lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc(-c3cccs3)o2)cc1S(=O)(=O)N(C)C
InChIKey: SAFVFERZJQOBOQ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 438.56, ALogP 3.09, HBA 8, HBD 1, PSA 105.4, QED 0.57
Compound (SMILES): COc1ccc(-c2nc(CSCC(=O)N3CCN(c4cccc(C)c4)C(C)C3)c(C)o2)cc1OC
InChIKey: YTDXXEIWLOBTST-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 495.65, ALogP 4.95, HBA 7, HBD 0, PSA 68.04, QED 0.44
Compound (SMILES): Cc1ccc(Sc2ccc(/C=C3/C(=O)NN(c4ccccc4)C3=O)o2)cc1
InChIKey: FUTXMERIQQASRF-AQTBWJFISA-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 376.44, ALogP 4.2, HBA 4, HBD 1, PSA 62.55, QED 0.55
Compound (SMILES): O=C(O)C(=O)O.O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(CC2CC3C=CC2C3)CC1
InChIKey: WHJSVUNJNBXRSG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 377.47, ALogP 2.11, HBA 5, HBD 0, PSA 83.76, QED 0.45
Compound (SMILES): O=C(CSc1nnc(-c2ccc(F)cc2)o1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIKey: AQIGWIIZZSDMOS-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 490.58, ALogP 4.17, HBA 7, HBD 1, PSA 105.4, QED 0.5
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc2c(c1)OCO2
InChIKey: KBJGLIJMWJNSKP-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 269.3, ALogP 2.39, HBA 3, HBD 1, PSA 47.56, QED 0.93
Compound (SMILES): O=C(O)C(=O)O.c1cc2c(cc1CN1CCN(C3CCCCCC3)CC1)OCO2
InChIKey: SFMJPMFNTOZYRU-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  91930 nM (pChEMBL 4.0370001792907715)
Descriptors: MW 316.45, ALogP 3.26, HBA 4, HBD 0, PSA 24.94, QED 0.8
Compound (SMILES): COCCN(C(=O)CSc1nnc(C)n1Cc1ccccc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIKey: YZEOKKUAQRFKRX-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 501.61, ALogP 1.49, HBA 10, HBD 2, PSA 141.13, QED 0.38
Compound (SMILES): COc1cccc(NC(=O)c2nnn(Cc3ccc(OC)c(Br)c3)c2N)c1
InChIKey: RJGZUIUSXWGZLK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 432.28, ALogP 2.94, HBA 7, HBD 2, PSA 104.29, QED 0.62
Compound (SMILES): COc1ccc(Cn2c(N)c(C#N)c3nc4ccccc4nc32)cc1OC
InChIKey: JLJMUHMSSNLOPB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 359.39, ALogP 3.1, HBA 7, HBD 1, PSA 98.98, QED 0.6
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1NC(=O)CC1CCCCC1
InChIKey: PTXNESJYUOGQDV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 335.4, ALogP 3.4, HBA 5, HBD 1, PSA 73.86, QED 0.81
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1cc(S(=O)(=O)N2CCCCC2)cs1
InChIKey: DWJCXYCEHCFLOW-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 368.46, ALogP 3.31, HBA 4, HBD 1, PSA 66.48, QED 0.9
Compound (SMILES): COc1ccc(N2CCN(c3oc(-c4ccc(OC)c(OC)c4)nc3C#N)CC2)cc1
InChIKey: OTYZGNHQYIMISO-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 420.47, ALogP 3.57, HBA 8, HBD 0, PSA 83.99, QED 0.6
Compound (SMILES): CC(=O)c1sc(NC(=O)c2c(F)cccc2F)nc1C
InChIKey: IENKBTMNUQSGIS-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 296.3, ALogP 3.18, HBA 4, HBD 1, PSA 59.06, QED 0.88
Compound (SMILES): Cc1cc(Nc2cccc(C(F)(F)F)c2)nc2ccc(NC(=O)c3cccnc3)cc12
InChIKey: CKEBJNHMLAQDQM-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 422.41, ALogP 5.95, HBA 4, HBD 2, PSA 66.91, QED 0.43
