lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CNC(=O)/C=C\c2ccc3[nH]cc(CCN(C)C)c3c2)cc1
InChIKey: LBVZWEWTNUDWNS-XFFZJAGNSA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 377.49, ALogP 3.61, HBA 3, HBD 2, PSA 57.36, QED 0.59
Compound (SMILES): COc1ccc2c3c(cccc13)C(=O)N(O)C2=O
InChIKey: JNZJPCRGQNFNFC-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 243.22, ALogP 1.83, HBA 4, HBD 1, PSA 66.84, QED 0.61
Compound (SMILES): CC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2cccc(O)c2)C(=O)C1
InChIKey: CLQHKWHMJDYBFU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 384.47, ALogP 4.25, HBA 5, HBD 2, PSA 91.67, QED 0.76
Compound (SMILES): O=C(Nc1ccc2c(c1)nc1n2CCN(C2CCCCC2)C1)NC1CCCCC1
InChIKey: HCPZYTBWQCFSGX-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 395.55, ALogP 4.64, HBA 4, HBD 2, PSA 62.19, QED 0.8
Compound (SMILES): CCc1nc(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)c2c3c(sc2n1)CCCC3
InChIKey: XZSHDBKKLULCSF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 470.62, ALogP 3.8, HBA 7, HBD 0, PSA 79.54, QED 0.42
Compound (SMILES): S=C(NCc1cccnc1)Nc1ccc(Oc2ccccc2)cc1
InChIKey: OQXJAOXAQVHCIS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 335.43, ALogP 4.36, HBA 3, HBD 2, PSA 46.18, QED 0.68
Compound (SMILES): CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1
InChIKey: IRIAEXORFWYRCZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 312.37, ALogP 4, HBA 4, HBD 0, PSA 52.6, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2nc3ccc(S(=O)(=O)N4CCCC4)cc3s2)cc1
InChIKey: ZNHQOIKSFKJOIE-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 53470 nM (pChEMBL 4.269999980926514)
Descriptors: MW 437.57, ALogP 3.19, HBA 6, HBD 1, PSA 96.44, QED 0.66
Compound (SMILES): c1ccc(CC2CCN(c3nc4ccccc4n4nnnc34)CC2)cc1
InChIKey: YHCDGPQQTWQZCW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 344.42, ALogP 3.13, HBA 6, HBD 0, PSA 59.21, QED 0.57
Compound (SMILES): C=CCSC1=N/C(=C\c2cc(OCC)c(OC(C)=O)c([N+](=O)[O-])c2)C(=O)S1
InChIKey: VGKDCUBFONAPQD-GHXNOFRVSA-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 408.46, ALogP 3.81, HBA 9, HBD 0, PSA 108.1, QED 0.17
Compound (SMILES): COc1ccccc1C(=O)NCCn1cc(SCC(=O)Nc2cc(C)on2)c2ccccc21
InChIKey: OGVIXTLACOFXCC-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 464.55, ALogP 4.11, HBA 7, HBD 2, PSA 98.39, QED 0.36
Compound (SMILES): c1ccc2c(c1)Nc1cc3ccccc3cc1S2
InChIKey: IWKDFAWZFVGWAH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 249.34, ALogP 5.05, HBA 2, HBD 1, PSA 12.03, QED 0.47
Compound (SMILES): COc1cc(OC)c(NC(S)=Nc2cccc(C(C)=O)c2)cc1Cl
InChIKey: KAPCQZPIANYAKK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 364.85, ALogP 4.59, HBA 4, HBD 2, PSA 59.92, QED 0.35
Compound (SMILES): CCOC(=O)C1CCN(S(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)CC1
InChIKey: WRBRFRVBDXOXPG-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 388.45, ALogP 2.37, HBA 5, HBD 1, PSA 92.78, QED 0.81
Compound (SMILES): Cc1ccc(CNc2oc(-c3cccs3)nc2C#N)cc1
InChIKey: OTYCRDSNRVOPTQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 295.37, ALogP 4.2, HBA 5, HBD 1, PSA 61.85, QED 0.78
Compound (SMILES): N#Cc1c(NC(=O)CSc2nc(N)cc(O)n2)sc2c1CCCCCC2
InChIKey: ZSJZMRMJGIXWMO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 389.51, ALogP 3.09, HBA 8, HBD 3, PSA 124.92, QED 0.54
Compound (SMILES): CCCCC1=CC2=C(c3ccco3)C(=O)C(C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1CC1CC1
InChIKey: KLMRSCVSKGLWDZ-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 501.58, ALogP 5.49, HBA 7, HBD 0, PSA 86.05, QED 0.33
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2nc3c(s2)CCCC3)cc1
InChIKey: ZVKWKVBRZGMCEC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 301.42, ALogP 3.34, HBA 4, HBD 1, PSA 45.23, QED 0.95
Compound (SMILES): CCCC(=O)N(C1CC(C)C(C#N)(C#N)C1(C#N)C#N)N(C)C
InChIKey: QCESUACIVCNKOD-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 312.38, ALogP 1.57, HBA 6, HBD 0, PSA 118.71, QED 0.73
Compound (SMILES): c1ccc2c(c1)-c1nc3ccccc3cc1[C@H]2N1CCOCC1
InChIKey: GCVZMKPZSVQVNL-FQEVSTJZSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 302.38, ALogP 3.64, HBA 3, HBD 0, PSA 25.36, QED 0.69
Compound (SMILES): O=C(c1cc2c(=O)n3ccccc3nc2s1)N1CCc2ccccc2C1
InChIKey: KAGDQGJUFLGKNI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 361.43, ALogP 3.11, HBA 5, HBD 0, PSA 54.68, QED 0.52
Compound (SMILES): CCC1=NN(C(=O)c2ccc(Br)cc2)C(O)(c2ccccc2)C1
InChIKey: YLCRFCDISJJJSZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 373.25, ALogP 3.91, HBA 3, HBD 1, PSA 52.9, QED 0.89
Compound (SMILES): CC(C)n1cc(/C=C(\C#N)S(=O)(=O)c2ccccc2)c2ccccc21
InChIKey: GQOIQWWORKRXFQ-LDADJPATSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 350.44, ALogP 4.56, HBA 4, HBD 0, PSA 62.86, QED 0.65
Compound (SMILES): CNC(=O)c1cc2cc(OC)ccc2oc1=N
InChIKey: AZYRDGZLORNHJT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 232.24, ALogP 1.28, HBA 4, HBD 2, PSA 75.32, QED 0.82
Compound (SMILES): Cc1ccc(NC(S)=NCCSc2ccc(Cl)cc2)cc1
InChIKey: SLIIHRMQGFXOGC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 336.91, ALogP 5.14, HBA 2, HBD 2, PSA 24.39, QED 0.26
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3cccc(C#N)c3)nc3cnc(N4CCN(C)CC4)nc32)c1
InChIKey: SEGUHKASEGTBRB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 467.53, ALogP 2.53, HBA 9, HBD 0, PSA 100.17, QED 0.44
Compound (SMILES): CC1CCCCC1NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccco1)CC2
InChIKey: FXSYYMGBMPXVBO-OBGWFSINSA-N
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 = 8310 nM (pChEMBL 5.079999923706055)
Descriptors: MW 444.53, ALogP 5.17, HBA 5, HBD 1, PSA 81.43, QED 0.55
Compound (SMILES): O=C(CSc1ncn(-c2ccccc2)n1)Nc1nc2c(s1)CCCC2
InChIKey: WDOAXLLMOUCONV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 371.49, ALogP 3.33, HBA 7, HBD 1, PSA 72.7, QED 0.7
Compound (SMILES): CCCOc1ccccc1-c1n[nH]c(SCCC(=O)O)n1
InChIKey: LROMEDCVFRIWIN-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 307.38, ALogP 2.83, HBA 5, HBD 2, PSA 88.1, QED 0.73
