lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2oc(NC(=O)CSc3nc[nH]n3)c(C#N)c2-c2ccc(OC)cc2)cc1
InChIKey: XKKABNVXLIYBMP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 461.5, ALogP 4.35, HBA 8, HBD 2, PSA 126.06, QED 0.37
Compound (SMILES): Cc1ccc(NC(S)=NCC23C=CC(O2)C2C(=O)N(c4ccc(C)cc4)C(=O)C23)cc1
InChIKey: UAKHLGWRPMSYGS-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 4598 nM (pChEMBL 5.340000152587891)
Descriptors: MW 433.53, ALogP 3.51, HBA 4, HBD 2, PSA 71, QED 0.25
Compound (SMILES): CCOC(=O)c1cc(CC)sc1N1C(=O)CC(Sc2ccccc2C(=O)O)C1=O
InChIKey: CRRJBMRWQSJCDD-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 433.51, ALogP 3.61, HBA 7, HBD 1, PSA 100.98, QED 0.53
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1NC(=O)CSc1ccc(C)cc1
InChIKey: LUGXRZOUOFGUPT-UHFFFAOYSA-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 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 375.45, ALogP 3.53, HBA 6, HBD 1, PSA 73.86, QED 0.59
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIKey: GXFSGKQBMVFDCW-VZUCSPMQSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 401.48, ALogP 3.56, HBA 5, HBD 2, PSA 94.91, QED 0.45
Compound (SMILES): Nc1[nH]nc(-c2ccc(Br)cc2)c1Cl
InChIKey: WQZYELBBEZIEDT-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 272.53, ALogP 3.07, HBA 2, HBD 2, PSA 54.7, QED 0.84
Compound (SMILES): O=C(NNC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccccc12)Nc1ccccc1
InChIKey: ZRIKFWHKQUHDRF-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 451.31, ALogP 5.68, HBA 3, HBD 3, PSA 83.12, QED 0.35
Compound (SMILES): Cc1c(Cl)cccc1NC(CC(=O)c1ccccc1)C(=O)O
InChIKey: FFZQJBQRNBTWNA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 317.77, ALogP 3.79, HBA 3, HBD 2, PSA 66.4, QED 0.8
Compound (SMILES): COc1ccccc1NC(=O)N1CCc2[nH]c3ccc(F)cc3c2C1
InChIKey: IXHLZJOJNCBTRA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 339.37, ALogP 3.91, HBA 2, HBD 2, PSA 57.36, QED 0.74
Compound (SMILES): CC1(C)CC2=Nc3nc(S)nc(O)c3C(c3ccccc3)C2=C(O)C1
InChIKey: JKEIZUIFYTZPDD-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 = 4456.3 nM (pChEMBL 5.349999904632568)
Descriptors: MW 353.45, ALogP 4.32, HBA 6, HBD 3, PSA 78.6, QED 0.53
Compound (SMILES): CCc1ccc(OCC(=O)NC(N=C(S)Nc2ccc(C)cc2C)C(Cl)(Cl)Cl)cc1
InChIKey: GQWBXOYZCDSIJC-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 488.87, ALogP 5.46, HBA 3, HBD 3, PSA 62.72, QED 0.21
Compound (SMILES): S=C(NCCSCc1ccc(Cl)cc1)Nc1ccccc1
InChIKey: WANGGFFCJVYDSE-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Counterscreen Fluorescent Polarization-based biochemical high throughput orthogonal dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  8521 nM (pChEMBL 5.070000171661377)
Descriptors: MW 336.91, ALogP 4.56, HBA 2, HBD 2, PSA 24.06, QED 0.6
Compound (SMILES): CC(C)(C)NC(=O)CSc1nc2ccc(NC(=O)CSc3nnc(N)s3)cc2s1
InChIKey: RNMTZOPYJUPALP-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3G DNA Deaminase via a fluorescence-based single-stranded DNA deaminase assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 468.66, ALogP 3.47, HBA 10, HBD 3, PSA 122.89, QED 0.45
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccc(-c3nnc(-c4ccco4)o3)cc2)cc1
InChIKey: RKZIMYYFNIGUHQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 375.38, ALogP 4.32, HBA 6, HBD 1, PSA 90.39, QED 0.54
Compound (SMILES): c1ccc(Nc2nc(CSc3nc[nH]n3)cs2)cc1
InChIKey: WLZCMHNSPJKOQN-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of APMA-activated recombinant human MMP-3 using Cy3-PLGLK(Cy5Q)AR-NH2 peptide as substrate measured after 40 mins by spectrofluorimetric method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.39, ALogP 3.3, HBA 6, HBD 2, PSA 66.49, QED 0.71
Compound (SMILES): O=C1c2ccccc2NC(c2ccc(-c3cccc([N+](=O)[O-])c3)o2)N1O
InChIKey: QXURFQSYEYFVLP-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 351.32, ALogP 3.81, HBA 6, HBD 2, PSA 108.85, QED 0.42
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)c1ccc(NC2=NCCCS2)cc1
InChIKey: XSQFTNDEPKEMJK-NYYWCZLTSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 9410 nM (pChEMBL 5.03000020980835)
Descriptors: MW 401.33, ALogP 5.25, HBA 4, HBD 1, PSA 41.46, QED 0.56
Compound (SMILES): Cc1nc2cnc(N3CCN(C)CC3)nc2n(C[C@H]2CCCO2)c1=O
InChIKey: JLHLVFFXNMQLMS-CYBMUJFWSA-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 344.42, ALogP 0.43, HBA 8, HBD 0, PSA 76.38, QED 0.8
Compound (SMILES): CSc1ccc(C=NNc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])cc1
InChIKey: MYWXTSYJNKOSOK-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50  3230 nM (pChEMBL 5.491000175476074)
Descriptors: MW 486.53, ALogP 4.26, HBA 8, HBD 3, PSA 151, QED 0.18
Compound (SMILES): FC(F)(F)c1ccccc1-c1nccc(NCc2cccs2)n1
InChIKey: YHBFZFJWGQUQDJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 335.35, ALogP 4.84, HBA 4, HBD 1, PSA 37.81, QED 0.74
Compound (SMILES): FC(F)(F)c1cc(NC(=S)N2c3ccccc3-n3cccc3[C@H]2c2cccnc2)cc(C(F)(F)F)c1
InChIKey: PAZLDCLXTQATBO-JOCHJYFZSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 518.49, ALogP 7.22, HBA 3, HBD 1, PSA 33.09, QED 0.22
Compound (SMILES): CCNc1ncc2ncc(=O)n(Cc3ccc(F)cc3)c2n1
InChIKey: BCRGFNXWGRNAOP-UHFFFAOYSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 299.31, ALogP 1.81, HBA 6, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): CCNc1ncc2nc(-c3ccc(OC)cc3)c(=O)n(C)c2n1
InChIKey: LOPSGWQHBGWZFR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 311.35, ALogP 1.83, HBA 7, HBD 1, PSA 81.93, QED 0.79
Compound (SMILES): CC(C)C[C@H]1C(=O)N2CCC[C@@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
InChIKey: OZVBMTJYIDMWIL-QVKVAGHXSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 654.61, ALogP 3.19, HBA 6, HBD 3, PSA 118.21, QED 0.46
Compound (SMILES): CN1C(=O)/C(=N\NC(N)=S)c2ccccc21
InChIKey: DLGSOJOOYHWROO-WQLSENKSSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 234.28, ALogP 0.2, HBA 3, HBD 2, PSA 70.72, QED 0.54
Compound (SMILES): COc1ccccc1[C@H]1C(c2cccc(C)c2)=NN(c2ccccc2)[C@@H]1CO
InChIKey: WLCPKXZWIYDVIY-FYYLOGMGSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 372.47, ALogP 4.37, HBA 4, HBD 1, PSA 45.06, QED 0.72
Compound (SMILES): Cc1cnc(CNc2nc(-c3ccc(N(C)C)cc3)nc3ccccc23)cn1
InChIKey: NMNAVBNHUYBLJI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 370.46, ALogP 4.07, HBA 6, HBD 1, PSA 66.83, QED 0.57
Compound (SMILES): Cc1nc(NC2CCCCC2)c2nc(-c3ccccc3)n(CCN3CCCCC3)c2n1
InChIKey: PZYRJEQRRPEISX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 418.59, ALogP 5.03, HBA 6, HBD 1, PSA 58.87, QED 0.61
