lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2cn3cccc(C)c3n2)cc1Br
InChIKey: IFIVUDMCETUJCS-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 317.19, ALogP 4.08, HBA 3, HBD 0, PSA 26.53, QED 0.71
Compound (SMILES): CC(=O)Nc1ccc(SCCCC(=O)c2ccccc2)cc1
InChIKey: JCIKMKHMCYBZGI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 313.42, ALogP 4.4, HBA 3, HBD 1, PSA 46.17, QED 0.47
Compound (SMILES): CCCn1c(Sc2nc3c(c(=O)[nH]c(=O)n3C)n2CCC)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: KEUMECBNEMBKBM-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 446.49, ALogP 0.13, HBA 11, HBD 2, PSA 145.36, QED 0.43
Compound (SMILES): CCn1c(=O)cc(SCC(=O)N2CCOCC2)c2ccccc21
InChIKey: HRMKNYTVQVKFGX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 332.43, ALogP 1.97, HBA 5, HBD 0, PSA 51.54, QED 0.8
Compound (SMILES): CCOc1ccccc1OCCC(=O)Nc1ccc(F)c(Cl)c1
InChIKey: MXFCOEDZUOWMDM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 337.78, ALogP 4.29, HBA 3, HBD 1, PSA 47.56, QED 0.82
Compound (SMILES): CCCCc1ccc(NC(S)=NCc2cccnc2)cc1
InChIKey: QKSQBUXERZXLMG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 299.44, ALogP 4.32, HBA 2, HBD 2, PSA 37.28, QED 0.47
Compound (SMILES): O=C(Cn1c(-c2cncs2)nc2ccccc21)NCCc1ccccc1
InChIKey: RLVAECXCGINYQB-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 362.46, ALogP 3.52, HBA 5, HBD 1, PSA 59.81, QED 0.57
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)N(c1cc(C(=O)O)ccc1Br)C2=O
InChIKey: JJXZUWSWALTOPV-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 390.15, ALogP 2.65, HBA 4, HBD 2, PSA 111.98, QED 0.78
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)N2CCN(CCC(=O)Nc3ccc(N(C)C)cc3)CC2)cc1
InChIKey: KQDNHVGNLRRMDQ-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 458.63, ALogP 3.21, HBA 5, HBD 1, PSA 72.96, QED 0.66
Compound (SMILES): CCN(CC)CCN(Cc1cc2ccc(C)c(C)c2nc1O)C(S)=NCc1ccco1
InChIKey: NGYVZLVCCJHERU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 440.61, ALogP 4.78, HBA 5, HBD 2, PSA 65.1, QED 0.28
Compound (SMILES): CC(C)c1ccc(C(=O)NCCCN2CCN(CCCNC(=O)c3ccc(C(C)C)cc3)CC2)cc1
InChIKey: GVZFKHPHBATYJJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 492.71, ALogP 4.49, HBA 4, HBD 2, PSA 64.68, QED 0.43
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)CN1CCCCC1C
InChIKey: VMIOFZFIOOEUFH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 270.38, ALogP 3.53, HBA 2, HBD 1, PSA 36.1, QED 0.87
Compound (SMILES): Cc1[nH]c2c(C)ccc(C)c2c1CC(=O)O
InChIKey: FOYXJMABOXFXKS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 217.27, ALogP 2.72, HBA 1, HBD 2, PSA 53.09, QED 0.81
Compound (SMILES): COc1cccc(-n2nc(C(=O)N3CCC4(CC3)OCCO4)c3ccccc3c2=O)c1
InChIKey: OHPHGRJRFZCAAZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 421.45, ALogP 2.37, HBA 7, HBD 0, PSA 82.89, QED 0.65
Compound (SMILES): Cc1ccc(CNC(=O)C2CCCN(C(=O)N(C)C)C2)cc1
InChIKey: NSFHITRDLYNBIO-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 303.41, ALogP 2, HBA 2, HBD 1, PSA 52.65, QED 0.93
Compound (SMILES): CC(NC(=O)CC1Sc2ccccc2NC1=O)c1ccccc1
InChIKey: LOUOZKOTGFFHFW-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 326.42, ALogP 3.37, HBA 3, HBD 2, PSA 58.2, QED 0.91
Compound (SMILES): COc1ccc(C(=O)C2CCCN(C(=O)c3cc(C)nc(C)n3)C2)cc1OC
InChIKey: DUMAMNSFLZSVHE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 383.45, ALogP 2.85, HBA 6, HBD 0, PSA 81.62, QED 0.74