Compound (SMILES): CCCCCn1c(=O)c(C(=O)Nc2cnccn2)c(O)c2ccccc21
InChIKey: TWBBAPGQSWOGQU-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 352.39, ALogP 2.94, HBA 6, HBD 2, PSA 97.11, QED 0.66
Compound (SMILES): COc1cc2c(cc1NC(=O)COC(=O)Cn1cnc3ccccc31)oc1ccccc12
InChIKey: DRKCKBPPRFKHBP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 429.43, ALogP 4.13, HBA 7, HBD 1, PSA 95.59, QED 0.41
Compound (SMILES): CC(C)CN(c1ccccc1)S(=O)(=O)c1nnc(NC(=O)c2ccco2)s1
InChIKey: OAHZCCXGPGWEMA-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 nM (pChEMBL 8.300000190734863)
Descriptors: MW 406.49, ALogP 3.23, HBA 7, HBD 1, PSA 105.4, QED 0.6
Compound (SMILES): COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(CCCCO)C=C2C1=O
InChIKey: XXIWCJHYACCRFZ-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 8770 nM (pChEMBL 5.059999942779541)
Descriptors: MW 417.46, ALogP 1.59, HBA 8, HBD 1, PSA 110.21, QED 0.34
Compound (SMILES): COc1ccccc1CN(Cc1cc2cc(C)cc(C)c2nc1O)Cc1nnnn1CC1CCCO1
InChIKey: BXUXQYJVGIQZPP-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 488.59, ALogP 3.93, HBA 9, HBD 1, PSA 98.42, QED 0.38
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ncncc3-c3ccccc3C(F)(F)F)c2c1
InChIKey: QGNATZKTENVQDQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 100 nM (pChEMBL 7)
Descriptors: MW 412.42, ALogP 5.31, HBA 4, HBD 2, PSA 62.83, QED 0.45
Compound (SMILES): CCOC(=O)c1c(-c2ccc(Cl)cc2)c[nH]c1SC(C)C(=O)NCCc1ccc(OC)cc1
InChIKey: YTRFJZCYOTXRTB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 487.02, ALogP 5.36, HBA 5, HBD 2, PSA 80.42, QED 0.3
Compound (SMILES): O=C(CCc1ccccc1)NC(c1cccs1)c1cc(Cl)c2cccnc2c1O
InChIKey: SRLJNSQTNHJWPA-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 15521 nM (pChEMBL 4.809999942779541)
Descriptors: MW 422.94, ALogP 5.49, HBA 4, HBD 2, PSA 62.22, QED 0.43
Compound (SMILES): CCOc1ccc(-[n+]2c(-c3ccc(OC)cc3)cn3c2CCCCC3)cc1.[Br-]
InChIKey: KZGMRJGDUZGHEG-UHFFFAOYSA-M
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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 363.48, ALogP 4.57, HBA 3, HBD 0, PSA 27.27, QED 0.62
Compound (SMILES): O=C(Nc1nc(-c2ccncc2)cs1)c1ccco1
InChIKey: YYHPBRUIZBAALA-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 271.3, ALogP 3.05, HBA 5, HBD 1, PSA 68.02, QED 0.79
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc3c4c(oc3c3ccccc23)CC(C)(C)CC4=O)cc1
InChIKey: VQIHVNJYEXYLGL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 449.53, ALogP 5.55, HBA 5, HBD 1, PSA 85.61, QED 0.44
Compound (SMILES): CCN(CCNC(=O)Nc1ccc(Cl)cc1)c1ccccc1
InChIKey: DHXSBIDLCWKDPQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 317.82, ALogP 3.99, HBA 2, HBD 2, PSA 44.37, QED 0.85
Compound (SMILES): CO[C@H]1COC(=O)C/C=C\[C@@H](C)COC(=O)[C@@H](CCSC)NC(=O)C/C=C\[C@@H]1C
InChIKey: RFULMJQZKAYMPR-ZIYZJNOVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 427.56, ALogP 2.5, HBA 7, HBD 1, PSA 90.93, QED 0.54
