lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2ccncc2S(N)(=O)=O)cc1
InChIKey: NSQHBCSUZOLMBS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 356.43, ALogP 0.03, HBA 6, HBD 3, PSA 145.24, QED 0.67
Compound (SMILES): N#Cc1cc2c(cc1Cl)SC(NNc1ccncc1S(N)(=O)=O)=NS2(=O)=O
InChIKey: CECJQYUBCZWVCE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 444.91, ALogP 1.02, HBA 9, HBD 3, PSA 167.4, QED 0.58
Compound (SMILES): Cc1cc2c(cc1Cl)SC(NNc1ccncc1S(N)(=O)=O)=NS2(=O)=O
InChIKey: YHRMUQQDTYBGQX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 433.92, ALogP 1.46, HBA 8, HBD 3, PSA 143.61, QED 0.62
Compound (SMILES): NS(=O)(=O)c1cnccc1NNC1=NS(=O)(=O)c2cnccc2S1
InChIKey: ZTZOBMFSGVVJCD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 386.44, ALogP -0.11, HBA 9, HBD 3, PSA 156.5, QED 0.61
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]2OC3(O[C@H]21)C([N+](=O)[O-])=CC(=[N+]([O-])[O-])C=C3[N+](=O)[O-]
InChIKey: LQZBDVDATBCNNN-UHEGPQQHSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against recombinant human P2X purinoceptor 3 (P2X3 )
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 717.26, ALogP -1.09, HBA 20, HBD 5, PSA 392.54, QED 0.08
Compound (SMILES): C(=C1\CCCN=C1c1cccnc1)\c1ccccc1
InChIKey: KRYNRVPZHUUTOR-NTCAYCPXSA-N
Target: Nicotinic acetylcholine receptor alpha8 subunit (SINGLE PROTEIN), Periplaneta americana
UniProt: H6TY12
Assay: Displacement of [3H]epibatidine from nAChR in Periplaneta americana (American cockroach) nerve cords membranes incubated at 24 degC for 2 hr by liquid scintillation counting method
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 248.33, ALogP 3.75, HBA 2, HBD 0, PSA 25.25, QED 0.79
Compound (SMILES): O=C(NCCSCc1ccccc1)c1ccccc1
InChIKey: LLVRQLGBXXYQQX-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 271.38, ALogP 3.35, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)Nc1ccccc1F
InChIKey: OOOVNHOIFALTIZ-SOFGYWHQSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 4246.83 nM (pChEMBL 5.369999885559082)
Descriptors: MW 273.26, ALogP 2.89, HBA 3, HBD 3, PSA 69.56, QED 0.59
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)Nc1ccccc1Cl
InChIKey: ZBVTYCHAECZWPS-SOFGYWHQSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 3706.63 nM (pChEMBL 5.429999828338623)
Descriptors: MW 289.72, ALogP 3.4, HBA 3, HBD 3, PSA 69.56, QED 0.6
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)Nc1cccc(F)c1
InChIKey: PXFQYERIXZVNLU-FNORWQNLSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 4302.21 nM (pChEMBL 5.369999885559082)
Descriptors: MW 273.26, ALogP 2.89, HBA 3, HBD 3, PSA 69.56, QED 0.59
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)Nc1cccc(Cl)c1
InChIKey: HQSAGGSYGVYRMT-FNORWQNLSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 3808.43 nM (pChEMBL 5.420000076293945)
Descriptors: MW 289.72, ALogP 3.4, HBA 3, HBD 3, PSA 69.56, QED 0.6
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)Nc1ccc(F)cc1
InChIKey: MLPHDUQOZKAGHK-KRXBUXKQSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 4366.42 nM (pChEMBL 5.360000133514404)
Descriptors: MW 273.26, ALogP 2.89, HBA 3, HBD 3, PSA 69.56, QED 0.59
Compound (SMILES): Oc1ccc(/C=C2\CCCN=C2c2cccnc2)c(O)c1
InChIKey: QRWSRVCUSXDCQU-UKTHLTGXSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]-epibatidine from Lymnaea stagnalis N-terminal FLAG-tagged AChBP expressed in HEK293 cells after 2 hrs by liquid scintillation counting
Measurement: Kd = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 280.33, ALogP 3.16, HBA 4, HBD 2, PSA 65.71, QED 0.89
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)Nc1ccc(Cl)cc1
InChIKey: QLFZPAXTWPSTQC-KRXBUXKQSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 3963.66 nM (pChEMBL 5.400000095367432)
