lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1ccc2cc(-c3ccc(O)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1
InChIKey: LDGIHZJOIQSHPB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 398.5, ALogP 6.38, HBA 2, HBD 2, PSA 57.53, QED 0.54
Compound (SMILES): O=C1Nc2ccc(OC(F)(F)F)cc2C1=O
InChIKey: XHAJMVPMNOBILF-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibitory activity against Trypanosoma brucei rhodesiense cysteine protease rhodesain
Measurement: IC50 >> 10000 nM (pChEMBL 5)
Descriptors: MW 231.13, ALogP 1.72, HBA 3, HBD 1, PSA 55.4, QED 0.75
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: HUJXGQILHAUCCV-MOROJQBDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity for human adenosine A1 receptor
Measurement: Ki = 3.73 nM (pChEMBL 8.430000305175781)
Descriptors: MW 510.29, ALogP 0.41, HBA 9, HBD 4, PSA 134.42, QED 0.36
Compound (SMILES): CCCOc1ccc(Cc2cnc(N)nc2N)cc1
InChIKey: BRKLJPVCTPAPFG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant Dihydrofolate reductase from Leishmania major.
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 258.32, ALogP 2.02, HBA 5, HBD 2, PSA 87.05, QED 0.86
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C1=O
InChIKey: XHDJYQWGFIBCEP-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1 expressed in sf21 cells
Measurement: Ki = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 181.58, ALogP 1.47, HBA 2, HBD 1, PSA 46.17, QED 0.62
Compound (SMILES): O=C1C(=O)N(Cc2ccccc2)c2ccc(I)cc21
InChIKey: GXSCFBFBNQZZJL-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS CoV 3C-like protease
Measurement: Ki = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 363.15, ALogP 3.02, HBA 2, HBD 0, PSA 37.38, QED 0.61
Compound (SMILES): O=C1C(=O)N(Cc2ccccc2)c2ccc(Cl)cc21
InChIKey: CCPOUFJZMAONLI-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibitory activity against Falcipain-2
Measurement: IC50 = 46900 nM (pChEMBL 4.329999923706055)
Descriptors: MW 271.7, ALogP 3.07, HBA 2, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): c1ccc(-c2cnn3cc(-c4ccc(OCCN5CCOCC5)cc4)cnc23)cc1
InChIKey: SKZQZGSPYYHTQG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Kinase Assay: Kinase assays were performed using the assay kit by Reaction Biology Corp (Malvern, Pa.). The compounds were tested at 10 concentrations by 3-fold serial dilutions starting at 30 μM. Staurosporin was used as a control nonspecific kinase inhibitor. In vitro kinase reactions using purified kinases were carried out in the presence of 10 μM ATP and test compounds.
Measurement: IC50 = 234.5 nM (pChEMBL 6.630000114440918)
Descriptors: MW 400.48, ALogP 3.77, HBA 6, HBD 0, PSA 51.89, QED 0.49
Compound (SMILES): c1cc(-c2cnn3cc(-c4ccc(OCCN5CCOCC5)cc4)cnc23)ccn1
InChIKey: OOQJIJYKWXLQNC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by Hot Spot filtration binding assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 401.47, ALogP 3.17, HBA 7, HBD 0, PSA 64.78, QED 0.49
Compound (SMILES): CCCc1cc(C(=O)C2CCCCC2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: DSILKMLNLQMKEG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro activity in human Peroxisome proliferator activated receptor delta-transactivation assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 495.64, ALogP 6.27, HBA 6, HBD 1, PSA 81.7, QED 0.29
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCCc3ccccc32)cc1
InChIKey: LAPHLPQSWLATBB-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity to vasopressin V1a receptor
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 384.48, ALogP 5.23, HBA 2, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): O=C1C(=O)N(Cc2ccccc2)c2ccccc21
InChIKey: SIISFRLGYDVIRG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, dimeric NADP-preferring (SINGLE PROTEIN), Homo sapiens
UniProt: P30838
Assay: Inhibition of full length human ALDH3A1 expressed in Escherichia coli BL21 (DE3) using benzaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presence of NADP+
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 237.26, ALogP 2.42, HBA 2, HBD 0, PSA 37.38, QED 0.75
Compound (SMILES): O=C1C(=O)N(c2ccccc2)c2ccccc21
InChIKey: UWCPWBIMRYXUOU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: Ki = 68800 nM (pChEMBL 4.159999847412109)
Descriptors: MW 223.23, ALogP 2.55, HBA 2, HBD 0, PSA 37.38, QED 0.7
Compound (SMILES): Nc1c2c(nc3ccccc13)C1CCC2C1
InChIKey: STSMGBGTIPIGCZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of Butyrylcholinesterase from human plasma.
