lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CSc1nnc(COc2ccc3c(c2)CCCC3)o1)Nc1ccc(F)cc1
InChIKey: WZNMSTCNLTZPAC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 413.47, ALogP 4.4, HBA 6, HBD 1, PSA 77.25, QED 0.58
Compound (SMILES): Cc1cccc(N2CCN(C(=O)CCS(=O)(=O)c3ccc(Br)cc3)CC2C)c1
InChIKey: QKSASHYEMNZVFR-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 465.41, ALogP 3.66, HBA 4, HBD 0, PSA 57.69, QED 0.68
Compound (SMILES): Cc1nc2ccccc2c2oc(C(=O)NCCN3CCCCC3C)cc12
InChIKey: UTJCXGBYVFOGTA-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 351.45, ALogP 3.89, HBA 4, HBD 1, PSA 58.37, QED 0.77
Compound (SMILES): Cc1occc1C(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIKey: AOKZUPCVINZKAR-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 303.67, ALogP 4.51, HBA 2, HBD 1, PSA 42.24, QED 0.89
Compound (SMILES): Cc1sc2nc(-c3ccccc3)nc(O)c2c1-c1ccccc1
InChIKey: WRQGXUHVNOAJCE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 318.4, ALogP 5.04, HBA 4, HBD 1, PSA 46.01, QED 0.56
Compound (SMILES): Cc1cnc(C(=O)Nc2ccc3c(c2)CCC3)cn1
InChIKey: KSUSJKBOMCJPCS-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 253.31, ALogP 2.53, HBA 3, HBD 1, PSA 54.88, QED 0.89
Compound (SMILES): O=C(CCCn1c(SCc2cc(=O)n3ccccc3n2)nc2ccccc2c1=O)NCC1CCCO1
InChIKey: IHBOEWKYUWAZCC-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 505.6, ALogP 2.77, HBA 9, HBD 1, PSA 107.59, QED 0.28
Compound (SMILES): O=C(CCS(=O)(=O)c1ccccc1)Nc1ccc2c(c1)C(=O)NC2=O
InChIKey: MTYWHDAXTUNFGG-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 358.38, ALogP 1.37, HBA 5, HBD 2, PSA 109.41, QED 0.78
Compound (SMILES): CCc1cc2cc(C(=O)N3CCN(Cc4ccccc4)CC3)sc2s1
InChIKey: UOAYHSHJJFSNHM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 370.54, ALogP 4.48, HBA 4, HBD 0, PSA 23.55, QED 0.68
Compound (SMILES): Cc1c(NC(=O)c2c(N)n(-c3ccccc3)c3nc4ccccc4nc23)c(=O)n(-c2ccccc2)n1C
InChIKey: CAUSQKMXMCXNEN-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 489.54, ALogP 4.21, HBA 8, HBD 2, PSA 112.76, QED 0.39
Compound (SMILES): COc1ccc(C(=O)Nc2nc(C)cs2)cc1S(=O)(=O)N1CCCC1
InChIKey: MQMGRHULJJQDGT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.48, ALogP 2.5, HBA 6, HBD 1, PSA 88.6, QED 0.86
Compound (SMILES): Cc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1S(=O)(=O)N1CCCC1
InChIKey: NUJJHPHCCIDJIE-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 383.47, ALogP 2.69, HBA 5, HBD 0, PSA 72.27, QED 0.7
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)CSCc1cc(C)cc(C)c1
InChIKey: MDUIXFYYKZGNEG-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 360.44, ALogP 4.09, HBA 5, HBD 1, PSA 81.47, QED 0.59
Compound (SMILES): CCC(O)CC(C(=O)NNc1ccccc1)C(=O)NNc1ccccc1
InChIKey: GGTVZZHSMUZWQY-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 356.43, ALogP 2.05, HBA 5, HBD 5, PSA 102.49, QED 0.35
Compound (SMILES): CCN(CC)c1ccc(NC(=O)COC(=O)CSc2ccc(Br)cc2C)cc1.O=S(=O)(O)O
InChIKey: MYKAQRVZYVTPAH-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 465.41, ALogP 4.88, HBA 5, HBD 1, PSA 58.64, QED 0.42
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2cc(-c3ccc(OCC)cc3)nc3ccccc23)C1
InChIKey: VBZOXRREJFYUDY-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 432.52, ALogP 4.72, HBA 5, HBD 0, PSA 68.73, QED 0.53
Compound (SMILES): Cc1ccc2nc(NNC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)sc2c1
