lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1c(NC(=O)N/N=C/c2ccc(O)c(OC)c2)sc(C(C)=O)c1C
InChIKey: XDVQARBLRQNXLH-AWQFTUOYSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 419.46, ALogP 3.31, HBA 8, HBD 3, PSA 126.32, QED 0.27
Compound (SMILES): Cc1ccccc1/N=C1\C(Cl)=C(O)OC1OC(=O)c1ccco1
InChIKey: HFCFVTVAKTVXHZ-QGOAFFKASA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  3240 nM (pChEMBL 5.488999843597412)
Descriptors: MW 333.73, ALogP 3.84, HBA 6, HBD 1, PSA 81.26, QED 0.86
Compound (SMILES): O=C(CNc1cccc2ccccc12)N/N=C/c1ccc([N+](=O)[O-])cc1
InChIKey: MOYSAQTUDFLQGG-CIAFOILYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 348.36, ALogP 3.31, HBA 5, HBD 2, PSA 96.63, QED 0.41
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cncc(Br)c2)ccc1OC(=O)c1ccc2c(c1)OCO2
InChIKey: RQLCJHLQXXBYOD-YCPBAFNGSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 498.29, ALogP 3.56, HBA 8, HBD 1, PSA 108.34, QED 0.24
Compound (SMILES): COc1ccc(/N=C2\SC(CC(=O)Nc3ccccc3)C(=O)N2CC2CCCO2)cc1
InChIKey: WMEVSMOTXCGVSV-BZZOAKBMSA-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 439.54, ALogP 3.83, HBA 6, HBD 1, PSA 80.23, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/c2nc3ccccc3n2C(C)C)cc1
InChIKey: CVZAIBUDSGPUEU-PCLIKHOPSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for identification of inhibitors of ATG4B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 432.55, ALogP 5.48, HBA 5, HBD 1, PSA 76.35, QED 0.41
Compound (SMILES): COc1cccc(/C=N/NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(NC(C)=O)cc2)c1
InChIKey: SMJYYMFKZTWLFY-OVVQPSECSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 508.6, ALogP 3.04, HBA 6, HBD 2, PSA 117.17, QED 0.31
Compound (SMILES): Cc1ccc2c(Nc3ccc(Cl)cc3)nccc2c1Nc1ncccc1-c1ncnc2[nH]cnc12.Cl.Cl.Cl
InChIKey: ONWNIWNJAJIPOS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of Braf in human A375 cells assessed as inhibition of ERK phosphorylation
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 478.95, ALogP 6.41, HBA 7, HBD 3, PSA 104.3, QED 0.26
Compound (SMILES): CN1C2C=C(c3cccnc3)CC1CC2.Cl.Cl
InChIKey: IBUANDWSNWOQIC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-3/beta-4 (PROTEIN COMPLEX), Mus musculus
UniProt: Q8R4G9
Assay: Activity at alpha3beta4* nAChR in mouse interpeduncular nucleus assessed as [3H]ACh release by scintillation counting relative to control
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 200.28, ALogP 2.33, HBA 2, HBD 0, PSA 16.13, QED 0.69
Compound (SMILES): Cc1c(Cl)cccc1N1CCN(CCCNC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)c2Cn2cncn2)CC1.Cl.Cl.Cl
InChIKey: WVTAOBVWAHTAMN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 by luceferin-based assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 595.15, ALogP 5.08, HBA 8, HBD 1, PSA 84.11, QED 0.23
Compound (SMILES): CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(CC)CC.Cl.Cl
InChIKey: CHLPUMOYKYJFFH-PFNYCKIMSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Competitive inhibition of HDAC5 using KI-104 as substrate by fluorescence assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 358.49, ALogP 3.24, HBA 5, HBD 2, PSA 70.39, QED 0.39