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 210.28, ALogP 3.18, HBA 2, HBD 1, PSA 38.91, QED 0.72
Compound (SMILES): O=C1Nc2ccccc2C1=O
InChIKey: JXDYKVIHCLTXOP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected insect BTI-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine by amplex red assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 147.13, ALogP 0.82, HBA 2, HBD 1, PSA 46.17, QED 0.55
Compound (SMILES): O=C1Nc2ccc([N+](=O)[O-])cc2C1=O
InChIKey: UNMYHYODJHKLOC-UHFFFAOYSA-N
Target: Calpain-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O14815
Assay: Inhibition of human recombinant mini-CAPN9 pre-incubated for 10 mins before calpain FRET peptide 5-FAM /QXL520 substrate addition by FLIPR assay
Measurement: IC50 = 42290 nM (pChEMBL 4.369999885559082)
Descriptors: MW 192.13, ALogP 0.73, HBA 4, HBD 1, PSA 89.31, QED 0.4
Compound (SMILES): CCn1c2ccccc2c2cc(N)ccc21
InChIKey: OXEUETBFKVCRNP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 210.28, ALogP 3.4, HBA 2, HBD 1, PSA 30.95, QED 0.61
Compound (SMILES): Nc1c2c(nc3ccccc13)CCC2
InChIKey: GYSCQDBTSDBCGY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 184.24, ALogP 2.31, HBA 2, HBD 1, PSA 38.91, QED 0.68
Compound (SMILES): CCCc1cc(C=C2CCCCC2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: AVJJHRSFYPNIRZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro activity in human Peroxisome proliferator activated receptor delta-transactivation assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 479.64, ALogP 6.86, HBA 5, HBD 1, PSA 64.63, QED 0.38
Compound (SMILES): CCCc1ccccc1OCCCOc1cccc(C2OC(=O)NC2=O)c1
InChIKey: PSRCPDFTPXSARE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro activity in human Peroxisome proliferator activated receptor delta-transactivation assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 369.42, ALogP 3.79, HBA 5, HBD 1, PSA 73.86, QED 0.68
Compound (SMILES): CCCc1cc(CC2CCCCC2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: UJHOOSFHNXHHKX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro activity in human Peroxisome proliferator activated receptor delta-transactivation assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 481.66, ALogP 6.63, HBA 5, HBD 1, PSA 64.63, QED 0.36
Compound (SMILES): C[C@H]1CCN(CC#CCN2CCCC2)C1=O
InChIKey: RBHAGHKWJLVUQN-LBPRGKRZSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity at [3H]QNB and GppNHp radiolabeled muscarinic M2 receptor in rat heart.
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 220.32, ALogP 0.95, HBA 2, HBD 0, PSA 23.55, QED 0.65
Compound (SMILES): CCc1nc(N)nc(N)c1Cc1cc(OC)c(OC)c(OC)c1
InChIKey: DEHBKCBJXJWRAZ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro antimalarial activity against Plasmodium falciparum TM4/8.2 wtDHFR
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 318.38, ALogP 1.82, HBA 7, HBD 2, PSA 105.51, QED 0.84
Compound (SMILES): C[C@@H]1CCN(CC#CCN(C)C)C1=O
InChIKey: ZLYDESMUNQSKFD-SNVBAGLBSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity at [3H]QNB and GppNHp radiolabeled muscarinic M2 receptor in rat heart.
Measurement: Ki = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 194.28, ALogP 0.42, HBA 2, HBD 0, PSA 23.55, QED 0.59
Compound (SMILES): C[C@H]1CC(=O)N(CC#CCN2CCCC2)C1
InChIKey: VMGDLEOEFRXHLI-LBPRGKRZSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity at [3H]QNB and GppNHp radiolabeled muscarinic M2 receptor in rat heart.