InChIKey: IJDUUULVTIQJGG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for agonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule agonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2520, AID2580]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 478.6, ALogP 4.11, HBA 6, HBD 2, PSA 91.4, QED 0.42
Compound (SMILES): NC(=O)c1nn(-c2ccccc2)nc1NC(=O)Cn1nnc(-c2ccccc2)n1
InChIKey: GEFJJKKRKMXEEL-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 389.38, ALogP 0.66, HBA 9, HBD 2, PSA 146.5, QED 0.49
Compound (SMILES): CSCc1cc(N(C)c2ccccc2)nc(-c2ccccn2)n1
InChIKey: HMDIJVAOPRALJU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 322.44, ALogP 4.17, HBA 5, HBD 0, PSA 41.91, QED 0.71
Compound (SMILES): Cc1cc(C=C(C#N)C#N)c(C)n1-c1ccccc1
InChIKey: PUPNXZWXGVJILF-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 247.3, ALogP 3.52, HBA 3, HBD 0, PSA 52.51, QED 0.76
Compound (SMILES): Nc1ccc(O)cc1C(=O)OCC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: QRWRLHOAMQPYCF-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 329.4, ALogP 2.92, HBA 5, HBD 2, PSA 89.62, QED 0.5
Compound (SMILES): Cc1cc(C)cc(N2C(=O)NC(=O)/C(=C/c3cccn3-c3ccc(Cl)cc3)C2=O)c1
InChIKey: GRSJGSCGJJWSBD-MOSHPQCFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 419.87, ALogP 4.41, HBA 4, HBD 1, PSA 71.41, QED 0.5
Compound (SMILES): CCOC(=O)c1sc(NNC(=O)c2ccc(F)cc2)nc1C
InChIKey: FKSQGZOLFRQKRB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 323.35, ALogP 2.52, HBA 6, HBD 2, PSA 80.32, QED 0.65
Compound (SMILES): Cc1cc2cc(CN(Cc3cccs3)Cc3nnnn3CC3CCCO3)c(O)nc2cc1C
InChIKey: GAAMQQPGKNFQEU-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 464.6, ALogP 3.99, HBA 9, HBD 1, PSA 89.19, QED 0.42
Compound (SMILES): CCOC(=O)C(Sc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3)c1ccccc1
InChIKey: XAYKYLGPHGMGIH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 520.68, ALogP 5.35, HBA 9, HBD 0, PSA 77.44, QED 0.19
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1Sc1nc2ccccc2[nH]1
InChIKey: CNXPXYYJQNDCLC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screening assay for antagonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4). (Class of assay: confirmatory) [Related pubchem assays: 1524 (Confirmation in triplicates.), 1510 (Primary screen.)]
Measurement: IC50 = 1288 nM (pChEMBL 5.889999866485596)
Descriptors: MW 403.36, ALogP 3.92, HBA 6, HBD 1, PSA 105.96, QED 0.52
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)O)n3cc(CCCCN)nn3)CC2)n1.Cl
InChIKey: HZWMKZFJWGKOJI-OTTABGKNSA-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 = 31547.9 nM (pChEMBL 4.5)
Descriptors: MW 659.79, ALogP -1.05, HBA 16, HBD 3, PSA 191.37, QED 0.12
Compound (SMILES): C#CCN1C(=O)C(O)(CC(=O)c2ccc(OC)c(OC)c2)c2ccccc21
InChIKey: FGERLOYWIAWTMD-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 365.39, ALogP 2.14, HBA 5, HBD 1, PSA 76.07, QED 0.63
Compound (SMILES): O=C(O)C1CC=CCC1C(=O)NCc1ccccc1
InChIKey: AOHGIEMTQYNCBP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 259.3, ALogP 1.97, HBA 2, HBD 2, PSA 66.4, QED 0.81
Compound (SMILES): Cc1cc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)c2ccccc2n1
InChIKey: AQTWTLGXKNLPQW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 376.37, ALogP 2.91, HBA 6, HBD 1, PSA 94.59, QED 0.56
Compound (SMILES): CC(=O)Nc1coc2ccc(Br)cc12
