lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2cccc3c2C(=O)N(CCOC)C3)CC1
InChIKey: MWVPZZWYELKWOO-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 389.45, ALogP 1.64, HBA 5, HBD 1, PSA 88.18, QED 0.8
Compound (SMILES): CC(=O)c1c(C)nc(-c2cccc([N+](=O)[O-])c2)n1O
InChIKey: ORLVPGRNEYDRAJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 261.24, ALogP 2.21, HBA 6, HBD 1, PSA 98.26, QED 0.4
Compound (SMILES): O=C(NC1CCCCCC1)c1cc(S(=O)(=O)N2CCC3(CC2)OCCO3)ccc1F
InChIKey: MJWHCRCDIWQGSF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 440.54, ALogP 2.81, HBA 5, HBD 1, PSA 84.94, QED 0.73
Compound (SMILES): CC(C)=CCC[C@](C)(O)C1CC=C(C)CC1
InChIKey: RGZSQWQPBWRIAQ-LOACHALJSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 222.37, ALogP 4.23, HBA 1, HBD 1, PSA 20.23, QED 0.71
Compound (SMILES): NC(=O)c1c(NC(=O)c2ccccc2Cl)sc2c1CCC2
InChIKey: PVBDFIKTSBQFOY-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 320.8, ALogP 3.24, HBA 3, HBD 2, PSA 72.19, QED 0.91
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2cc3oc4ccccc4c3cc2OC)cc1
InChIKey: FGUHFMZBYOFTME-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 452.53, ALogP 4.88, HBA 5, HBD 1, PSA 88.85, QED 0.43
Compound (SMILES): O=C(Nc1nnc(C2CC2)s1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1
InChIKey: CYKLZBXYYUFINU-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 426.52, ALogP 3.42, HBA 6, HBD 1, PSA 92.26, QED 0.67
Compound (SMILES): O=C1CNC(=S)N1c1nc(-c2ccccc2)cs1
InChIKey: AOZFVNQLWLAVQQ-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 275.36, ALogP 2.03, HBA 4, HBD 1, PSA 45.23, QED 0.85
Compound (SMILES): CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(NCc2ccc3c(c2)OCO3)s1
InChIKey: NKKMSMKXBJEYJR-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 494.62, ALogP 3.81, HBA 9, HBD 1, PSA 111.66, QED 0.5
Compound (SMILES): CC(=O)c1cccc(OCC(O)CN2CC=C(c3ccccc3)CC2)c1.O=C(O)C(=O)O
InChIKey: IIPZJXZTIJGMBK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 351.45, ALogP 3.42, HBA 4, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): Cc1ccc2c(c1)CC1(CN2C)C(=O)OC2(CCCCC2)OC1=O
InChIKey: WGLRIUQXIGIPDK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 329.4, ALogP 2.73, HBA 5, HBD 0, PSA 55.84, QED 0.54
Compound (SMILES): COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NC2CCCCC2)c2cccnc2)cc1
InChIKey: YALSLRAVKZWPMS-CABPOGFRSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 555.68, ALogP 6, HBA 6, HBD 2, PSA 106.62, QED 0.3
Compound (SMILES): CCC(C(=O)OCC(=O)Nc1cc(Cl)ccc1Cl)c1ccccc1
InChIKey: XVELBUVLDUSLFI-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 366.24, ALogP 4.67, HBA 3, HBD 1, PSA 55.4, QED 0.76
Compound (SMILES): O=C(CSc1nc2ccsc2c(=O)n1NC(=O)c1ccccc1)Nc1nccs1
InChIKey: BTPZSOOVGRQVOQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 443.54, ALogP 3.03, HBA 9, HBD 2, PSA 105.98, QED 0.35
Compound (SMILES): CCC(=O)Nc1ccccc1C(=O)OCC(=O)c1cccc2ccccc12
InChIKey: JKLSBDTXFBNFNN-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 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 361.4, ALogP 4.23, HBA 4, HBD 1, PSA 72.47, QED 0.53
Compound (SMILES): COCCn1c(-c2ccc(OC)cc2)cnc1N
InChIKey: LPAIHDYXLZLGEU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 247.3, ALogP 1.79, HBA 5, HBD 1, PSA 62.3, QED 0.87
Compound (SMILES): NC(=O)C1CCN(Cc2nc(O)c3ccc(Cl)cc3n2)CC1
InChIKey: VVRPQDMWQSZIQK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 320.78, ALogP 1.69, HBA 5, HBD 2, PSA 92.34, QED 0.9
Compound (SMILES): C/C(CCN1CCc2nc(-c3ccccc3)c(-c3ccccc3)cc2C1)=N\OC[C@@H](O)COCc1ccco1
