lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN(CCC)[C@H]1CCc2cc(F)c3[nH]ccc3c2C1
InChIKey: YCTBHVBIEDZWCH-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor beta expressed in CHO-K1 cells, using [3H]5-HT as the radioligand.
Measurement: Ki = 948 nM (pChEMBL 6.019999980926514)
Descriptors: MW 288.41, ALogP 4.29, HBA 1, HBD 1, PSA 19.03, QED 0.87
Compound (SMILES): Clc1ccc(CN2CC=C(c3nc4cc(Cl)ccc4[nH]3)CC2)cc1
InChIKey: COYPPYFVEXHGJK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine receptor subtype hD4 expressed in HEK293 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 358.27, ALogP 5.16, HBA 2, HBD 1, PSA 31.92, QED 0.7
Compound (SMILES): Cc1ccc2c(=O)c3cccc(CC(=O)O)c3oc2c1C
InChIKey: XGOYIMQSIKSOBS-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Competitive binding affinity to mouse C-terminal STING domain (139 to 378 residues) in presence of c-di-GMP by isothermal titration calorimetric method
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 282.3, ALogP 3.19, HBA 3, HBD 1, PSA 67.51, QED 0.73
Compound (SMILES): C1=C(c2nc3ccccc3o2)CCN(Cc2ccccc2)C1
InChIKey: LMRUSDUZVDKYMF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine receptor subtype hD4 expressed in HEK293 cells
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 290.37, ALogP 4.12, HBA 3, HBD 0, PSA 29.27, QED 0.73
Compound (SMILES): N=C(N)c1ccc(O)c(/C=C/CNC(=O)c2ccc(-c3ncc[nH]3)cc2)c1
InChIKey: GLNPWSNDLRNRPS-OWOJBTEDSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of trypsin.
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 361.41, ALogP 2.51, HBA 4, HBD 5, PSA 127.88, QED 0.34
Compound (SMILES): CN(C)Cc1nc2c(n1Cc1ccccc1)C(=O)N(C)C1=N[C@@H]3CCC[C@@H]3N12
InChIKey: FNRFRDMRYQFPBG-CVEARBPZSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 378.48, ALogP 2.18, HBA 6, HBD 0, PSA 56.97, QED 0.82
Compound (SMILES): CCCN(CCC)C1CCc2ccc3c(c(C=O)cn3C)c2C1
InChIKey: WZFMGRURRVAGFE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor beta expressed in CHO-K1 cells, using [3H]5-HT as the radioligand.
Measurement: Ki = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 312.46, ALogP 3.97, HBA 3, HBD 0, PSA 25.24, QED 0.75
Compound (SMILES): CCCN(CCC)C1CCc2ccc3c(c2C1)CC(=O)N3
InChIKey: BWVZSNTTXZIRLY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor beta expressed in CHO-K1 cells, using [3H]5-HT as the radioligand.
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 286.42, ALogP 3.16, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): CCO/C(O)=C1\CN2CC(CCC2CN(C)C)C1=O
InChIKey: ONWKWAMFSRFAOY-WYMLVPIESA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity of compound was determined towards human Muscarinic acetylcholine receptor M3 using [3H]QNB radioligand
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 268.36, ALogP 1.02, HBA 5, HBD 1, PSA 53.01, QED 0.61
Compound (SMILES): Cc1c(O)c(=O)ccn1C
InChIKey: TZXKOCQBRNJULO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of KDM4A (unknown origin) measured by LANCEUltra assay
Measurement: IC50 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 139.15, ALogP 0.4, HBA 3, HBD 1, PSA 42.23, QED 0.56
Compound (SMILES): N=C(N)c1ccc(O)c(/C=C/CNC(=O)c2ccc(-c3c[nH]cn3)cc2)c1
InChIKey: GHYAMUIQUOQEJY-OWOJBTEDSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of trypsin.
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 361.41, ALogP 2.51, HBA 4, HBD 5, PSA 127.88, QED 0.34
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NC/C=C/c2cc(C(=N)N)ccc2O)cc1
InChIKey: INJGCNYLOZFBRY-SNAWJCMRSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of trypsin.