Compound (SMILES): C=CCc1ccc(OCC(O)CN2CCN(Cc3ccc(Cl)cc3)CC2)c(OC)c1.Cl
InChIKey: ACLKLFFJQKWLPL-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 430.98, ALogP 3.63, HBA 5, HBD 1, PSA 45.17, QED 0.58
Compound (SMILES): CSc1nc2ccc3nc(NC(=O)c4ccccc4)sc3c2s1
InChIKey: VZLGPCYXRFHJFJ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 357.49, ALogP 4.88, HBA 6, HBD 1, PSA 54.88, QED 0.53
Compound (SMILES): CCOc1ccc(/C=C/C(=O)C(C(N)=O)=C2SCCS2)cc1
InChIKey: GEIPKNORJKDHCD-VMPITWQZSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 335.45, ALogP 2.84, HBA 5, HBD 1, PSA 69.39, QED 0.49
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1c(C)nc2sccn2c1=O
InChIKey: QHZGVUMFZSTKPB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 351.41, ALogP 1.87, HBA 7, HBD 1, PSA 89.77, QED 0.77
Compound (SMILES): OCC1CCCC(n2cnc3c(S)ncnc32)O1
InChIKey: FLWMUHPQPQKPMV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 266.33, ALogP 1.18, HBA 7, HBD 2, PSA 73.06, QED 0.63
Compound (SMILES): Cn1nc(-c2ccccc2)c(CSc2ccccc2)c1Cl
InChIKey: VKIHESOYFXFLGP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 314.84, ALogP 5.03, HBA 3, HBD 0, PSA 17.82, QED 0.63
Compound (SMILES): CCc1ccc2nc(O)c(CN(CCCO)C(=O)NCc3ccccc3)cc2c1
InChIKey: NUAIAIBAWXIJRC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 393.49, ALogP 3.6, HBA 4, HBD 3, PSA 85.69, QED 0.55
Compound (SMILES): Cc1ccccc1C(=O)Nc1nnc(-c2ccncc2)o1
InChIKey: CZZQWRCBEWLECO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 280.29, ALogP 2.69, HBA 5, HBD 1, PSA 80.91, QED 0.8
Compound (SMILES): O=C(COc1ccccc1-c1ccccc1)NNC(=O)NC1CCCCC1
InChIKey: MEGPZLCMWJWEJJ-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 367.45, ALogP 3.4, HBA 3, HBD 3, PSA 79.46, QED 0.71
Compound (SMILES): NCCC[C@@H](CC(=O)N[C@@H]1CCCC[C@H]1C(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)Cc1ccccc1)NC(=O)C[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCC[C@H]1N
InChIKey: QGRWZPWBDDSYGO-SXJPWEFFSA-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 862.08, ALogP 2.85, HBA 9, HBD 9, PSA 272.14, QED 0.07
Compound (SMILES): COC(=O)c1ccc(=O)n(Cc2ccco2)c1
InChIKey: IBLIWXSZYBJDJQ-UHFFFAOYSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 233.22, ALogP 1.28, HBA 5, HBD 0, PSA 61.44, QED 0.75
Compound (SMILES): O=C1NN=COc2ccccc21
InChIKey: BKKUMKNIRBIPHM-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 162.15, ALogP 0.75, HBA 3, HBD 1, PSA 50.69, QED 0.61
Compound (SMILES): COc1ccc(C[C@H]2NC[C@H](O)[C@@H]2OC(C)=O)cc1
InChIKey: YKJYKKNCCRKFSL-HZSPNIEDSA-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 265.31, ALogP 0.5, HBA 5, HBD 2, PSA 67.79, QED 0.78
Compound (SMILES): CCOc1ccccc1NC(=O)c1ccc(Cl)c(NC(=O)CC(c2ccccc2)c2ccccc2)c1
InChIKey: JECIUTWEBWTIPO-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 499.01, ALogP 7.15, HBA 3, HBD 2, PSA 67.43, QED 0.26
Compound (SMILES): Cc1cc(C(=O)COC(=O)c2cccnc2O)c(C)n1-c1ccccc1F
InChIKey: DAHJOTRGUXMGFQ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 368.36, ALogP 3.37, HBA 6, HBD 1, PSA 81.42, QED 0.55