Descriptors: MW 289.72, ALogP 3.4, HBA 3, HBD 3, PSA 69.56, QED 0.6
Compound (SMILES): Cc1ccccc1NC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: PDBFFXOPMVKXDS-VQHVLOKHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 4712.73 nM (pChEMBL 5.329999923706055)
Descriptors: MW 269.3, ALogP 3.06, HBA 3, HBD 3, PSA 69.56, QED 0.59
Compound (SMILES): Cc1cccc(NC(=O)/C=C/c2ccc(O)c(O)c2)c1
InChIKey: KFABJEHFICPFBB-SOFGYWHQSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 4799.42 nM (pChEMBL 5.320000171661377)
Descriptors: MW 269.3, ALogP 3.06, HBA 3, HBD 3, PSA 69.56, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)/C=C/c2ccc(O)c(O)c2)cc1
InChIKey: LAIQRLYWSPLUFU-WEVVVXLNSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 4829.57 nM (pChEMBL 5.320000171661377)
Descriptors: MW 269.3, ALogP 3.06, HBA 3, HBD 3, PSA 69.56, QED 0.59
Compound (SMILES): COc1ccccc1NC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: AWFUHISUKJQLHQ-VQHVLOKHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 5247.92 nM (pChEMBL 5.28000020980835)
Descriptors: MW 285.3, ALogP 2.76, HBA 4, HBD 3, PSA 78.79, QED 0.6
Compound (SMILES): COc1cccc(NC(=O)/C=C/c2ccc(O)c(O)c2)c1
InChIKey: DVEFFLBSEMHSOV-SOFGYWHQSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 5285.42 nM (pChEMBL 5.28000020980835)
Descriptors: MW 285.3, ALogP 2.76, HBA 4, HBD 3, PSA 78.79, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)c2cccc(F)c2)cc1
InChIKey: HQCVWNZJFCYZOD-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at human ERbeta expressed in african green monkey CV1 cells co-transfected with ERE-MMTV-Luc by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.4, ALogP 5.47, HBA 4, HBD 1, PSA 72.24, QED 0.34
Compound (SMILES): O=C(CC(Nc1ccc([N+](=O)[O-])cc1)c1cccc(F)c1)c1cccc(Cl)c1
InChIKey: JBHNSKHKWQLGNV-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human progesterone receptor B expressed in african green monkey CV1 cells co-transfected with MMTV-Luc after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.82, ALogP 5.81, HBA 4, HBD 1, PSA 72.24, QED 0.31
Compound (SMILES): O=C(CC(Nc1ccc([N+](=O)[O-])cc1)c1cccc(F)c1)c1ccc(F)cc1
InChIKey: DYJWFOYAGMZBFA-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human progesterone receptor B expressed in african green monkey CV1 cells co-transfected with MMTV-Luc after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.37, ALogP 5.3, HBA 4, HBD 1, PSA 72.24, QED 0.34
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(c3)N(Cc3cc(Cl)ccc3C(F)(F)F)CCN4)cn2)CC1
InChIKey: LJKJYKWDLJUZHA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK14
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 502.97, ALogP 5, HBA 6, HBD 1, PSA 47.53, QED 0.54
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(c3)N(Cc3c(F)ccc(F)c3Cl)CCN4)cn2)CC1
InChIKey: DLWMVUDMPMKGEE-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA3
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 470.96, ALogP 4.26, HBA 6, HBD 1, PSA 47.53, QED 0.57
Compound (SMILES): COc1cc(OC)c(OC)cc1C=O
InChIKey: IAJBQAYHSQIQRE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 196.2, ALogP 1.52, HBA 4, HBD 0, PSA 44.76, QED 0.68
Compound (SMILES): COc1ccc2c(c1)c1c(n2C(=O)c2c(Cl)cc(Cl)cc2Cl)CCN(CCCOc2cc(F)cc(C3(OC)CCOCC3)c2)C1.Cl
InChIKey: REFAJBAAPNOYGB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as inhibition of 12-hydroxyheptadecatrienoic acid production by HPLC method
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 676.01, ALogP 7.92, HBA 7, HBD 0, PSA 62.16, QED 0.17
Compound (SMILES): COc1ccc2c(c1)c1c(n2C(=O)c2ccc(Br)cc2)CCN(CCCOc2cc(F)cc(C3(OC)CCOCC3)c2)C1.Cl
InChIKey: GDXBMARFQKCCNT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as inhibition of 12-hydroxyheptadecatrienoic acid production by HPLC method