Compound (SMILES): Cc1ccc(CNC(=O)CCCn2c(=O)c3sccc3n(CC(=O)Nc3c(C)cccc3C)c2=O)cc1
InChIKey: JFPVIEYQOGNYEF-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 518.64, ALogP 3.89, HBA 7, HBD 2, PSA 102.2, QED 0.35
Compound (SMILES): COc1cccc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1
InChIKey: DHVJKWYKFUQEMQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 364.45, ALogP 3.05, HBA 6, HBD 1, PSA 59.51, QED 0.73
Compound (SMILES): NC(=O)C[C@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCCC[C@@H](C(N)=O)NC1=O
InChIKey: NKTAZABAGXYMIA-MELADBBJSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 647.38, ALogP -1.3, HBA 9, HBD 7, PSA 265.95, QED 0.1
Compound (SMILES): CCC(NC(C)C)C(O)c1ccc(O)c2[nH]c(=O)ccc12.Cl
InChIKey: AEQDBKHAAWUCMT-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 290.36, ALogP 2.04, HBA 4, HBD 4, PSA 85.35, QED 0.68
Compound (SMILES): O=C(O)c1ccccc1C(=O)NNc1ccc(Cl)cc1
InChIKey: KXQHIZGCDPQHSO-UHFFFAOYSA-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 290.71, ALogP 2.8, HBA 3, HBD 3, PSA 78.43, QED 0.76
Compound (SMILES): CCCCSc1nc2c(cc1C#N)CCC2
InChIKey: ROHAJBSDCNYPGO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 232.35, ALogP 3.33, HBA 3, HBD 0, PSA 36.68, QED 0.59
Compound (SMILES): Cc1ccc(NNC2CC(=O)N(c3cccc(Cl)c3)C2=O)cc1
InChIKey: QOQGQUQHUGBHKP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 329.79, ALogP 2.9, HBA 4, HBD 2, PSA 61.44, QED 0.67
Compound (SMILES): CCC(=O)Nc1ccc(NC(=O)CSc2nc3cc4c(cc3cc2C)CCC4)cc1
InChIKey: AHIVUAHQJLBMHL-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Inhibition of GST-tagged human FKBP51 expressed in Escherichia coli BL21 (DE3) using NH2-EDASRMEEVD-COOH peptide as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by Alpha Screen assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 419.55, ALogP 5.11, HBA 4, HBD 2, PSA 71.09, QED 0.54
Compound (SMILES): Cc1cccc2sc(N(Cc3cccnc3)C(=O)CCc3ccccc3)nc12
InChIKey: QTGFENVBUCAVBP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 387.51, ALogP 5.17, HBA 4, HBD 0, PSA 46.09, QED 0.46
Compound (SMILES): COc1ccc(-n2c(C)nc3cc(C(=O)NCc4ccco4)ccc32)cc1
InChIKey: IYZIHOVADQDSKU-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 361.4, ALogP 3.87, HBA 5, HBD 1, PSA 69.29, QED 0.59
Compound (SMILES): COc1cccc(-c2nccc(N(C)Cc3ccco3)n2)c1
InChIKey: ZBNHPBUORRTCOI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 295.34, ALogP 3.38, HBA 5, HBD 0, PSA 51.39, QED 0.72
Compound (SMILES): Cc1c(O)ccc2c(CC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)cc(=O)oc12
InChIKey: JETXXEFCLPNACM-INIZCTEOSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 397.38, ALogP 1.87, HBA 6, HBD 4, PSA 137.07, QED 0.47
Compound (SMILES): CCc1nnc(NC(=O)[C@@H](NC(=O)c2cccc(S(=O)(=O)N(CC)CC)c2)C(C)C)s1
InChIKey: AYIGFKLJMBDDIX-KRWDZBQOSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 467.62, ALogP 2.52, HBA 7, HBD 2, PSA 121.36, QED 0.55
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccncc1)C(C)C.O=CO
InChIKey: XJMJFAGUOGQWDT-BDURURIASA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 = 36300 nM (pChEMBL 4.440000057220459)
Descriptors: MW 389.5, ALogP 0.44, HBA 5, HBD 3, PSA 103.43, QED 0.6
Compound (SMILES): CC(=O)Oc1ccc2c(C)cc(=O)oc2c1C(=O)c1ccccc1
InChIKey: NSAMGICNVZLRBS-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 322.32, ALogP 3.26, HBA 5, HBD 0, PSA 73.58, QED 0.32