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3nc(C)n(-c4ccc5c(c4)OCCO5)c3C)CC2)c1C.Cl.Cl
InChIKey: RBEWBQVBFXYCLE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 by luceferin-based assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 503.65, ALogP 3.82, HBA 7, HBD 1, PSA 71.86, QED 0.49
Compound (SMILES): COc1ccc(OC(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1.Cl.Cl
InChIKey: AVTRGAPFNJEOTQ-FFUVTKDNSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: PDSP Secondary Binding target: HTR2C - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 1180.05 nM (pChEMBL 5.929999828338623)
Descriptors: MW 380.41, ALogP 4.18, HBA 4, HBD 2, PSA 42.52, QED 0.79
Compound (SMILES): Cc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccccc1.Cl.Cl.Cl.Cl
InChIKey: VXPNNEACONQTET-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: inhibition of dopamine D4 receptor by competition binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.45, ALogP 4.74, HBA 5, HBD 1, PSA 53.4, QED 0.49
Compound (SMILES): CN1CCC[C@@H]1CCN1CCCc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: FDNWQXLEXJHDHG-JPKZNVRTSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.55, ALogP 4.42, HBA 4, HBD 2, PSA 42.36, QED 0.61
Compound (SMILES): O=C(/C(=N/Nc1cccc([N+](=O)[O-])c1)C(=O)C(F)(F)F)c1ccc(Br)cc1
InChIKey: UWSJONFPLPIHFT-XKZIYDEJSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 444.16, ALogP 4.14, HBA 6, HBD 1, PSA 101.67, QED 0.24
Compound (SMILES): COc1cccc(/C=N/NC(=O)CO/N=C(\C)c2cccs2)c1OC
InChIKey: WWYRIHRQIOINLV-VSLWDWNJSA-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 361.42, ALogP 2.66, HBA 7, HBD 1, PSA 81.51, QED 0.58
Compound (SMILES): Cc1occc1C(=O)N/N=C/c1ccc(OCc2ccccc2)cc1
InChIKey: ZUOGWZCLQRDDOA-FYJGNVAPSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 334.38, ALogP 3.93, HBA 4, HBD 1, PSA 63.83, QED 0.55
Compound (SMILES): Brc1csc(/C=N/Nc2nc3ccccc3s2)c1
InChIKey: GZQZQOQJDQFUNS-MKMNVTDBSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 338.26, ALogP 4.57, HBA 5, HBD 1, PSA 37.28, QED 0.56
Compound (SMILES): O=C(/N=C1\N=C2C=CC(Cl)=CN2Cc2ccccc21)c1cccs1
InChIKey: JODBYNRHXKIANW-FXBPSFAMSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 353.83, ALogP 4.2, HBA 3, HBD 0, PSA 45.03, QED 0.77
Compound (SMILES): CCOc1ccc2c(c1)s/c(=N/C(=O)C1CC1)n2C
InChIKey: UWCPRTURBNLNFZ-CCEZHUSRSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 276.36, ALogP 2.48, HBA 4, HBD 0, PSA 43.59, QED 0.86
Compound (SMILES): COC(=O)Cn1/c(=N/C(=O)c2cc(OC)c(OC)c(OC)c2)sc2cc(OC)ccc21
InChIKey: XLPOQHMWICJKLJ-DQRAZIAOSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 446.48, ALogP 2.65, HBA 9, HBD 0, PSA 97.58, QED 0.51
Compound (SMILES): Cc1ccc(CN(CC(=O)N/N=C/c2ccco2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: RZJNALFFKQFREG-OEAKJJBVSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 425.51, ALogP 3.24, HBA 5, HBD 1, PSA 91.98, QED 0.44
