lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCC#CC1C=CC(OC(C)=O)C(COC(C)=O)O1
InChIKey: NIKAMBWYHURJTP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 322.4, ALogP 2.78, HBA 5, HBD 0, PSA 61.83, QED 0.31
Compound (SMILES): C[C@@H](C(=O)NCCF)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: LEJDQLMEJBEQHE-ONOGEGBSSA-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 412.51, ALogP 4.4, HBA 3, HBD 2, PSA 67.43, QED 0.64
Compound (SMILES): O=C(Nc1nnc(S(=O)(=O)N2CCOCC2)s1)c1cccc(F)c1
InChIKey: DGAZTAVQFAALLG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 372.4, ALogP 0.95, HBA 7, HBD 1, PSA 101.49, QED 0.8
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3ccccc3)nc3cnc(N4CCN(C)CC4)nc32)c1
InChIKey: PRDFGMJLAZWUGM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 442.52, ALogP 2.66, HBA 8, HBD 0, PSA 76.38, QED 0.47
Compound (SMILES): Cc1cnc(CNc2ccnc(-c3ccc(N(C)C)cc3)n2)cn1
InChIKey: PHCZIRICNOBDLD-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 320.4, ALogP 2.92, HBA 6, HBD 1, PSA 66.83, QED 0.78
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(CCSCCO)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: UOESPDBFJAVUEY-RQFJBILSSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 593.72, ALogP 3.62, HBA 7, HBD 1, PSA 92.08, QED 0.29
Compound (SMILES): COc1ccc(NC(=O)c2c(NCc3ccc(C)o3)sc3c2CCC(C)C3)c(OC)c1
InChIKey: KBLIPTCCPDKSAU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 440.57, ALogP 5.66, HBA 6, HBD 2, PSA 72.73, QED 0.5
Compound (SMILES): Cn1c(CN2CCCCC2)nc2cc(NC(=O)c3cccc(Br)c3)ccc21
InChIKey: WJUUHRHDGJFIEO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 427.35, ALogP 4.57, HBA 4, HBD 1, PSA 50.16, QED 0.66
Compound (SMILES): N[C@H]1C[C@H]1c1ccccc1
InChIKey: AELCINSCMGFISI-IUCAKERBSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 133.19, ALogP 1.5, HBA 1, HBD 1, PSA 26.02, QED 0.62
Compound (SMILES): CCCNC(=O)OC[C@@H]1O[C@H](CCO/N=C\c2ccc(C(=O)N3[C@H](c4ccc(C)cc4)[C@@H](C)CC[C@H]3C(=O)OC)cc2)C=C[C@@H]1Oc1ccc(OC)cc1
InChIKey: QVTOMRNVXJVGEK-FACXMYINSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 741.88, ALogP 6.81, HBA 10, HBD 1, PSA 134.22, QED 0.06
Compound (SMILES): N#Cc1ccc(-c2cccnc2)nc1SCC(=O)Nc1sc2c(c1C#N)CCC2
InChIKey: LWMHBSBGDXNSQU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Selective Agonists of the KOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786, AID2284, AID2285, AID2343, AID2344, AID2348, AID2352, AID2356, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID488822, AID488842, AID488935]
Measurement: EC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 417.52, ALogP 4.17, HBA 7, HBD 1, PSA 102.46, QED 0.63
Compound (SMILES): C=CC1=C(C)C2=N/C1=C\C1=[N+]3[Zn-2][N+]4=C(/C=C5\N=C(/C=C\3C(CCC(=O)O)=C1C)C(CCC(=O)O)=C5C)C(C)=C(C=C)/C4=C/2
InChIKey: XMMLUAGXJHFWAR-RGGAHWMASA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 626.04
Compound (SMILES): CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@@H]2[C@@H]3[C@H]([C@@H](O)C[C@@]21C)[C@]1(C)C=CC(=O)C=C1C[C@@H]3Cl
InChIKey: DJHCCTTVDRAMEH-UTSYAYACSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 521.05, ALogP 3.94, HBA 7, HBD 1, PSA 106.97, QED 0.42
Compound (SMILES): CC1=C(/C=C/C(=C/C=C/C(C)=C/C(=O)O)c2ccc(C)cc2)C(C)(C)CCC1
InChIKey: RQANARBNMTXCDM-DKOHIBGUSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Activity at RARbeta (unknown origin)