InChIKey: HZXFGTDABMGNSB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 254.08, ALogP 3.15, HBA 2, HBD 1, PSA 42.24, QED 0.85
Compound (SMILES): O=C(NCCC(c1ccccc1)c1ccco1)c1cccs1
InChIKey: NHRHDXBPINCSKX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 311.41, ALogP 4.29, HBA 3, HBD 1, PSA 42.24, QED 0.74
Compound (SMILES): Cn1c(=O)c2c(nc(N3CCN(Cc4ccccc4)CC3)n2CCSc2ncccn2)n(C)c1=O
InChIKey: ZXURCMPGNYBLEV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 492.61, ALogP 1.34, HBA 11, HBD 0, PSA 94.08, QED 0.28
Compound (SMILES): CCOc1ccc(N2C(=O)c3cccnc3C2Nc2ccc(OC)cc2)cc1
InChIKey: MTNXLQJCUPZLTI-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 375.43, ALogP 4.26, HBA 5, HBD 1, PSA 63.69, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(C(c2cccs2)C(C)NC(=O)c2cccs2)CC1
InChIKey: JYRPPMBVPIGWJP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 441.62, ALogP 4.5, HBA 6, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): COc1cc(/C=C/C(=O)OCC(=O)NCc2cccs2)ccc1OCC#N
InChIKey: LLOGLJNRXXYCSY-FNORWQNLSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 386.43, ALogP 2.53, HBA 7, HBD 1, PSA 97.65, QED 0.53
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(=O)oc2)cc1OC
InChIKey: DTGWOVGBZINLQY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 289.29, ALogP 1.59, HBA 5, HBD 1, PSA 77.77, QED 0.9
Compound (SMILES): CN1CCN(C(=O)c2cc(COc3ccccc3)on2)[C@@H](c2ccccc2)C1
InChIKey: XBMHECAPNWZCQH-OAQYLSRUSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 377.44, ALogP 3.38, HBA 5, HBD 0, PSA 58.81, QED 0.68
Compound (SMILES): Cl.Clc1ccc(COc2ccccc2CNCc2cccnc2)cc1
InChIKey: NOKCUNOSERPQHO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 338.84, ALogP 4.6, HBA 3, HBD 1, PSA 34.15, QED 0.68
Compound (SMILES): Cc1cc(C(F)(F)F)nn1CC(=O)NN=C(S)Nc1ccc(Cl)cc1
InChIKey: UJELFSAXQCYYTD-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 391.81, ALogP 3.29, HBA 4, HBD 3, PSA 71.31, QED 0.32
Compound (SMILES): Cc1cccc(N=C(S)NN=C(S)NC2CCCCC2)c1C
InChIKey: BEXURYLWWMYMQX-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 336.53, ALogP 3.93, HBA 2, HBD 4, PSA 48.78, QED 0.29
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N2CCN(c3ccccc3O)CC2)nc1
InChIKey: NZFUBWWCWIPTRM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 390.51, ALogP 2.14, HBA 6, HBD 1, PSA 76.98, QED 0.81
Compound (SMILES): CC(C)(C)NC(=O)NC(=O)COC(=O)Cc1ccc(Cl)cc1Cl
InChIKey: TVAGLUHDGWSDAV-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 361.23, ALogP 2.7, HBA 4, HBD 2, PSA 84.5, QED 0.81
Compound (SMILES): CCOc1ccc([N+](=O)[O-])c(N)c1
InChIKey: NWTQJQSOCJKTDD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 182.18, ALogP 1.58, HBA 4, HBD 1, PSA 78.39, QED 0.44
Compound (SMILES): COc1ccc(-c2ccc(=O)n(CC(=O)Nc3nnc(C(C)C)s3)n2)cc1OC
InChIKey: RUDUFEHJELFBNE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 415.48, ALogP 2.54, HBA 9, HBD 1, PSA 108.23, QED 0.63
Compound (SMILES): CCc1ccc[n+](-c2[n-]c(=O)sc2C=NNC(=O)CCn2c3ccccc3c3ccccc32)c1
InChIKey: CTOPDRKAONZSSR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 469.57, ALogP 3.55, HBA 5, HBD 1, PSA 81.44, QED 0.22
Compound (SMILES): CCCCn1nc2cc(C(=O)NCc3ccc(OC(F)(F)F)cc3)ccc2c1OCC
InChIKey: FVXQTTRTAAJDQD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 435.45, ALogP 5.06, HBA 5, HBD 1, PSA 65.38, QED 0.51