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 220.32, ALogP 0.95, HBA 2, HBD 0, PSA 23.55, QED 0.65
Compound (SMILES): COc1cc(Cc2c(C)nc(N)nc2N)ccc1OCc1ccccc1
InChIKey: XUXCUUNKVTWVAK-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro antimalarial activity against Plasmodium falciparum TM4/8.2 wtDHFR
Measurement: IC50 = 6840 nM (pChEMBL 5.170000076293945)
Descriptors: MW 350.42, ALogP 3.13, HBA 6, HBD 2, PSA 96.28, QED 0.71
Compound (SMILES): CCc1nc(N)nc(N)c1Cc1ccc(OCc2ccccc2)c(OC)c1
InChIKey: HINDTDSSQJLTID-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro antimalarial activity against Plasmodium falciparum TM4/8.2 wtDHFR
Measurement: IC50 = 5060 nM (pChEMBL 5.300000190734863)
Descriptors: MW 364.45, ALogP 3.38, HBA 6, HBD 2, PSA 96.28, QED 0.67
Compound (SMILES): CN(C)CCCc1cc(C(=O)Nc2ccc(-c3ccncc3)cc2)ccc1O
InChIKey: ZAGAUUVCYGSPBP-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 375.47, ALogP 4.2, HBA 4, HBD 2, PSA 65.46, QED 0.65
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(Sc3ccc(C(=O)O)cc3)ccc21
InChIKey: VQSWHITYDQDEMN-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Transcriptional activation of Retinoid X receptor RXR gamma
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 340.49, ALogP 5.89, HBA 2, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): NCCCCCN
InChIKey: VHRGRCVQAFMJIZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human carbonic anhydrase 5A by stopped flow CO2 hydration method
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 102.18, ALogP 0.07, HBA 2, HBD 2, PSA 52.04, QED 0.49
Compound (SMILES): CCCCCCCCCCCCCCCC[n+]1ccccc1.[Br-]
InChIKey: DVBJBNKEBPCGSY-UHFFFAOYSA-M
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 304.54, ALogP 6.46, HBA 0, HBD 0, PSA 3.88, QED 0.26
Compound (SMILES): Cc1cc2c(cc1Sc1ncc(C(=O)O)s1)C(C)(C)CCC2(C)C
InChIKey: MFXZCSFIVCAYBX-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P22605
Assay: Dissociation constant for binding to Retinoic acid receptor beta
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 361.53, ALogP 5.65, HBA 4, HBD 1, PSA 50.19, QED 0.77
Compound (SMILES): Nc1ncc(Cc2cccc(Oc3ccccc3)c2)c(N)n1
InChIKey: IQGDLBDLSLTHNQ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro antimalarial activity against Plasmodium falciparum TM4/8.2 wtDHFR
Measurement: IC50 = 19080 nM (pChEMBL 4.71999979019165)
Descriptors: MW 292.34, ALogP 3.02, HBA 5, HBD 2, PSA 87.05, QED 0.77
Compound (SMILES): Cc1cc2c(cc1Sc1ccc(C(=O)O)cn1)C(C)(C)CCC2(C)C
InChIKey: PMHYUNDXKUCCIA-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Dissociation constant for binding to Retinoid X receptor beta
Measurement: Kd = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 355.5, ALogP 5.59, HBA 3, HBD 1, PSA 50.19, QED 0.78
Compound (SMILES): CCCc1cc(-c2ccccc2)ccc1OCCCOc1cccc(C2OC(=O)NC2=O)c1
InChIKey: MGGDNQNEQAXVQA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro activity in human Peroxisome proliferator activated receptor delta-transactivation assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 445.52, ALogP 5.46, HBA 5, HBD 1, PSA 73.86, QED 0.42
Compound (SMILES): CCCc1cc(C2CCCCC2)ccc1OCCCOc1cccc(C2OC(=O)NC2=O)c1
InChIKey: MRLDFFLOSKOQSJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro activity in human Peroxisome proliferator activated receptor delta-transactivation assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 451.56, ALogP 5.84, HBA 5, HBD 1, PSA 73.86, QED 0.46
Compound (SMILES): c1ccc(CNc2nc(-c3cccnc3)nc3ccccc23)cc1
InChIKey: AELMNLIYFALJIR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 312.38, ALogP 4.3, HBA 4, HBD 1, PSA 50.7, QED 0.61
Compound (SMILES): Nc1nc(S)c2ncn(C3OC(CO)C(O)C3O)c2n1
InChIKey: OTDJAMXESTUWLO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 299.31, ALogP -1.69, HBA 10, HBD 5, PSA 139.54, QED 0.33
Compound (SMILES): COc1cc2c(cc1OC)C1CC(=O)C(CC(C)C)CN1CC2
InChIKey: MKJIEFSOBYUXJB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 317.43, ALogP 3.24, HBA 4, HBD 0, PSA 38.77, QED 0.85
Compound (SMILES): c1coc(CCCCN2C3CCC2c2c([nH]c4ccccc24)C3)c1
InChIKey: BBNMJCHVYDPLHH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against D2 receptor in rat corpus striatum using [3H]sulpiride as the radioligand
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 320.44, ALogP 4.85, HBA 2, HBD 1, PSA 32.17, QED 0.68
Compound (SMILES): N[C@@H]1C[C@H]1c1ccccc1
InChIKey: AELCINSCMGFISI-DTWKUNHWSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) demethylase-mediated FAD-dependent H2O2 production by fluorescence coupling enzyme assay
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 133.19, ALogP 1.5, HBA 1, HBD 1, PSA 26.02, QED 0.62