InChIKey: RUUFDFCYQIPWGE-XPVDCPGKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 525.65, ALogP 5.73, HBA 7, HBD 1, PSA 80.32, QED 0.19
Compound (SMILES): CCCCn1c(=O)n(C)c(=O)c2c(C(F)(F)F)cc(-c3ccncc3)nc21
InChIKey: LXBZRGSYONVLRN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 378.35, ALogP 2.98, HBA 6, HBD 0, PSA 69.78, QED 0.7
Compound (SMILES): CCOCCCNC(=O)C1CCCN(S(=O)(=O)CC)C1
InChIKey: PAAKJIUUGLTPCY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 306.43, ALogP 0.59, HBA 4, HBD 1, PSA 75.71, QED 0.67
Compound (SMILES): CCCCN1C=C(C(=O)OC)C(c2ccccc2C(F)(F)F)C(C(=O)OC)=C1
InChIKey: RBTUTPQDGMDUFR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 397.39, ALogP 4.02, HBA 5, HBD 0, PSA 55.84, QED 0.68
Compound (SMILES): CCOC(=O)C1(Cc2ccc(OC)cc2)CCN(C(=O)c2cncs2)CC1
InChIKey: PSRSKCTXSJZWNM-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 388.49, ALogP 3.18, HBA 6, HBD 0, PSA 68.73, QED 0.71
Compound (SMILES): Cc1ccc2nc(-c3cccnc3)cc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c2c1
InChIKey: DQSUOTPHIOESHK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 453.5, ALogP 4.48, HBA 6, HBD 0, PSA 92.47, QED 0.33
Compound (SMILES): Cc1ccccc1OCC(O)Cn1c(=N)n(Cc2ccccc2)c2ccccc21.Cl
InChIKey: NVGLFFKESCSIFK-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 387.48, ALogP 3.72, HBA 5, HBD 2, PSA 63.17, QED 0.51
Compound (SMILES): Cc1cccc(C)c1NC(=O)C1CCCN1S(=O)(=O)c1ccc(-c2ccc(O)nn2)s1
InChIKey: DTJWAERRSGOHRR-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 458.57, ALogP 3.32, HBA 7, HBD 2, PSA 112.49, QED 0.61
Compound (SMILES): COc1ccc(CCN2C(=O)C3C4C=CC(C3C2=O)C2C(=O)N(CCc3ccc(OC)c(OC)c3)C(=O)C42)cc1OC
InChIKey: UGZMPGJVXRAOPR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 574.63, ALogP 2.52, HBA 8, HBD 0, PSA 111.68, QED 0.31
Compound (SMILES): C1=Nc2c(NCc3ccccc3)ncnc2Oc2ccccc21
InChIKey: KFKMEUNGWSASTR-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 302.34, ALogP 3.95, HBA 5, HBD 1, PSA 59.4, QED 0.62
Compound (SMILES): CCc1ccc(NS(=O)(=O)c2ccc3ncc(C(=O)N4CCc5ccccc54)c(O)c3c2)cc1
InChIKey: LZYCOUCMJRTDAJ-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 473.55, ALogP 4.51, HBA 5, HBD 2, PSA 99.6, QED 0.44
Compound (SMILES): COc1ccccc1C1(O)CC2CCC(C1)N2S(=O)(=O)c1ccc(C(C)=O)cc1
InChIKey: CUYQTWGKZDDSKZ-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 415.51, ALogP 3.1, HBA 5, HBD 1, PSA 83.91, QED 0.76
Compound (SMILES): Cc1cccc(NC(=O)c2ccc([N+](=O)[O-])s2)n1
InChIKey: VTQBNVIAZYHEGM-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID493003]
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 263.28, ALogP 2.61, HBA 5, HBD 1, PSA 85.13, QED 0.68
Compound (SMILES): O=C(Nc1nc2c(s1)CCCC2)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: XMWLVEYNTBHDOP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 385.49, ALogP 5.49, HBA 4, HBD 1, PSA 54.88, QED 0.51
Compound (SMILES): CCCS(=O)(=O)N1CCCC(C(=O)NCCCN(Cc2ccccc2)C(C)C)C1
InChIKey: ICFKWKHRQYLKFK-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 423.62, ALogP 2.86, HBA 4, HBD 1, PSA 69.72, QED 0.56
Compound (SMILES): COc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(C)cn2)cc1OC
InChIKey: WCWDNUBYUCFOAT-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 428.44, ALogP 4.26, HBA 6, HBD 0, PSA 81.87, QED 0.48
Compound (SMILES): O=C(NC1CC1)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1
InChIKey: PETZSTRZZLWCGP-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 2492 nM (pChEMBL 5.599999904632568)
Descriptors: MW 387.85, ALogP 1.93, HBA 5, HBD 1, PSA 109.62, QED 0.61