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 376.54, ALogP 7.05, HBA 1, HBD 1, PSA 37.3, QED 0.43
Compound (SMILES): Cc1cccc(CNc2nc(-c3cccc(NS(C)(=O)=O)c3)nc3ccccc23)c1
InChIKey: IRXUERLBHIFREV-UHFFFAOYSA-N
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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 418.52, ALogP 4.59, HBA 5, HBD 2, PSA 83.98, QED 0.48
Compound (SMILES): O=C(Nc1cccc(-c2nc3ncccc3o2)c1)c1ccc(-c2cccc(Cl)c2Cl)o1
InChIKey: NPLGOFQKPJSTGJ-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 p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 450.28, ALogP 6.71, HBA 5, HBD 1, PSA 81.16, QED 0.33
Compound (SMILES): COc1cccc(-c2csc3nnc(SCC(=O)c4ccc(NC(C)=O)cc4)n23)c1
InChIKey: BVCIFDQVYLSSQK-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 438.53, ALogP 4.4, HBA 8, HBD 1, PSA 85.59, QED 0.34
Compound (SMILES): COCCNc1nc(C)nc2c1nc(-c1ccccc1)n2C1CCN(Cc2ccccc2)C1
InChIKey: LNTNRHUSWAHDTG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 442.57, ALogP 4.31, HBA 7, HBD 1, PSA 68.1, QED 0.41
Compound (SMILES): Cc1occc1CNc1ncnc2ccc(-c3ccc4c(c3)OCO4)cc12
InChIKey: ONVZMCUWBPPGDN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of Dyrk1B kinase using ATP as substrate by 33P radiolabeled kinase assay
Measurement: IC50 = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 359.39, ALogP 4.54, HBA 6, HBD 1, PSA 69.41, QED 0.58
Compound (SMILES): N#CCCn1c(=O)c(-c2cccs2)nc2cnc(Nc3ccccc3)nc21
InChIKey: YRCOSBMXMACOQI-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 374.43, ALogP 3.57, HBA 8, HBD 1, PSA 96.49, QED 0.57
Compound (SMILES): COc1ccc(NC(=O)N2CCCC3(CCN(S(=O)(=O)c4ccccc4)CC3)C2)cc1
InChIKey: SIVNUUNOTWPMNY-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 443.57, ALogP 3.79, HBA 4, HBD 1, PSA 78.95, QED 0.78
Compound (SMILES): O=C(c1cccc(F)c1)N1CCC[C@@]2(CCN(c3ccccc3)C2)C1
InChIKey: NMZLQFGKAZBGQT-NRFANRHFSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 338.43, ALogP 3.96, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): COc1ccccc1-c1nccc(NCc2ccccc2)n1
InChIKey: XAWWXMQSQCFGNM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 291.35, ALogP 3.76, HBA 4, HBD 1, PSA 47.04, QED 0.78
Compound (SMILES): CC(C)[C@@]1(NC(=O)[C@@H]2C[C@H]3c4cccc5[nH]cc(c45)C[C@@H]3N(C)C2)O[C@@]2(O)[C@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O.CS(=O)(=O)O
InChIKey: SPXACGZWWVIDGR-RDRKLIOFSA-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 611.74, ALogP 2.72, HBA 6, HBD 3, PSA 118.21, QED 0.41
Compound (SMILES): O=C(Nc1ccccc1)N1CCCC2(CCN(C(=O)c3cccc(F)c3)CC2)C1
InChIKey: RHGFJUMPBFKMEF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 395.48, ALogP 4.38, HBA 2, HBD 1, PSA 52.65, QED 0.82
Compound (SMILES): CC(C)(C)CC(C)(C)c1ccc(O)c(Cc2ccc(Cl)cc2Cl)c1
InChIKey: HQVZOORKDNCGCK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 = 29679.7 nM (pChEMBL 4.53000020980835)
Descriptors: MW 365.34, ALogP 7, HBA 1, HBD 1, PSA 20.23, QED 0.62
Compound (SMILES): Cc1ccsc1CN(C)c1ncnc2ccc(-c3ccc(CO)o3)cc12
InChIKey: HWDFAHKJNADKKP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A - CLK1 Selectivity Assay Measured in Biochemical System Using Plate Reader - 2124-05_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 365.46, ALogP 4.39, HBA 6, HBD 1, PSA 62.39, QED 0.57
Compound (SMILES): COc1ccc2c(c1)-c1nc(NC(=O)c3ccc(Cl)cc3)sc1CC2
InChIKey: MJNPLQJFUDZGCM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 370.86, ALogP 4.82, HBA 4, HBD 1, PSA 51.22, QED 0.72