Compound (SMILES): CN1CCN(c2ncc3nc(-c4ccccc4)c(=O)n(CCC#N)c3n2)CC1
InChIKey: UUOVEMJSTSPPOO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 375.44, ALogP 1.52, HBA 8, HBD 0, PSA 90.94, QED 0.68
Compound (SMILES): CN1CCN(c2ncc3nc(-c4cccc(C#N)c4)c(=O)n(Cc4ccc(F)cc4)c3n2)CC1
InChIKey: QOVNSEXMMXWUBV-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 455.5, ALogP 2.66, HBA 8, HBD 0, PSA 90.94, QED 0.47
Compound (SMILES): CNc1nc(-c2ccccc2C)nc2ccccc12
InChIKey: PWKYRNDWRLEAPH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 249.32, ALogP 3.65, HBA 3, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): Cc1ccc(CNC(=O)[C@H](C)[C@@H]2C[C@@]2(C)[C@@H](NC(=O)OCc2ccccc2)c2ccccc2)o1
InChIKey: SRNJFFZNRXKBLI-RJVBPIPUSA-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 460.57, ALogP 5.53, HBA 4, HBD 2, PSA 80.57, QED 0.44
Compound (SMILES): CN(C)c1ccc(-c2cc(NCc3ccccc3)ncn2)cc1
InChIKey: IUGVBCGIEONIOR-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 304.4, ALogP 3.82, HBA 4, HBD 1, PSA 41.05, QED 0.78
Compound (SMILES): COc1ncc2nc(CCc3ccccc3)c(=O)n(Cc3ccc(F)cc3)c2n1
InChIKey: GEPNMSLRGWQWCE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 390.42, ALogP 3.17, HBA 6, HBD 0, PSA 69.9, QED 0.51
Compound (SMILES): COCCn1c(=O)c(-c2ccc(F)cc2)nc2cnc(Oc3cccc(Cl)c3)nc21
InChIKey: HEGGDNXVIUUHEP-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 426.84, ALogP 4.08, HBA 7, HBD 0, PSA 79.13, QED 0.46
Compound (SMILES): O=c1c(O)cc(C2Oc3cc(O)cc(O)c3CC2O)cc2c(C3Oc4cc(O)cc(O)c4CC3O)cc(O)c(O)c12
InChIKey: IPMYMEWFZKHGAX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 564.5, ALogP 2.21, HBA 12, HBD 9, PSA 217.6, QED 0.16
Compound (SMILES): Cc1cccc2c3nc4ccccc4nc3n(C)c12
InChIKey: MHGOQFOGBFURFZ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50  5760 nM (pChEMBL 5.239999771118164)
Descriptors: MW 247.3, ALogP 3.58, HBA 3, HBD 0, PSA 30.71, QED 0.48
Compound (SMILES): CN(C)c1ncnc2ccc(-c3ccccc3C(F)(F)F)cc12
InChIKey: CLROMYFZXIPNAY-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 317.31, ALogP 4.38, HBA 3, HBD 0, PSA 29.02, QED 0.7
Compound (SMILES): COc1cccc(-c2nc(N(C)C)c3ccccc3n2)c1
InChIKey: PQFIRGSFSRNTLR-UHFFFAOYSA-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 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 279.34, ALogP 3.37, HBA 4, HBD 0, PSA 38.25, QED 0.74
Compound (SMILES): COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H](O)CC[C@H]12
InChIKey: CQOQDQWUFQDJMK-QGKMCXCHSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 918 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 302.41, ALogP 3.62, HBA 3, HBD 2, PSA 49.69, QED 0.83
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)c1cccs1
InChIKey: KHQKCSLSMCULSA-HWKANZROSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 258.3, ALogP 3.37, HBA 4, HBD 0, PSA 35.53, QED 0.63
Compound (SMILES): CN(C)c1ncc2nc(-c3cccs3)c(=O)n(C3CC3)c2n1
InChIKey: XYXSSTKFAOJYTM-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 313.39, ALogP 2.32, HBA 7, HBD 0, PSA 63.91, QED 0.74
Compound (SMILES): COc1ccc(CNc2nc(-c3cccc(NS(C)(=O)=O)c3)nc3ccccc23)c(OC)c1
InChIKey: KHKKOCRHGIRSQS-UHFFFAOYSA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 464.55, ALogP 4.3, HBA 7, HBD 2, PSA 102.44, QED 0.4