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 351.45, ALogP 3.42, HBA 3, HBD 4, PSA 99.2, QED 0.49
Compound (SMILES): Cc1nc(/N=N/c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: PNFZSRRRZNXSMF-WUKNDPDISA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Evaluated for agonist activity against phospholipase C coupled recombinant human P2Y purinoceptor 2 (P2Y2)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.38, ALogP 1.43, HBA 11, HBD 5, PSA 250.41, QED 0.15
Compound (SMILES): CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O
InChIKey: LZNWYQJJBLGYLT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 337.38, ALogP 1.64, HBA 6, HBD 2, PSA 99.6, QED 0.87
Compound (SMILES): COc1ccc(CCNC(=O)C(=O)c2c[nH]c3ccccc23)cc1OC
InChIKey: ILGLDRVWVDDPCM-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1R assessed as incorporation of p33 using [gammaP33]-ATP by microplate scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.39, ALogP 2.73, HBA 4, HBD 2, PSA 80.42, QED 0.51
Compound (SMILES): Cc1nc(/N=N/c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: XYBQYEJAMIDMPT-WUKNDPDISA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: The compound was evaluated for antagonist activity against recombinant human P2X purinoceptor 3 (P2X3 )
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 511.38, ALogP 1.43, HBA 11, HBD 5, PSA 250.41, QED 0.15
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)C(=O)c1c[nH]c2ccccc12
InChIKey: UEFJTYLAIMENNY-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1R assessed as incorporation of p33 using [gammaP33]-ATP by microplate scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.78, ALogP 3.36, HBA 2, HBD 2, PSA 61.96, QED 0.56
Compound (SMILES): c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2
InChIKey: HOKDBMAJZXIPGC-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi Trypanothione reductase
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 322.48, ALogP 4.63, HBA 3, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): CCCN(CCC)C1CCc2cc(F)c3[nH]cc(C#N)c3c2C1
InChIKey: YNVHOSVITIKRBS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor beta expressed in CHO-K1 cells, using [3H]5-HT as the radioligand.
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 313.42, ALogP 4.16, HBA 2, HBD 1, PSA 42.82, QED 0.9
Compound (SMILES): CCCN(CCC)C1CCc2cc(F)c3c(c(C=O)cn3C)c2C1
InChIKey: JYSLVWOAWZHHQD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor beta expressed in CHO-K1 cells, using [3H]5-HT as the radioligand.
Measurement: Ki = 618 nM (pChEMBL 6.210000038146973)
Descriptors: MW 330.45, ALogP 4.11, HBA 3, HBD 0, PSA 25.24, QED 0.74
Compound (SMILES): CCCc1c[nH]c2c(F)cc3c(c12)CC(N(CCC)CCC)CC3
InChIKey: HCDLXJXEGJTMHB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor beta expressed in CHO-K1 cells, using [3H]5-HT as the radioligand.
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 330.49, ALogP 5.24, HBA 1, HBD 1, PSA 19.03, QED 0.74
Compound (SMILES): Cc1cccc(NC(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c1
InChIKey: KDFQABSFVYLGPM-JOCHJYFZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 398.47, ALogP 3.96, HBA 3, HBD 2, PSA 73.8, QED 0.7
Compound (SMILES): Nc1nc(N)c(N=O)c(OCC2CCCCC2)n1
InChIKey: DGWXOLHKVGDQLN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1) at 12.5 uM ATP
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 251.29, ALogP 2, HBA 7, HBD 2, PSA 116.48, QED 0.79
Compound (SMILES): O=C(N[C@@H]1CNCCCC1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: XYUFCXJZFZPEJD-ZZWBGTBQSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 2
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 550.52, ALogP 2.15, HBA 10, HBD 7, PSA 202.72, QED 0.17
Compound (SMILES): CN1C2CCC1C(NC(=O)c1ccc(O)cc1)C(OC(=O)c1cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c1)C2
InChIKey: DWBQHQGWEQXPKL-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 2
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 576.56, ALogP 2.63, HBA 10, HBD 6, PSA 193.93, QED 0.18
Compound (SMILES): O=C(NC1CN2CCC(CC2)C1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: MGQDMSJZRRHMFT-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 2
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 576.56, ALogP 2.49, HBA 10, HBD 6, PSA 193.93, QED 0.18
Compound (SMILES): CCCN(CCC)C1CCc2cc(F)c3[nH]cc(C=O)c3c2C1
InChIKey: ICOOOYKBBQSJND-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor beta expressed in CHO-K1 cells, using [3H]5-HT as the radioligand.
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 316.42, ALogP 4.1, HBA 2, HBD 1, PSA 36.1, QED 0.81
Compound (SMILES): CCCNC1CCc2cc(F)ccc2C1
InChIKey: FPJDYLPAAFVKBL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor beta expressed in CHO-K1 cells, using [3H]5-HT as the radioligand.
Measurement: Ki = 1512 nM (pChEMBL 5.820000171661377)
Descriptors: MW 207.29, ALogP 2.68, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): CCCN(CCC)C1CCc2cc(F)c3[nH]cc(C(=O)CC)c3c2C1
InChIKey: UTKHSRGDDNRWQN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from CHO-K1 cells, using [3H]U-86,170 as the radioligand.