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3ccccc3)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIKey: QICRPHYLJLBWSV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 423.9, ALogP 2.79, HBA 7, HBD 1, PSA 73.85, QED 0.52
Compound (SMILES): CN(CCN(C)C(C)(C)C)C(=O)C(c1ccccc1)c1ccccc1
InChIKey: OUPLFPPBLRTXTE-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 338.5, ALogP 4.01, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CCc1nnc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(OC)cc2)s1
InChIKey: OJFUFUSQWIVHEP-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 466.59, ALogP 4.01, HBA 9, HBD 1, PSA 94.82, QED 0.37
Compound (SMILES): Cc1cc(C)c(C#N)c(Oc2ccccc2)n1
InChIKey: DNYKOSXWIKBDLH-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 224.26, ALogP 3.36, HBA 3, HBD 0, PSA 45.91, QED 0.79
Compound (SMILES): O=C(CSc1nc2ccccc2[nH]1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: YBMPNGXEVLVHDK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 370.45, ALogP 3.14, HBA 4, HBD 1, PSA 52.23, QED 0.72
Compound (SMILES): CC1(C)Cc2c(sc3c2C(=O)NC(c2cccnc2)N3)CO1
InChIKey: CFBAFCZVFIUQQR-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 315.4, ALogP 2.85, HBA 5, HBD 2, PSA 63.25, QED 0.85
Compound (SMILES): Nc1c(-c2ccccc2)cnn1-c1ccccc1
InChIKey: OGWIUGFQFNQLNI-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 235.29, ALogP 3.12, HBA 3, HBD 1, PSA 43.84, QED 0.74
Compound (SMILES): O=C(Cc1ccc(Br)cc1)N1CCN(Cc2ccccc2)CC1
InChIKey: SFPOZDNMRSUUFC-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 373.29, ALogP 3.34, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): Cc1cccc(C(=O)NNC(=O)c2ccc(F)cc2)c1
InChIKey: JMPAEDZEYQZUBX-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 272.28, ALogP 2.21, HBA 2, HBD 2, PSA 58.2, QED 0.82
Compound (SMILES): O=C1OC(/C=C/c2ccc(Cl)cc2)=N/C1=C/c1ccco1
InChIKey: PVZQZNZPIBPPTG-HNTZWPLZSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 299.71, ALogP 3.94, HBA 4, HBD 0, PSA 51.8, QED 0.64
Compound (SMILES): COc1ccc(-c2nnc(SC(C)C(=O)O)o2)cc1
InChIKey: GZSVKOUUPWNZEO-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 280.31, ALogP 2.31, HBA 6, HBD 1, PSA 85.45, QED 0.84
Compound (SMILES): Cn1nc(C(F)(F)F)c(C#N)c1N1CCN(c2ccccc2)CC1
InChIKey: IABAUSVVAXNMKN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 335.33, ALogP 2.64, HBA 5, HBD 0, PSA 48.09, QED 0.85
Compound (SMILES): Cc1cc2nc(SCCOC(=O)Nc3cccc(Cl)c3)nc(C)c2cc1C
InChIKey: XLRDQGIAJMQZCY-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 401.92, ALogP 5.55, HBA 5, HBD 1, PSA 64.11, QED 0.34
Compound (SMILES): O=C(CSc1ccccc1)Nc1nnc(/C=C/c2ccccc2)s1
InChIKey: MLKIZLJGLAQXQI-VAWYXSNFSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 353.47, ALogP 4.44, HBA 5, HBD 1, PSA 54.88, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)O)cc1-c1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)o1
InChIKey: FIHXOZCALBDGQK-FBHDLOMBSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 10340 nM (pChEMBL 4.989999771118164)
Descriptors: MW 506.49, ALogP 4.36, HBA 8, HBD 2, PSA 135.38, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)c2cc(-c3cccs3)on2)cc1C
InChIKey: ULUIYVDWISNLAB-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 298.37, ALogP 4.27, HBA 4, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): CNCc1c(OCc2ccccc2F)ccc2ccccc12.Cl
