lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc2ccccc2n1CSc1ccccc1
InChIKey: BHTMVLRRQFEPEN-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 254.36, ALogP 4.09, HBA 3, HBD 0, PSA 17.82, QED 0.65
Compound (SMILES): Cc1ccc(NCc2ccccc2OCc2ccccc2F)cc1
InChIKey: MJPNXIAARKBODC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 321.4, ALogP 5.33, HBA 2, HBD 1, PSA 21.26, QED 0.66
Compound (SMILES): O=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccc2c(c1)OCO2
InChIKey: SBIJRRLBAYHPGZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 354.36, ALogP 1.55, HBA 5, HBD 1, PSA 84.94, QED 0.66
Compound (SMILES): COc1ccc(C(c2nnnn2Cc2ccccc2)N2CCN(C(=O)c3ccco3)CC2)cc1OC.Cl
InChIKey: MLSFEOUJNVPOML-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 488.55, ALogP 2.88, HBA 9, HBD 0, PSA 98.75, QED 0.37
Compound (SMILES): Cc1noc(C)c1-c1ccc2ncnc(NCc3ccccc3)c2c1
InChIKey: FTJPAQJNFYOBOQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 330.39, ALogP 4.51, HBA 5, HBD 1, PSA 63.84, QED 0.6
Compound (SMILES): O=C(Nc1ccccc1Cl)c1ccc(-n2cccn2)c([N+](=O)[O-])c1
InChIKey: MVZSRZKWAPSVCP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 342.74, ALogP 3.69, HBA 5, HBD 1, PSA 90.06, QED 0.58
Compound (SMILES): CCCC(=O)Nc1ccc(NC(=O)c2ccccc2)nc1
InChIKey: YUBZDCPMPGOBLH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 283.33, ALogP 3.07, HBA 3, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): O=C(Nc1cc2c(cc1Cl)OCCCO2)c1ccc(F)cc1
InChIKey: LGTHCIBTGAMHMK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 321.74, ALogP 3.89, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): COc1ccc(OC)c2c(C)cc(C)nc12
InChIKey: YSUKHSPBLNUACE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 217.27, ALogP 2.87, HBA 3, HBD 0, PSA 31.35, QED 0.77
Compound (SMILES): CC1CN(c2cc3nccnc3cc2F)CC(C)O1
InChIKey: HXOJEWXAZQHMRL-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 261.3, ALogP 2.38, HBA 4, HBD 0, PSA 38.25, QED 0.79
Compound (SMILES): Clc1ccc(Cn2ncc3c(N4CCCCC4)ncnc32)cc1
InChIKey: UKCZSEHKOUXPBJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 327.82, ALogP 3.52, HBA 5, HBD 0, PSA 46.84, QED 0.74
Compound (SMILES): Cc1cc(NC(=O)CCCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)n(-c2ccccc2)n1
InChIKey: JHCQYKLHMKCFNW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 487.51, ALogP 5.76, HBA 7, HBD 1, PSA 85.84, QED 0.19
Compound (SMILES): CCOC(=O)Nc1nc(-c2ccc(Cl)cc2Cl)cs1
InChIKey: SHXSWEWILHWEOF-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 74700 nM (pChEMBL 4.130000114440918)
Descriptors: MW 317.2, ALogP 4.69, HBA 4, HBD 1, PSA 51.22, QED 0.89
Compound (SMILES): CC(C)COC(=O)Cc1c(O)nc2ccccc2c1O
InChIKey: MSTJZWBXUGDFTP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 275.3, ALogP 2.39, HBA 5, HBD 2, PSA 79.65, QED 0.84
Compound (SMILES): Cc1ccc(Cc2cnc(S)s2)cc1
InChIKey: RXEPKZVBVJTWEZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 221.35, ALogP 3.33, HBA 3, HBD 1, PSA 12.89, QED 0.77
Compound (SMILES): CCC(=O)N1CCN(c2ccccc2NC(=O)COc2cc(C)ccc2C(C)C)CC1
InChIKey: DIKHPAMJLDOPOJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 423.56, ALogP 4.19, HBA 4, HBD 1, PSA 61.88, QED 0.73