Measurement: Ki = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 344.47, ALogP 4.88, HBA 2, HBD 1, PSA 36.1, QED 0.73
Compound (SMILES): Nc1nc2ccccc2[nH]1
InChIKey: JWYUFVNJZUSCSM-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Binding affinity to recombinant His-tagged MTH1 (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 18000 nM (pChEMBL 4.75)
Descriptors: MW 133.15, ALogP 1.15, HBA 2, HBD 2, PSA 54.7, QED 0.57
Compound (SMILES): CN1C(=O)c2c(nc(Cc3ccccc3)n2CC2CCCCC2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: DDEYHCUUMKVINB-UXHICEINSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Evaluated for inhibitory activity against Phosphodiesterase 5 (PDE5) purified from bovine lung
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 417.56, ALogP 4.24, HBA 5, HBD 0, PSA 53.73, QED 0.75
Compound (SMILES): CN1C(=O)c2c(nc(Cc3ccccc3)n2C)N2CC3(CCCC3)N=C12
InChIKey: FDLNSFZSXCHIGD-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 349.44, ALogP 2.59, HBA 5, HBD 0, PSA 53.73, QED 0.84
Compound (SMILES): O=C(NC1CCC[C@@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: IRGJDPZJEUYSKS-LFABVHOISA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 2
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 521.48, ALogP 2.95, HBA 9, HBD 6, PSA 190.69, QED 0.2
Compound (SMILES): CCCN(CCC)[C@H]1CCc2cc(F)c3[nH]cc(C=O)c3c2C1
InChIKey: ICOOOYKBBQSJND-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor beta expressed in CHO-K1 cells, using [3H]5-HT as the radioligand.
Measurement: Ki = 179 nM (pChEMBL 6.75)
Descriptors: MW 316.42, ALogP 4.1, HBA 2, HBD 1, PSA 36.1, QED 0.81
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H](CN1CCCC1)c1cccc(OCC(=O)O)c1
InChIKey: JKYJSFISYHSNOE-NRFANRHFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 465.38, ALogP 4.29, HBA 4, HBD 1, PSA 70.08, QED 0.6
Compound (SMILES): CCCN(CC1CC1)C1CCc2ccc3[nH]ccc3c2C1
InChIKey: JBAXPLUIYUXVCS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: In vitro binding affinity against cloned mammalian Dopamine receptor D3 expressed in CHO cells by, using [3H]-spiperone as radioligand
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 282.43, ALogP 4.15, HBA 1, HBD 1, PSA 19.03, QED 0.87
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)NCCc1ccc(O)cc1
InChIKey: BAIUIZQDBMFOMK-AOYPEHQESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity towards 72 kDa gelatinase (Matrix metalloprotease-2)
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 505.62, ALogP 3.49, HBA 5, HBD 5, PSA 127.76, QED 0.19
Compound (SMILES): CCC1CN(CC2CC2)C2C(=O)c3ccc(O)cc3C1C2C
InChIKey: MOXLMXQSFOOZDO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: Binding affinity for mouse sigma opioid receptor
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 299.41, ALogP 3.43, HBA 3, HBD 1, PSA 40.54, QED 0.93
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2)CC1)c1ccc(Br)cc1
InChIKey: NMOIRTBGCJKGJY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT in rat hippocampus
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 416.36, ALogP 3.78, HBA 3, HBD 1, PSA 35.58, QED 0.7
Compound (SMILES): O=C(NC1C2CC(C3CCCC32)C1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: SSMSJTVEHMWTFZ-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 2
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 587.58, ALogP 3.83, HBA 9, HBD 6, PSA 190.69, QED 0.17
Compound (SMILES): CC1(C)C2CCC1(C)C(OC(=O)c1cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c1)C2NC(=O)c1ccc(O)cc1
InChIKey: HCDKPFLBNVCSDB-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 2
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 589.6, ALogP 4.22, HBA 9, HBD 6, PSA 190.69, QED 0.17
Compound (SMILES): CCCN(CCc1cccs1)C1CCc2ccc3[nH]ccc3c2C1
InChIKey: OLGRDJBZDHQHOJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: In vitro binding affinity against cloned mammalian Dopamine receptor D3 expressed in CHO cells by, using [3H]-spiperone as radioligand