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(C)o3)cc2)nc(C)n1
InChIKey: SHGDWRKNMFGYDQ-DHZHZOJOSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 412.47, ALogP 3.45, HBA 6, HBD 2, PSA 114.19, QED 0.6
Compound (SMILES): COc1ccc(NC(=O)CSC2=C(C#N)C(c3ccco3)C3=C(O)CCCC3=N2)c(OC)c1
InChIKey: XELQZHHCHDESJV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 465.53, ALogP 4.94, HBA 8, HBD 2, PSA 117.08, QED 0.59
Compound (SMILES): COCCN(C(S)=Nc1c(C)cc(C)cc1C)C(C)c1cccs1
InChIKey: ZZONPNBTGBOHIB-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 31547.9 nM (pChEMBL 4.5)
Descriptors: MW 362.56, ALogP 5.3, HBA 3, HBD 1, PSA 24.83, QED 0.43
Compound (SMILES): Cc1ccc(C)c(NC(=O)c2oc(=O)c3ccccc3c2-c2ccccc2)c1
InChIKey: YTASKLDJTLEWHG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 369.42, ALogP 5.33, HBA 3, HBD 1, PSA 59.31, QED 0.53
Compound (SMILES): COc1cc(NC(=O)CC2C(=O)N(c3cccc(C)c3)C(=O)N2Cc2ccc(F)cc2)cc(OC)c1
InChIKey: IPXVGMAZILWCLQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 491.52, ALogP 4.52, HBA 5, HBD 1, PSA 88.18, QED 0.47
Compound (SMILES): O=C(Nc1ccccc1Cl)c1ccc2c(=O)n3c(nc2c1)CCC3
InChIKey: XHKKZQTYUPQSBM-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 339.78, ALogP 3.25, HBA 4, HBD 1, PSA 63.99, QED 0.78
Compound (SMILES): O=C1/C(=C/c2cccs2)NC(=S)N1C1CC1
InChIKey: BRLMBIRRZVHDPF-TWGQIWQCSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 250.35, ALogP 1.97, HBA 3, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): O=C(NNC(=O)c1cc(-c2cccnc2)nc2ccccc12)Nc1ccc(Cl)cc1
InChIKey: HPFLRTDXXNYFMR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 417.86, ALogP 4.42, HBA 4, HBD 3, PSA 96.01, QED 0.43
Compound (SMILES): Fc1ccc(NC(=S)N2N=CCC2c2ccccc2)cc1
InChIKey: QEIBHTVPODJYPT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 299.37, ALogP 3.96, HBA 2, HBD 1, PSA 27.63, QED 0.85
Compound (SMILES): Cc1cc(-n2nnc3ccccc32)nc2ccccc12
InChIKey: RKYSYAAGYUDXCL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 260.3, ALogP 3.28, HBA 4, HBD 0, PSA 43.6, QED 0.53
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc(/C=C2\Sc3ccccc3N(Cc3ccc(F)cc3)C2=O)cc1
InChIKey: NYPVFMMCIDJGCG-DIBXZPPDSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 517.63, ALogP 4.57, HBA 5, HBD 1, PSA 61.88, QED 0.47
Compound (SMILES): COc1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2cccc3nonc23)cc1OC
InChIKey: XKLCDTQTCWTWNH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 482.52, ALogP 3.38, HBA 8, HBD 1, PSA 123.86, QED 0.41
Compound (SMILES): FC(F)(F)c1cccc(NC(=S)N2CCN(c3ccccc3)CC2)c1
InChIKey: WTCBIBFMKSWYCN-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 = 100 nM (pChEMBL 7)
Descriptors: MW 365.42, ALogP 4.22, HBA 2, HBD 1, PSA 18.51, QED 0.8
Compound (SMILES): CCCOc1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC
InChIKey: QAWINFFLUYZCRE-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 484.55, ALogP 3.3, HBA 8, HBD 1, PSA 101.68, QED 0.51
Compound (SMILES): COc1ccc(C)cc1NC(=O)NC1CCN(Cc2ccccc2)CC1
InChIKey: QMMHBCWAIRGSNJ-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 353.47, ALogP 3.79, HBA 3, HBD 2, PSA 53.6, QED 0.86
Compound (SMILES): Cn1c(=O)c(C(=O)CCl)c(N)n(CC2CC2)c1=O
InChIKey: SUGNLQJJGCPBLH-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 271.7, ALogP -0.04, HBA 6, HBD 1, PSA 87.09, QED 0.61
Compound (SMILES): Cc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2C2CCCC2)no1