InChIKey: XIBAAERDFNNKPJ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 295.36, ALogP 4.28, HBA 2, HBD 1, PSA 21.26, QED 0.76
Compound (SMILES): Cc1ccc(-c2cn3cc(C)ccc3n2)cc1
InChIKey: AWEWSJJCANQFRB-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 222.29, ALogP 3.62, HBA 2, HBD 0, PSA 17.3, QED 0.61
Compound (SMILES): CC(C)[C@H](NC(N)=O)C(=O)NCCc1ccc(Cl)cc1
InChIKey: NOOVGRBJKVWGFU-LBPRGKRZSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 297.79, ALogP 1.69, HBA 2, HBD 3, PSA 84.22, QED 0.75
Compound (SMILES): COc1ccc(OC)c(-c2nnc(NC(=O)C(C)Sc3nncn3C)s2)c1
InChIKey: QQGCCQHNMQAFQE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 406.49, ALogP 2.47, HBA 10, HBD 1, PSA 104.05, QED 0.6
Compound (SMILES): CSCCC1Nc2ccc(S(=O)(=O)N3CCOCC3)cc2NC1=O
InChIKey: VFHKSFCDPODZMG-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 371.48, ALogP 1.19, HBA 6, HBD 2, PSA 87.74, QED 0.81
Compound (SMILES): Cc1cc(=O)n(CC=C(Cl)Cl)c2ccccc12
InChIKey: DMPCYYZGBHNVTQ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 268.14, ALogP 3.63, HBA 2, HBD 0, PSA 22, QED 0.81
Compound (SMILES): COc1ccc(-c2ccc([C@H]3[C@H]4C=CC[C@@H](C)[C@@H]4C(=O)N3Cc3ccccc3)c(F)c2)cc1
InChIKey: IYQXWEQTZIWLBE-UAWBZUDJSA-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 441.55, ALogP 6.41, HBA 2, HBD 0, PSA 29.54, QED 0.43
Compound (SMILES): NC(=O)c1ccc(NC(=O)C#Cc2ccccc2)cc1
InChIKey: KSQDIRGRZYZHRY-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 264.28, ALogP 1.78, HBA 2, HBD 2, PSA 72.19, QED 0.81
Compound (SMILES): CCC(C)C(NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(=O)c(-c3ccc([N+](=O)[O-])cc3)coc2c1
InChIKey: BTPJAGLGMDQWSP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 496.52, ALogP 5.21, HBA 8, HBD 1, PSA 137.98, QED 0.2
Compound (SMILES): CSc1ccccc1NC(=O)c1cc(C(C)C)on1
InChIKey: LUGAKVLTOGJAQC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 276.36, ALogP 3.77, HBA 4, HBD 1, PSA 55.13, QED 0.86
Compound (SMILES): COc1ccc(Cl)cc1N1C(=O)C2CCCN2C1c1ccccc1F
InChIKey: OCWSSWUBNZJSRH-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 360.82, ALogP 4, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): Cc1noc(C)c1COc1ccc(C(=O)OCc2nnc(-c3ccc(Cl)cc3)o2)cc1
InChIKey: OEMJFRUFLODFSF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 439.86, ALogP 4.93, HBA 8, HBD 0, PSA 100.48, QED 0.37
Compound (SMILES): COc1ccc(C(c2nnnn2Cc2ccccc2)N2CCN(C(=O)c3ccco3)CC2)cc1
InChIKey: INKOCIZQIFVAQH-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 458.52, ALogP 2.87, HBA 8, HBD 0, PSA 89.52, QED 0.42
Compound (SMILES): Cc1ccc(C2CC(=O)N(c3ccc(F)cc3)C3=C2C(=O)CCC3)cc1
InChIKey: GCELNNYHNLMJAW-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 349.41, ALogP 4.66, HBA 2, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): O=C1/C(=C\c2ccc3ccccc3c2)CCCc2ccccc21
InChIKey: GADKJBDEDCGOFL-HKWRFOASSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 298.38, ALogP 5.44, HBA 1, HBD 0, PSA 17.07, QED 0.43
Compound (SMILES): CCN(CC)c1nc2cc(OC)ccc2cc1C#N
InChIKey: MZVWXJBRVLHBPD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 255.32, ALogP 2.96, HBA 4, HBD 0, PSA 49.15, QED 0.84