Compound (SMILES): O=[N+]([O-])c1cc2c(cc1/C=N/Nc1nc(Nc3ccccc3)nc(N3CCCCC3)n1)OCO2
InChIKey: OGQPLMDCHSJQMU-YDZHTSKRSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 462.47, ALogP 3.69, HBA 11, HBD 2, PSA 139.93, QED 0.3
Compound (SMILES): C/C(=N\N=c1/scc(C)n1Cc1ccco1)c1cccc([N+](=O)[O-])c1
InChIKey: OOOAOSOQBGACQF-WOZMVSLESA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 356.41, ALogP 3.73, HBA 7, HBD 0, PSA 85.93, QED 0.4
Compound (SMILES): C/C(=N\N=C\c1ccccc1F)c1nnn(-c2nonc2N)c1C
InChIKey: CKZDGUMGSDYQEN-ZEELXFFVSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 328.31, ALogP 1.52, HBA 9, HBD 1, PSA 120.37, QED 0.57
Compound (SMILES): COc1ccc(/C=N/n2c(S)nnc2-c2[nH]nc3c2CCC3)cc1OC
InChIKey: LUKXAZWIBNZGCK-GIJQJNRQSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 370.44, ALogP 2.35, HBA 8, HBD 2, PSA 90.21, QED 0.53
Compound (SMILES): C/C(=N\Nc1ccc(Cl)cc1)c1c(O)cc(C)oc1=O
InChIKey: WKYGCFVLANBGFR-CXUHLZMHSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 292.72, ALogP 3.14, HBA 5, HBD 2, PSA 74.83, QED 0.67
Compound (SMILES): CC(/C=N/n1c(S)nnc1-c1ccco1)=C\c1ccco1
InChIKey: UFYUATBSPRZJLR-BPNXTJCCSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 300.34, ALogP 3.36, HBA 7, HBD 1, PSA 69.35, QED 0.59
Compound (SMILES): COc1ccc(OC)c(/C=N/NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)c1
InChIKey: DCFXOUUTEMVCFV-UFWORHAWSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 399.36, ALogP 2.21, HBA 9, HBD 1, PSA 134.02, QED 0.35
Compound (SMILES): Cc1cc([N+](=O)[O-])cc(/C=N\NC(=O)C2COc3ccccc3O2)c1O
InChIKey: LZMROFSRZSBXSW-LSCVHKIXSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 1522 nM (pChEMBL 5.820000171661377)
Descriptors: MW 357.32, ALogP 1.9, HBA 7, HBD 2, PSA 123.29, QED 0.49
Compound (SMILES): COc1ccccc1/C=N/n1c(N)c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc21
InChIKey: JNFDGNHYPNTPHK-ZMOGYAJESA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 463.54, ALogP 3.95, HBA 9, HBD 1, PSA 112.46, QED 0.4
Compound (SMILES): O=S(=O)(c1cnccc1N1CCN(/N=C/c2ccccc2)CC1)N1CCCCC1
InChIKey: JUNICJLKXSNGQW-HAVVHWLPSA-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 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 413.55, ALogP 2.41, HBA 6, HBD 0, PSA 69.11, QED 0.7
Compound (SMILES): C(=N/c1c(-c2ccccc2)nc2n1CCS2)\c1ccccc1
InChIKey: NCZYUPSBSUTUAH-CPNJWEJPSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 305.41, ALogP 4.41, HBA 4, HBD 0, PSA 30.18, QED 0.67
Compound (SMILES): C/C(=N\Nc1ccc(Cl)cc1)c1ccccn1.Cl
InChIKey: YCCXFPJUPRNBBU-QFHYWFJHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 245.71, ALogP 3.57, HBA 3, HBD 1, PSA 37.28, QED 0.66
Compound (SMILES): C/C(=C\C(=O)c1ccccc1)Nc1ccc(Br)c(Cl)c1
InChIKey: WMPVKBOHGIMWOY-PKNBQFBNSA-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 350.64, ALogP 5.3, HBA 2, HBD 1, PSA 29.1, QED 0.6
Compound (SMILES): C(=N/Nc1nc2ccccc2s1)\c1ccco1
InChIKey: ZBHZRCBFWSEHBP-MDWZMJQESA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 243.29, ALogP 3.34, HBA 5, HBD 1, PSA 50.42, QED 0.57