Compound (SMILES): CC1CN(CCCc2ccccc2)C2C[C@H](N)CC1(c1cccc(O)c1)C2
InChIKey: DBPFGWTUHBQYTM-LGZXGLGHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Ability to displace [3H]U-69593 from Opioid receptor kappa 1 of guinea pig brain
Measurement: Ki = 893 nM (pChEMBL 6.050000190734863)
Descriptors: MW 364.53, ALogP 4.09, HBA 3, HBD 2, PSA 49.49, QED 0.84
Compound (SMILES): Cc1ccc(Cc2cncc(O)c2)cc1S(=O)(=O)O
InChIKey: SFGZPWOHNSNBLT-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 279.32, ALogP 1.93, HBA 4, HBD 2, PSA 87.49, QED 0.84
Compound (SMILES): C/C(=N/Nc1ccc(C(=O)O)cc1)c1ccc(O)c(O)c1O
InChIKey: GJPJUKYQGUSUOO-PXNMLYILSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 302.29, ALogP 2.34, HBA 6, HBD 5, PSA 122.38, QED 0.34
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)N3CCOCC3)ccc21
InChIKey: LHOFTARJKUMVFG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 323.4, ALogP 3.68, HBA 3, HBD 1, PSA 46.5, QED 0.78
Compound (SMILES): O=c1ncn2nc(Sc3ccc(F)cc3F)ccc2c1-c1c(Cl)cccc1Cl
InChIKey: VEPKQEUBKLEPRA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Average Binding Constant for ABL1(E255K); NA=Not Active at 10 uM
Measurement: Kd = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 436.27, ALogP 5.49, HBA 5, HBD 0, PSA 47.26, QED 0.43
Compound (SMILES): Cc1cc(CCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N[C@H](C)c2ccccc2)C(C)(C)C)ccc1-c1ccccc1
InChIKey: JJHRUUKMPWUYIB-HVOSOHGQSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of Matrix metalloprotease-14
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 557.74, ALogP 5.9, HBA 4, HBD 4, PSA 107.53, QED 0.16
Compound (SMILES): Cc1ccc2[nH]c(O)c(/N=N/C(=N)S)c2c1
InChIKey: QSUCWNNIVUZPCI-BUHFOSPRSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 234.28, ALogP 3.13, HBA 3, HBD 4, PSA 84.59, QED 0.26
Compound (SMILES): COc1cc2nc(NC(=O)c3ccccc3)nc(O)c2cc1OC
InChIKey: STDAUJHFBQBVBF-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 325.32, ALogP 2.6, HBA 6, HBD 2, PSA 93.57, QED 0.77
Compound (SMILES): COc1ccc(C(=O)Nc2nc(O)c3ccccc3n2)cc1
InChIKey: NUTZJXBATZNCQR-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 295.3, ALogP 2.6, HBA 5, HBD 2, PSA 84.34, QED 0.78
Compound (SMILES): Fc1ccc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1F
InChIKey: SGMZXGQIMCPURW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing the human 5-hydroxytryptamine 1D receptor.
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 450.54, ALogP 3.82, HBA 5, HBD 1, PSA 52.98, QED 0.44
Compound (SMILES): CC1CN(CCc2ccccc2)C2C[C@H](NC(=O)CCN3CCCCC3)CC1(c1cccc(O)c1)C2
InChIKey: FXROOLOZZNPVGG-USJDDBKOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Ability to displace [3H]U-69593 from Opioid receptor kappa 1 of guinea pig brain
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 489.7, ALogP 4.74, HBA 4, HBD 2, PSA 55.81, QED 0.56
Compound (SMILES): COc1cc(Cc2c(C)nc(N)nc2N)cc(OC)c1OC
InChIKey: KUPCMNHSRONILW-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro antimalarial activity relative to trimethoprim against Plasmodium falciparum TM4/8.2 wtDHFR
Measurement: IC50 = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 304.35, ALogP 1.57, HBA 7, HBD 2, PSA 105.51, QED 0.86
Compound (SMILES): CCCc1cc(C2CCC(C)(C)CC2)ccc1OCCCOc1cccc(C2OC(=O)NC2=O)c1
InChIKey: FROPLQNRWKTHEE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro activity in human peroxisome proliferator activated receptor gamma-transactivation assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 479.62, ALogP 6.48, HBA 5, HBD 1, PSA 73.86, QED 0.39
Compound (SMILES): CCCc1cc(C2CCC(F)(F)CC2)ccc1OCCCOc1cccc(C2OC(=O)NC2=O)c1
InChIKey: NSYZQVZYLLYVJH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro activity in human peroxisome proliferator activated receptor gamma-transactivation assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 487.54, ALogP 6.09, HBA 5, HBD 1, PSA 73.86, QED 0.41
Compound (SMILES): O=C(O)c1ccc2cc(-c3ccc(O)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1
InChIKey: LDGIHZJOIQSHPB-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 398.5, ALogP 6.38, HBA 2, HBD 2, PSA 57.53, QED 0.54
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: HUJXGQILHAUCCV-MOROJQBDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity for human adenosine A2A receptor
Measurement: Ki = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 510.29, ALogP 0.41, HBA 9, HBD 4, PSA 134.42, QED 0.36
Compound (SMILES): CCCOc1ccc(Cc2cnc(N)nc2N)cc1
InChIKey: BRKLJPVCTPAPFG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant Dihydrofolate reductase from Trypanosoma cruzi.