Compound (SMILES): O=C(c1csnn1)N1CCC[C@@]2(CCN(Cc3ccncc3)C2)C1
InChIKey: HBEIXDKTEYFLAR-KRWDZBQOSA-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 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 343.46, ALogP 2.06, HBA 6, HBD 0, PSA 62.22, QED 0.85
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ncncc3-c3ccoc3)c2c1
InChIKey: UIUWSOROOZKWMI-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 334.38, ALogP 3.88, HBA 5, HBD 2, PSA 75.97, QED 0.56
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2nccc(-n3ccnc3)n2)c1
InChIKey: UGJVRSZJQAHWPK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 315.36, ALogP 1.7, HBA 6, HBD 1, PSA 89.77, QED 0.79
Compound (SMILES): COc1cccc(Cn2c(=O)c(C)nc3cnc(Nc4ccccc4)nc32)c1
InChIKey: RWOVMTVXVROTLZ-UHFFFAOYSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 373.42, ALogP 3.3, HBA 7, HBD 1, PSA 81.93, QED 0.58
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cccs2)c(OC)c1
InChIKey: FSCVMQMQVJOKED-SOFGYWHQSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 274.34, ALogP 3.66, HBA 4, HBD 0, PSA 35.53, QED 0.62
Compound (SMILES): O=C(c1cccc(F)c1)N1CCC2(CCCN(c3ncccn3)C2)CC1
InChIKey: RVVFCROLSGQPRP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 354.43, ALogP 3.14, HBA 4, HBD 0, PSA 49.33, QED 0.83
Compound (SMILES): CC(=O)NCCNc1nc(-c2cccc(C#N)c2)nc2ccccc12
InChIKey: ZAIZUYZGIYFWIE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 331.38, ALogP 2.72, HBA 5, HBD 2, PSA 90.7, QED 0.7
Compound (SMILES): CN(C)Cc1ccccc1-c1cncnc1NCc1cccnc1
InChIKey: SHWUIOOOUJKGPN-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 319.41, ALogP 3.21, HBA 5, HBD 1, PSA 53.94, QED 0.76
Compound (SMILES): Cc1nc2cnc(N3CCNCC3)nc2n(C)c1=O
InChIKey: UNKNRYBUAQTJIA-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 260.3, ALogP -0.56, HBA 7, HBD 1, PSA 75.94, QED 0.74
Compound (SMILES): c1cncc(-c2cc(NCc3cccs3)ncn2)c1
InChIKey: RMHREVURKZOGIR-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 268.35, ALogP 3.21, HBA 5, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): C[C@@]12C(=O)OC(=O)[C@@]1(C)[C@H]1CC[C@@H]2O1
InChIKey: DHZBEENLJMYSHQ-MLTZYSBQSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 196.2, ALogP 0.64, HBA 4, HBD 0, PSA 52.6, QED 0.42
Compound (SMILES): Cn1c(=O)c(-c2cccs2)nc2cncnc21
InChIKey: XVSQXSBYADUIGQ-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 244.28, ALogP 1.45, HBA 6, HBD 0, PSA 60.67, QED 0.65
Compound (SMILES): Cc1ccc2c(c1)COc1c3ccc(C(=O)O)cc3nn1-2
InChIKey: XEFRNYRAOYPFKX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 280.28, ALogP 2.92, HBA 4, HBD 1, PSA 64.35, QED 0.74
Compound (SMILES): COc1ccccc1-c1ccc2ncnc(N3CCNCC3)c2c1
InChIKey: YHXQVQZAXCKFBX-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 320.4, ALogP 2.72, HBA 5, HBD 1, PSA 50.28, QED 0.8
Compound (SMILES): COc1ccccc1-c1cc(NCc2cnc(C)cn2)ncn1
InChIKey: SEQQEDGOHJSLJG-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-FP Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1770 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 307.36, ALogP 2.86, HBA 6, HBD 1, PSA 72.82, QED 0.78
Compound (SMILES): COC(=O)NC(/C(C(=O)OC)=C(\C)NCc1ccccc1)c1ccc2ccccc2c1
InChIKey: UANAVJPLSPIPLW-XLNRJJMWSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 418.49, ALogP 4.47, HBA 5, HBD 2, PSA 76.66, QED 0.44