Compound (SMILES): Clc1ccc(-c2ccc(/C=N/Nc3cc(N4CCOCC4)nc(N4CCOCC4)n3)o2)cc1
InChIKey: CKBQHMOUKQZWHR-PCLIKHOPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 468.95, ALogP 3.51, HBA 9, HBD 1, PSA 88.25, QED 0.43
Compound (SMILES): CCOc1ccc(/N=C(\C)C2=C(O)c3ccccc3C2=O)cc1
InChIKey: BFADEVVRIHTTJH-UDWIEESQSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 307.35, ALogP 4.34, HBA 4, HBD 1, PSA 58.89, QED 0.85
Compound (SMILES): COc1ccc(C)c2s/c(=N\C(=O)c3ccccc3)n(C)c12
InChIKey: HYFLCTRQSIZHPA-ZCXUNETKSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 312.39, ALogP 3.3, HBA 4, HBD 0, PSA 43.59, QED 0.73
Compound (SMILES): C/C(CCC(=O)OC[C@H]1O[C@H](C#Cc2ccccc2)C=C[C@@H]1Oc1ccc(C)cc1)=N\OC[C@@H](O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O
InChIKey: LGBVZRMZELLLTD-YVAJAGOTSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 635.71, ALogP 3.43, HBA 11, HBD 2, PSA 134.5, QED 0.12
Compound (SMILES): CCCCCC(=O)N/N=C/c1ccc(N(C)C)cc1
InChIKey: IASOTHASKROFES-FOWTUZBSSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 261.37, ALogP 2.78, HBA 3, HBD 1, PSA 44.7, QED 0.47
Compound (SMILES): COc1ccc(OC)c(/C=N/NC(=O)CC(=O)NCc2ccccc2)c1
InChIKey: CGRLHDCWGMYJIQ-FYJGNVAPSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 355.39, ALogP 1.86, HBA 5, HBD 2, PSA 89.02, QED 0.43
Compound (SMILES): N#C/C(C1=NCCCCC1)=C(\O)c1ccccc1
InChIKey: XOFDLIYIUJQTBA-FYWRMAATSA-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 240.31, ALogP 3.49, HBA 3, HBD 1, PSA 56.38, QED 0.64
Compound (SMILES): FC(F)Oc1ccccc1/C=N/n1cnc2ccccc21
InChIKey: GXYFXTFZCGMSTP-DJKKODMXSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 287.27, ALogP 3.52, HBA 4, HBD 0, PSA 39.41, QED 0.69
Compound (SMILES): Cc1cc(C(=O)O)ccc1N/C=C1\CCCCC1=O
InChIKey: XEGGEBDBXPBQLS-FMIVXFBMSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 259.3, ALogP 3.13, HBA 3, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): COc1nccnc1NS(=O)(=O)c1ccc(/N=C/c2c(C)nn(-c3ccc(C)c(C)c3)c2O)cc1
InChIKey: NPMQQPZLEBASQD-MZJWZYIUSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 492.56, ALogP 3.85, HBA 9, HBD 2, PSA 131.59, QED 0.37
Compound (SMILES): Cc1ccc(N/N=C/c2c(O)cc(C)oc2=O)cc1
InChIKey: FJUQGJTYCQSRPV-OVCLIPMQSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 258.28, ALogP 2.41, HBA 5, HBD 2, PSA 74.83, QED 0.65
Compound (SMILES): O=C(N/N=C/c1ccccc1O)c1cc(O)nc2ccccc12
InChIKey: LNPIXLAODUWSKY-VCHYOVAHSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 307.31, ALogP 2.41, HBA 5, HBD 3, PSA 94.81, QED 0.51
Compound (SMILES): C(=N/Nc1ccccc1)\c1ccc(N2CCOCC2)cc1
InChIKey: AOZBQCDCTRIVFT-NBVRZTHBSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 281.36, ALogP 2.97, HBA 4, HBD 1, PSA 36.86, QED 0.69
Compound (SMILES): O=C(N/N=C/C1CC=CCC1)c1cc(Br)ccc1O
InChIKey: HVDMYXJBUPVNFP-CXUHLZMHSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 323.19, ALogP 3.23, HBA 3, HBD 2, PSA 61.69, QED 0.51
Compound (SMILES): COc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIKey: BQVBELHRRMPXBA-PXLXIMEGSA-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 460.53, ALogP 3.08, HBA 7, HBD 1, PSA 111.13, QED 0.31