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 258.32, ALogP 2.02, HBA 5, HBD 2, PSA 87.05, QED 0.86
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C1=O
InChIKey: XHDJYQWGFIBCEP-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (unknown origin) using histone H1 as substrate by scintillation counting method
Measurement: IC50 > 1000000 nM (pChEMBL 3)
Descriptors: MW 181.58, ALogP 1.47, HBA 2, HBD 1, PSA 46.17, QED 0.62
Compound (SMILES): O=C1C(=O)N(Cc2ccccc2)c2ccc(Cl)cc21
InChIKey: CCPOUFJZMAONLI-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibitory activity against Trypanosoma brucei rhodesiense cysteine protease rhodesain
Measurement: IC50 >> 10000 nM (pChEMBL 5)
Descriptors: MW 271.7, ALogP 3.07, HBA 2, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): c1cc(-c2cnn3cc(-c4ccc(OCCN5CCOCC5)cc4)cnc23)ccn1
InChIKey: OOQJIJYKWXLQNC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by Hot Spot filtration binding assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 401.47, ALogP 3.17, HBA 7, HBD 0, PSA 64.78, QED 0.49
Compound (SMILES): CCCc1cc(C(=O)C2CCCCC2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: DSILKMLNLQMKEG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro activity in human peroxisome proliferator activated receptor gamma-transactivation assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 495.64, ALogP 6.27, HBA 6, HBD 1, PSA 81.7, QED 0.29
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCCc3ccccc32)cc1
InChIKey: LAPHLPQSWLATBB-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity to vasopressin V2 receptor
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 384.48, ALogP 5.23, HBA 2, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): O=C1C(=O)N(Cc2ccccc2)c2ccccc21
InChIKey: SIISFRLGYDVIRG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of human ALDH2 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presence of NAD+
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 237.26, ALogP 2.42, HBA 2, HBD 0, PSA 37.38, QED 0.75
Compound (SMILES): O=C1C(=O)N(c2ccccc2)c2ccccc21
InChIKey: UWCPWBIMRYXUOU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 223.23, ALogP 2.55, HBA 2, HBD 0, PSA 37.38, QED 0.7
Compound (SMILES): Nc1c2c(nc3ccccc13)C1CCC2C1
InChIKey: STSMGBGTIPIGCZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of neuronal uptake of 5 - Hydroxytryptamine in rat brain homogenate
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 210.28, ALogP 3.18, HBA 2, HBD 1, PSA 38.91, QED 0.72
Compound (SMILES): O=C1Nc2ccccc2C1=O
InChIKey: JXDYKVIHCLTXOP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in insect cells by fluorescence assay
Measurement: IC50 = 31800 nM (pChEMBL 4.5)
Descriptors: MW 147.13, ALogP 0.82, HBA 2, HBD 1, PSA 46.17, QED 0.55
Compound (SMILES): O=C1Nc2ccc([N+](=O)[O-])cc2C1=O
InChIKey: UNMYHYODJHKLOC-UHFFFAOYSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibition of Plasmodium falciparum cyclin-dependent kinase
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 192.13, ALogP 0.73, HBA 4, HBD 1, PSA 89.31, QED 0.4
Compound (SMILES): CCn1c2ccccc2c2cc(N)ccc21
InChIKey: OXEUETBFKVCRNP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 210.28, ALogP 3.4, HBA 2, HBD 1, PSA 30.95, QED 0.61
Compound (SMILES): Nc1c2c(nc3ccccc13)CCC2
InChIKey: GYSCQDBTSDBCGY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 4440 nM (pChEMBL 5.349999904632568)
Descriptors: MW 184.24, ALogP 2.31, HBA 2, HBD 1, PSA 38.91, QED 0.68
Compound (SMILES): CCCc1cc(C=C2CCCCC2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: AVJJHRSFYPNIRZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro activity in human peroxisome proliferator activated receptor gamma-transactivation assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 479.64, ALogP 6.86, HBA 5, HBD 1, PSA 64.63, QED 0.38
Compound (SMILES): CCCc1ccccc1OCCCOc1cccc(C2OC(=O)NC2=O)c1
InChIKey: PSRCPDFTPXSARE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro activity in human peroxisome proliferator activated receptor gamma-transactivation assay