Compound (SMILES): Cc1ccc(CNC(=O)[C@H]2C[C@@H]2[C@H](NP(=O)(c2ccccc2)c2ccccc2)c2ccccc2)c(F)c1F
InChIKey: GSKKXEPHEYRBIZ-FEVNIDIWSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 530.56, ALogP 5.79, HBA 2, HBD 2, PSA 58.2, QED 0.27
Compound (SMILES): O=C(Oc1ccccc1)N1CCC2(CC1)CCN(c1cccc(-c3ccccc3)c1)CC2
InChIKey: HPMWTFVYNVHVPH-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 426.56, ALogP 6.24, HBA 3, HBD 0, PSA 32.78, QED 0.5
Compound (SMILES): Cc1cc(C)c(OCC(=O)N(Cc2ccc(N(C)C)cc2)Cc2ccco2)c(C)c1
InChIKey: JKUAYJSYPMLKMU-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 406.53, ALogP 4.88, HBA 4, HBD 0, PSA 45.92, QED 0.53
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3cccs3)nc3cnc(Nc4cccc(OC)c4)nc32)c1
InChIKey: ZBJBTPRLYOBPFR-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 471.54, ALogP 4.72, HBA 9, HBD 1, PSA 91.16, QED 0.37
Compound (SMILES): Nc1ccc(/N=N\c2ccc(-c3ccc(O)cc3)cc2)c2ccc(S(=O)(=O)O)cc12
InChIKey: TZXHCHLXKLYXEN-IZHYLOQSSA-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 419.46, ALogP 5.46, HBA 6, HBD 3, PSA 125.34, QED 0.23
Compound (SMILES): COc1ccccc1NC(=O)c1ncn(-c2ccccc2)n1
InChIKey: PUZNHODROJMGJF-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 p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 294.31, ALogP 2.53, HBA 5, HBD 1, PSA 69.04, QED 0.8
Compound (SMILES): O=c1c(-c2ccc(F)cc2)nc2cnc(N3CCOCC3)nc2n1C[C@H]1CCCO1
InChIKey: VLGZIOCSTOWUFA-MRXNPFEDSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 411.44, ALogP 2.01, HBA 8, HBD 0, PSA 82.37, QED 0.65
Compound (SMILES): Cc1noc(C)c1C(=O)N1CCC2(CCCN(CC(C)C)C2)CC1
InChIKey: AIYGXVAILPSINZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 333.48, ALogP 3.27, HBA 4, HBD 0, PSA 49.58, QED 0.85
Compound (SMILES): COc1ccccc1-c1ccc2ncnc(N3CCN(C)CC3)c2c1
InChIKey: JSVQQJGSUDYBKB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 334.42, ALogP 3.06, HBA 5, HBD 0, PSA 41.49, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(/N=N\c2cnc(O)c(O)c2)cc1
InChIKey: YAEIFDMGOZPQFZ-PFONDFGASA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 294.29, ALogP 1.56, HBA 7, HBD 3, PSA 138.23, QED 0.74
Compound (SMILES): Cc1cnc(CNc2ncncc2-c2ccccc2C#N)cn1
InChIKey: YIFJQOSOEFTEHM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 302.34, ALogP 2.73, HBA 6, HBD 1, PSA 87.38, QED 0.8
Compound (SMILES): O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CCN(Cc3nccs3)CC2)CC1
InChIKey: WDEARNCJTGTTCC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 491.5, ALogP 5.7, HBA 4, HBD 0, PSA 36.44, QED 0.52
Compound (SMILES): CCN1CCN(c2nc3ccccc3nc2C(C#N)C(=O)OC2CCCCC2)CC1
InChIKey: KKTOITAISCXMHG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 407.52, ALogP 3.25, HBA 7, HBD 0, PSA 82.35, QED 0.7
Compound (SMILES): OC[C@@H]1O[C@@H](n2cnc3cncnc32)[C@@H](O)[C@H]1O
InChIKey: MRWXACSTFXYYMV-AZQAYCESSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 252.23, ALogP -1.56, HBA 8, HBD 3, PSA 113.52, QED 0.59
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C.[Cl-]
InChIKey: YSVYWVPJJXVIFM-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 26854.5 nM (pChEMBL 4.570000171661377)
Descriptors: MW 428.68, ALogP 6.34, HBA 3, HBD 1, PSA 63.6, QED 0.13
Compound (SMILES): CCOC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c4c(c3c2)CCCCC4)cc1