Compound (SMILES): Fc1ccc(-n2c(Cc3ccccc3)nnc2SCc2nc(-c3ccc(Cl)cc3)no2)cc1
InChIKey: ILOMPUSPHRMHIA-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  8880 nM (pChEMBL 5.052000045776367)
Descriptors: MW 477.95, ALogP 5.99, HBA 7, HBD 0, PSA 69.63, QED 0.27
Compound (SMILES): O=C(NC(=S)Nc1ccc(Cl)cc1)c1ccccc1
InChIKey: IZEIGTLVMJBUQC-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of microsomal epoxide hydrolase (unknown origin) using 7-(2-(Oxiran-2- yl)ethoxy) Resorufin by fluorometric method
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 290.78, ALogP 3.47, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): CSC1=N/C(=C\C=C\c2cccs2)C(=O)S1
InChIKey: MYVZLCKDZMGVKR-RXXVAJQJSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  69370 nM (pChEMBL 4.158999919891357)
Descriptors: MW 267.4, ALogP 3.64, HBA 5, HBD 0, PSA 29.43, QED 0.77
Compound (SMILES): C[C@@H](Cc1ccc(Cl)cc1Cl)NO.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: LPLWMYVFXQJTQF-RGMNGODLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 220.1, ALogP 2.9, HBA 2, HBD 2, PSA 32.26, QED 0.77
Compound (SMILES): Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)c1ccc2c(c1)OCO2
InChIKey: ZYBSVYRLBBDZQW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 371.4, ALogP 4.52, HBA 4, HBD 2, PSA 76.24, QED 0.56
Compound (SMILES): Cc1ccccc1OCc1n(CC(=O)OC2CC(C)CCC2C(C)C)c2ccccc2[n+]1C.[Cl-]
InChIKey: QHXMRHJAZZIQTP-UHFFFAOYSA-M
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 449.62, ALogP 5.36, HBA 4, HBD 0, PSA 44.34, QED 0.36
Compound (SMILES): O=C1CC(Sc2nnnn2-c2ccccc2)C(=O)N1c1cccc(Cl)c1
InChIKey: GCLCRIOQVGXDQE-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C000
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of inhibitors of NALP1 in yeast using a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2071, AID2092]
Measurement: IC50 = 5830 nM (pChEMBL 5.230000019073486)
Descriptors: MW 385.84, ALogP 2.74, HBA 7, HBD 0, PSA 80.98, QED 0.64
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)COc2ccc([N+](=O)[O-])cc2)c1
InChIKey: BXCCSVJYLFAQLR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 344.32, ALogP 2.79, HBA 6, HBD 1, PSA 107.77, QED 0.47
Compound (SMILES): CN(C)C1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12.Cl
InChIKey: GVSJQNRGSCOSNJ-IWFZDMAHSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 464.86, ALogP 0.26, HBA 9, HBD 6, PSA 181.62, QED 0.33
Compound (SMILES): COc1ccc2cc(C#N)c(NC(C)C)nc2c1
InChIKey: RQZBJQXOIQSDLD-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 241.29, ALogP 2.94, HBA 4, HBD 1, PSA 57.94, QED 0.9
Compound (SMILES): CC(C)Oc1cccc(C(=O)NC2=NCCS2)c1
InChIKey: YIOWOLYCXLVGIO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 264.35, ALogP 2.31, HBA 4, HBD 1, PSA 50.69, QED 0.91
Compound (SMILES): Oc1c(Br)cc(Br)cc1CNc1cccc2cccnc12
InChIKey: JOJRFRAIADIHPT-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 408.09, ALogP 5.08, HBA 3, HBD 2, PSA 45.15, QED 0.64
Compound (SMILES): OC1=C2C(=Nc3nc(SCc4ccccc4F)nn3C2c2cccs2)CCC1
InChIKey: CBVCQFZKBGCRSQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 412.52, ALogP 5.44, HBA 7, HBD 1, PSA 63.3, QED 0.58
Compound (SMILES): O=C(NC(=S)Nc1cc(Cl)ccc1O)c1cccc(Br)c1
InChIKey: KGJIMOHXZUUUBR-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 = 9457.4 nM (pChEMBL 5.019999980926514)
Descriptors: MW 385.67, ALogP 3.93, HBA 3, HBD 3, PSA 61.36, QED 0.54
Compound (SMILES): S=C(NCc1cccs1)Nc1cc(Cl)cc(Cl)c1
InChIKey: XMNMKWJRKWXYQW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 317.27, ALogP 4.54, HBA 2, HBD 2, PSA 24.06, QED 0.81
Compound (SMILES): O=C1c2ccccc2C(Nc2ccc3c(c2)OCO3)N1Cc1ccco1
InChIKey: PUGNHXAHVMTKMA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 348.36, ALogP 3.78, HBA 5, HBD 1, PSA 63.94, QED 0.78
Compound (SMILES): Fc1ccccc1N=C(S)NCCc1ccccc1
InChIKey: HXRWKTPKJKOBAB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 274.36, ALogP 3.58, HBA 1, HBD 2, PSA 24.39, QED 0.5
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(-c2nc(-c3ccccc3)c(-c3cccs3)[nH]2)c1
InChIKey: YXKUONDRYNBSNG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 363.4, ALogP 5.09, HBA 5, HBD 2, PSA 92.05, QED 0.39
Compound (SMILES): Cc1noc(C)c1-c1ccc2ncnc(NCc3ccccc3)c2c1
InChIKey: FTJPAQJNFYOBOQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 330.39, ALogP 4.51, HBA 5, HBD 1, PSA 63.84, QED 0.6
Compound (SMILES): CCC(=O)N1CCN(c2ccccc2NC(=O)COc2cc(C)ccc2C(C)C)CC1
InChIKey: DIKHPAMJLDOPOJ-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 423.56, ALogP 4.19, HBA 4, HBD 1, PSA 61.88, QED 0.73
Compound (SMILES): Cc1ccc2nc(-c3ccc4c(c3)OCCO4)cn2c1
InChIKey: ZNAWJWFMKKSTJM-UHFFFAOYSA-N
Target: Acyl-homoserine lactone acylase PvdQ (SINGLE PROTEIN), Pseudomonas aeruginosa (strain LESB58)
UniProt: Q9I194
Assay: PUBCHEM_BIOASSAY: Fluorescent Biochemical Primary HTS to Identify Inhibitors of P. aeruginosa PvdQ acylase Measured in Biochemical System Using Plate Reader and Imaging Combination - 2091-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488968]
Measurement: AC50 = 1269 nM (pChEMBL 5.900000095367432)
Descriptors: MW 266.3, ALogP 3.08, HBA 4, HBD 0, PSA 35.76, QED 0.68
Compound (SMILES): Cc1cnc(C(=O)Nc2ccccc2-c2ccc(C)o2)cn1
InChIKey: DOBAIWCGKSDZGG-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 293.33, ALogP 3.61, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): O=C1NCCCc2c1oc1ccc(O)cc21
InChIKey: AACFPJSJOWQNBN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 217.22, ALogP 1.81, HBA 3, HBD 2, PSA 62.47, QED 0.71
Compound (SMILES): COc1ccc(-c2nc(C#N)c(NCc3ccco3)o2)cc1
InChIKey: FSLQMTMAJRMVOR-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 295.3, ALogP 3.43, HBA 6, HBD 1, PSA 84.22, QED 0.78
Compound (SMILES): Cc1cc(C(=O)Nc2ccc3c(c2)OCCO3)c(C)o1
InChIKey: NVWWYVKOQDKIOB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 273.29, ALogP 2.92, HBA 4, HBD 1, PSA 60.7, QED 0.91
Compound (SMILES): O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1