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 651.57, ALogP 6.72, HBA 7, HBD 0, PSA 62.16, QED 0.19
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]c(-c3ccccc3)nc2c1
InChIKey: FHOXCSDDMCCTPM-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 239.23, ALogP 3.14, HBA 3, HBD 1, PSA 71.82, QED 0.55
Compound (SMILES): S=c1[nH]nc(-c2ccccc2)o1
InChIKey: FOHWXVBZGSVUGO-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 178.22, ALogP 2.4, HBA 3, HBD 1, PSA 41.82, QED 0.68
Compound (SMILES): CC(/C=C/C(=O)NO)=C\[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3\C[C@@H](O)C[C@@H](O)C3)CCC[C@]12C
InChIKey: QOEMKJVIXGOYHR-LEFFEYMYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 after 10 mins by fluorometric assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 429.6, ALogP 4.61, HBA 4, HBD 4, PSA 89.79, QED 0.22
Compound (SMILES): C[C@H](CCCCC(=O)NO)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C
InChIKey: VQOFDBAMMDVJMI-AHAWINGJSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 after 10 mins by fluorometric assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 419.61, ALogP 4.66, HBA 4, HBD 4, PSA 89.79, QED 0.27
Compound (SMILES): Cc1cccc(-c2[nH]c(Cc3cccc(C(N)=O)c3)nc2-c2ccc3ncccc3c2)n1
InChIKey: CJTQBCMGMLTHPI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 419.49, ALogP 4.69, HBA 4, HBD 2, PSA 97.55, QED 0.43
Compound (SMILES): CC(=O)Oc1ccc2c(C)cc(=O)[nH]c2c1
InChIKey: MJUQZIOCDRSGDY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 217.22, ALogP 1.76, HBA 3, HBD 1, PSA 59.16, QED 0.58
Compound (SMILES): COc1ccc(NCc2ccc3nc(N)nc(N)c3c2)cc1OC
InChIKey: FDHLKVXBJSMYEW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR by spectrophotometric assay
Measurement: Ki = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 325.37, ALogP 2.42, HBA 7, HBD 3, PSA 108.31, QED 0.66
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)C1CCC(CNc2nc(=S)[nH]c3ccccc23)CC1
InChIKey: NFBVEMGVKJRFLK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 455.03, ALogP 5.52, HBA 4, HBD 3, PSA 69.81, QED 0.41
Compound (SMILES): Fc1ccc(C(Cl)Cn2ncc3c(Nc4cccc(F)c4)ncnc32)cc1
InChIKey: AAMZEJILAVQVEW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Mixed-type inhibition of histidine-tagged human recombinant ABL expressed in baculovirus system assessed as [gamma32P]ATP utilization after 10 mins by liquid scintillation counting using ATP as substrate
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 385.81, ALogP 4.83, HBA 5, HBD 1, PSA 55.63, QED 0.5
Compound (SMILES): C[C@H](CCCCNC(=O)CS)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C
InChIKey: OABZPOSBWXFOFX-AABZZBOGSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 after 10 mins by fluorometric assay
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 449.7, ALogP 4.81, HBA 4, HBD 4, PSA 69.56, QED 0.32
Compound (SMILES): CCOC(=O)CCCOc1cc(NCc2ccc3nc(N)nc(N)c3c2)ccc1OC
InChIKey: YUHXPHNBJFUHSN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR by spectrophotometric assay
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 425.49, ALogP 3.14, HBA 9, HBD 3, PSA 134.61, QED 0.33
Compound (SMILES): COC(=O)CCCCOc1cc(NCc2ccc3nc(N)nc(N)c3c2)ccc1OC
InChIKey: YRXPCPGTMSVNEK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR by spectrophotometric assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 425.49, ALogP 3.14, HBA 9, HBD 3, PSA 134.61, QED 0.33
Compound (SMILES): COC(=O)c1ccc(COc2cc(NCc3ccc4nc(N)nc(N)c4c3)ccc2OC)cc1
InChIKey: BYCSTMIHRAHFHA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR by spectrophotometric assay
Measurement: Ki = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 459.51, ALogP 3.78, HBA 9, HBD 3, PSA 134.61, QED 0.34