Compound (SMILES): Cc1cc(C)cc(N2C(=O)CC(Sc3ccccc3C(=O)O)C2=O)c1
InChIKey: MVPYRNAORCHANT-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 355.42, ALogP 3.43, HBA 4, HBD 1, PSA 74.68, QED 0.85
Compound (SMILES): CCNS(=O)(=O)c1cc(OC)c(Cl)cc1OC
InChIKey: CDGJESUWFZJOIP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 279.75, ALogP 1.66, HBA 4, HBD 1, PSA 64.63, QED 0.89
Compound (SMILES): COc1ccc(CC(=O)NC(CC(=O)O)c2ccc(OC)cc2)cc1
InChIKey: UDGBSSTULRPTIY-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 343.38, ALogP 2.58, HBA 4, HBD 2, PSA 84.86, QED 0.77
Compound (SMILES): Cc1cccc(N2C(=O)NC(=O)/C(=C/Nc3ccccc3N)C2=O)c1
InChIKey: SLKVYJMIYBBTTG-RAXLEYEMSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 336.35, ALogP 2.16, HBA 5, HBD 3, PSA 104.53, QED 0.45
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)C1COc2ccccc2O1
InChIKey: RDOZZKMGMCJBJF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 352.43, ALogP 2.61, HBA 4, HBD 1, PSA 50.8, QED 0.92
Compound (SMILES): COc1ccc(-c2cc(-c3cccs3)c(C#N)c(SCC(=O)NCc3ccco3)n2)cc1
InChIKey: KCHAKOYZRNLBPU-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 461.57, ALogP 5.36, HBA 7, HBD 1, PSA 88.15, QED 0.36
Compound (SMILES): COc1cc2c(cc1OC)C(c1c(O)n(CCc3ccccc3)c(=S)[nH]c1=O)NCC2
InChIKey: VXIAXDWKYJMSQQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 439.54, ALogP 3.11, HBA 7, HBD 3, PSA 88.51, QED 0.51
Compound (SMILES): CC[n+]1c(/C=C2/C=CN(CCCS(=O)(=O)[O-])c3ccccc32)sc2ccccc21
InChIKey: NWFOOWBBBGNCKO-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 426.56, ALogP 4.02, HBA 5, HBD 0, PSA 64.32, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cc(C#N)c(O)nc2N)cc1
InChIKey: PZJLBCXLHBHVIV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 289.32, ALogP 1.38, HBA 6, HBD 2, PSA 117.07, QED 0.86
Compound (SMILES): O=C1CCCc2c1nc(-c1cccc(Cl)c1)n2O
InChIKey: LEBAYWLUMGYWRX-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 262.7, ALogP 2.96, HBA 4, HBD 1, PSA 55.12, QED 0.8
Compound (SMILES): COc1c(Cl)cc(-c2noc(C)c2C(=O)NCc2ccc3c(c2)OCO3)cc1Cl
InChIKey: HIDIBUHVARWQKY-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 435.26, ALogP 4.62, HBA 6, HBD 1, PSA 82.82, QED 0.63
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cccc(OCc3ccccc3)c2)cc1CSCC(=O)O
InChIKey: ARMMUHBKBQDJQN-ZRDIBKRKSA-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 448.54, ALogP 5.49, HBA 5, HBD 1, PSA 72.83, QED 0.31
Compound (SMILES): Cc1cc(C)c2c(n1)nn1c(NCCCN(C)C)cc(C)nc21
InChIKey: FRCBPVYVBMBMGR-UHFFFAOYSA-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 312.42, ALogP 2.57, HBA 6, HBD 1, PSA 58.35, QED 0.73
Compound (SMILES): CC(C)Cn1c(S)nnc1-c1ccco1
InChIKey: CZOLJPVMCCCRAX-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 223.3, ALogP 2.48, HBA 5, HBD 1, PSA 43.85, QED 0.81
Compound (SMILES): Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)c3ccccc3F)cc12
InChIKey: JRBRAHPRSHDEIF-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 378.45, ALogP 3.69, HBA 4, HBD 1, PSA 48.47, QED 0.76
Compound (SMILES): Cc1cc(C)c2nc(-c3ccccn3)cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c2c1
InChIKey: RNFIGXQSDZBODZ-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 460.56, ALogP 3.53, HBA 5, HBD 2, PSA 115.04, QED 0.46
Compound (SMILES): OC(COc1cccc2ccccc12)CN1CCN(c2ccccc2)CC1