Measurement: EC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 369.42, ALogP 3.79, HBA 5, HBD 1, PSA 73.86, QED 0.68
Compound (SMILES): CCCc1cc(CC2CCCCC2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: UJHOOSFHNXHHKX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro activity in human peroxisome proliferator activated receptor gamma-transactivation assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 481.66, ALogP 6.63, HBA 5, HBD 1, PSA 64.63, QED 0.36
Compound (SMILES): CCc1nc(N)nc(N)c1Cc1cc(OC)c(OC)c(OC)c1
InChIKey: DEHBKCBJXJWRAZ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro antimalarial activity relative to trimethoprim against Plasmodium falciparum TM4/8.2 wtDHFR
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 318.38, ALogP 1.82, HBA 7, HBD 2, PSA 105.51, QED 0.84
Compound (SMILES): COc1cc(Cc2c(C)nc(N)nc2N)ccc1OCc1ccccc1
InChIKey: XUXCUUNKVTWVAK-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro antimalarial activity relative to trimethoprim against Plasmodium falciparum TM4/8.2 wtDHFR
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 350.42, ALogP 3.13, HBA 6, HBD 2, PSA 96.28, QED 0.71
Compound (SMILES): CCc1nc(N)nc(N)c1Cc1ccc(OCc2ccccc2)c(OC)c1
InChIKey: HINDTDSSQJLTID-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro antimalarial activity relative to trimethoprim against Plasmodium falciparum TM4/8.2 wtDHFR
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 364.45, ALogP 3.38, HBA 6, HBD 2, PSA 96.28, QED 0.67
Compound (SMILES): CN(C)CCCc1cc(C(=O)Nc2ccc(-c3ccncc3)cc2)ccc1O
InChIKey: ZAGAUUVCYGSPBP-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 375.47, ALogP 4.2, HBA 4, HBD 2, PSA 65.46, QED 0.65
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(Sc3ccc(C(=O)O)cc3)ccc21
InChIKey: VQSWHITYDQDEMN-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P11416
Assay: Dissociation constant for binding to Retinoic acid receptor alpha
Measurement: Kd = 4081 nM (pChEMBL 5.389999866485596)
Descriptors: MW 340.49, ALogP 5.89, HBA 2, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): NCCCCCN
InChIKey: VHRGRCVQAFMJIZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human carbonic anhydrase 5B by stopped flow CO2 hydration method
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 102.18, ALogP 0.07, HBA 2, HBD 2, PSA 52.04, QED 0.49
Compound (SMILES): CCCCCCCCCCCCCCCC[n+]1ccccc1.[Br-]
InChIKey: DVBJBNKEBPCGSY-UHFFFAOYSA-M
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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 304.54, ALogP 6.46, HBA 0, HBD 0, PSA 3.88, QED 0.26
Compound (SMILES): Cc1cc2c(cc1Sc1ncc(C(=O)O)s1)C(C)(C)CCC2(C)C
InChIKey: MFXZCSFIVCAYBX-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P18911
Assay: Dissociation constant for binding to Retinoic acid receptor gamma
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 361.53, ALogP 5.65, HBA 4, HBD 1, PSA 50.19, QED 0.77
Compound (SMILES): Nc1ncc(Cc2cccc(Oc3ccccc3)c2)c(N)n1
InChIKey: IQGDLBDLSLTHNQ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro antimalarial activity relative to trimethoprim against Plasmodium falciparum TM4/8.2 wtDHFR
Measurement: IC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 292.34, ALogP 3.02, HBA 5, HBD 2, PSA 87.05, QED 0.77
Compound (SMILES): Cc1cc2c(cc1Sc1ccc(C(=O)O)cn1)C(C)(C)CCC2(C)C
InChIKey: PMHYUNDXKUCCIA-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Dissociation constant for binding to Retinoid X receptor gamma
Measurement: Kd = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 355.5, ALogP 5.59, HBA 3, HBD 1, PSA 50.19, QED 0.78
Compound (SMILES): CCCc1cc(-c2ccccc2)ccc1OCCCOc1cccc(C2OC(=O)NC2=O)c1
InChIKey: MGGDNQNEQAXVQA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro activity in human peroxisome proliferator activated receptor gamma-transactivation assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 445.52, ALogP 5.46, HBA 5, HBD 1, PSA 73.86, QED 0.42