Compound (SMILES): CCCN(Cc1ccc2nc(N)nc(N)c2c1)c1ccc(OC)c(OCCCCC(=O)OC)c1
InChIKey: HLWHXSAKXSQPIC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR by spectrophotometric assay
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 467.57, ALogP 3.94, HBA 9, HBD 2, PSA 125.82, QED 0.3
Compound (SMILES): COc1cc2[nH]c(=O)n(Cc3ccc(C(=O)NCc4ccc(C)cc4)cc3)c(=O)c2cc1OC
InChIKey: HKPPORWGLYITLI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 459.5, ALogP 2.99, HBA 6, HBD 2, PSA 102.42, QED 0.44
Compound (SMILES): COc1ccc(NCc2ccc3nc(N)nc(N)c3c2)cc1OCCCC(=O)O
InChIKey: HRLJXDNIMDPPNN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR by spectrophotometric assay
Measurement: Ki = 49.8 nM (pChEMBL 7.300000190734863)
Descriptors: MW 397.44, ALogP 2.66, HBA 8, HBD 4, PSA 145.61, QED 0.4
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCOc1ccc(Cl)cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: ZPAUPGVRHFKPAD-UHFFFAOYSA-M
Target: Cell division protein FtsZ (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A031
Assay: Inhibition of Staphylococcus aureus recombinant FTsZ preincubated for 10 mins followed by compound addition measured after 30 mins by Cytophos phosphate assay
Measurement: IC50 = 37800 nM (pChEMBL 4.420000076293945)
Descriptors: MW 490.96, ALogP 5.59, HBA 5, HBD 0, PSA 50.03, QED 0.25
Compound (SMILES): Cc1cc(NC(=O)NCCN2CCC(O)(Cc3ccccc3)CC2)c2ccccc2n1.O=S(=O)(O)O
InChIKey: LEYHUWYWUPRPEV-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Binding affinity to human urotensin 2 receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 418.54, ALogP 3.73, HBA 4, HBD 3, PSA 77.49, QED 0.57
Compound (SMILES): Cc1c(N)c(=O)n(-c2ccccc2)n1C
InChIKey: RLFWWDJHLFCNIJ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 203.25, ALogP 1.07, HBA 4, HBD 1, PSA 52.95, QED 0.75
Compound (SMILES): COc1ccc(C2(O)CCN(CCCn3c4ccccc4c4ccccc43)CC2)cc1
InChIKey: XZPJYOWZGPSDDJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1-mediated [3H]GABA uptake expressed in human HEK cells
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 414.55, ALogP 5.18, HBA 4, HBD 1, PSA 37.63, QED 0.47
Compound (SMILES): O=C(NCCSc1ccccc1)c1ccccc1Cl
InChIKey: NNWNQVMEKRJJMU-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 291.8, ALogP 3.86, HBA 2, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I
InChIKey: FFINMCNLQNTKLU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1139.76
Compound (SMILES): COc1ccncc1S(N)(=O)=O
InChIKey: YLDUTJXETDRGDZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 7340 nM (pChEMBL 5.130000114440918)
Descriptors: MW 188.21, ALogP -0.26, HBA 4, HBD 1, PSA 82.28, QED 0.69
Compound (SMILES): CCOc1ccncc1S(N)(=O)=O
InChIKey: MQJPVIGZIDYFMM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 202.24, ALogP 0.13, HBA 4, HBD 1, PSA 82.28, QED 0.75
Compound (SMILES): N#Cc1ccc(Oc2ccncc2S(N)(=O)=O)cc1
InChIKey: SUYXGHCYAUOKRH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 6640 nM (pChEMBL 5.179999828338623)
Descriptors: MW 275.29, ALogP 1.39, HBA 5, HBD 1, PSA 106.07, QED 0.91
Compound (SMILES): NS(=O)(=O)c1cnccc1Oc1ccc(F)cc1
InChIKey: AJOXYVWAKWQVRZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 9160 nM (pChEMBL 5.039999961853027)
Descriptors: MW 268.27, ALogP 1.66, HBA 4, HBD 1, PSA 82.28, QED 0.92
Compound (SMILES): NS(=O)(=O)c1cnccc1Oc1cccc2cccnc12
InChIKey: YEXUPIWQHCCQQA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 10320 nM (pChEMBL 4.989999771118164)
Descriptors: MW 301.33, ALogP 2.07, HBA 5, HBD 1, PSA 95.17, QED 0.8
Compound (SMILES): Cc1ccc2cccc(Oc3ccncc3S(N)(=O)=O)c2n1
InChIKey: LNNGPAKWWNABIA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 10320 nM (pChEMBL 4.989999771118164)