InChIKey: FJGNASVMAWJPOS-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 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 362.47, ALogP 3.4, HBA 4, HBD 1, PSA 35.94, QED 0.73
Compound (SMILES): CC(=O)c1c(O)c(C)c(-c2ccccc2)n(-c2ccccc2)c1=O
InChIKey: AFOGJAQGTIJRSW-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 319.36, ALogP 3.72, HBA 4, HBD 1, PSA 59.3, QED 0.75
Compound (SMILES): CCOC(=O)C1(Cc2cccc(OC)c2)CCN(Cc2cccc3cnccc23)CC1
InChIKey: IPPZMTWLYBHXSZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 418.54, ALogP 4.63, HBA 5, HBD 0, PSA 51.66, QED 0.52
Compound (SMILES): COc1ccc2c(c1)nc1n2CN(CC2CCCO2)CN1Cc1ccccc1
InChIKey: UPEJPPWFTGSHOP-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 378.48, ALogP 3.46, HBA 6, HBD 0, PSA 42.76, QED 0.68
Compound (SMILES): CCC1CCCCN1C(=O)CSc1nc2ccsc2c(=O)n1Cc1ccccc1
InChIKey: FKKUQQDCWQLGOI-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 427.6, ALogP 4.39, HBA 6, HBD 0, PSA 55.2, QED 0.43
Compound (SMILES): O=C(CCC1CCCN(C(=O)c2ccc3cc[nH]c3c2)C1)N1CCN(c2ccccn2)CC1
InChIKey: YHFAXGOFIYZONS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 445.57, ALogP 3.54, HBA 4, HBD 1, PSA 72.54, QED 0.65
Compound (SMILES): CCOc1ccc(N2C(=O)C(CC(=O)Nc3ccccc3)N(Cc3ccccn3)C2=S)cc1
InChIKey: GFYCMVDZOFFDMP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 460.56, ALogP 4.01, HBA 5, HBD 1, PSA 74.77, QED 0.51
Compound (SMILES): COc1ccc2sc(NC(=O)CC(C)C)nc2c1
InChIKey: JFJCXZVYYHCHFP-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 264.35, ALogP 3.29, HBA 4, HBD 1, PSA 51.22, QED 0.92
Compound (SMILES): CCCCC1(C)NC(=O)c2c(C)sc(C(=O)OCC)c2N1
InChIKey: ZWQSKLZHURAMLP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 310.42, ALogP 3.29, HBA 5, HBD 2, PSA 67.43, QED 0.82
Compound (SMILES): C=CCN1C(=O)NC(=O)/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C1=O
InChIKey: LLPOHAFEXLIOCN-JLHYYAGUSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 367.32, ALogP 2.5, HBA 6, HBD 1, PSA 122.76, QED 0.28
Compound (SMILES): O=C(NCc1nc2ccccc2[nH]1)C1=C[C@@H](C2CCCCC2)C[C@@H](OCc2ccc(CO)cc2)O1
InChIKey: PSPNTUAIJKUCIA-AMGIVPHBSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 475.59, ALogP 4.72, HBA 5, HBD 3, PSA 96.47, QED 0.44
Compound (SMILES): COc1cc(C2NC(=O)c3ccccc3O2)cc(OC)c1OC
InChIKey: FDNNIPRDWWXVPS-UHFFFAOYSA-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 315.33, ALogP 2.53, HBA 5, HBD 1, PSA 66.02, QED 0.94
Compound (SMILES): Cc1cc(C)nc(/N=C(\N)Nc2cccc(N)c2)n1
InChIKey: XGQAWNOUOJVCQF-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: PUBCHEM_BIOASSAY: Fluorescence Polarization Dose Response Assay for TR3-Based Bcl-B Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1240, 748, 432 ]
Measurement: EC50 = 5450 nM (pChEMBL 5.260000228881836)
Descriptors: MW 256.31, ALogP 1.73, HBA 4, HBD 3, PSA 102.21, QED 0.43
Compound (SMILES): Cc1ccc(SC(C)c2nc(-c3cccnc3)no2)cc1
InChIKey: FVDMVUKTKDYNSY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 297.38, ALogP 4.29, HBA 5, HBD 0, PSA 51.81, QED 0.67
Compound (SMILES): CCN(CC)C(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey: CRGGZROSUFGGFE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 305.46, ALogP 4.47, HBA 2, HBD 1, PSA 40.54, QED 0.89
Compound (SMILES): Cc1ccc(Cn2c(N)c(S(=O)(=O)c3cccs3)c3nc4ccccc4nc32)cc1
InChIKey: GAWQZABYLQWSJD-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 434.55, ALogP 4.42, HBA 7, HBD 1, PSA 90.87, QED 0.45