InChIKey: LHOUIHSOKXTJSF-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 412.51, ALogP 4.41, HBA 4, HBD 2, PSA 88.26, QED 0.48
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3ccccc3)nc3cnc(OC)nc32)c1
InChIKey: GRSZGKWAPTURHP-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 374.4, ALogP 2.92, HBA 7, HBD 0, PSA 79.13, QED 0.53
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1Br
InChIKey: WDMTWRZJSHNIQL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 378.22, ALogP 3.87, HBA 4, HBD 1, PSA 56.79, QED 0.88
Compound (SMILES): COCCNc1ncnc2ccc(-c3ccc(C(=O)N(C)C)cc3)cc12
InChIKey: GPHBIBXNEXKFJL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 350.42, ALogP 3.06, HBA 5, HBD 1, PSA 67.35, QED 0.69
Compound (SMILES): Cc1cc(C)cc(C(=O)Nc2ccc(-c3nc4ncccc4o3)cc2)c1
InChIKey: CXMKVWAMUVNLAZ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 343.39, ALogP 4.76, HBA 4, HBD 1, PSA 68.02, QED 0.58
Compound (SMILES): COc1ccccc1CNc1cc(-c2ccccc2C(F)(F)F)ncn1
InChIKey: SYHGSAMYWDHRJC-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 359.35, ALogP 4.78, HBA 4, HBD 1, PSA 47.04, QED 0.71
Compound (SMILES): COC1=CC23CCCN2CCc2cc4c(cc2C3C1O)OCO4
InChIKey: YMNCVRSYJBNGLD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 315.37, ALogP 1.79, HBA 5, HBD 1, PSA 51.16, QED 0.86
Compound (SMILES): Cc1cc(OCC(=O)Nc2cc(-c3nc4ccccc4[nH]3)ccc2C)ccc1Cl
InChIKey: PWNUZYDIUJUJMW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 405.89, ALogP 5.52, HBA 3, HBD 2, PSA 67.01, QED 0.46
Compound (SMILES): COCCN(CCOC)c1nc(C)nc2c1nc(-c1ccccc1)n2CCN1CCOCC1
InChIKey: UJJPOFOETYBJGU-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 454.58, ALogP 2.23, HBA 9, HBD 0, PSA 77.77, QED 0.44
Compound (SMILES): CC1=NN(C(=O)c2ccncc2)C(=O)[C@@H]1/N=N\c1ccc2ccccc2c1
InChIKey: CGZXHGCNAPWCCI-LINNUKDLSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 357.37, ALogP 3.75, HBA 6, HBD 0, PSA 87.35, QED 0.53
Compound (SMILES): CCc1ccc(NC(=O)c2cnn(-c3ccccc3)c2-n2cccc2)cc1
InChIKey: SKZPFLVVMCVGJT-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 p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 356.43, ALogP 4.48, HBA 4, HBD 1, PSA 51.85, QED 0.57
Compound (SMILES): Brc1ccc(-c2csc(N3CCOCC3)n2)cc1
InChIKey: ZMYGKCYCJZPXRE-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67537 nM (pChEMBL 4.170000076293945)
Descriptors: MW 325.23, ALogP 3.41, HBA 4, HBD 0, PSA 25.36, QED 0.85
Compound (SMILES): CCOC(=O)C1CCN(C(c2cccnc2)c2c(NC(=O)c3ccco3)sc(C)c2C)CC1
InChIKey: FYETUTFFCYTDPF-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 467.59, ALogP 4.97, HBA 7, HBD 1, PSA 84.67, QED 0.49
Compound (SMILES): CCOc1cccc(C2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2Cc2ccco2)c1
InChIKey: UUAQZTPYRRDRNU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 429.48, ALogP 4.83, HBA 5, HBD 2, PSA 91.59, QED 0.46
Compound (SMILES): CC1CCN(CC(=O)Nc2ccc(N3CCCCCC3)cc2)CC1.O=C(O)C(=O)O
InChIKey: TWKODCKFYOIXIJ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 329.49, ALogP 3.74, HBA 3, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): c1cn2cc(-c3ccc4c(c3)OCO4)nc2s1
InChIKey: HYXXORLKYUZUGN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 244.28, ALogP 2.79, HBA 5, HBD 0, PSA 35.76, QED 0.66
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)oc1ccccc12)N1CCCC1
InChIKey: IOPHCPKXSULGSG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 316.38, ALogP 3.34, HBA 3, HBD 1, PSA 62.55, QED 0.81