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 338.52, ALogP 5.04, HBA 2, HBD 1, PSA 19.03, QED 0.67
Compound (SMILES): CCCN(CCCc1ccccc1OC)C1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: HXXAWZFROYWOFG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: In vitro binding affinity against cloned mammalian Dopamine receptor D3 expressed in CHO cells by, using [3H]-spiperone as radioligand
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 404.55, ALogP 5.19, HBA 3, HBD 1, PSA 45.33, QED 0.5
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)NCCCN1CCOCC1
InChIKey: IWLYSDNBOSWMRQ-JWQCQUIFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity towards 72 kDa gelatinase (Matrix metalloprotease-2)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 512.65, ALogP 2.26, HBA 6, HBD 4, PSA 120, QED 0.19
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)[C@@H](C)CC)C(C)C)[C@@H](C)O
InChIKey: WGWPRVFKDLAUQJ-MITYVQBRSA-N
Target: Growth hormone-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02644
Assay: Compound was tested to Inhibit [125I]-Growth hormone-releasing factor in rat adenopituitary homogenates
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 3357.94
Compound (SMILES): CCCN(Cc1ccccc1)C1CCc2ccc3[nH]ccc3c2C1
InChIKey: UQIBBMPERXPJEF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: In vitro binding affinity against cloned mammalian Dopamine receptor D3 expressed in CHO cells by, using [3H]-spiperone as radioligand
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 318.46, ALogP 4.94, HBA 1, HBD 1, PSA 19.03, QED 0.71
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](C)c1ccccc1
InChIKey: FWNRCECLAVXIOV-GKBBYZSKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity towards 72 kDa gelatinase (Matrix metalloprotease-2)
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 489.62, ALogP 4.3, HBA 4, HBD 4, PSA 107.53, QED 0.24
Compound (SMILES): Clc1cccc(CN2CC=C(c3nc4ccccc4s3)CC2)c1
InChIKey: OYONXBYXNCMUFL-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine receptor subtype hD4 expressed in HEK293 cells
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 340.88, ALogP 5.24, HBA 3, HBD 0, PSA 16.13, QED 0.65
Compound (SMILES): Clc1ccc(CN2CC=C(c3nc4cc(Cl)ccc4s3)CC2)cc1
InChIKey: CAOZWYSSXXOCSD-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine receptor subtype hD4 expressed in HEK293 cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 375.32, ALogP 5.89, HBA 3, HBD 0, PSA 16.13, QED 0.57
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/C(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: XEEATOCFEUTHHG-RQZCQDPDSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV (CA4) from bovine lung microsomes
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 388.3, ALogP 0.57, HBA 6, HBD 1, PSA 107.41, QED 0.46
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccc2c(c1)OCO2
InChIKey: MYGNBBVBBNZVCZ-GCJKJVERSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity towards 72 kDa gelatinase (Matrix metalloprotease-2)
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 508.58, ALogP 2.8, HBA 6, HBD 5, PSA 141.78, QED 0.2
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCN1CCOCC1
InChIKey: YIEJUKBUYFONED-XXBNENTESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity towards 72 kDa gelatinase (Matrix metalloprotease-2)
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 501.63, ALogP 1.59, HBA 6, HBD 5, PSA 135.79, QED 0.16
Compound (SMILES): C=CCN(CCC)C1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: DBGOPRYLVZPMHQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: In vitro binding affinity against cloned mammalian Dopamine receptor D3 expressed in CHO cells by, using [3H]-spiperone as radioligand
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 296.41, ALogP 3.74, HBA 2, HBD 1, PSA 36.1, QED 0.65
Compound (SMILES): O=C(Cc1ccc(C(F)(F)F)cc1)N1CCCC[C@H]1CN1CCCC1
InChIKey: RFTWMVGLYKJUCZ-KRWDZBQOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity was measured on opioid receptor delta sites.