Compound (SMILES): CCCc1cc(C2CCCCC2)ccc1OCCCOc1cccc(C2OC(=O)NC2=O)c1
InChIKey: MRLDFFLOSKOQSJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro activity in human peroxisome proliferator activated receptor gamma-transactivation assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 451.56, ALogP 5.84, HBA 5, HBD 1, PSA 73.86, QED 0.46
Compound (SMILES): c1ccc(CNc2nc(-c3cccnc3)nc3ccccc23)cc1
InChIKey: AELMNLIYFALJIR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 312.38, ALogP 4.3, HBA 4, HBD 1, PSA 50.7, QED 0.61
Compound (SMILES): Nc1nc(S)c2ncn(C3OC(CO)C(O)C3O)c2n1
InChIKey: OTDJAMXESTUWLO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 299.31, ALogP -1.69, HBA 10, HBD 5, PSA 139.54, QED 0.33
Compound (SMILES): COc1cc2c(cc1OC)C1CC(=O)C(CC(C)C)CN1CC2
InChIKey: MKJIEFSOBYUXJB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human NR3C1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 317.43, ALogP 3.24, HBA 4, HBD 0, PSA 38.77, QED 0.85
Compound (SMILES): N[C@@H]1C[C@H]1c1ccccc1
InChIKey: AELCINSCMGFISI-DTWKUNHWSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of human CYP2B6
Measurement: IC50 = 6960 nM (pChEMBL 5.159999847412109)
Descriptors: MW 133.19, ALogP 1.5, HBA 1, HBD 1, PSA 26.02, QED 0.62
Compound (SMILES): CC1CN(CCCc2ccccc2)C2C[C@H](N)CC1(c1cccc(O)c1)C2
InChIKey: DBPFGWTUHBQYTM-LGZXGLGHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Ability to displace [3H]DAMGO from Opioid receptor mu 1 of rat brain
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 364.53, ALogP 4.09, HBA 3, HBD 2, PSA 49.49, QED 0.84
Compound (SMILES): C/C(=N/Nc1ccc(C(=O)O)cc1)c1ccc(O)c(O)c1O
InChIKey: GJPJUKYQGUSUOO-PXNMLYILSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 302.29, ALogP 2.34, HBA 6, HBD 5, PSA 122.38, QED 0.34
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)N3CCOCC3)ccc21
InChIKey: LHOFTARJKUMVFG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 323.4, ALogP 3.68, HBA 3, HBD 1, PSA 46.5, QED 0.78
Compound (SMILES): O=c1ncn2nc(Sc3ccc(F)cc3F)ccc2c1-c1c(Cl)cccc1Cl
InChIKey: VEPKQEUBKLEPRA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Average Binding Constant for YES; NA=Not Active at 10 uM
Measurement: Kd = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 436.27, ALogP 5.49, HBA 5, HBD 0, PSA 47.26, QED 0.43
Compound (SMILES): Cc1cc(CCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N[C@H](C)c2ccccc2)C(C)(C)C)ccc1-c1ccccc1
InChIKey: JJHRUUKMPWUYIB-HVOSOHGQSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against Procollagen C-terminal proteinase (PCP)
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 557.74, ALogP 5.9, HBA 4, HBD 4, PSA 107.53, QED 0.16
Compound (SMILES): COc1ccc(C(=O)Nc2nc(O)c3ccccc3n2)cc1
InChIKey: NUTZJXBATZNCQR-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 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 295.3, ALogP 2.6, HBA 5, HBD 2, PSA 84.34, QED 0.78
Compound (SMILES): COc1cc(Cc2c(C)nc(N)nc2N)cc(OC)c1OC
InChIKey: KUPCMNHSRONILW-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro antimalarial activity against Plasmodium falciparum K1CB1 double DHFR mutant (C59R/S108N)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.35, ALogP 1.57, HBA 7, HBD 2, PSA 105.51, QED 0.86
Compound (SMILES): O=C(O)c1ccc2cc(-c3ccc(O)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1
InChIKey: LDGIHZJOIQSHPB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 398.5, ALogP 6.38, HBA 2, HBD 2, PSA 57.53, QED 0.54
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: HUJXGQILHAUCCV-MOROJQBDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from membranes of HEK 293 cells expressing human Adenosine A3 receptor
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 510.29, ALogP 0.41, HBA 9, HBD 4, PSA 134.42, QED 0.36
Compound (SMILES): CCCOc1ccc(Cc2cnc(N)nc2N)cc1
InChIKey: BRKLJPVCTPAPFG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant Dihydrofolate reductase from humans.