Compound (SMILES): Cc1ccc(C(=O)NNc2cc(N3CCCC3)nc(N3CCCC3)n2)cc1
InChIKey: AVHYTXJNAXLTFO-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 Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 366.47, ALogP 2.74, HBA 6, HBD 2, PSA 73.39, QED 0.79
Compound (SMILES): COc1ccc(CCn2c(O)cc3nn(-c4nc5ccccc5s4)c(=O)c-3c2C)cc1
InChIKey: LZLDVYGFNOXIJV-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 432.51, ALogP 4.01, HBA 8, HBD 1, PSA 82.17, QED 0.45
Compound (SMILES): Cc1cc2nc(-c3ccc(SCc4ccc(C#N)cc4)nc3)[nH]c2cc1C
InChIKey: YANBHHBLZHYGLA-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 370.48, ALogP 5.41, HBA 4, HBD 1, PSA 65.36, QED 0.49
Compound (SMILES): CC(C)=CCCC1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)OC12C(=CC4CC1C(C)(C)OC2(C/C=C(/C)C(=O)O)C4=O)C3=O
InChIKey: GEZHEQNLKAOMCA-XKZIYDEJSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 628.76, ALogP 7.24, HBA 7, HBD 2, PSA 119.36, QED 0.23
Compound (SMILES): Cc1cccc(-c2cc3nc(-c4ccccc4)cc(N4CCC5(CC4)OCCO5)n3n2)c1
InChIKey: UGVJHWHYSYFWHY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 426.52, ALogP 4.72, HBA 6, HBD 0, PSA 51.89, QED 0.47
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1C(c1ccco1)C(C#N)=C(N)O2
InChIKey: XHMCPIHBFUJMPR-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 318.34, ALogP 2.99, HBA 6, HBD 1, PSA 90, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)N2CCc3ccccc32)cc1
InChIKey: NXEXJDFVTZWVIM-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 268.32, ALogP 3.29, HBA 2, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1csc(-c2ccccc2)n1
InChIKey: KLGVIRZZGLETAQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 314.8, ALogP 4.72, HBA 3, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): Cc1cc(Cl)ccc1OC(C)C(=O)Nc1ccccc1N1CCOCC1
InChIKey: QSYJBBIVXVGYMR-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 374.87, ALogP 3.89, HBA 4, HBD 1, PSA 50.8, QED 0.86
Compound (SMILES): Cc1ccc(CS(=O)(=O)c2ncc(Cl)c(C(=O)Nc3nc4ccc(C)cc4s3)n2)cc1
InChIKey: VGZUWSWGLCEKEM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 472.98, ALogP 4.58, HBA 7, HBD 1, PSA 101.91, QED 0.43
Compound (SMILES): COCCn1c(=O)c(CCc2ccccc2)nc2cnc(Oc3cccc(Cl)c3)nc21
InChIKey: COPIIRNBAOCVFX-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 436.9, ALogP 4.06, HBA 7, HBD 0, PSA 79.13, QED 0.41
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)Oc1cccc2cccnc12
InChIKey: HNMCTUIJSYDMCK-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 364.79, ALogP 5.07, HBA 5, HBD 0, PSA 65.22, QED 0.37
Compound (SMILES): O=C(CSc1nnc(-c2ccc3c(c2)OCCO3)o1)N1CCCC1
InChIKey: LTDFFZJYPHUKHA-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 347.4, ALogP 2.22, HBA 7, HBD 0, PSA 77.69, QED 0.78
Compound (SMILES): C[C@@H]1O[C@H](O[C@@H]2[C@H](C)O[C@H](O[C@@H]3[C@H](C)O[C@H](O[C@H]4CC[C@]5(C)[C@@H](CC[C@@H]6[C@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)C[C@@H]3O)C[C@@H]2O)C[C@H](O)[C@@H]1O
InChIKey: LTMHDMANZUZIPE-AZMGZLNNSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 780.95, ALogP 2.22, HBA 14, HBD 6, PSA 203.06, QED 0.16
Compound (SMILES): Cc1ccc(-c2cc(-c3nnc(SCC(=O)N(C)CCC#N)n3N)c3ccccc3n2)cc1
InChIKey: XDOIQISZPBNZDT-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 457.56, ALogP 3.65, HBA 8, HBD 1, PSA 113.72, QED 0.33
Compound (SMILES): CCOC(=O)CSc1nc(C2CC2)cc(-c2ccc(Cl)cc2)c1C#N