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 354.42, ALogP 3.72, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): NCCCNCCSP(=O)(O)O
InChIKey: JKOQGQFVAUAYPM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: DRUGMATRIX: Dopamine D3 radioligand binding (ligand: [3H] Spiperone)
Measurement: IC50 = 1929 nM (pChEMBL 5.710000038146973)
Descriptors: MW 214.23, ALogP -0.25, HBA 4, HBD 4, PSA 95.58, QED 0.34
Compound (SMILES): C1=C(c2nc3ccccc3s2)CCN(Cc2ccccc2)C1
InChIKey: LGUXLRSWEKEXMZ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine receptor subtype hD4 expressed in HEK293 cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 306.43, ALogP 4.59, HBA 3, HBD 0, PSA 16.13, QED 0.7
Compound (SMILES): Clc1ccc2oc(C3=CCN(Cc4ccccc4)CC3)nc2c1
InChIKey: LFYYNWGHAXPDIP-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine receptor subtype hD4 expressed in HEK293 cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 324.81, ALogP 4.77, HBA 3, HBD 0, PSA 29.27, QED 0.69
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCCC1
InChIKey: MXPPQWXYSRGIMR-UZLBHIALSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity towards 72 kDa gelatinase (Matrix metalloprotease-2)
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 428.53, ALogP 2.38, HBA 4, HBD 4, PSA 114.53, QED 0.36
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N(C)[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCN1CCOCC1
InChIKey: ZRSUANFPMBWMDZ-YKSBVNFPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity towards 72 kDa gelatinase (Matrix metalloprotease-2)
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 515.66, ALogP 1.93, HBA 6, HBD 4, PSA 127, QED 0.18
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)N(C)C(=O)[C@@H](CC(=O)NO)CC(C)C
InChIKey: GPKYERMOQBHGRC-KDOFPFPSSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity towards 72 kDa gelatinase (Matrix metalloprotease-2)
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 402.5, ALogP 1.84, HBA 4, HBD 4, PSA 114.53, QED 0.38
Compound (SMILES): CCCN(C)C1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: LJZGVNXOVBOMKA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: In vitro binding affinity against cloned mammalian Dopamine receptor D3 expressed in CHO cells by, using [3H]-spiperone as radioligand
Measurement: Ki = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 270.38, ALogP 3.18, HBA 2, HBD 1, PSA 36.1, QED 0.87
Compound (SMILES): Clc1ccccc1CN1CC=C(c2nc3ccccc3s2)CC1
InChIKey: JWSNGTPFUMQTQE-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine receptor subtype hD4 expressed in HEK293 cells
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 340.88, ALogP 5.24, HBA 3, HBD 0, PSA 16.13, QED 0.65
Compound (SMILES): Clc1ccc2[nH]c(C3=CCN(Cc4ccccc4)CC3)nc2c1
InChIKey: FTCUBQDATNLTBT-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine receptor subtype hD4 expressed in HEK293 cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 323.83, ALogP 4.51, HBA 2, HBD 1, PSA 31.92, QED 0.77
Compound (SMILES): CCO/C(O)=C1\CN2CCCC(C2)C1=O
InChIKey: QXLHEORBUDQVTH-PKNBQFBNSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity of compound was determined towards human Muscarinic acetylcholine receptor M3 using [3H]QNB radioligand
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 211.26, ALogP 1.09, HBA 4, HBD 1, PSA 49.77, QED 0.55
Compound (SMILES): CNC(=O)[C@@H](Cc1csc2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C
InChIKey: CBYPWAIEESKRSM-CZUORRHYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity towards 72 kDa gelatinase (Matrix metalloprotease-2)
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 405.52, ALogP 2.23, HBA 5, HBD 4, PSA 107.53, QED 0.38
Compound (SMILES): CN(CCc1cc(Cl)c(Cl)cc1I)CCN1CCCC1
InChIKey: YREMDYBBCZPYRE-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 from guinea pig brain, using [3H](-)-bremazocine as radioligand.
Measurement: Ki = 18537 nM (pChEMBL 4.730000019073486)
Descriptors: MW 427.16, ALogP 4.17, HBA 2, HBD 0, PSA 6.48, QED 0.5
Compound (SMILES): Clc1ccc(CN2CC=C(c3nc4ccccc4s3)CC2)cc1
InChIKey: ASYJQHKPLFUJFY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine receptor subtype hD4 expressed in HEK293 cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 340.88, ALogP 5.24, HBA 3, HBD 0, PSA 16.13, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O
InChIKey: XLXSAKCOAKORKW-AQJXLSMYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: The Compound was tested for the concentration to inhibit 50% of [125 I ]leuprorelin binding to the cloned human Leutinizing releasing hormone receptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1182.31
Compound (SMILES): C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N\O)c3csc(N)n3)C2SC1
InChIKey: RTXOFQZKPXMALH-WSVATBPTSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 395.42, ALogP -0.17, HBA 9, HBD 4, PSA 158.21, QED 0.23
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](N[C@@H](C)C(=O)OCc1ccccc1)C(C)C
InChIKey: FXHUVTFENQWEEA-ZFNIRRNSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against drug-resistant HIV(V82F) mutant protease
Measurement: IC50 = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 866.07, ALogP 4.37, HBA 10, HBD 7, PSA 204.42, QED 0.05
Compound (SMILES): O=C(NCCc1ccccc1)C(=O)c1c[nH]c2ccccc12
InChIKey: USGVPHMVQJFJJD-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 292.34, ALogP 2.71, HBA 2, HBD 2, PSA 61.96, QED 0.56
Compound (SMILES): CCCN1CCN(CCc2ccc(Cl)c(Cl)c2)CC1
InChIKey: LUKGVLGXYXKAAS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Ability to displace [3H](+)-pentazocine at sigma receptor in guinea pig brain membrane was determined
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 301.26, ALogP 3.56, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): FCCCN(CCc1ccc(Cl)c(Cl)c1)CCN1CCCC1
InChIKey: FFENYFYUTQOUSD-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 from guinea pig brain, using [3H](-)-bremazocine as radioligand.