Compound (SMILES): COc1ccccc1-c1ccc2ncnc(NCCN3CCOCC3)c2c1
InChIKey: BUKIMVPGUHWXQF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 364.45, ALogP 3.05, HBA 6, HBD 1, PSA 59.51, QED 0.73
Compound (SMILES): N#Cc1cccc(-c2nc3cnc(N4CCNCC4)nc3n(C3CC3)c2=O)c1
InChIKey: XWYBIEFHCISIRV-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 373.42, ALogP 1.47, HBA 8, HBD 1, PSA 99.73, QED 0.74
Compound (SMILES): COc1cccc(Nc2ncc3nc(-c4cccs4)c(=O)n(-c4ccccc4)c3n2)c1
InChIKey: WERYAVJDYPSJSO-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 427.49, ALogP 4.66, HBA 8, HBD 1, PSA 81.93, QED 0.44
Compound (SMILES): COc1ccccc1-c1nccc(Nc2ccc(F)cc2)n1
InChIKey: FTCMNUDXCSOFHG-UHFFFAOYSA-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 295.32, ALogP 4.03, HBA 4, HBD 1, PSA 47.04, QED 0.79
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N/N=C/c3c(C)nn(-c4ccccc4)c3C)[nH]n2)s1
InChIKey: HVDQUMCITXTNSA-WSDLNYQXSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) [Related pubchem assays: 1487 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 404.5, ALogP 4.01, HBA 6, HBD 2, PSA 87.96, QED 0.39
Compound (SMILES): COc1ccc(-c2[nH]c(-c3ccccc3)nc2SCC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIKey: ZARXDBTVBHUJKZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 459.53, ALogP 5.21, HBA 6, HBD 2, PSA 85.47, QED 0.37
Compound (SMILES): O=c1c(-c2ccccc2)nc2cncnc2n1Cc1ccc(F)cc1
InChIKey: CUQQCHJRTDOXFH-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 332.34, ALogP 3.04, HBA 5, HBD 0, PSA 60.67, QED 0.58
Compound (SMILES): Clc1ccccc1CNCC1CCC(CNCc2ccccc2Cl)CC1
InChIKey: RZRPZWGIOOZIBE-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 391.39, ALogP 5.68, HBA 2, HBD 2, PSA 24.06, QED 0.61
Compound (SMILES): CCOC(=O)Cn1nnnc1C(CC)N(Cc1cc2ccc(C)cc2nc1O)C1CCCC1
InChIKey: CNYFKFTZWGUOGR-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 452.56, ALogP 3.69, HBA 9, HBD 1, PSA 106.26, QED 0.49
Compound (SMILES): Cc1cc2nc(-c3ccc(NC(=O)c4cccnc4)cc3)oc2cc1C
InChIKey: RKQFLMBVHXGREM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 343.39, ALogP 4.76, HBA 4, HBD 1, PSA 68.02, QED 0.58
Compound (SMILES): Cc1cc2cc(CNS(=O)(=O)c3ccc4ccccc4c3)ccc2n1C
InChIKey: BODQLWVKWBTRKS-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 364.47, ALogP 4.12, HBA 3, HBD 1, PSA 51.1, QED 0.59
Compound (SMILES): COc1ccccc1CNC(=O)Nc1cccs1
InChIKey: NXRKSRSFODLJMS-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 262.33, ALogP 3.08, HBA 3, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): CCOC(=O)C1CCN(CC(=O)Nc2c(C(=O)OC)[nH]c3ccc(Cl)cc23)CC1
InChIKey: AKGVTMORJOAKQP-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 421.88, ALogP 2.82, HBA 6, HBD 2, PSA 100.73, QED 0.7
Compound (SMILES): COc1ccc2c(c1OC)C(=O)OC2Nc1nc(-c2cc3ccccc3oc2=O)cs1
InChIKey: AKYDQDXYQCVVJR-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 436.45, ALogP 4.21, HBA 9, HBD 1, PSA 99.89, QED 0.37
Compound (SMILES): Cc1noc(C)c1COC(=O)c1cc2c3ccccc3n(C)c2s1
InChIKey: VWKRHGLWXCBWCU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Potentiators Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 639 (Primary screen preceding this dose response confirmation assay.)]