Descriptors: MW 315.35, ALogP 2.38, HBA 5, HBD 1, PSA 95.17, QED 0.8
Compound (SMILES): NS(=O)(=O)c1cnccc1Sc1cccc[n+]1[O-]
InChIKey: DQAURQJZVIJAAO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 7620 nM (pChEMBL 5.119999885559082)
Descriptors: MW 283.33, ALogP 0.51, HBA 5, HBD 1, PSA 99.99, QED 0.65
Compound (SMILES): Cn1nnnc1Sc1ccncc1S(N)(=O)=O
InChIKey: QTDUQCQNDOKLDS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned carbonic anhydrase 12 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 272.31, ALogP -0.6, HBA 8, HBD 1, PSA 116.65, QED 0.79
Compound (SMILES): NS(=O)(=O)c1cnccc1Sc1nnns1
InChIKey: NBXXFQIMPOWTSV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned carbonic anhydrase 12 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 275.34, ALogP 0.13, HBA 8, HBD 1, PSA 111.72, QED 0.85
Compound (SMILES): NS(=O)(=O)c1cnccc1Sc1nc2ccc([N+](=O)[O-])cc2s1
InChIKey: CVJNMVSJWKVRHG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned carbonic anhydrase 12 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 368.42, ALogP 2.4, HBA 8, HBD 1, PSA 129.08, QED 0.55
Compound (SMILES): NS(=O)(=O)c1cnccc1Sc1ccncc1S(N)(=O)=O
InChIKey: JYMNSJBFCKCLMB-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned carbonic anhydrase 12 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 346.42, ALogP -0.08, HBA 7, HBD 2, PSA 146.1, QED 0.79
Compound (SMILES): CN1CCN(C2=C(Cl)C(=O)c3ccccc3C2=O)CC1
InChIKey: GUNUJEHGUYLPRR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 290.75, ALogP 1.76, HBA 4, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): CSc1ccncc1S(N)(=O)=O
InChIKey: PLOUCIVACOBALV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned carbonic anhydrase 12 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 204.28, ALogP 0.45, HBA 4, HBD 1, PSA 73.05, QED 0.71
Compound (SMILES): N#CCSc1ccncc1S(N)(=O)=O
InChIKey: JOIYJNZMYUXKRS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned carbonic anhydrase 12 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 229.29, ALogP 0.34, HBA 5, HBD 1, PSA 96.84, QED 0.75
Compound (SMILES): C#CCSc1ccncc1S(N)(=O)=O
InChIKey: DGLKDMDQEUWHSZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned carbonic anhydrase 12 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 228.3, ALogP 0.45, HBA 4, HBD 1, PSA 73.05, QED 0.6
Compound (SMILES): NS(=O)(=O)c1cnccc1SCc1ccccc1
InChIKey: FUJBJSOIYVUFSM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned carbonic anhydrase 12 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 280.37, ALogP 2.02, HBA 4, HBD 1, PSA 73.05, QED 0.87
Compound (SMILES): NC(=O)CSc1ccncc1S(N)(=O)=O
InChIKey: GMEZLQXYYUCJAQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned carbonic anhydrase 12 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 247.3, ALogP -0.69, HBA 5, HBD 2, PSA 116.14, QED 0.68
Compound (SMILES): C=CCNc1ccncc1S(N)(=O)=O
InChIKey: HYUSVYAJBKXAKB-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned carbonic anhydrase 12 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 213.26, ALogP 0.33, HBA 4, HBD 2, PSA 85.08, QED 0.71
Compound (SMILES): CC1CC=NN1c1ccncc1S(N)(=O)=O
InChIKey: LMKCKKHGIIIBOX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned carbonic anhydrase 12 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 240.29, ALogP 0.31, HBA 5, HBD 1, PSA 88.65, QED 0.81
Compound (SMILES): CNNc1ccncc1S(N)(=O)=O
InChIKey: CKTSHDQZQGLANI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned carbonic anhydrase 12 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 202.24, ALogP -0.72, HBA 5, HBD 3, PSA 97.11, QED 0.56
Compound (SMILES): NNc1ccncc1S(N)(=O)=O
InChIKey: PTRSDYFZXIJRKG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned carbonic anhydrase 12 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 188.21, ALogP -0.99, HBA 5, HBD 3, PSA 111.1, QED 0.41