Compound (SMILES): Cc1ccc(-n2c(SCC(=O)NCC3CCCO3)nc3c(c2=O)SCC3)cc1
InChIKey: HXSZNSDREFEETB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 417.56, ALogP 2.58, HBA 7, HBD 1, PSA 73.22, QED 0.58
Compound (SMILES): Cc1ccc2nc(-c3ccc4c(c3)OCCO4)cn2c1
InChIKey: ZNAWJWFMKKSTJM-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 266.3, ALogP 3.08, HBA 4, HBD 0, PSA 35.76, QED 0.68
Compound (SMILES): COc1ccc(-c2cc(CCCC(=O)NCc3ccccn3)no2)cc1
InChIKey: MWUVTCYCKYJPLA-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 351.41, ALogP 3.38, HBA 5, HBD 1, PSA 77.25, QED 0.67
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)c1cccc(F)c1
InChIKey: MTFZKSMAVQQVOZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 255.25, ALogP 2.95, HBA 2, HBD 2, PSA 57.78, QED 0.74
Compound (SMILES): CC(C)c1ccc(NC(=O)C2CCCCC2C(=O)O)cc1
InChIKey: WASRRXYMRFYFOG-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 289.38, ALogP 3.64, HBA 2, HBD 2, PSA 66.4, QED 0.89
Compound (SMILES): Cc1cnc(C(=O)Nc2ccccc2-c2ccc(C)o2)cn1
InChIKey: DOBAIWCGKSDZGG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 293.33, ALogP 3.61, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): CCOC(=O)c1c(C)n(CC(O)CN(C)C)c2cc(Br)c(OC)cc12.Cl
InChIKey: ZYGVCMYYQBAXPM-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 413.31, ALogP 2.82, HBA 6, HBD 1, PSA 63.93, QED 0.71
Compound (SMILES): C=CCc1ccc(OCCOCCOc2cccc3cccnc23)c(OC)c1
InChIKey: NFLQBODKSCLNMI-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 379.46, ALogP 4.45, HBA 5, HBD 0, PSA 49.81, QED 0.36
Compound (SMILES): COc1ccc(NC(=O)N2c3ccccc3C(C)=CC2(C)C)cc1
InChIKey: AUIWQWSYXKMFAV-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 322.41, ALogP 4.93, HBA 2, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1ccc(O)nc1
InChIKey: JEKXTALFXYIFIM-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 339.27, ALogP 1.92, HBA 4, HBD 2, PSA 82.53, QED 0.83
Compound (SMILES): O=C1NCCCc2c1oc1ccc(O)cc21
InChIKey: AACFPJSJOWQNBN-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 217.22, ALogP 1.81, HBA 3, HBD 2, PSA 62.47, QED 0.71
Compound (SMILES): Cc1ccc(NC2=NC(=O)/C(=C/c3cccn3C)S2)c(C)c1
InChIKey: ZOTTZEOMERAOHY-GDNBJRDFSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 311.41, ALogP 3.72, HBA 4, HBD 1, PSA 46.39, QED 0.86
Compound (SMILES): c1ccc(-c2nc(-c3ccccn3)nc(-c3ccccn3)n2)nc1
InChIKey: KMVWNDHKTPHDMT-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 54575 nM (pChEMBL 4.260000228881836)
Descriptors: MW 312.34, ALogP 3.06, HBA 6, HBD 0, PSA 77.34, QED 0.58
Compound (SMILES): COc1ccc(-c2nc(C#N)c(NCc3ccco3)o2)cc1
InChIKey: FSLQMTMAJRMVOR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 295.3, ALogP 3.43, HBA 6, HBD 1, PSA 84.22, QED 0.78
Compound (SMILES): Cc1cc(C(=O)Nc2ccc3c(c2)OCCO3)c(C)o1
InChIKey: NVWWYVKOQDKIOB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 273.29, ALogP 2.92, HBA 4, HBD 1, PSA 60.7, QED 0.91
Compound (SMILES): O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)NCCN1CCCc2ccccc21
InChIKey: PGYLEPTUQLCSFE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 379.46, ALogP 1.36, HBA 4, HBD 1, PSA 69.72, QED 0.62