InChIKey: FQRACDDXLLPKFD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 372.88, ALogP 4.81, HBA 5, HBD 0, PSA 62.98, QED 0.54
Compound (SMILES): CC1(C)Cc2ccccc2-c2nnc(SCC(=O)Nc3nc4ccccc4s3)n21
InChIKey: DHRGRPNBXWXVTD-UHFFFAOYSA-N
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. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 421.55, ALogP 4.58, HBA 7, HBD 1, PSA 72.7, QED 0.49
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)C2CC(=O)N(Cc3ccccc3)C2)c1C
InChIKey: BBKDUOXVWXVELB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 426.47, ALogP 2.58, HBA 6, HBD 1, PSA 105.77, QED 0.51
Compound (SMILES): COCCN(CC(=O)NC1CCCCC1)C(=O)/C=C/C(=O)c1ccc(OC)cc1O
InChIKey: AGSSSXPKNBFAAT-ZHACJKMWSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of nucleotide-binding oligomerization domain containing 2 (NOD2) and receptor-interacting serine-threonine kinase 2 (RIPK2): Fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) 
Measurement: IC50  17821 nM (pChEMBL 4.749000072479248)
Descriptors: MW 418.49, ALogP 2.06, HBA 6, HBD 2, PSA 105.17, QED 0.45
Compound (SMILES): O=C(CCc1ccccc1)NNc1cc(N2CCCCC2)nc(N2CCCCC2)n1
InChIKey: JZRIETCEGKDUCH-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 408.55, ALogP 3.53, HBA 6, HBD 2, PSA 73.39, QED 0.68
Compound (SMILES): Nc1ncnc(Sc2ncccn2)c1[N+](=O)[O-]
InChIKey: KWBSPFVDEQNNLW-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 250.24, ALogP 0.91, HBA 8, HBD 1, PSA 120.72, QED 0.37
Compound (SMILES): CCOc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)CC)cc1
InChIKey: PPZGNWWWZZQUBL-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 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 352.39, ALogP 4.43, HBA 4, HBD 2, PSA 80.57, QED 0.69
Compound (SMILES): CCOc1cccc(=O)c2c(C)n(-c3ccc(C(=O)O)cc3)c(C)c12
InChIKey: CRUYZMAOBHSDEY-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 29611 nM (pChEMBL 4.53000020980835)
Descriptors: MW 337.38, ALogP 3.7, HBA 4, HBD 1, PSA 68.53, QED 0.79
Compound (SMILES): COc1ccc(/C=C\C(=O)CC(O)(c2ccccc2)C(F)(F)F)cc1
InChIKey: MOJZHZLCHIGRNF-YFHOEESVSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 350.34, ALogP 4.12, HBA 3, HBD 1, PSA 46.53, QED 0.8
Compound (SMILES): COc1cc(CN2CCN(c3cccc(C)c3C)CC2)cc(Br)c1O
InChIKey: QANPJOOBDBRKDL-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 405.34, ALogP 4.1, HBA 4, HBD 1, PSA 35.94, QED 0.83
Compound (SMILES): CCOC(=O)Cc1csc(NS(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3CC)n1
InChIKey: CTOPNOXKOUGUNE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 445.52, ALogP 3.18, HBA 7, HBD 1, PSA 105.67, QED 0.56
Compound (SMILES): Cc1ccc(Nc2nc(COC(=O)COc3ccc(C=O)cc3)cs2)cc1
InChIKey: XPDAVXLVGXYYMR-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 382.44, ALogP 4.13, HBA 7, HBD 1, PSA 77.52, QED 0.47
Compound (SMILES): COc1ccc([C@@H]2[C@H]3CN(C(C)=O)CC=C3C(C#N)=C(N)C2(C#N)C#N)c2ccccc12
InChIKey: JKQGNOSEFIWBII-JTHBVZDNSA-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 423.48, ALogP 3.12, HBA 6, HBD 1, PSA 126.93, QED 0.79
Compound (SMILES): Clc1ccc(CSc2ncn(-c3ccccc3)n2)cc1
InChIKey: OILZYNLAPXZVGP-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 301.8, ALogP 4.21, HBA 4, HBD 0, PSA 30.71, QED 0.68
Compound (SMILES): COC(=O)c1n[nH]c(NC(=O)c2ccccc2)n1
InChIKey: AHBGDSREPWVVFA-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 246.23, ALogP 0.84, HBA 5, HBD 2, PSA 96.97, QED 0.78