Measurement: Ki = 10478 nM (pChEMBL 4.980000019073486)
Descriptors: MW 347.31, ALogP 4.29, HBA 2, HBD 0, PSA 6.48, QED 0.66
Compound (SMILES): CNC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C
InChIKey: FYGGOGPIPBSHEF-IEBWSBKVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity towards 72 kDa gelatinase (Matrix metalloprotease-2)
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 399.49, ALogP 2.17, HBA 4, HBD 4, PSA 107.53, QED 0.38
Compound (SMILES): CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1
InChIKey: UIEATEWHFDRYRU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity at hERG expressed in HEK293 cells by fluorescence polarization assay
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 366.55, ALogP 4.83, HBA 3, HBD 0, PSA 15.71, QED 0.6
Compound (SMILES): N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: WTDRDQBEARUVNC-LURJTMIESA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 197.19, ALogP 0.05, HBA 4, HBD 4, PSA 103.78, QED 0.51
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc(N)n1.[Na+]
InChIKey: AZZMGZXNTDTSME-JUZDKLSSSA-M
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 455.47, ALogP -0.62, HBA 11, HBD 3, PSA 173.51, QED 0.21
Compound (SMILES): CNC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H](CC(=O)NO)CC(C)C
InChIKey: USFNQSYWKLKGHX-RTBURBONSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity towards 72 kDa gelatinase (Matrix metalloprotease-2)
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 399.49, ALogP 2.17, HBA 4, HBD 4, PSA 107.53, QED 0.38
Compound (SMILES): CCCC[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC
InChIKey: NDJSPXLINRRDIS-DYVFJYSZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity towards 72 kDa gelatinase (Matrix metalloprotease-2)
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 388.47, ALogP 1.64, HBA 4, HBD 5, PSA 123.32, QED 0.31
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCCc1ccc(O)cc1
InChIKey: DEDGVHPWRWYTIC-IXCJQBJRSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity towards 72 kDa gelatinase (Matrix metalloprotease-2)
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 531.65, ALogP 4, HBA 5, HBD 5, PSA 127.76, QED 0.17
Compound (SMILES): CC1=C(C)C(=O)C(CCCCC#CCCCC#CCO)=C(C)C1=O
InChIKey: WDEABJKSGGRCQA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 326.44, ALogP 3.52, HBA 3, HBD 1, PSA 54.37, QED 0.46
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccncc1
InChIKey: HJPHCDCNWWBUEA-GCJKJVERSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity towards 72 kDa gelatinase (Matrix metalloprotease-2)
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 465.55, ALogP 2.46, HBA 5, HBD 5, PSA 136.21, QED 0.22
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](C)c1ccccc1
InChIKey: OUMHWPMKRPJGKY-XDAJTCOGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity towards 72 kDa gelatinase (Matrix metalloprotease-2)
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 515.65, ALogP 4.82, HBA 4, HBD 4, PSA 107.53, QED 0.2
Compound (SMILES): c1ccc(CNc2nc(-c3ccccc3)nc3ccccc23)cc1
InChIKey: WXCHSHPXEPXKFN-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 311.39, ALogP 4.91, HBA 3, HBD 1, PSA 37.81, QED 0.58
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N[C@H]1Cc2ccc(cc2)OCCCNC(=O)[C@H](C(C)C)NC1=O)C(C)C
InChIKey: NEFLBYBCIDVAIQ-BYAJYZPISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against drug-resistant HIV(V82F) mutant protease
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 823.99, ALogP 2.21, HBA 8, HBD 8, PSA 219.85, QED 0.09
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N[C@H]1Cc2ccc(cc2)OCCCNC(=O)[C@H](C(C)C)NC1=O)C(C)C
InChIKey: QARZZZNSPSIMMW-RHIIWVEJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against drug-resistant HIV(V82F) mutant protease
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 784.96, ALogP 1.73, HBA 8, HBD 7, PSA 204.06, QED 0.13
Compound (SMILES): C=CCN1CC[C@]23CCCCC2[C@H]1Cc1ccc(O)cc13
InChIKey: OZYUPQUCAUTOBP-VOBHOPKGSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 283.42, ALogP 3.64, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CCC(F)(F)F)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: OWKBKQWITFNVIC-ZJZGAYNASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was evaluated for its binding affinity against enkephalin kappa receptor using [3H]U-69593 as ligand in guinea pig cerebrum in vitro
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 668.74, ALogP 0.66, HBA 8, HBD 7, PSA 205.74, QED 0.12