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])s1)C(O)c1ccccc1
InChIKey: RFSJPRZOBLMLCJ-RIYZIHGNSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 305.31, ALogP 1.84, HBA 6, HBD 2, PSA 104.83, QED 0.5
Compound (SMILES): CCC/N=C/c1c(CCC)nn(-c2nc3ccccc3s2)c1O
InChIKey: MEAYICBBWREZDJ-WOJGMQOQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 328.44, ALogP 3.97, HBA 6, HBD 1, PSA 63.3, QED 0.7
Compound (SMILES): Cc1ccc(/N=C/c2c(O)ccc3ccccc23)cc1F
InChIKey: OQMFXVDRXLJQKM-RGVLZGJSSA-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 279.31, ALogP 4.74, HBA 2, HBD 1, PSA 32.59, QED 0.67
Compound (SMILES): Oc1ccc(/C=N/CC2COc3ccccc3O2)cc1
InChIKey: NEHSUEIZIBYGAB-RQZCQDPDSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 269.3, ALogP 2.65, HBA 4, HBD 1, PSA 51.05, QED 0.87
Compound (SMILES): O=C(Cc1cccs1)N/N=C/C(Cl)=C/c1ccccc1
InChIKey: WQMOWVGZKGIPPZ-BMWMMMPHSA-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 304.8, ALogP 3.67, HBA 3, HBD 1, PSA 41.46, QED 0.66
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)c2c(Cl)c(C)nn2C)cc1
InChIKey: QVRHBIWEJSNASF-YBFXNURJSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 347.85, ALogP 2.99, HBA 5, HBD 1, PSA 62.52, QED 0.65
Compound (SMILES): CC/C(=N/Nc1ccccc1C)c1cnnc(SC)n1
InChIKey: VCJAKRLOCKLAFW-BOPFTXTBSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 287.39, ALogP 3.13, HBA 6, HBD 1, PSA 63.06, QED 0.52
Compound (SMILES): CC/N=C1\S/C(=C\c2ccc(Sc3ccc(Cl)cc3)o2)C(=O)N1CC
InChIKey: FDGMHVXFEWDBLE-GZNJHTOZSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 392.93, ALogP 5.4, HBA 5, HBD 0, PSA 45.81, QED 0.64
Compound (SMILES): Cc1ccc(N/N=C2\COC(C)(C)CC2=O)cc1
InChIKey: NJKOKKQZGZQPAS-FOWTUZBSSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 246.31, ALogP 2.53, HBA 4, HBD 1, PSA 50.69, QED 0.82
Compound (SMILES): Cc1sc(N/N=C/c2ccco2)nc1-c1ccccc1
InChIKey: CTQQNOAZROJVOQ-MHWRWJLKSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 283.36, ALogP 4.16, HBA 5, HBD 1, PSA 50.42, QED 0.58
Compound (SMILES): CC(/C=N/n1c(S)nnc1-c1ccco1)=C\c1ccccc1
InChIKey: NNIHUDSQNQLACM-SVSXJNCISA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 310.38, ALogP 3.76, HBA 6, HBD 1, PSA 56.21, QED 0.59
Compound (SMILES): C/C(=N\NC(=O)c1csc(C)c1C)c1ccco1
InChIKey: PXQDRLKPDIAMHV-NTEUORMPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 262.33, ALogP 3.11, HBA 4, HBD 1, PSA 54.6, QED 0.68
Compound (SMILES): Cc1ccc(CSCC(=O)N/N=C/c2sccc2C)cc1
InChIKey: HZEUBQRRTOFTQI-RQZCQDPDSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92470 nM (pChEMBL 4.033999919891357)
Descriptors: MW 318.47, ALogP 3.75, HBA 4, HBD 1, PSA 41.46, QED 0.65
Compound (SMILES): CC(=N)/C(C#N)=C(/O)CSc1nnc(-c2ccccc2Br)o1
InChIKey: NLIAQFVZIDEKRG-LQSIYPFOSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 379.24, ALogP 3.97, HBA 7, HBD 2, PSA 106.79, QED 0.35
Compound (SMILES): CN1CCN(/N=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)CC1.Cl