InChIKey: QJWQWSQZQFNGQF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 301.32, ALogP 1.71, HBA 4, HBD 0, PSA 71.52, QED 0.81
Compound (SMILES): Cc1cc(C(=O)OCC(=O)c2ccc(Br)s2)no1
InChIKey: QTYRXDNEKDYHIG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 330.16, ALogP 2.85, HBA 6, HBD 0, PSA 69.4, QED 0.64
Compound (SMILES): CCOc1ccc(C(=O)O/N=C(\N)c2ccccn2)cc1
InChIKey: FNGKZIICVXQXKF-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Secondary assay for Inhibitors of Human Pyruvate Kinase M2 isoform: FLuc Counterscreen. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631, 1379 ]
Measurement: Potency = 6506.4 nM (pChEMBL 5.190000057220459)
Descriptors: MW 285.3, ALogP 1.96, HBA 5, HBD 1, PSA 86.8, QED 0.39
Compound (SMILES): CCNc1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(CCOC)c2n1
InChIKey: GLMLJUYCWPWIJO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 361.35, ALogP 2.21, HBA 7, HBD 1, PSA 81.93, QED 0.72
Compound (SMILES): COc1cc(/C=C2\N=C3CCCCCN3C2=O)ccc1O
InChIKey: UVFSUSSIXDOCCM-XFXZXTDPSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 286.33, ALogP 2.56, HBA 4, HBD 1, PSA 62.13, QED 0.85
Compound (SMILES): Oc1c([C@H](Nc2ccccn2)c2ccccc2)ccc2cccnc12
InChIKey: WHPVVFZPXKODBB-LJQANCHMSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 327.39, ALogP 4.54, HBA 4, HBD 2, PSA 58.04, QED 0.58
Compound (SMILES): Cc1nn(Cc2ccc(C(=O)Nc3nc4c(C)cccc4s3)o2)c(C)c1Br
InChIKey: RWIYVFPCCXXEOT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 445.34, ALogP 5.07, HBA 6, HBD 1, PSA 72.95, QED 0.48
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(NCC2COc3ccccc3O2)c([N+](=O)[O-])c1
InChIKey: DMHJOHFMIYQRGK-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 393.42, ALogP 2.1, HBA 7, HBD 1, PSA 111.01, QED 0.59
Compound (SMILES): COc1ccc(-n2c(C)cc(/C=C3\SC(=S)NC3=O)c2C)cc1
InChIKey: SCBCFUZZZPEIDZ-DHDCSXOGSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 344.46, ALogP 3.59, HBA 5, HBD 1, PSA 43.26, QED 0.68
Compound (SMILES): N#Cc1c(-c2ccco2)cc(-c2cccnc2)nc1N
InChIKey: PLQOCFCZGKOKCP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 262.27, ALogP 2.86, HBA 5, HBD 1, PSA 88.73, QED 0.77
Compound (SMILES): O=C(CC1C(=O)N(c2ccc(Cl)cc2)C(=S)N1CCc1ccncc1)Nc1ccc(F)cc1
InChIKey: ZYOPHNLIMLMZHQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 482.97, ALogP 4.45, HBA 4, HBD 1, PSA 65.54, QED 0.5
Compound (SMILES): CCC(c1nnnn1C(C)(C)C)N1CCN(c2cc(Cl)ccc2C)CC1
InChIKey: BCVQJQQTPWRCME-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 376.94, ALogP 3.66, HBA 6, HBD 0, PSA 50.08, QED 0.81
Compound (SMILES): CC1=C(C#N)c2nc(N)c(C#N)c(C)c2/C1=C\c1ccc(C)cc1
InChIKey: MBYDLAPKIMBAJI-NVNXTCNLSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 312.38, ALogP 4, HBA 4, HBD 1, PSA 86.49, QED 0.86
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccc(Cl)cc2Cl)NC(=O)N1CCCCCC(=O)O
InChIKey: CJIIGLXHMDIYIQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 505.4, ALogP 5.72, HBA 4, HBD 2, PSA 95.94, QED 0.32