Compound (SMILES): COc1ccc2c(c1)Cc1sc(NC(=O)c3ccccc3Br)nc1-2
InChIKey: WXTVTYLNWFRBMK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 401.29, ALogP 4.74, HBA 4, HBD 1, PSA 51.22, QED 0.54
Compound (SMILES): COc1ccc(C(=O)CSc2nnc(CN3CCCCC3)n2-c2ccc(F)cc2)cc1OC
InChIKey: IYQMICLRWVIDGD-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 470.57, ALogP 4.38, HBA 8, HBD 0, PSA 69.48, QED 0.34
Compound (SMILES): Cc1ccc(C2=CSC3=NNC4(CCCCC4)NN23)cc1
InChIKey: OHCGSPLSJSGOQU-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 300.43, ALogP 3.38, HBA 5, HBD 2, PSA 39.66, QED 0.83
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc(CS(=O)(=O)c2c(Cl)cccc2Cl)o1
InChIKey: UWYLHBRTFZUBBR-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 447.34, ALogP 2.62, HBA 6, HBD 1, PSA 88.85, QED 0.7
Compound (SMILES): CCC(SC1=NCCS1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: GONLHFHHEUXZHP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 359.5, ALogP 1.89, HBA 6, HBD 2, PSA 101.62, QED 0.84
Compound (SMILES): Cc1ccc(C)c(OCc2nnc(NC(=O)c3ccco3)s2)c1
InChIKey: LOFDQZMDTFNSSX-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 329.38, ALogP 3.58, HBA 6, HBD 1, PSA 77.25, QED 0.77
Compound (SMILES): c1cncc(Cn2ccnc2)c1
InChIKey: IRLWEKCRDMFHQW-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZ cells using [3H] 11 deoxycorticosterone as substrate by HPLC radioflow detector
Measurement: IC50 = 816 nM (pChEMBL 6.090000152587891)
Descriptors: MW 159.19, ALogP 1.33, HBA 3, HBD 0, PSA 30.71, QED 0.66
Compound (SMILES): COc1ccccc1CNc1ccnc(-c2ccoc2)n1
InChIKey: WPTWWDOXOVKZFO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 281.32, ALogP 3.36, HBA 5, HBD 1, PSA 60.18, QED 0.78
Compound (SMILES): COc1ccc(C(=N)NOC(=O)Cc2cccs2)cc1
InChIKey: CYGXJPMITRUKDS-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 6430 nM (pChEMBL 5.190000057220459)
Descriptors: MW 290.34, ALogP 2.37, HBA 5, HBD 2, PSA 71.41, QED 0.52
Compound (SMILES): COc1ccc(-c2nc3ccc(C)cn3c2NCc2ccc3c(c2)OCO3)cc1
InChIKey: NLKNQSDOMMVYBX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 387.44, ALogP 4.66, HBA 6, HBD 1, PSA 57.02, QED 0.54
Compound (SMILES): Cc1cc(C(C)(C)C)cc(C)c1SCCc1cccc[n+]1CC(=O)c1ccc([N+](=O)[O-])cc1.[Br-]
InChIKey: FXJGOUOBZZBBCT-UHFFFAOYSA-M
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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 463.62, ALogP 6.01, HBA 4, HBD 0, PSA 64.09, QED 0.13
Compound (SMILES): CC1(C)Cc2c(C#N)c(NCCN3CCOCC3)nc(-c3ccco3)c2CO1
InChIKey: FLVITRMBYLJIPL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 382.46, ALogP 2.81, HBA 7, HBD 1, PSA 83.55, QED 0.85
Compound (SMILES): CC(CNCc1ccc2c(c1)OCO2)NCc1ccc2c(c1)OCO2
InChIKey: BGARWZAFOXENBF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 342.4, ALogP 2.41, HBA 6, HBD 2, PSA 60.98, QED 0.81
Compound (SMILES): CC(=O)NC(=O)c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: QTAXJKHSPODEDR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 263.68, ALogP 2.88, HBA 3, HBD 1, PSA 59.31, QED 0.91
Compound (SMILES): Cc1ccc(OCc2nnc(S)n2C2CCCCC2)cc1