InChIKey: ZLBUPJCRGNBPQX-UHFFFAOYSA-N
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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 384.46, ALogP 3.54, HBA 7, HBD 1, PSA 90.02, QED 0.53
Compound (SMILES): N#Cc1ccccc1CN1C(=O)S/C(=C/c2cccn2-c2ccc(C(=O)O)cc2)C1=O
InChIKey: MKJVBZQQDXDFQI-UDWIEESQSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 429.46, ALogP 4.28, HBA 6, HBD 1, PSA 103.4, QED 0.61
Compound (SMILES): C=CCOC(=O)C1=C[C@H](c2coc3ccccc3c2=O)C[C@H](OCc2ccc(CO)cc2)O1
InChIKey: WPSQOGFIDYKBAN-YADARESESA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 448.47, ALogP 3.95, HBA 7, HBD 1, PSA 95.2, QED 0.41
Compound (SMILES): COc1ccccc1NC(=O)CC(=O)CSc1nnc(-c2ccc(C)cc2)n1-c1ccccc1
InChIKey: YPPJHVYFOWSIJM-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 472.57, ALogP 4.94, HBA 7, HBD 1, PSA 86.11, QED 0.27
Compound (SMILES): Cl.NC(=O)c1c(NC(=O)C2COc3ccccc3O2)sc2c1CCN(Cc1ccccc1)C2
InChIKey: LRQBMLXMIKYQHO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 449.53, ALogP 3.18, HBA 6, HBD 2, PSA 93.89, QED 0.62
Compound (SMILES): COc1cc(C2C(C#N)=C(C)NC(C)=C2C#N)cc(OC)c1OC
InChIKey: YMROQNXIMWYKBL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 325.37, ALogP 2.99, HBA 6, HBD 1, PSA 87.3, QED 0.92
Compound (SMILES): COc1ccc2c(=O)c(-c3ccccc3)c(C)oc2c1
InChIKey: XRGWZIGGCNSFRY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 266.3, ALogP 3.78, HBA 3, HBD 0, PSA 39.44, QED 0.71
Compound (SMILES): CS(=O)(=O)N1CCN(c2nc3ccccc3s2)CC1
InChIKey: YSSKILJIEICGRQ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 297.4, ALogP 1.38, HBA 5, HBD 0, PSA 53.51, QED 0.84
Compound (SMILES): O=C(CN1C(=O)S/C(=C/c2ccc(N3CCOCC3)cc2)C1=O)N1CCOCC1
InChIKey: XUMIDBHWHHBDQQ-GHRIWEEISA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 417.49, ALogP 1.42, HBA 7, HBD 0, PSA 79.39, QED 0.69
Compound (SMILES): O=C(O)c1ccc(C2CCCCC2)cn1
InChIKey: LUNILJUTNGKCJL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 205.26, ALogP 2.83, HBA 2, HBD 1, PSA 50.19, QED 0.81
Compound (SMILES): Cc1cccc(C(=O)NN2C(=O)C3C(c4ccccc4)C=CC(c4ccccc4)C3C2=O)c1
InChIKey: DGIPIXVOSCFGRT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 436.51, ALogP 4.38, HBA 3, HBD 1, PSA 66.48, QED 0.49
Compound (SMILES): CC1=C(C(N)=O)C(c2ccncc2)n2nc(-c3ccccc3Cl)nc2N1
InChIKey: RGLYVBYFBSXDNZ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 366.81, ALogP 2.77, HBA 6, HBD 2, PSA 98.72, QED 0.74
Compound (SMILES): CCOc1ccccc1N(CC(=O)NC1CCCC1)C(=O)CCCC(=O)Nc1ccccn1
InChIKey: BIAZYVBMXHBICO-UHFFFAOYSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 452.56, ALogP 3.68, HBA 5, HBD 2, PSA 100.63, QED 0.54
Compound (SMILES): N#CCC1c2ccccc2CCN1C(=O)Nc1cccc(Cl)c1
InChIKey: HKTNJZADJOHHLM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.8, ALogP 4.38, HBA 2, HBD 1, PSA 56.13, QED 0.89
Compound (SMILES): Cc1ccc(OCCn2cccc2/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1
InChIKey: MBFWLLMQLRTWSM-ZHZULCJRSA-N
Target: Likely tRNA 2'-phosphotransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5A7N4
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay to identify inhibitors of tRNA 2&apos;-phosphotransferase (TPT1). (Class of assay: confirmatory) [Related pubchem assays: 1963 (Summary AID.), 1962 (Primary screen (TPT1 inhibitors).), 2153 (Counterscreen (RNase inhibitors).), 2149 (Confirmation screen (TPT1 inhibitors).)]