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3ccc(F)cc3)cc2)nc(OC)n1
InChIKey: ATQHCZASBYZGEI-QXMHVHEDSA-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 458.47, ALogP 3.24, HBA 8, HBD 2, PSA 119.51, QED 0.37
Compound (SMILES): COn1c(SCc2ccccc2)nc2ccccc2c1=O
InChIKey: KFYHLWRFEZJPLJ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 298.37, ALogP 2.75, HBA 5, HBD 0, PSA 44.12, QED 0.55
Compound (SMILES): O=S(=O)(Nc1ccc(Cc2ccncc2)cc1)c1ccc(Cl)c(Cl)c1
InChIKey: HIBZGDJLNANDFP-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 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 393.3, ALogP 4.78, HBA 3, HBD 1, PSA 59.06, QED 0.68
Compound (SMILES): CCOC(=O)CSC1=N/C(=C/c2ccc(-n3cncn3)cc2)C(=O)N1
InChIKey: QJSDRWMWIUVMCJ-NTUHNPAUSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 357.4, ALogP 1.39, HBA 8, HBD 1, PSA 98.47, QED 0.64
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc(NC(=O)Cn3nnc(-c4ccccc4)n3)cc2)CC1
InChIKey: YCUZPFFSTYJEFS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 440.53, ALogP 2.4, HBA 7, HBD 1, PSA 110.08, QED 0.63
Compound (SMILES): CCOc1ccc2nc(O)c(CN(CC3COCCO3)C(=O)C3CC3)cc2c1
InChIKey: HPLSDZDHRCCDEF-UHFFFAOYSA-N
Target: 14-3-3 protein gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P61981
Assay: PUBCHEM_BIOASSAY: 14-3-3 protein interaction modulators Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 422 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 386.45, ALogP 2.49, HBA 6, HBD 1, PSA 81.12, QED 0.79
Compound (SMILES): CN1C(=O)C(Cc2ccsc2)C(=O)N(C)C1=O
InChIKey: JESIRJGIXICFGL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 252.29, ALogP 0.96, HBA 4, HBD 0, PSA 57.69, QED 0.74
Compound (SMILES): CN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C
InChIKey: SYWXWCITJAGWAD-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 345.42, ALogP 1.7, HBA 5, HBD 0, PSA 64.31, QED 0.72
Compound (SMILES): COCCN1C2=C(COC(C)(C)C2)C(S)=NC1c1ccccc1
InChIKey: KNCXBUXQXDXGCX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 332.47, ALogP 3.43, HBA 4, HBD 1, PSA 34.06, QED 0.86
Compound (SMILES): CSc1nc(NCC(C)O)c2c3c(sc2n1)CN(C)CC3
InChIKey: KOZJCYCTYURWJP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 9186 nM (pChEMBL 5.039999961853027)
Descriptors: MW 324.48, ALogP 2.19, HBA 7, HBD 2, PSA 61.28, QED 0.66
Compound (SMILES): Cc1ccc2nc3c(cc2c1)CC1(C(=O)N(C)C(=O)N(C)C1=O)C1COCCN31
InChIKey: DIACPVFKDVCTBP-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 394.43, ALogP 1.34, HBA 6, HBD 0, PSA 83.05, QED 0.63
Compound (SMILES): Sc1nnc(COc2ccc3ccccc3c2)o1
InChIKey: UVLSZYZSGRAHRS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 258.3, ALogP 3.09, HBA 5, HBD 1, PSA 48.15, QED 0.73
Compound (SMILES): CCNC1=NN=C(c2c[nH]c3ccccc23)CS1
InChIKey: RTVWFRWPDMGZSQ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 258.35, ALogP 2.58, HBA 4, HBD 2, PSA 52.54, QED 0.87
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(-n3ccnc3C)n2)cc1
InChIKey: OBCXBWGTRMDLAB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 334.3, ALogP 3.67, HBA 5, HBD 0, PSA 52.83, QED 0.73
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCc2ccccc2C1
InChIKey: RYOXGENASFHQRV-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 286.76, ALogP 3.93, HBA 1, HBD 1, PSA 32.34, QED 0.85