InChIKey: MXJSDZMZXFRRCO-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 38603.43 nM (pChEMBL 4.409999847412109)
Descriptors: MW 303.43, ALogP 3.96, HBA 5, HBD 1, PSA 39.94, QED 0.87
Compound (SMILES): FC(F)(F)c1nnc2c(Sc3ccccn3)nc3ccccc3n12
InChIKey: VMJPEAFWENMSRW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 347.33, ALogP 3.84, HBA 6, HBD 0, PSA 55.97, QED 0.55
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc(F)c(S(=O)(=O)NCc2ccccc2Cl)c1
InChIKey: VHKNYNTZAPWXOB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 487.77, ALogP 5.52, HBA 3, HBD 2, PSA 75.27, QED 0.48
Compound (SMILES): COc1cc(/C=C2\CCCc3c2nc2ccccc2c3C(=O)O)cc([N+](=O)[O-])c1O
InChIKey: BSNYCOMMWOJHFW-UKTHLTGXSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 406.39, ALogP 4.43, HBA 6, HBD 2, PSA 122.79, QED 0.49
Compound (SMILES): CN(C(=O)CCl)C1CCCc2ccccc21
InChIKey: FLTYMFJRZLOGIY-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 237.73, ALogP 2.76, HBA 1, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): Cc1ccc(-c2nc(=S)c3c(n2Cc2ccco2)CCCC3)cc1
InChIKey: WTWVEOPPGFRTGU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 336.46, ALogP 5.11, HBA 4, HBD 0, PSA 30.96, QED 0.62
Compound (SMILES): COc1ccc(-c2nc3cnc(OC)nc3n(CCc3ccccc3)c2=O)cc1
InChIKey: RJGFKDAQYWBFBL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 388.43, ALogP 3.11, HBA 7, HBD 0, PSA 79.13, QED 0.5
Compound (SMILES): COC(=O)c1[nH]c2ccccc2c1NC(=O)/C=C/c1ccc2c(c1)OCO2
InChIKey: YVJKFPPOOLYPDW-VQHVLOKHSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 364.36, ALogP 3.34, HBA 5, HBD 2, PSA 89.65, QED 0.55
Compound (SMILES): CCCCCCSc1nnc2nc(O)cc(N)n12
InChIKey: UPMYLUSDBROLEO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 267.36, ALogP 2.08, HBA 7, HBD 2, PSA 89.33, QED 0.62
Compound (SMILES): O=C(CSc1nnc(COc2ccccc2)n1-c1ccccc1)c1cccs1
InChIKey: ZXCYXXLVYHXFFB-UHFFFAOYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 407.52, ALogP 4.88, HBA 7, HBD 0, PSA 57.01, QED 0.31
Compound (SMILES): O=C(Nc1cccc(F)c1)Nc1ccc2c(c1)OCO2
InChIKey: LPYNZCSHQQQBOD-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 274.25, ALogP 3.2, HBA 3, HBD 2, PSA 59.59, QED 0.88
Compound (SMILES): Cc1cccc(C(=O)NCCc2nc3ccccc3n2Cc2ccc(Cl)cc2)c1
InChIKey: UDCZTISNGPAUKO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 403.91, ALogP 5.02, HBA 3, HBD 1, PSA 46.92, QED 0.49
Compound (SMILES): Cc1cccc(CN2CCN([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c1
InChIKey: OCJYIGYOJCODJL-VWLOTQADSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 390.96, ALogP 5.56, HBA 2, HBD 0, PSA 6.48, QED 0.56
Compound (SMILES): COc1cccc(NC(=O)CCCOc2cc(=O)n(C)c3ccccc23)c1
InChIKey: USUQNPSZSRNGQR-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 366.42, ALogP 3.34, HBA 5, HBD 1, PSA 69.56, QED 0.65
Compound (SMILES): O=[N+]([O-])c1cccc(S(=O)(=O)c2ccc(NCCO)c([N+](=O)[O-])c2)c1
InChIKey: JTFGYCMAUFZSPZ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 367.34, ALogP 1.74, HBA 8, HBD 2, PSA 152.68, QED 0.55
Compound (SMILES): COc1ccc(C(=O)NC(=O)NC2(C(Cl)(Cl)Cl)OCCO2)cc1
InChIKey: WIMLTWDEJJIKDK-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 383.62, ALogP 2.21, HBA 5, HBD 2, PSA 85.89, QED 0.78