Measurement: IC50 > 55688 nM (pChEMBL 4.254000186920166)
Descriptors: MW 419.44, ALogP 3.13, HBA 6, HBD 1, PSA 93.78, QED 0.47
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)n(CCCC(=O)O)c1C
InChIKey: WMRNFMBTPIPBCF-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 315.37, ALogP 3.51, HBA 4, HBD 1, PSA 68.53, QED 0.79
Compound (SMILES): Cc1cc(C(=O)O)sc1C(N)C(=O)O
InChIKey: KOMWRBFEDDEWEP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 215.23, ALogP 0.84, HBA 4, HBD 3, PSA 100.62, QED 0.69
Compound (SMILES): Cn1c(=O)c2c(nc(SCC(=O)NC34CC5CC(CC(C5)C3)C4)n2C)n(C)c1=O
InChIKey: MBMABXYCKSXMQE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 417.54, ALogP 1.15, HBA 8, HBD 1, PSA 90.92, QED 0.75
Compound (SMILES): Cc1ccc(CNc2ncccc2-c2nc(-c3ccc(Cl)cc3)no2)cc1
InChIKey: NEFFOGBGTYEZJC-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 376.85, ALogP 5.37, HBA 5, HBD 1, PSA 63.84, QED 0.51
Compound (SMILES): CCc1ccc(/C=C/c2c([N+](=O)[O-])c(=O)n(C)c(=O)n2C)cc1
InChIKey: MLEREFHIVXDOQX-MDZDMXLPSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 11022 nM (pChEMBL 4.960000038146973)
Descriptors: MW 315.33, ALogP 1.73, HBA 6, HBD 0, PSA 87.14, QED 0.63
Compound (SMILES): O=C1/C(=C/Nc2cccc(S(=O)(=O)NCc3ccco3)c2)c2ccccc2C(=O)N1c1ccc(Cl)cn1
InChIKey: YBOGDRVWGFFTGN-XQNSMLJCSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 534.98, ALogP 4.45, HBA 7, HBD 2, PSA 121.61, QED 0.27
Compound (SMILES): CCCOc1ccc(-c2cn3ccccc3n2)cc1
InChIKey: IKXXSRXDFHGKST-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 252.32, ALogP 3.79, HBA 3, HBD 0, PSA 26.53, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)Cn2nc(C(=O)Nc3ccc(C)cc3)ccc2=O)cc1
InChIKey: ZZJHYCXSKFDYNG-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 376.42, ALogP 2.75, HBA 5, HBD 2, PSA 93.09, QED 0.72
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2[C@@H](c2ccc(Cl)cc2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: FNVZIUZHHCMTFP-OXJNMPFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assessed as amyloid beta40 level after 2 hrs by ELISA
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 436.36, ALogP 4.83, HBA 3, HBD 1, PSA 66.06, QED 0.64
Compound (SMILES): CC[C@@H]1c2c[nH]nc2C[C@H](c2ccc(Cl)cc2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: PUBWZOHDDYWHMC-WOJBJXKFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assessed as amyloid beta40 level after 2 hrs by ELISA
Measurement: IC50 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 436.36, ALogP 5.16, HBA 3, HBD 1, PSA 66.06, QED 0.61
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2[C@@H](CC)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LBUIKNKQOBTCII-BLLLJJGKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of notch fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 353.88, ALogP 3.54, HBA 3, HBD 1, PSA 66.06, QED 0.91
Compound (SMILES): COc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)c4c(n3)nc(C)n4C)CC2(C)C)cc1
InChIKey: NHPMSJGFXUIGKO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated Notch deltaE cleavage in human HeLa cells by luciferase assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 527.72, ALogP 6.14, HBA 8, HBD 1, PSA 71.34, QED 0.33
Compound (SMILES): COc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)c4c(n3)nc(C(F)(F)F)n4C)CC2(C)C)cc1
InChIKey: SIHMTSVDAYVYNY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated Notch deltaE cleavage in human HeLa cells by luciferase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 581.69, ALogP 6.85, HBA 8, HBD 1, PSA 71.34, QED 0.28
Compound (SMILES): COc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)c4c(ncn4C)n3)CC2)cc1