Compound (SMILES): C=CCNC1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: PYIGZVBXHAUBPU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 247.68, ALogP 2.29, HBA 3, HBD 1, PSA 46.17, QED 0.83
Compound (SMILES): N=C/C=N/c1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIKey: BSXYDTDHVOQHQJ-DSPHFGOZSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 348.43, ALogP 4.6, HBA 5, HBD 3, PSA 91.33, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2ccncc2S(N)(=O)=O)cc1
InChIKey: NSQHBCSUZOLMBS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned carbonic anhydrase 12 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 356.43, ALogP 0.03, HBA 6, HBD 3, PSA 145.24, QED 0.67
Compound (SMILES): N#Cc1cc2c(cc1Cl)SC(NNc1ccncc1S(N)(=O)=O)=NS2(=O)=O
InChIKey: CECJQYUBCZWVCE-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned carbonic anhydrase 12 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 444.91, ALogP 1.02, HBA 9, HBD 3, PSA 167.4, QED 0.58
Compound (SMILES): Cc1cc2c(cc1Cl)SC(NNc1ccncc1S(N)(=O)=O)=NS2(=O)=O
InChIKey: YHRMUQQDTYBGQX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned carbonic anhydrase 12 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 433.92, ALogP 1.46, HBA 8, HBD 3, PSA 143.61, QED 0.62
Compound (SMILES): NS(=O)(=O)c1cnccc1NNC1=NS(=O)(=O)c2cnccc2S1
InChIKey: ZTZOBMFSGVVJCD-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned carbonic anhydrase 12 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 386.44, ALogP -0.11, HBA 9, HBD 3, PSA 156.5, QED 0.61
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]2OC3(O[C@H]21)C([N+](=O)[O-])=CC(=[N+]([O-])[O-])C=C3[N+](=O)[O-]
InChIKey: LQZBDVDATBCNNN-UHEGPQQHSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against recombinant human P2X purinoceptor 3 (P2X3 )
Measurement: EC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 717.26, ALogP -1.09, HBA 20, HBD 5, PSA 392.54, QED 0.08
Compound (SMILES): O=C(NCCSCc1ccccc1)c1ccccc1
InChIKey: LLVRQLGBXXYQQX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 271.38, ALogP 3.35, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): Cc1ccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)c2cccc(F)c2)cc1
InChIKey: HQCVWNZJFCYZOD-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor expressed in african green monkey CV1 cells co-transfected with MMTV-Luc by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.4, ALogP 5.47, HBA 4, HBD 1, PSA 72.24, QED 0.34
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(c3)N(Cc3cc(Cl)ccc3C(F)(F)F)CCN4)cn2)CC1
InChIKey: LJKJYKWDLJUZHA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1A
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 502.97, ALogP 5, HBA 6, HBD 1, PSA 47.53, QED 0.54
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(c3)N(Cc3c(F)ccc(F)c3Cl)CCN4)cn2)CC1
InChIKey: DLWMVUDMPMKGEE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K4
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 470.96, ALogP 4.26, HBA 6, HBD 1, PSA 47.53, QED 0.57
Compound (SMILES): COc1cc(OC)c(OC)cc1C=O
InChIKey: IAJBQAYHSQIQRE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 196.2, ALogP 1.52, HBA 4, HBD 0, PSA 44.76, QED 0.68
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]c(-c3ccccc3)nc2c1
InChIKey: FHOXCSDDMCCTPM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 239.23, ALogP 3.14, HBA 3, HBD 1, PSA 71.82, QED 0.55
Compound (SMILES): S=c1[nH]nc(-c2ccccc2)o1
InChIKey: FOHWXVBZGSVUGO-UHFFFAOYSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: PUBCHEM_BIOASSAY: Trypsin Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 13290 nM (pChEMBL 4.880000114440918)