Compound (SMILES): CCN1C(=O)c2cccc3c(NC(=O)c4ccc(OC)c(OC)c4)ccc1c23
InChIKey: PYJYXORZRXBBBQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 376.41, ALogP 4.09, HBA 4, HBD 1, PSA 67.87, QED 0.73
Compound (SMILES): COc1cc2c(cc1NC(=O)C1CCCO1)oc1ccccc12
InChIKey: SLVHSSYJYBEKCJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 311.34, ALogP 3.71, HBA 4, HBD 1, PSA 60.7, QED 0.8
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)Nc1ccc(C)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: DFIQQHPBVDNEIJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 446.93, ALogP 5.79, HBA 4, HBD 1, PSA 60.33, QED 0.42
Compound (SMILES): COc1ccccc1-c1nnc(S)o1
InChIKey: DVGHKLUHJSFLIT-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 208.24, ALogP 2.03, HBA 5, HBD 1, PSA 48.15, QED 0.77
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccc3c(c2)OCCO3)c1
InChIKey: PTOYVIJBEHHAMP-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  100000 nM (pChEMBL 4)
Descriptors: MW 433.48, ALogP 2.53, HBA 7, HBD 0, PSA 99.21, QED 0.47
Compound (SMILES): O=C(c1cc(-c2ccc3c(c2)OCO3)on1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: NRCLILOYKYBEDY-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86SK9
Assay: Compound Profiling Methods: Strains expressing SCD1 or SCD5 as the sole desaturase, the human SCD1 and SCD5 genes were used to evaluate inhibition of SCD1/SCD5 using reduced growth as a surrogate for SCD inhibition. These yeast strains express human SCD1 or SCD5 from a plasmid harbored in a strain in which the yeast OLE1 gene is deleted.All compound profiling experiments were performed using the same basic protocol. Yeast were cultured using standard techniques in complete synthetic media lacking uracil and containing yeast nitrogen base supplemented with 2% (w/v) glucose (SD-Ura) Starter cultures were inoculated in 3 mL SD-Ura media containing 0.01% tween and 0.2 mM palmitoleic and oleic acid. Cultures were incubated overnight in a 30° C. shaker incubator (225 rpm). Saturated morning cultures were centrifuged, washed in SD-Ura media lacking TWEEN-20 and fatty acids, and then diluted 1:20 in fresh SD-Ura media also lacking TWEEN-20 and fatty acids. Cells were grown for 6 h to an  (optical density) of 0.4-0.8 at 30° C. with shaking.Compound stocks (10 mM in 100% DMSO) were arrayed into 384-round well, v-bottom polypropylene plates and diluted according to indicated dilution factors. Compound administration was performed in two separate steps. First, 15 μL of SD-Ura was dispensed into clear 384-well assay plates using a MULTIDROP Combi reagent dispenser. The diluted compound stock plates were then applied to the assay plates using an automated workstation (Perkin Elmer JANUS) outfitted with a 384-pin tool containing slotted pins that deliver 100 nL of compound. The cultures described above were centrifuged and washed with media lacking TWEEN-20 or oleic and palmitoleic acids. Cultures were then resuspended at a 2-fold concentrated  of 0.02 (final  of 0.0.01) in SD-Ura. 15 μL of diluted culture was then dispensed into the pinned assay plate to achieve 30 μL of the 1× culture (0.01) and a top drug concentration of 33.3 μM.After yeast delivery, assay plates were incubated under humidified conditions at 30° C. for 40 h. Yeast growth was monitored by reading the  of each well using a microplate reader (Perkin Elmer EnVision). Data were analyzed as follows. Raw data were processed by background subtracting and converting values to a percent of the nontreated condition for that strain [(EXP-0.035)/(DMSO-0.035)×100%].