InChIKey: WHQAATWJZFYPOM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated Notch deltaE cleavage in human HeLa cells by luciferase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 485.64, ALogP 5.05, HBA 8, HBD 1, PSA 71.34, QED 0.42
Compound (SMILES): Cc1ccc(C(C)(C)C)cc1Nc1nc(N2CCN(Cc3ccncc3)CC2)nc2ncn(C)c12
InChIKey: WTBGEDQMVGPZMO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated Notch deltaE cleavage in human HeLa cells by luciferase assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 470.63, ALogP 4.43, HBA 8, HBD 1, PSA 75, QED 0.46
Compound (SMILES): Cc1cc(OC2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)c4c(ncn4C)n3)CC2)ncn1
InChIKey: KILBBASWIGWNGG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated Notch deltaE cleavage in human HeLa cells by luciferase assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 486.62, ALogP 4.86, HBA 9, HBD 1, PSA 93.88, QED 0.43
Compound (SMILES): Cc1ccc(C(C)(C)C)cc1Nc1nc(NCCc2cnn(C)c2)nc2ncn(C)c12
InChIKey: GOKXMIGSJFUKKJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated Notch deltaE cleavage in human HeLa cells by luciferase assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 418.55, ALogP 4.1, HBA 8, HBD 2, PSA 85.48, QED 0.49
Compound (SMILES): CCn1cc(-c2ccnc3[nH]ccc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIKey: CZVVMRNEBRFYTL-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant aurora B/INCENP complex after 120 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 422.49, ALogP 5.76, HBA 4, HBD 3, PSA 87.63, QED 0.34
Compound (SMILES): c1cc(-c2cn[nH]c2)c2cc[nH]c2n1
InChIKey: FATFDRYYCYZBQB-UHFFFAOYSA-N
Target: Aurora kinase A/Targeting protein for Xklp2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant aurora A/TPX2 complex after 120 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 584 nM (pChEMBL 6.230000019073486)
Descriptors: MW 184.2, ALogP 1.95, HBA 2, HBD 2, PSA 57.36, QED 0.61
Compound (SMILES): Cn1cc(-c2ccnc3[nH]ccc23)cn1
InChIKey: IMQVBCRZLIQNPG-UHFFFAOYSA-N
Target: Aurora kinase A/Targeting protein for Xklp2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant aurora A/TPX2 complex after 120 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 982 nM (pChEMBL 6.010000228881836)
Descriptors: MW 198.23, ALogP 1.96, HBA 3, HBD 1, PSA 46.5, QED 0.65
Compound (SMILES): CCn1cc(-c2ccnc3[nH]ccc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1
InChIKey: HQTDBFXCCUUCFU-UHFFFAOYSA-N
Target: Aurora kinase A/Targeting protein for Xklp2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant aurora A/TPX2 complex after 120 mins by IMAP fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.45, ALogP 4.21, HBA 4, HBD 2, PSA 78.84, QED 0.56
Compound (SMILES): CN(C)Cc1cccc(-c2cc3c(-c4cnn(C)c4)ccnc3[nH]2)c1
InChIKey: MENIKIFJGYYVNI-UHFFFAOYSA-N
Target: Aurora kinase A/Targeting protein for Xklp2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant aurora A/TPX2 complex after 120 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 331.42, ALogP 3.69, HBA 4, HBD 1, PSA 49.74, QED 0.62
Compound (SMILES): CN(C)Cc1ccc(-c2cc3c(-c4cnn(C)c4)ccnc3[nH]2)cc1
InChIKey: WVYZESHCWKLDBS-UHFFFAOYSA-N
Target: Aurora kinase A/Targeting protein for Xklp2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant aurora A/TPX2 complex after 120 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 331.42, ALogP 3.69, HBA 4, HBD 1, PSA 49.74, QED 0.62
Compound (SMILES): CN(C)Cc1ccc(-c2cc3c(-c4cnn(C)c4)c(Cl)cnc3[nH]2)cc1
InChIKey: QWJHWNIFEWOQTF-UHFFFAOYSA-N
Target: Aurora kinase A/Targeting protein for Xklp2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant aurora A/TPX2 complex after 120 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 365.87, ALogP 4.35, HBA 4, HBD 1, PSA 49.74, QED 0.58