Descriptors: MW 178.22, ALogP 2.4, HBA 3, HBD 1, PSA 41.82, QED 0.68
Compound (SMILES): Cc1cccc(-c2[nH]c(Cc3cccc(C(N)=O)c3)nc2-c2ccc3ncccc3c2)n1
InChIKey: CJTQBCMGMLTHPI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 419.49, ALogP 4.69, HBA 4, HBD 2, PSA 97.55, QED 0.43
Compound (SMILES): CC(=O)Oc1ccc2c(C)cc(=O)[nH]c2c1
InChIKey: MJUQZIOCDRSGDY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 217.22, ALogP 1.76, HBA 3, HBD 1, PSA 59.16, QED 0.58
Compound (SMILES): COc1ccc(NCc2ccc3nc(N)nc(N)c3c2)cc1OC
InChIKey: FDHLKVXBJSMYEW-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q27793
Assay: Inhibition of Trypanosoma cruzi DHFR by Lineweaver-Burke plot
Measurement: Ki = 4.75 nM (pChEMBL 8.319999694824219)
Descriptors: MW 325.37, ALogP 2.42, HBA 7, HBD 3, PSA 108.31, QED 0.66
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)C1CCC(CNc2nc(=S)[nH]c3ccccc23)CC1
InChIKey: NFBVEMGVKJRFLK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 455.03, ALogP 5.52, HBA 4, HBD 3, PSA 69.81, QED 0.41
Compound (SMILES): Fc1ccc(C(Cl)Cn2ncc3c(Nc4cccc(F)c4)ncnc32)cc1
InChIKey: AAMZEJILAVQVEW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of histidine-tagged human recombinant ABL expressed in baculovirus system assessed as [gamma32P]ATP utilization after 10 mins by liquid scintillation counting using abtide peptide as substrate
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 385.81, ALogP 4.83, HBA 5, HBD 1, PSA 55.63, QED 0.5
Compound (SMILES): CCOC(=O)CCCOc1cc(NCc2ccc3nc(N)nc(N)c3c2)ccc1OC
InChIKey: YUHXPHNBJFUHSN-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q27793
Assay: Inhibition of Trypanosoma cruzi DHFR by Lineweaver-Burke plot
Measurement: Ki = 5.68 nM (pChEMBL 8.25)
Descriptors: MW 425.49, ALogP 3.14, HBA 9, HBD 3, PSA 134.61, QED 0.33
Compound (SMILES): COc1cc2[nH]c(=O)n(Cc3ccc(C(=O)NCc4ccc(C)cc4)cc3)c(=O)c2cc1OC
InChIKey: HKPPORWGLYITLI-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 459.5, ALogP 2.99, HBA 6, HBD 2, PSA 102.42, QED 0.44
Compound (SMILES): Cc1cc(NC(=O)NCCN2CCC(O)(Cc3ccccc3)CC2)c2ccccc2n1.O=S(=O)(O)O
InChIKey: LEYHUWYWUPRPEV-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8VIH9
Assay: Binding affinity to mouse urotensin 2 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 418.54, ALogP 3.73, HBA 4, HBD 3, PSA 77.49, QED 0.57
Compound (SMILES): COc1ccc(C2(O)CCN(CCCn3c4ccccc4c4ccccc43)CC2)cc1
InChIKey: XZPJYOWZGPSDDJ-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2-mediated [3H]GABA uptake expressed in human HEK cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 414.55, ALogP 5.18, HBA 4, HBD 1, PSA 37.63, QED 0.47
Compound (SMILES): O=C(NCCSc1ccccc1)c1ccccc1Cl
InChIKey: NNWNQVMEKRJJMU-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 291.8, ALogP 3.86, HBA 2, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I
InChIKey: FFINMCNLQNTKLU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1139.76
Compound (SMILES): CCOc1ccncc1S(N)(=O)=O
InChIKey: MQJPVIGZIDYFMM-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human full length carbonic anhydrase 14 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 52.2 nM (pChEMBL 7.28000020980835)
Descriptors: MW 202.24, ALogP 0.13, HBA 4, HBD 1, PSA 82.28, QED 0.75
Compound (SMILES): NS(=O)(=O)c1cnccc1Oc1cccc2cccnc12
InChIKey: YEXUPIWQHCCQQA-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human full length carbonic anhydrase 14 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 59.7 nM (pChEMBL 7.21999979019165)
Descriptors: MW 301.33, ALogP 2.07, HBA 5, HBD 1, PSA 95.17, QED 0.8
Compound (SMILES): Cc1ccc2cccc(Oc3ccncc3S(N)(=O)=O)c2n1
InChIKey: LNNGPAKWWNABIA-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human full length carbonic anhydrase 14 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 315.35, ALogP 2.38, HBA 5, HBD 1, PSA 95.17, QED 0.8