Compound (SMILES): COc1ccc(C2C=C(c3cccs3)Nc3nc(CCCO)nn32)cc1
InChIKey: YPLPGSZVPMGWIP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 368.46, ALogP 3.33, HBA 7, HBD 2, PSA 72.2, QED 0.7
Compound (SMILES): O=C1c2ccccc2C(=O)C12OC2c1cccc2ccccc12
InChIKey: HQOXAKDEPRGBGD-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 300.31, ALogP 3.73, HBA 3, HBD 0, PSA 46.67, QED 0.51
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCc4ccccn4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: CZNPHHJXTMHBIH-TZHCILSOSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 632.76, ALogP 4.94, HBA 7, HBD 0, PSA 93.97, QED 0.24
Compound (SMILES): O=C(/C=C/c1cccc(F)c1)N1CCc2ccccc21
InChIKey: JPEUGQIVTFFHNF-CMDGGOBGSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 267.3, ALogP 3.43, HBA 1, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CCOC(=O)C1Cn2c(nc3c(c2=O)C(C)(CC)Cc2ccccc2-3)S1
InChIKey: WCHYMZBLYFSEHW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 370.47, ALogP 3.17, HBA 6, HBD 0, PSA 61.19, QED 0.61
Compound (SMILES): COc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2
InChIKey: SPXSPOSYQMJSMI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 295.45, ALogP 4.88, HBA 5, HBD 1, PSA 21.26, QED 0.6
Compound (SMILES): O=C(OCc1nc2ccccc2[nH]1)C12CC3CC(CC(C3)C1)C2
InChIKey: GUVZHLGZXUAVJF-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 310.4, ALogP 3.82, HBA 3, HBD 1, PSA 54.98, QED 0.88
Compound (SMILES): COc1cccc(Nc2nc3ccc(OC)cc3s2)c1
InChIKey: RSXZMIYAUIITMF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 286.36, ALogP 4.06, HBA 5, HBD 1, PSA 43.38, QED 0.79
Compound (SMILES): O=C(CSc1ccc2nnc(-c3cccnc3)n2n1)N1CCOCC1
InChIKey: GWCQIHVMZSGCGM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.41, ALogP 1.14, HBA 8, HBD 0, PSA 85.51, QED 0.65
Compound (SMILES): O=C(Cc1cccs1)N1CCC(c2nc(O)c3nnn(Cc4ccccc4Cl)c3n2)CC1
InChIKey: MNRIXBGUJBMPDM-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 468.97, ALogP 3.64, HBA 8, HBD 1, PSA 97.03, QED 0.48
Compound (SMILES): CCc1ccc(S(=O)(=O)Nc2ccc(-c3nc4cccnc4s3)cc2)s1
InChIKey: VQZRFCWLDLNJNL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 401.54, ALogP 4.78, HBA 6, HBD 1, PSA 71.95, QED 0.52
Compound (SMILES): CCOc1ccc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2c1
InChIKey: LPLJTWXUSGRTJG-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 357.44, ALogP 2.46, HBA 6, HBD 0, PSA 75.45, QED 0.77
Compound (SMILES): COc1ccc(NC(=S)NC(=O)c2ccc(Br)o2)cc1
InChIKey: NXKFJHAFOJGJLQ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 355.21, ALogP 3.18, HBA 4, HBD 2, PSA 63.5, QED 0.83
Compound (SMILES): Nc1c(C(=O)NCc2ccccc2)c2nc3ccccc3nc2n1CCCN1CCOCC1
InChIKey: FWEXZWAZXGJXDP-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 444.54, ALogP 2.82, HBA 7, HBD 2, PSA 98.3, QED 0.45
Compound (SMILES): S=C(Nc1cccc(Cl)c1)Nc1ccccc1Oc1ccccc1
InChIKey: SPDVYPXXDOLSOS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 354.86, ALogP 5.94, HBA 2, HBD 2, PSA 33.29, QED 0.57