Measurement: EC50 = 23091.6 nM (pChEMBL 4.639999866485596)
Descriptors: MW 340.4, ALogP 4.35, HBA 6, HBD 0, PSA 57.26, QED 0.52
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CCCC2)c1
InChIKey: OIQBQCZDCUOTGJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 406.51, ALogP 3.89, HBA 6, HBD 0, PSA 86.95, QED 0.65
Compound (SMILES): Cc1cccc(N2C(=O)NC(=O)/C(=C\c3ccc4c(c3)CCCN4Cc3ccccc3)C2=O)c1
InChIKey: SSMGYNZJSLEFLZ-JJIBRWJFSA-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 451.53, ALogP 4.61, HBA 4, HBD 1, PSA 69.72, QED 0.46
Compound (SMILES): Cc1ccc(NC(S)=NCC23C=CC(O2)C2C(=O)N(c4ccc(C)cc4)C(=O)C23)cc1
InChIKey: UAKHLGWRPMSYGS-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 = 8608 nM (pChEMBL 5.070000171661377)
Descriptors: MW 433.53, ALogP 3.51, HBA 4, HBD 2, PSA 71, QED 0.25
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIKey: GXFSGKQBMVFDCW-VZUCSPMQSA-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 401.48, ALogP 3.56, HBA 5, HBD 2, PSA 94.91, QED 0.45
Compound (SMILES): Nc1[nH]nc(-c2ccc(Br)cc2)c1Cl
InChIKey: WQZYELBBEZIEDT-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 272.53, ALogP 3.07, HBA 2, HBD 2, PSA 54.7, QED 0.84
Compound (SMILES): O=C(NNC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccccc12)Nc1ccccc1
InChIKey: ZRIKFWHKQUHDRF-UHFFFAOYSA-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 451.31, ALogP 5.68, HBA 3, HBD 3, PSA 83.12, QED 0.35
Compound (SMILES): Cc1c(Cl)cccc1NC(CC(=O)c1ccccc1)C(=O)O
InChIKey: FFZQJBQRNBTWNA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 317.77, ALogP 3.79, HBA 3, HBD 2, PSA 66.4, QED 0.8
Compound (SMILES): COc1ccccc1NC(=O)N1CCc2[nH]c3ccc(F)cc3c2C1
InChIKey: IXHLZJOJNCBTRA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 339.37, ALogP 3.91, HBA 2, HBD 2, PSA 57.36, QED 0.74
Compound (SMILES): CC1(C)CC2=Nc3nc(S)nc(O)c3C(c3ccccc3)C2=C(O)C1
InChIKey: JKEIZUIFYTZPDD-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 353.45, ALogP 4.32, HBA 6, HBD 3, PSA 78.6, QED 0.53
Compound (SMILES): S=C(NCCSCc1ccc(Cl)cc1)Nc1ccccc1
InChIKey: WANGGFFCJVYDSE-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Luminescence-based biochemical high throughput dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  11690 nM (pChEMBL 4.932000160217285)
Descriptors: MW 336.91, ALogP 4.56, HBA 2, HBD 2, PSA 24.06, QED 0.6
Compound (SMILES): CC(C)(C)NC(=O)CSc1nc2ccc(NC(=O)CSc3nnc(N)s3)cc2s1
InChIKey: RNMTZOPYJUPALP-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3A DNA Deaminase via a fluorescence-based single-stranded DNA deaminase assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 468.66, ALogP 3.47, HBA 10, HBD 3, PSA 122.89, QED 0.45
Compound (SMILES): c1ccc(Nc2nc(CSc3nc[nH]n3)cs2)cc1