Compound (SMILES): NS(=O)(=O)c1cnccc1Sc1ccncc1S(N)(=O)=O
InChIKey: JYMNSJBFCKCLMB-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human full length carbonic anhydrase 14 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 346.42, ALogP -0.08, HBA 7, HBD 2, PSA 146.1, QED 0.79
Compound (SMILES): CN1CCN(C2=C(Cl)C(=O)c3ccccc3C2=O)CC1
InChIKey: GUNUJEHGUYLPRR-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  40018 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 290.75, ALogP 1.76, HBA 4, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): CSc1ccncc1S(N)(=O)=O
InChIKey: PLOUCIVACOBALV-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human full length carbonic anhydrase 14 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 98.3 nM (pChEMBL 7.010000228881836)
Descriptors: MW 204.28, ALogP 0.45, HBA 4, HBD 1, PSA 73.05, QED 0.71
Compound (SMILES): N#CCSc1ccncc1S(N)(=O)=O
InChIKey: JOIYJNZMYUXKRS-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human full length carbonic anhydrase 14 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 229.29, ALogP 0.34, HBA 5, HBD 1, PSA 96.84, QED 0.75
Compound (SMILES): C#CCSc1ccncc1S(N)(=O)=O
InChIKey: DGLKDMDQEUWHSZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human full length carbonic anhydrase 14 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 56.4 nM (pChEMBL 7.25)
Descriptors: MW 228.3, ALogP 0.45, HBA 4, HBD 1, PSA 73.05, QED 0.6
Compound (SMILES): NS(=O)(=O)c1cnccc1SCc1ccccc1
InChIKey: FUJBJSOIYVUFSM-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human full length carbonic anhydrase 14 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 68.2 nM (pChEMBL 7.170000076293945)
Descriptors: MW 280.37, ALogP 2.02, HBA 4, HBD 1, PSA 73.05, QED 0.87
Compound (SMILES): NC(=O)CSc1ccncc1S(N)(=O)=O
InChIKey: GMEZLQXYYUCJAQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human full length carbonic anhydrase 14 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 247.3, ALogP -0.69, HBA 5, HBD 2, PSA 116.14, QED 0.68
Compound (SMILES): C=CCNc1ccncc1S(N)(=O)=O
InChIKey: HYUSVYAJBKXAKB-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human full length carbonic anhydrase 14 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 213.26, ALogP 0.33, HBA 4, HBD 2, PSA 85.08, QED 0.71
Compound (SMILES): CC1CC=NN1c1ccncc1S(N)(=O)=O
InChIKey: LMKCKKHGIIIBOX-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human full length carbonic anhydrase 14 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 240.29, ALogP 0.31, HBA 5, HBD 1, PSA 88.65, QED 0.81
Compound (SMILES): CNNc1ccncc1S(N)(=O)=O
InChIKey: CKTSHDQZQGLANI-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human full length carbonic anhydrase 14 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 95.7 nM (pChEMBL 7.019999980926514)
Descriptors: MW 202.24, ALogP -0.72, HBA 5, HBD 3, PSA 97.11, QED 0.56
Compound (SMILES): NNc1ccncc1S(N)(=O)=O
InChIKey: PTRSDYFZXIJRKG-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human full length carbonic anhydrase 14 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 93.4 nM (pChEMBL 7.03000020980835)
Descriptors: MW 188.21, ALogP -0.99, HBA 5, HBD 3, PSA 111.1, QED 0.41
Compound (SMILES): C=CCNC1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: PYIGZVBXHAUBPU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 247.68, ALogP 2.29, HBA 3, HBD 1, PSA 46.17, QED 0.83
Compound (SMILES): N=C/C=N/c1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIKey: BSXYDTDHVOQHQJ-DSPHFGOZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 348.43, ALogP 4.6, HBA 5, HBD 3, PSA 91.33, QED 0.46