InChIKey: KARLUGLUIZKUDS-UDLBSFQBSA-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 370.5, ALogP 4.74, HBA 4, HBD 0, PSA 22.08, QED 0.61
Compound (SMILES): CC(C)(C)c1ccc(OCC(=O)N/N=C/c2ccc(N3CCOCC3)cc2)cc1
InChIKey: DEHFADHHPJAFAC-LFVJCYFKSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 395.5, ALogP 3.35, HBA 5, HBD 1, PSA 63.16, QED 0.6
Compound (SMILES): Cc1nn(-c2ccc(Cl)cc2)c(O)c1/C=N/c1nnc(-c2ccccc2)s1
InChIKey: DVPCAQYLPOIRFR-SRZZPIQSSA-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 395.88, ALogP 4.81, HBA 7, HBD 1, PSA 76.19, QED 0.5
Compound (SMILES): Cc1ccc(/N=C/c2ccc[nH]2)c(O)c1
InChIKey: FHXINBDOKQAZCX-RIYZIHGNSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 200.24, ALogP 2.78, HBA 2, HBD 2, PSA 48.38, QED 0.72
Compound (SMILES): COc1cc(/C=N\n2nnnc2N)ccc1OCc1ccc(F)cc1
InChIKey: JFNFFOKQIVNSSR-OCKHKDLRSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 342.33, ALogP 1.86, HBA 8, HBD 1, PSA 100.44, QED 0.69
Compound (SMILES): COc1ccccc1/N=C1\C(Cl)=C(O)OC1OC(=O)c1ccco1
InChIKey: XHTYHOWDOHUOQN-QGOAFFKASA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 349.73, ALogP 3.54, HBA 7, HBD 1, PSA 90.49, QED 0.85
Compound (SMILES): C/C(=N/OC(=O)c1ccccc1Br)c1ccc(C)cc1
InChIKey: DZXHCQWXNXWLCK-PDGQHHTCSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 31300 nM (pChEMBL 4.5)
Descriptors: MW 332.2, ALogP 4.34, HBA 3, HBD 0, PSA 38.66, QED 0.48
Compound (SMILES): Cc1ccc(/N=C/c2ccc(O)cc2O)cc1F
InChIKey: GMKGSMLWXBWFSQ-LZYBPNLTSA-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 245.25, ALogP 3.3, HBA 3, HBD 2, PSA 52.82, QED 0.8
Compound (SMILES): O=C(N/N=C/c1ccncc1)c1cc2c(ccc3ccccc32)o1
InChIKey: IYBBOHFITSTGKT-CIAFOILYSA-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 = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 315.33, ALogP 3.74, HBA 4, HBD 1, PSA 67.49, QED 0.46
Compound (SMILES): Cc1cc(/C=N/NC(=O)Cn2c3ccccc3c(=O)c3ccccc32)c(C)n1-c1ccccc1
InChIKey: OIYLPMKRHQKGFW-STBIYBPSSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 448.53, ALogP 4.71, HBA 5, HBD 1, PSA 68.39, QED 0.24
Compound (SMILES): CSc1ccccc1NC(=S)N/N=C/c1cccn1Cc1ccc(F)cc1
InChIKey: HMUKSXKBOICTII-LPYMAVHISA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 398.53, ALogP 4.72, HBA 4, HBD 2, PSA 41.35, QED 0.27
Compound (SMILES): CN1/C(=C\C=N\c2ccc3ccccc3c2)C(C)(C)c2ccccc21
InChIKey: HJJBIQNOJRERBX-ZKBXAQDQSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 326.44, ALogP 5.85, HBA 2, HBD 0, PSA 15.6, QED 0.54
Compound (SMILES): C#CCn1/c(=N/C(=O)c2cc(Cl)sc2Cl)sc2cc(S(N)(=O)=O)ccc21
InChIKey: CGXGAKBPJMRNNP-CYVLTUHYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 28895 nM (pChEMBL 4.539999961853027)
Descriptors: MW 446.36, ALogP 3.09, HBA 6, HBD 1, PSA 94.52, QED 0.63
Compound (SMILES): COCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)C1c1cccnc1
InChIKey: RNQZRJGCTGSZGV-LVZFUZTISA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 370.45, ALogP 3.72, HBA 6, HBD 1, PSA 81.01, QED 0.63
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)OC(C)(C)C