Compound (SMILES): O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1
InChIKey: QJWQWSQZQFNGQF-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 301.32, ALogP 1.71, HBA 4, HBD 0, PSA 71.52, QED 0.81
Compound (SMILES): COc1ccc(C(=O)COC(=O)c2ccc(NC(=O)c3ccccc3)cc2)cc1
InChIKey: MNWZVYPSPCWCER-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 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 389.41, ALogP 3.99, HBA 5, HBD 1, PSA 81.7, QED 0.49
Compound (SMILES): CC(NC(=O)Nc1ccccc1O)(C(F)(F)F)C(F)(F)F
InChIKey: BOQJSNYKJVSURO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 316.2, ALogP 3.4, HBA 2, HBD 3, PSA 61.36, QED 0.58
Compound (SMILES): CCC1C(=O)N=C(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)NC1=O
InChIKey: MUWGHIPSKLJLLP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 384.44, ALogP 0.04, HBA 6, HBD 3, PSA 147.79, QED 0.61
Compound (SMILES): Cc1cc(C(=O)OCC(=O)c2ccc(Br)s2)no1
InChIKey: QTYRXDNEKDYHIG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 330.16, ALogP 2.85, HBA 6, HBD 0, PSA 69.4, QED 0.64
Compound (SMILES): Cc1ccc(-c2nc3c(=O)n(C)c(=O)nc-3n(C)n2)cc1
InChIKey: ADLBKNFHIOUYGV-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human SIRT2 using biotin labeled histone H4 peptide with an acetylated lysine 4 as substrate measured after 1 hr by luminescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 283.29, ALogP 0.35, HBA 7, HBD 0, PSA 82.67, QED 0.64
Compound (SMILES): CCOc1ccc(C(=O)O/N=C(\N)c2ccccn2)cc1
InChIKey: FNGKZIICVXQXKF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 285.3, ALogP 1.96, HBA 5, HBD 1, PSA 86.8, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cnn(-c3ccc(C)c(C)c3)c2C2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIKey: HPXJGSCCEWSLFD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 573.74, ALogP 5.57, HBA 7, HBD 0, PSA 80.14, QED 0.4
Compound (SMILES): CCNc1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(CCOC)c2n1
InChIKey: GLMLJUYCWPWIJO-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 361.35, ALogP 2.21, HBA 7, HBD 1, PSA 81.93, QED 0.72
Compound (SMILES): O=C(Cn1c(-c2cscn2)nc2ccccc21)Nc1ccc2ccccc2c1
InChIKey: RVIVTVVRVLEHRM-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH expressed in Escherichia coli assessed as NADH production preincubated for 5 mins by fluorescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 384.46, ALogP 4.95, HBA 5, HBD 1, PSA 59.81, QED 0.48
Compound (SMILES): Cc1ccc(CNC(=O)C2CCCN2C(=O)NCc2ccccc2)cc1
InChIKey: QEIZLJSBNIQEQT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 351.45, ALogP 2.99, HBA 2, HBD 2, PSA 61.44, QED 0.87
Compound (SMILES): CCOC(=O)N1CCN(C2CC(=O)N(c3ccc(Oc4ccccc4)cc3)C2=O)CC1
InChIKey: SCYFOEMJTBMQMM-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 423.47, ALogP 2.88, HBA 6, HBD 0, PSA 79.39, QED 0.69
Compound (SMILES): COc1cc(/C=C2\N=C3CCCCCN3C2=O)ccc1O
InChIKey: UVFSUSSIXDOCCM-XFXZXTDPSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase. (Class of assay: confirmatory) [Related pubchem assays: 1512, 518 ]
Measurement: IC50 = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 286.33, ALogP 2.56, HBA 4, HBD 1, PSA 62.13, QED 0.85