Compound (SMILES): CC(C)(C)NC(=O)N1CCN(C(=O)N2C(=O)[C@H](CCCN=C(N)N)[C@H]2C(=O)O)CC1
InChIKey: MFTQITSPGQORDA-NEPJUHHUSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 425.49, ALogP -0.8, HBA 5, HBD 4, PSA 174.66, QED 0.19
Compound (SMILES): N=C1SCCN1Cc1ccc(Cl)nc1
InChIKey: WJLMZDWUGGHQEH-UHFFFAOYSA-N
Target: Acetylcholine receptor subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P02708
Assay: Inhibition of [3H]alpha-BGT binding to alpha1 nicotinic acetylcholine receptor in Homo sapiens (human) TE671 cells co-expressing gammaalpha1deltabeta1 nicotinic acetylcholine receptor subunits
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 227.72, ALogP 2.22, HBA 3, HBD 1, PSA 39.98, QED 0.79
Compound (SMILES): C=COc1cncc(N2CCCNCC2)c1
InChIKey: DWHQCXVYIKBENZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as intracellular calcium level by FLIPR assay
Measurement: EC50 = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 219.29, ALogP 1.4, HBA 4, HBD 1, PSA 37.39, QED 0.78
Compound (SMILES): N=C1NCCN1Cc1ccc(Cl)nc1
InChIKey: UEQZFAGVRGWPDK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Gallus gallus
UniProt: P09482
Assay: Binding affinity to recombinant Gallus gallus (chicken) alpha4beta2 nicotinic acetylcholine receptor assessed as [3H]NIC binding by radioligand binding assay
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 210.67, ALogP 1.07, HBA 2, HBD 2, PSA 52.01, QED 0.72
Compound (SMILES): CCCN(CCc1ccccc1)C1CCc2ccc3[nH]ccc3c2C1
InChIKey: WUEDXQPULXUQHI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: In vitro binding affinity against cloned mammalian Dopamine receptor D3 expressed in CHO cells by, using [3H]-spiperone as radioligand
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 332.49, ALogP 4.98, HBA 1, HBD 1, PSA 19.03, QED 0.67
Compound (SMILES): COc1ccc(OC)c(N2CCN(CCCCNC(=O)c3ccc(Br)cc3)CC2)c1
InChIKey: XYWCAOFTBSFDJW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT in rat hippocampus
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 476.42, ALogP 3.8, HBA 5, HBD 1, PSA 54.04, QED 0.56
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H](Cc1cccc2ccccc12)C(=O)NCCCN1CCOCC1
InChIKey: UMZQUWRHZNAVMN-ILBGXUMGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity towards 72 kDa gelatinase (Matrix metalloprotease-2)
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 512.65, ALogP 2.26, HBA 6, HBD 4, PSA 120, QED 0.19
Compound (SMILES): C[n+]1ccc(-c2ccccc2)cc1
InChIKey: FMGYKKMPNATWHP-UHFFFAOYSA-N
Target: Solute carrier family 22 member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0W2
Assay: TP_TRANSPORTER: inhibition of TEA uptake (basolateral to cell) in OCT2-expressing MDCK cells
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 170.24, ALogP 2.18, HBA 0, HBD 0, PSA 3.88, QED 0.58
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)NO)CC(C)C
InChIKey: NITYDPDXAAFEIT-GUYCJALGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity towards 72 kDa gelatinase (Matrix metalloprotease-2)
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 388.47, ALogP 1.5, HBA 4, HBD 5, PSA 123.32, QED 0.33
Compound (SMILES): O=C(NC1C2CCC(C2)C1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: GQCWIZZVARXZGR-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 2
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 547.52, ALogP 3.19, HBA 9, HBD 6, PSA 190.69, QED 0.19
Compound (SMILES): O=C(NC1CNC[C@@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: YIZRPXUMLQCIMQ-FZCLLLDFSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 2
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 522.47, ALogP 1.37, HBA 10, HBD 7, PSA 202.72, QED 0.17
Compound (SMILES): CCCN1CC[C@@]2(CC)c3cc(O)ccc3O[C@H]2C1
InChIKey: YJSKGKXTENWDAY-HOTGVXAUSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: Binding affinity for mouse sigma opioid receptor
Measurement: Ki = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 261.36, ALogP 2.92, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): c1cncc(N2CCCNCC2)c1
InChIKey: JBOVXXZNZSULJJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]-alpha-bungarotoxin from alpha7 nicotine acetylcholine receptor in Wistar rat cerebral cortex after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 177.25, ALogP 0.88, HBA 3, HBD 1, PSA 28.16, QED 0.69
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccn1