InChIKey: LTOCPHPUJIDJNN-VCHYOVAHSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 334.81, ALogP 3.69, HBA 5, HBD 1, PSA 68.51, QED 0.69
Compound (SMILES): COc1cc(/C=N/N=C(/N)c2nonc2N)cc(Br)c1OCc1ccccc1C
InChIKey: SRUOOXMQYNVKRL-NUGSKGIGSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 459.3, ALogP 3.05, HBA 8, HBD 2, PSA 134.14, QED 0.32
Compound (SMILES): Cc1ccc(/C=N/c2sc3c(c2C#N)CCC3)s1
InChIKey: ZRPHFROSTQNOPF-LZYBPNLTSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 272.4, ALogP 4.23, HBA 4, HBD 0, PSA 36.15, QED 0.75
Compound (SMILES): COc1ccc(/C=N/NC(=O)CCCOc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-]
InChIKey: URUZKICNQGUEFN-SRZZPIQSSA-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 426.26, ALogP 4.22, HBA 6, HBD 1, PSA 103.06, QED 0.28
Compound (SMILES): Cc1c(/N=C/c2ccc(-c3ccc(Cl)cc3)o2)c(=O)n(-c2ccccc2)n1C
InChIKey: BIKSSCIMZPXPMW-ZVHZXABRSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 391.86, ALogP 5.15, HBA 5, HBD 0, PSA 52.43, QED 0.45
Compound (SMILES): CCCc1nc2ccccc2c(=O)n1/N=C/c1ccc(O)c(O)c1
InChIKey: ZAGYRXCHJNKGDS-YBFXNURJSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 323.35, ALogP 2.64, HBA 6, HBD 2, PSA 87.71, QED 0.57
Compound (SMILES): COC(=O)C1=C(C)N=C2CC(c3ccc(OC)cc3)C(C(=O)OC)C(O)=C2C1c1ccccn1
InChIKey: MLKDIKHDPCFZKG-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 462.5, ALogP 3.86, HBA 8, HBD 1, PSA 107.31, QED 0.67
Compound (SMILES): CN(/N=C/c1ccc(Br)o1)C1=NS(=O)(=O)c2ccccc21
InChIKey: XEJJWUOFCRVCBE-OVCLIPMQSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 368.21, ALogP 2.46, HBA 5, HBD 0, PSA 75.24, QED 0.6
Compound (SMILES): C/C(=N\c1ccc(C)c(C)c1)C1=C(O)SCC1=O
InChIKey: ZKOKFDVONHJPRO-XNTDXEJSSA-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 261.35, ALogP 3.48, HBA 4, HBD 1, PSA 49.66, QED 0.83
Compound (SMILES): Cc1cccc(-n2c(C)cc(/C=N/n3cnnc3)c2C)c1
InChIKey: GGPILWYCLXYGIM-DJKKODMXSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 279.35, ALogP 2.88, HBA 5, HBD 0, PSA 48, QED 0.69
Compound (SMILES): COc1ccc(/C=C/C(=O)Oc2cccc(/C=N/NC(=O)COc3c(C)cccc3C)c2)cc1
InChIKey: YMVADLKWDLGEFH-CYRBGHQMSA-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 458.51, ALogP 4.46, HBA 6, HBD 1, PSA 86.22, QED 0.17
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)/N=C2/C=CC(=O)c3ccccc32)cc1
InChIKey: KBUVHVRMEGICBK-ZZEZOPTASA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 339.42, ALogP 3.74, HBA 3, HBD 0, PSA 63.57, QED 0.86
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2ccc(CN3c4cccc5cccc(c45)S3(=O)=O)cc2)c1
InChIKey: IVLZKOIWYRHCFO-JVWAILMASA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 471.54, ALogP 4.32, HBA 5, HBD 1, PSA 88.07, QED 0.34
Compound (SMILES): Clc1ss/c(=N\c2ccccn2)c1Cl
InChIKey: RRGKLDYMLXTTEX-WQLSENKSSA-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 263.17, ALogP 3.74, HBA 4, HBD 0, PSA 25.25, QED 0.72
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)c1OS(=O)(=O)c1ccc(C)cc1
InChIKey: PSMJDXRGOWZDJE-OEAKJJBVSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 469.48, ALogP 3.44, HBA 8, HBD 1, PSA 137.2, QED 0.23