Compound (SMILES): COc1ccc(-n2c3c(cc(C(=O)N4CCC(C)CC4)c2=O)C(=O)CC(C)(C)C3)cc1
InChIKey: WNZMEDGZLCCGJF-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 422.53, ALogP 3.87, HBA 5, HBD 0, PSA 68.61, QED 0.75
Compound (SMILES): Oc1c([C@H](Nc2ccccn2)c2ccccc2)ccc2cccnc12
InChIKey: WHPVVFZPXKODBB-LJQANCHMSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 327.39, ALogP 4.54, HBA 4, HBD 2, PSA 58.04, QED 0.58
Compound (SMILES): COc1ccc(Cn2c(C)c(C)c(C#N)c2NC(=O)Nc2cccc(Cl)c2)cc1
InChIKey: VCSLESUINQAAOP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 408.89, ALogP 5.33, HBA 4, HBD 2, PSA 79.08, QED 0.6
Compound (SMILES): Cc1nn(Cc2ccc(C(=O)Nc3nc4c(C)cccc4s3)o2)c(C)c1Br
InChIKey: RWIYVFPCCXXEOT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 445.34, ALogP 5.07, HBA 6, HBD 1, PSA 72.95, QED 0.48
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(NCC2COc3ccccc3O2)c([N+](=O)[O-])c1
InChIKey: DMHJOHFMIYQRGK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 393.42, ALogP 2.1, HBA 7, HBD 1, PSA 111.01, QED 0.59
Compound (SMILES): COc1ccc(-n2c(C)cc(/C=C3\SC(=S)NC3=O)c2C)cc1
InChIKey: SCBCFUZZZPEIDZ-DHDCSXOGSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 344.46, ALogP 3.59, HBA 5, HBD 1, PSA 43.26, QED 0.68
Compound (SMILES): CCN(CC)CC(C)CNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21
InChIKey: GPAVFDJWCMCJME-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 498.67, ALogP 1.24, HBA 7, HBD 1, PSA 99.26, QED 0.52
Compound (SMILES): NC(=O)c1nsnc1-c1ccccc1O
InChIKey: ADGXVMUQUSDNCC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 221.24, ALogP 1.01, HBA 5, HBD 2, PSA 89.1, QED 0.79
Compound (SMILES): N#Cc1c(-c2ccco2)cc(-c2cccnc2)nc1N
InChIKey: PLQOCFCZGKOKCP-UHFFFAOYSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Green Fluorophore). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 262.27, ALogP 2.86, HBA 5, HBD 1, PSA 88.73, QED 0.77
Compound (SMILES): O=C(NC(=S)NC1CCCC1)c1ccccc1Br
InChIKey: QFDWUHFENXGASD-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 327.25, ALogP 3, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): COc1ccc(C(c2c(O)cc(C)oc2=O)c2c(O)cc(C)oc2=O)cc1
InChIKey: SKBKYSWCKDUCNN-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 1450.22 nM (pChEMBL 5.840000152587891)
Descriptors: MW 370.36, ALogP 2.81, HBA 7, HBD 2, PSA 110.11, QED 0.73
Compound (SMILES): Cc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)Nc3ccc4c(c3)OCO4)=C2)cc1
InChIKey: DFADCQLCXYMQHM-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69509 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 399.43, ALogP 2.23, HBA 5, HBD 1, PSA 97.3, QED 0.85
Compound (SMILES): O=C(Nc1ccccc1N1CCN(c2ccccc2)CC1)c1cccc(F)c1
InChIKey: ORAARQDOHVSIAU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 375.45, ALogP 4.4, HBA 3, HBD 1, PSA 35.58, QED 0.73
Compound (SMILES): CCOC(=O)N1CCN(C(=O)COc2cccc3c2CCN(Cc2ccccc2F)C3=O)CC1
InChIKey: CYGYFRGDAFDKQF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 469.51, ALogP 2.7, HBA 5, HBD 0, PSA 79.39, QED 0.65
Compound (SMILES): O=C(CC1C(=O)N(c2ccc(Cl)cc2)C(=S)N1CCc1ccncc1)Nc1ccc(F)cc1
InChIKey: ZYOPHNLIMLMZHQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) [Related pubchem assays: 887 (primary qHTS assay for 15hLO-1)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 482.97, ALogP 4.45, HBA 4, HBD 1, PSA 65.54, QED 0.5
Compound (SMILES): CCCOc1ccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)cc1
InChIKey: LFWSAMPENLOPQA-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 458.47, ALogP 5.3, HBA 7, HBD 1, PSA 106.01, QED 0.37
Compound (SMILES): Cc1ccc(CNC(=O)CCNC(=O)c2ccco2)cc1
InChIKey: GBRAWNPMQJCKCB-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 286.33, ALogP 2.02, HBA 3, HBD 2, PSA 71.34, QED 0.85
Compound (SMILES): O=C(COC(=O)CN1C(=O)c2ccccc2C1=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: JNADYCILFUQYCA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 471.49, ALogP 1.25, HBA 7, HBD 1, PSA 130.16, QED 0.48
Compound (SMILES): CCC(c1nnnn1C(C)(C)C)N1CCN(c2cc(Cl)ccc2C)CC1
InChIKey: BCVQJQQTPWRCME-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 376.94, ALogP 3.66, HBA 6, HBD 0, PSA 50.08, QED 0.81
Compound (SMILES): CC1=C(C#N)c2nc(N)c(C#N)c(C)c2/C1=C\c1ccc(C)cc1
InChIKey: MBYDLAPKIMBAJI-NVNXTCNLSA-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 312.38, ALogP 4, HBA 4, HBD 1, PSA 86.49, QED 0.86
Compound (SMILES): COc1cc(-c2nc3n(n2)C(c2cccc(OC)c2OC)C2=C(O)CCCC2=N3)cc(OC)c1OC
InChIKey: SGDBTXNIZXDANF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 492.53, ALogP 4.66, HBA 10, HBD 1, PSA 109.45, QED 0.51
Compound (SMILES): CCOc1ccc(-n2nc(CO)c(C(=O)NCc3cccnc3)n2)cc1
InChIKey: WJVPUKAJPWZWQP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 353.38, ALogP 1.48, HBA 7, HBD 2, PSA 102.16, QED 0.67
Compound (SMILES): Cc1cc2nc(CCN(Cc3cccnc3)C(S)=Nc3ccccc3)[nH]c2cc1C
InChIKey: ANPNRLKOCVJDFZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 415.57, ALogP 5.24, HBA 3, HBD 2, PSA 57.17, QED 0.26
Compound (SMILES): CCOc1ccc(NC(=O)Cn2nc(-c3ccccc3Cl)n(CC)c2=S)cc1
InChIKey: DXJNMCAGRBCYBR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 416.93, ALogP 4.79, HBA 6, HBD 1, PSA 61.08, QED 0.56
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)cc1
InChIKey: WFAFFUJWPSNJSK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 460.33, ALogP 5.76, HBA 4, HBD 1, PSA 63.99, QED 0.39
Compound (SMILES): CCCC(CCC)C(=O)Nc1cc(-c2cn3cccnc3n2)ccc1OC
InChIKey: USEFUPOKYLJECA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 366.47, ALogP 4.56, HBA 5, HBD 1, PSA 68.52, QED 0.63
Compound (SMILES): COCCNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2C
InChIKey: WGVIVONLYOPDGA-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 320.37, ALogP 1.35, HBA 4, HBD 1, PSA 75.71, QED 0.84
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccc(Cl)cc2Cl)NC(=O)N1CCCCCC(=O)O
InChIKey: CJIIGLXHMDIYIQ-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 505.4, ALogP 5.72, HBA 4, HBD 2, PSA 95.94, QED 0.32
Compound (SMILES): COc1cccc(-c2cc(C(F)(F)F)nc(S(C)(=O)=O)n2)c1
InChIKey: BTZRRXDIXARGNS-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.3, ALogP 2.57, HBA 5, HBD 0, PSA 69.15, QED 0.81
Compound (SMILES): Cc1ccccc1OCCn1c(S)nc2ccccc21
InChIKey: WAJOCBKNQLEAES-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 284.38, ALogP 3.71, HBA 4, HBD 1, PSA 27.05, QED 0.74