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 395.39, ALogP 3.17, HBA 6, HBD 0, PSA 68.04, QED 0.68
Compound (SMILES): Cc1c(C(=O)Nc2cccc(F)c2)cnn1-c1ccccc1
InChIKey: ISKJTOOAQYLOCI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 295.32, ALogP 3.57, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): O=C(c1ccccc1)c1ncc(C(F)(F)F)cc1Cl
InChIKey: BMGWEDZKCXRPNQ-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 285.65, ALogP 3.98, HBA 2, HBD 0, PSA 29.96, QED 0.78
Compound (SMILES): C=CCn1c(S)nnc1-c1ccco1
InChIKey: YSDWGZLERHARHG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 207.26, ALogP 2.01, HBA 5, HBD 1, PSA 43.85, QED 0.62
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2sc3nc4n(c(=O)c3c2C)N=C(c2ccccc2)CS4)c1
InChIKey: AXIAKNLNKJUQSM-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 460.58, ALogP 4.99, HBA 7, HBD 1, PSA 76.35, QED 0.44
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3C3CCCCC3)SC2)cc1OC
InChIKey: GZKQZDCBXDRWEG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: PUBCHEM_BIOASSAY: Luminescent counterscreen for inhibitors of the Janus kinase 2 mutant JAK2V617F: dose response cell-based high throughput screening assay for inhibitors of parental Ba/F3 cell viability. (Class of assay: confirmatory) [Related pubchem assays: 1446 (Primary screen.), 1486 (Counterscreen in triplicate.), 1691 (Dose response.)]
Measurement: IC50 = 7519 nM (pChEMBL 5.119999885559082)
Descriptors: MW 358.47, ALogP 3.7, HBA 7, HBD 0, PSA 61.53, QED 0.83
Compound (SMILES): Cc1cc(-c2ccccc2)n2nc(C)c(C#N)c2n1
InChIKey: XGFNYRLYWZRFSQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 248.29, ALogP 2.88, HBA 4, HBD 0, PSA 53.98, QED 0.66
Compound (SMILES): O=C(O)CN=C(NS(=O)(=O)c1ccccc1)c1ccccc1
InChIKey: KAZLKSZVKKFVST-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 318.35, ALogP 1.5, HBA 4, HBD 2, PSA 95.83, QED 0.64
Compound (SMILES): CC1CC(C)CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2Cl)C1
InChIKey: JBFWJJPWKGSFID-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 429.95, ALogP 2.61, HBA 7, HBD 0, PSA 65.06, QED 0.64
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccccc2NC(=O)c2ccco2)c1C
InChIKey: NFJSJDPZIWMCCE-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 438.44, ALogP 3.69, HBA 7, HBD 2, PSA 127.7, QED 0.41
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)CSc2nnnn2CC)c1
InChIKey: SXOFUVJDHIDQBJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 335.39, ALogP 1.6, HBA 8, HBD 1, PSA 99, QED 0.61
Compound (SMILES): O=[N+]([O-])c1ccc(COc2cccc(CNc3ccc(Br)cc3)c2)cc1
InChIKey: ZMKKDLOZWPYUPM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 413.27, ALogP 5.55, HBA 4, HBD 1, PSA 64.4, QED 0.41
Compound (SMILES): Cc1nc(N2CCN(c3ccccc3)CC2)nc2c1C(=O)CCC2
InChIKey: DHYAVFLICKKFEP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 322.41, ALogP 2.63, HBA 5, HBD 0, PSA 49.33, QED 0.85
Compound (SMILES): CC(C)OC(=O)/C(C#N)=C/c1cn(Cc2ccccc2)c2ccccc12
InChIKey: OGWWQHKPRFUJRK-LDADJPATSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 344.41, ALogP 4.55, HBA 4, HBD 0, PSA 55.02, QED 0.39
Compound (SMILES): Cc1cccc2nc(CSc3nc4cc([N+](=O)[O-])ccc4[nH]3)cn12
InChIKey: MSHIMUGEPKRTPV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 339.38, ALogP 3.72, HBA 6, HBD 1, PSA 89.12, QED 0.35
Compound (SMILES): COc1ccc(NC(=S)N(CCCN2CCCC(C)C2)Cc2cccs2)cc1