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 258.32, ALogP 2.02, HBA 5, HBD 2, PSA 87.05, QED 0.86
Compound (SMILES): c1cc(-c2cnn3cc(-c4ccc(OCCN5CCOCC5)cc4)cnc23)ccn1
InChIKey: OOQJIJYKWXLQNC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK by Hot Spot filtration binding assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 401.47, ALogP 3.17, HBA 7, HBD 0, PSA 64.78, QED 0.49
Compound (SMILES): O=C1C(=O)N(Cc2ccccc2)c2ccccc21
InChIKey: SIISFRLGYDVIRG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presence of NAD+
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 237.26, ALogP 2.42, HBA 2, HBD 0, PSA 37.38, QED 0.75
Compound (SMILES): O=C1C(=O)N(c2ccccc2)c2ccccc21
InChIKey: UWCPWBIMRYXUOU-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 223.23, ALogP 2.55, HBA 2, HBD 0, PSA 37.38, QED 0.7
Compound (SMILES): Nc1c2c(nc3ccccc13)C1CCC2C1
InChIKey: STSMGBGTIPIGCZ-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of neuronal uptake of Noradrenaline in rat brain homogenate
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 210.28, ALogP 3.18, HBA 2, HBD 1, PSA 38.91, QED 0.72
Compound (SMILES): O=C1Nc2ccccc2C1=O
InChIKey: JXDYKVIHCLTXOP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in insect cells by fluorescence assay
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 147.13, ALogP 0.82, HBA 2, HBD 1, PSA 46.17, QED 0.55
Compound (SMILES): O=C1Nc2ccc([N+](=O)[O-])cc2C1=O
InChIKey: UNMYHYODJHKLOC-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1 expressed in sf21 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 192.13, ALogP 0.73, HBA 4, HBD 1, PSA 89.31, QED 0.4
Compound (SMILES): CCn1c2ccccc2c2cc(N)ccc21
InChIKey: OXEUETBFKVCRNP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 210.28, ALogP 3.4, HBA 2, HBD 1, PSA 30.95, QED 0.61
Compound (SMILES): Nc1c2c(nc3ccccc13)CCC2
InChIKey: GYSCQDBTSDBCGY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's method
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 184.24, ALogP 2.31, HBA 2, HBD 1, PSA 38.91, QED 0.68
Compound (SMILES): CCc1nc(N)nc(N)c1Cc1cc(OC)c(OC)c(OC)c1
InChIKey: DEHBKCBJXJWRAZ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro antimalarial activity against Plasmodium falciparum K1CB1 double DHFR mutant (C59R/S108N)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 318.38, ALogP 1.82, HBA 7, HBD 2, PSA 105.51, QED 0.84
Compound (SMILES): COc1cc(Cc2c(C)nc(N)nc2N)ccc1OCc1ccccc1
InChIKey: XUXCUUNKVTWVAK-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro antimalarial activity against Plasmodium falciparum K1CB1 double DHFR mutant (C59R/S108N)
Measurement: IC50 = 25240 nM (pChEMBL 4.599999904632568)
Descriptors: MW 350.42, ALogP 3.13, HBA 6, HBD 2, PSA 96.28, QED 0.71
Compound (SMILES): CCc1nc(N)nc(N)c1Cc1ccc(OCc2ccccc2)c(OC)c1
InChIKey: HINDTDSSQJLTID-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro antimalarial activity against Plasmodium falciparum K1CB1 double DHFR mutant (C59R/S108N)
Measurement: IC50 = 16260 nM (pChEMBL 4.789999961853027)
Descriptors: MW 364.45, ALogP 3.38, HBA 6, HBD 2, PSA 96.28, QED 0.67
Compound (SMILES): CN(C)CCCc1cc(C(=O)Nc2ccc(-c3ccncc3)cc2)ccc1O
InChIKey: ZAGAUUVCYGSPBP-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 375.47, ALogP 4.2, HBA 4, HBD 2, PSA 65.46, QED 0.65
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(Sc3ccc(C(=O)O)cc3)ccc21
InChIKey: VQSWHITYDQDEMN-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P22605
Assay: Dissociation constant for binding to Retinoic acid receptor beta
Measurement: Kd = 4239 nM (pChEMBL 5.369999885559082)
Descriptors: MW 340.49, ALogP 5.89, HBA 2, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): NCCCCCN
InChIKey: VHRGRCVQAFMJIZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human carbonic anhydrase 6 by stopped flow CO2 hydration method
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 102.18, ALogP 0.07, HBA 2, HBD 2, PSA 52.04, QED 0.49
Compound (SMILES): CCCCCCCCCCCCCCCC[n+]1ccccc1.[Br-]
InChIKey: DVBJBNKEBPCGSY-UHFFFAOYSA-M
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors in a Phospholipase A2 assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 8340 nM (pChEMBL 5.079999923706055)
Descriptors: MW 304.54, ALogP 6.46, HBA 0, HBD 0, PSA 3.88, QED 0.26