Compound (SMILES): COc1ccc(C2C=C(c3cccs3)Nc3nc(CCCO)nn32)cc1
InChIKey: YPLPGSZVPMGWIP-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 368.46, ALogP 3.33, HBA 7, HBD 2, PSA 72.2, QED 0.7
Compound (SMILES): CCOc1ccc(-c2cc(CCCC(=O)N3CCN(c4ccc(OC)cc4)CC3)no2)cc1
InChIKey: YKMJHDFOXVJQOG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 449.55, ALogP 4.42, HBA 6, HBD 0, PSA 68.04, QED 0.48
Compound (SMILES): CCN(CC)CC(=O)Nc1ccc(C)cc1Br
InChIKey: HMMVNEPXUMQXDQ-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 299.21, ALogP 3.04, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): O=C(NCCSc1ccc(Cl)cc1)c1ccco1
InChIKey: OMLUEHZHOBWKTG-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 281.76, ALogP 3.46, HBA 3, HBD 1, PSA 42.24, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)Nn2c(N)c(S(=O)(=O)c3ccc(C)cc3)c3nc4ccccc4nc32)cc1
InChIKey: JOSSPANFQDASPR-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 471.54, ALogP 4, HBA 7, HBD 2, PSA 119.97, QED 0.41
Compound (SMILES): O=C1c2ccccc2C(=O)C12OC2c1cccc2ccccc12
InChIKey: HQOXAKDEPRGBGD-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 300.31, ALogP 3.73, HBA 3, HBD 0, PSA 46.67, QED 0.51
Compound (SMILES): Cc1ccc(Nc2nc(N)nc(CSc3nnnn3-c3ccccc3)n2)cc1
InChIKey: KDHSAWQWGCUYHU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 391.46, ALogP 2.77, HBA 10, HBD 2, PSA 120.32, QED 0.48
Compound (SMILES): O=C(CSc1nnnn1-c1ccccc1)N1CCc2ccccc21
InChIKey: ZMKBZNXBVRHHDC-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 337.41, ALogP 2.34, HBA 6, HBD 0, PSA 63.91, QED 0.68
Compound (SMILES): COCCCN=C(S)NN=C(S)Nc1ccc(F)cc1F
InChIKey: KCLKONKWEVNYSG-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 334.42, ALogP 2.49, HBA 3, HBD 4, PSA 58.01, QED 0.21
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCc4ccccn4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: CZNPHHJXTMHBIH-TZHCILSOSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 632.76, ALogP 4.94, HBA 7, HBD 0, PSA 93.97, QED 0.24
Compound (SMILES): O=C(/C=C/c1cccc(F)c1)N1CCc2ccccc21
InChIKey: JPEUGQIVTFFHNF-CMDGGOBGSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 267.3, ALogP 3.43, HBA 1, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): COCCCN1C(=O)C(O)=C(C(=O)c2ccco2)C1c1ccc(Br)cc1
InChIKey: VYPMDAJDBMWRSE-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 420.26, ALogP 3.66, HBA 5, HBD 1, PSA 79.98, QED 0.55
Compound (SMILES): CCOC(=O)C1Cn2c(nc3c(c2=O)C(C)(CC)Cc2ccccc2-3)S1
InChIKey: WCHYMZBLYFSEHW-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 370.47, ALogP 3.17, HBA 6, HBD 0, PSA 61.19, QED 0.61
Compound (SMILES): Cc1cc(C)n2nc(-c3ccccc3)cc2n1
InChIKey: AZWWKRAUFGDLEV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 223.28, ALogP 3.01, HBA 3, HBD 0, PSA 30.19, QED 0.63
Compound (SMILES): Oc1c(C(c2cccs2)N2CCOCC2)sc2ncnn12
InChIKey: YVOKETXNMLNVRD-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 322.42, ALogP 1.98, HBA 8, HBD 1, PSA 62.89, QED 0.8
Compound (SMILES): CC(=O)NCCNc1nc(-c2ccccc2CN(C)C)nc2ccccc12
InChIKey: PNCVBVHPMXYCQT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 363.47, ALogP 2.91, HBA 5, HBD 2, PSA 70.15, QED 0.63