InChIKey: VLTXYJZVQVRCEU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 417.64, ALogP 5.08, HBA 4, HBD 1, PSA 27.74, QED 0.6
Compound (SMILES): CCOC(=O)OCC1OC(CCc2ccccc2)CCC1Oc1ccc(OC)cc1
InChIKey: YJHAZGIAAHLKAT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 414.5, ALogP 4.8, HBA 6, HBD 0, PSA 63.22, QED 0.55
Compound (SMILES): N#Cc1cc(N)ccc1Sc1ccc(Cl)cc1
InChIKey: RXFCFVUSGXCZPN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 260.75, ALogP 3.95, HBA 3, HBD 1, PSA 49.81, QED 0.83
Compound (SMILES): Cc1ccc(C)c(N(C)C(=O)c2cc3c(s2)-c2ccccc2OC3)c1
InChIKey: YTUDCLSDTLCBMH-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 349.46, ALogP 5.2, HBA 3, HBD 0, PSA 29.54, QED 0.64
Compound (SMILES): Cc1cc(C)c2c(n1)sc1c(=O)n(-c3ccccc3)c(=O)[nH]c12
InChIKey: NXWBERXPZCZKOR-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 323.38, ALogP 2.91, HBA 5, HBD 1, PSA 67.75, QED 0.59
Compound (SMILES): Nc1nc(N)c2ncc(C(=O)CCc3ccccc3)nc2n1
InChIKey: FTIAVTLGBFYVMV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 294.32, ALogP 1.4, HBA 7, HBD 2, PSA 120.67, QED 0.7
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1cc2cc(C)cc(C)c2nc1O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: YZOIKEMNVSDBIU-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 543.67, ALogP 4.32, HBA 10, HBD 1, PSA 101.66, QED 0.37
Compound (SMILES): CCCC(C(=O)O)N1C(=O)/C(=C2\C(=O)N(C)c3ccccc32)SC1=S
InChIKey: PFVQMUISTIVVHL-OUKQBFOZSA-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 376.46, ALogP 2.49, HBA 5, HBD 1, PSA 77.92, QED 0.64
Compound (SMILES): COc1ccc(N2CCN(C(=O)Cc3ccc(S(=O)(=O)N4CCOCC4)s3)CC2)cc1
InChIKey: CSBLXXUMXFKTGK-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 465.6, ALogP 1.67, HBA 7, HBD 0, PSA 79.39, QED 0.65
Compound (SMILES): O=C1/C(=C\c2ccccn2)SC(=S)N1Nc1ncc(C(F)(F)F)cc1Cl
InChIKey: YVKXFTNXJDGYPI-IZZDOVSWSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 416.84, ALogP 4.38, HBA 6, HBD 1, PSA 58.12, QED 0.59
Compound (SMILES): CCOc1ccccc1C1N=C(c2ccc(OC)cc2)CC(c2ccccc2O)N1
InChIKey: KZCJJZRQAGPNKE-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 402.49, ALogP 5.02, HBA 5, HBD 2, PSA 63.08, QED 0.61
Compound (SMILES): Cc1cccc(C2=NN(c3ccccc3)[C@H](CO)[C@H]2C)c1
InChIKey: LRKFVTXRQFLHSO-RHSMWYFYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 280.37, ALogP 3.22, HBA 3, HBD 1, PSA 35.83, QED 0.94
Compound (SMILES): CCN(CC)c1ccc(/C=C/c2nc3ccccc3s2)cc1
InChIKey: MMIOHWUCIPXLNA-SDNWHVSQSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 308.45, ALogP 5.31, HBA 3, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): O=C(Oc1ccc2c(=O)c(Oc3ccc4ccccc4c3)coc2c1)c1ccco1
InChIKey: NDOFCZUILPRGLW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 398.37, ALogP 5.55, HBA 6, HBD 0, PSA 78.88, QED 0.29
Compound (SMILES): COc1ccc(CCN2CC(C(=O)NC3CCCCC3)CC2=O)cc1OC
InChIKey: CUGDUHCRIJGUNV-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 374.48, ALogP 2.54, HBA 4, HBD 1, PSA 67.87, QED 0.8
Compound (SMILES): Cc1nnc(NC2=NCCC2)o1
InChIKey: JUVQJNOEIVXUFQ-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 166.18, ALogP 0.98, HBA 5, HBD 1, PSA 63.31, QED 0.68
Compound (SMILES): CCOc1ccc(C2NC(=O)C(C#N)=C(S)N2c2ccc(OC)cc2)cc1OC
InChIKey: NJLLDFWHGQSEIE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 411.48, ALogP 3.4, HBA 7, HBD 2, PSA 83.82, QED 0.71