InChIKey: WLZCMHNSPJKOQN-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of APMA-activated recombinant human MMP-7 using Cy3-PLGLK(Cy5Q)AR-NH2 peptide as substrate measured after 40 mins by spectrofluorimetric method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.39, ALogP 3.3, HBA 6, HBD 2, PSA 66.49, QED 0.71
Compound (SMILES): O=C1c2ccccc2NC(c2ccc(-c3cccc([N+](=O)[O-])c3)o2)N1O
InChIKey: QXURFQSYEYFVLP-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 = 7062.7 nM (pChEMBL 5.150000095367432)
Descriptors: MW 351.32, ALogP 3.81, HBA 6, HBD 2, PSA 108.85, QED 0.42
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)c1ccc(NC2=NCCCS2)cc1
InChIKey: XSQFTNDEPKEMJK-NYYWCZLTSA-N
Target: Heat shock protein hsp-16.2 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P06582
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits via a heat-shock counterscreen assay. (Class of assay: confirmatory) 
Measurement: IC50 > 64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 401.33, ALogP 5.25, HBA 4, HBD 1, PSA 41.46, QED 0.56
Compound (SMILES): CSc1ccc(C=NNc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])cc1
InChIKey: MYWXTSYJNKOSOK-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P61956
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a SUMO2 fluorescence resonance energy transfer selectivity assay. (Class of assay: confirmatory) 
Measurement: IC50  53100 nM (pChEMBL 4.275000095367432)
Descriptors: MW 486.53, ALogP 4.26, HBA 8, HBD 3, PSA 151, QED 0.18
Compound (SMILES): FC(F)(F)c1ccccc1-c1nccc(NCc2cccs2)n1
InChIKey: YHBFZFJWGQUQDJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 335.35, ALogP 4.84, HBA 4, HBD 1, PSA 37.81, QED 0.74
Compound (SMILES): CCNc1ncc2ncc(=O)n(Cc3ccc(F)cc3)c2n1
InChIKey: BCRGFNXWGRNAOP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 299.31, ALogP 1.81, HBA 6, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): CCNc1ncc2nc(-c3ccc(OC)cc3)c(=O)n(C)c2n1
InChIKey: LOPSGWQHBGWZFR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 311.35, ALogP 1.83, HBA 7, HBD 1, PSA 81.93, QED 0.79
Compound (SMILES): CC(C)C[C@H]1C(=O)N2CCC[C@@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
InChIKey: OZVBMTJYIDMWIL-QVKVAGHXSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 654.61, ALogP 3.19, HBA 6, HBD 3, PSA 118.21, QED 0.46
Compound (SMILES): CN1C(=O)/C(=N\NC(N)=S)c2ccccc21
InChIKey: DLGSOJOOYHWROO-WQLSENKSSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 234.28, ALogP 0.2, HBA 3, HBD 2, PSA 70.72, QED 0.54
Compound (SMILES): Cc1cnc(CNc2nc(-c3ccc(N(C)C)cc3)nc3ccccc23)cn1
InChIKey: NMNAVBNHUYBLJI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 370.46, ALogP 4.07, HBA 6, HBD 1, PSA 66.83, QED 0.57
Compound (SMILES): Cc1nc(NC2CCCCC2)c2nc(-c3ccccc3)n(CCN3CCCCC3)c2n1
InChIKey: PZYRJEQRRPEISX-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 418.59, ALogP 5.03, HBA 6, HBD 1, PSA 58.87, QED 0.61