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2[C@@H](c2ccc(Cl)cc2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: FNVZIUZHHCMTFP-OXJNMPFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human IMR-32 cells after 2 hrs by ELISA
Measurement: IC50 = 75.5 nM (pChEMBL 7.119999885559082)
Descriptors: MW 436.36, ALogP 4.83, HBA 3, HBD 1, PSA 66.06, QED 0.64
Compound (SMILES): CC[C@@H]1c2c[nH]nc2C[C@H](c2ccc(Cl)cc2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: PUBWZOHDDYWHMC-WOJBJXKFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human IMR-32 cells after 2 hrs by ELISA
Measurement: IC50 = 125.5 nM (pChEMBL 6.900000095367432)
Descriptors: MW 436.36, ALogP 5.16, HBA 3, HBD 1, PSA 66.06, QED 0.61
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2[C@@H](CC)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LBUIKNKQOBTCII-BLLLJJGKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-APPc125Sw fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 353.88, ALogP 3.54, HBA 3, HBD 1, PSA 66.06, QED 0.91
Compound (SMILES): c1cc(-c2cn[nH]c2)c2cc[nH]c2n1
InChIKey: FATFDRYYCYZBQB-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant aurora B/INCENP complex after 120 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 782 nM (pChEMBL 6.110000133514404)
Descriptors: MW 184.2, ALogP 1.95, HBA 2, HBD 2, PSA 57.36, QED 0.61
Compound (SMILES): Cn1cc(-c2ccnc3[nH]ccc23)cn1
InChIKey: IMQVBCRZLIQNPG-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant aurora B/INCENP complex after 120 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 802 nM (pChEMBL 6.099999904632568)
Descriptors: MW 198.23, ALogP 1.96, HBA 3, HBD 1, PSA 46.5, QED 0.65
Compound (SMILES): CCn1cc(-c2ccnc3[nH]ccc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1
InChIKey: HQTDBFXCCUUCFU-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant aurora B/INCENP complex after 120 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 374.45, ALogP 4.21, HBA 4, HBD 2, PSA 78.84, QED 0.56
Compound (SMILES): CN(C)Cc1cccc(-c2cc3c(-c4cnn(C)c4)ccnc3[nH]2)c1
InChIKey: MENIKIFJGYYVNI-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant aurora B/INCENP complex after 120 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 331.42, ALogP 3.69, HBA 4, HBD 1, PSA 49.74, QED 0.62
Compound (SMILES): CN(C)Cc1ccc(-c2cc3c(-c4cnn(C)c4)ccnc3[nH]2)cc1
InChIKey: WVYZESHCWKLDBS-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant aurora B/INCENP complex after 120 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 331.42, ALogP 3.69, HBA 4, HBD 1, PSA 49.74, QED 0.62
Compound (SMILES): CN(C)Cc1ccc(-c2cc3c(-c4cnn(C)c4)c(Cl)cnc3[nH]2)cc1
InChIKey: QWJHWNIFEWOQTF-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant aurora B/INCENP complex after 120 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 365.87, ALogP 4.35, HBA 4, HBD 1, PSA 49.74, QED 0.58
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2[C@@H](c2ccc(Cl)cc2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: FNVZIUZHHCMTFP-OXJNMPFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 436.36, ALogP 4.83, HBA 3, HBD 1, PSA 66.06, QED 0.64
Compound (SMILES): CC[C@@H]1c2c[nH]nc2C[C@H](c2ccc(Cl)cc2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: PUBWZOHDDYWHMC-WOJBJXKFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 182.3 nM (pChEMBL 6.739999771118164)
Descriptors: MW 436.36, ALogP 5.16, HBA 3, HBD 1, PSA 66.06, QED 0.61
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2[C@@H](CC)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LBUIKNKQOBTCII-BLLLJJGKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assessed as amyloid beta40 level after 2 hrs by ELISA
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 353.88, ALogP 3.54, HBA 3, HBD 1, PSA 66.06, QED 0.91