Compound (SMILES): O=C(CCNC(=O)Cn1ccc2ccccc2c1=O)NCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: SZRBSLBAFXAOFM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 496.01, ALogP 2.1, HBA 6, HBD 2, PSA 86.68, QED 0.47
Compound (SMILES): Cn1ccnc1C(=O)c1cc(SCC(=O)NCc2ccccc2)nc2ccccc12
InChIKey: ISQCATXJPUSVCB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 416.51, ALogP 3.61, HBA 6, HBD 1, PSA 76.88, QED 0.37
Compound (SMILES): O=C(O)c1ccc(-n2cccc2/C=C2/NC(=O)N(c3ccccc3)C2=O)cc1
InChIKey: SSHMKHPXXGTLGA-QGOAFFKASA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 373.37, ALogP 3.27, HBA 4, HBD 2, PSA 91.64, QED 0.54
Compound (SMILES): CCn1cc(C(=O)NCc2ccccc2OC)c(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIKey: OJFPZBZMVCYUJZ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 483.59, ALogP 3.13, HBA 6, HBD 1, PSA 97.71, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)C2Cc3ccccc3C(=O)O2)cc1
InChIKey: STXIZMYPPBPKET-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 281.31, ALogP 2.72, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): Cc1cc(-c2cc(-c3ccc(Cl)cc3)nc(N)c2C#N)co1
InChIKey: ULMVEMLCXMFMMN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 309.76, ALogP 4.42, HBA 4, HBD 1, PSA 75.84, QED 0.76
Compound (SMILES): Cc1ccc(NC(=O)CCSc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2)c(C)c1
InChIKey: JMJRXSPCAVVLNF-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 475.49, ALogP 5.63, HBA 6, HBD 1, PSA 73.34, QED 0.37
Compound (SMILES): COc1ccccc1NC(=O)[C@H](COCc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: CRSGXKGHSDPRGQ-SFHVURJKSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 400.48, ALogP 3.74, HBA 5, HBD 2, PSA 85.89, QED 0.7
Compound (SMILES): CC(=O)Nc1ccc(C(=O)COC(=O)C2CCCCC2)c(F)c1
InChIKey: BZXYLGYIIUAAPM-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 321.35, ALogP 3.09, HBA 4, HBD 1, PSA 72.47, QED 0.67
Compound (SMILES): C=CCN1C(=O)/C(=C\c2ccc(N3CCOCC3)o2)C(=O)NC1=S
InChIKey: SBXLJMZGFABDDD-BENRWUELSA-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 347.4, ALogP 0.93, HBA 6, HBD 1, PSA 75.02, QED 0.38
Compound (SMILES): COc1ccccc1C(=O)n1nc(-c2ccccc2)nc1N
InChIKey: XFOFNRPAKUBICP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 294.31, ALogP 2.22, HBA 6, HBD 1, PSA 83.03, QED 0.8
Compound (SMILES): Cl.c1ccc(-c2nnc(CN3CCCCC3)o2)cc1
InChIKey: WFHRCVMEYOOBGA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 243.31, ALogP 2.72, HBA 4, HBD 0, PSA 42.16, QED 0.83
Compound (SMILES): Cc1ccc(CNC(=O)c2ccc(Cn3nc(C)c(Cl)c3C)o2)cc1
InChIKey: CRKPXCKCXNGEJK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 357.84, ALogP 4.03, HBA 4, HBD 1, PSA 60.06, QED 0.75
Compound (SMILES): COc1ccc(OCCCn2ccnc2)cc1.Cl
InChIKey: MLWOAYAGNOYZAL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 232.28, ALogP 2.36, HBA 4, HBD 0, PSA 36.28, QED 0.72
Compound (SMILES): Cc1ccc(C2C(=O)N(C3CCCC3)CC(=O)N2CC2COc3ccccc3O2)cc1
InChIKey: ZEKUXLFHIUELLN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 420.51, ALogP 3.49, HBA 4, HBD 0, PSA 59.08, QED 0.76
Compound (SMILES): COc1ccc(N2CCCn3c2nc2c3c(=O)n(Cc3ccccc3F)c(=O)n2C)c(OC)c1
InChIKey: SXOZQAOZAGONHV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 465.49, ALogP 2.64, HBA 9, HBD 0, PSA 83.52, QED 0.45
Compound (SMILES): CCCCCOc1ccc(CSC(=N)N)cc1[N+](=O)[O-].Cl
InChIKey: TVPWTNUFTPUBSC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 297.38, ALogP 3.29, HBA 5, HBD 2, PSA 102.24, QED 0.25