InChIKey: HYGHKRXESWZJHZ-JPYJTQIMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity towards 72 kDa gelatinase (Matrix metalloprotease-2)
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 479.58, ALogP 2.51, HBA 5, HBD 5, PSA 136.21, QED 0.2
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCn1ccnc1
InChIKey: YUPQCEGDWHZIJW-GCJKJVERSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity towards 72 kDa gelatinase (Matrix metalloprotease-2)
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 482.59, ALogP 2.16, HBA 6, HBD 5, PSA 141.14, QED 0.14
Compound (SMILES): C[C@]1(C(=O)O)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
InChIKey: VJILEYKNALCDDV-OIISXLGYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Effective concentration for cofactor association with recombinant liver X receptor-alpha
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 274.36, ALogP 3.49, HBA 2, HBD 2, PSA 57.53, QED 0.82
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccc(O)cc1
InChIKey: SMZZZWJJIWYSNC-DVECYGJZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity towards 72 kDa gelatinase (Matrix metalloprotease-2)
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 494.59, ALogP 2.82, HBA 5, HBD 6, PSA 143.55, QED 0.17
Compound (SMILES): CC(C)(C)NCC(O)COc1cccc2[nH]c(=O)[nH]c12
InChIKey: UMQUQWCJKFOUGV-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]DHA from inactive/G protein-uncoupled human beta2-AR expressed in CHO cell membranes by liquid scintillation counting
Measurement: Kd = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 279.34, ALogP 0.98, HBA 4, HBD 4, PSA 90.14, QED 0.66
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1nc2ccccc2[nH]1
InChIKey: QZRDSGNFNCBFPU-HXOBKFHXSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity towards 72 kDa gelatinase (Matrix metalloprotease-2)
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 504.59, ALogP 2.95, HBA 5, HBD 6, PSA 152, QED 0.14
Compound (SMILES): Cc1cc(C#N)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)ncc1C#N
InChIKey: INNRTYATIQKSRB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 365.4, ALogP 4.2, HBA 7, HBD 2, PSA 121.21, QED 0.71
Compound (SMILES): Nc1nc(CC(=O)O)cs1
InChIKey: DYCLHZPOADTVKK-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Agonist activity at recombinant human GABA-A alpha5beta2gamma2S receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
Measurement: EC50 = 24547.09 nM (pChEMBL 4.610000133514404)
Descriptors: MW 158.18, ALogP 0.35, HBA 4, HBD 2, PSA 76.21, QED 0.65
Compound (SMILES): CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1
InChIKey: RSWGJHLUYNHPMX-ONCXSQPRSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: Ki values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells
Measurement: Ki = 4080 nM (pChEMBL 5.389999866485596)
Descriptors: MW 302.46, ALogP 5.21, HBA 1, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): COc1cc(N2CCCNCC2)cnc1Cl
InChIKey: GAGCCMIPRTXYNT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as intracellular calcium level by FLIPR assay
Measurement: EC50 = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 241.72, ALogP 1.54, HBA 4, HBD 1, PSA 37.39, QED 0.8
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccn1
InChIKey: FNRRTPCWYWKARV-VGSWGCGISA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity towards 72 kDa gelatinase (Matrix metalloprotease-2)
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 465.55, ALogP 2.46, HBA 5, HBD 5, PSA 136.21, QED 0.22
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cccnc1
InChIKey: BOHIPQBVCFMFFK-GCJKJVERSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity towards 72 kDa gelatinase (Matrix metalloprotease-2)
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 465.55, ALogP 2.46, HBA 5, HBD 5, PSA 136.21, QED 0.22
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br
InChIKey: PYGWGZALEOIKDF-UHFFFAOYSA-N
Target: Reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9WKE8
Assay: Inhibition of HIV-1 Reverse transcriptase K103N/Y181C double mutant
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 435.29, ALogP 4.72, HBA 7, HBD 2, PSA 120.64, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(S(=O)(=O)Nc2cccc3[nH]cc(Cl)c23)cc1
InChIKey: QAUQDDYMIUOZRA-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Compound was evaluated for inhibition against bovine carbonic anhydrase IV
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 385.85, ALogP 2.27, HBA 4, HBD 3, PSA 122.12, QED 0.64