lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(N(C)C(=O)CCS(=O)(=O)c2cccc3nonc23)c(OC)c1
InChIKey: FEVPVRSNVXVJME-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 405.43, ALogP 2.07, HBA 8, HBD 0, PSA 111.83, QED 0.59
Compound (SMILES): Cc1cc2cc(C(c3nnnn3Cc3ccco3)N3CCc4ccccc43)c(O)nc2cc1C
InChIKey: BUCSZWZOUSTLKE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 452.52, ALogP 4.34, HBA 8, HBD 1, PSA 93.1, QED 0.42
Compound (SMILES): CC(=O)Nc1nc(-c2ccccc2)ns1
InChIKey: XIYDDBUZDPBBLE-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 219.27, ALogP 2.16, HBA 4, HBD 1, PSA 54.88, QED 0.84
Compound (SMILES): COc1cccc(NC(=O)/C(C#N)=C\c2cn(Cc3ccc(Cl)cc3)c3ccccc23)c1
InChIKey: QRMBWUULCXZWMS-UYRXBGFRSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 441.92, ALogP 5.9, HBA 4, HBD 1, PSA 67.05, QED 0.3
Compound (SMILES): Cc1occc1-c1nnc(SCc2nc3ccccc3c(=O)n2CC#N)n1C
InChIKey: DRRYSWZNUITYJY-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 392.44, ALogP 2.91, HBA 9, HBD 0, PSA 102.53, QED 0.48
Compound (SMILES): CCCN(C(=O)c1ccco1)c1nnc(-c2ccccc2C)s1
InChIKey: BKEPCYMTUMANSV-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 327.41, ALogP 4.16, HBA 5, HBD 0, PSA 59.23, QED 0.71
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC)cc2OC)c2ccc(Cl)cc2)cc1
InChIKey: SDLXAQPZYCUQRP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 490.97, ALogP 4.2, HBA 6, HBD 1, PSA 94.17, QED 0.48
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(OC(=O)C(C)N3C(=O)c4ccccc4C3=O)cc21
InChIKey: DEMJJYFBHAUQOA-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 390.44, ALogP 3.88, HBA 5, HBD 1, PSA 75.71, QED 0.49
Compound (SMILES): Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(Br)o4)cc3)CC2)cc1
InChIKey: CJZDEGVVGQBGSJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 468.35, ALogP 4.57, HBA 4, HBD 1, PSA 65.79, QED 0.61
Compound (SMILES): CC(C)c1nc2sc3c(S)ncnc3c2c2c1CCC2
InChIKey: QKMABHWGFYVEHK-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: PUBCHEM_BIOASSAY: Dose response biochemical high throughput screening assay for inhibitors of the p97 ATPase. (Class of assay: confirmatory) [Related pubchem assays: 1481, 1517 ]
Measurement: IC50 = 42210 nM (pChEMBL 4.380000114440918)
Descriptors: MW 301.44, ALogP 4.14, HBA 5, HBD 1, PSA 38.67, QED 0.54
Compound (SMILES): Cc1c(C(=O)NCCCN2CCCC2=O)oc2ccccc12
InChIKey: IWFQKFCMKSPZKG-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 300.36, ALogP 2.48, HBA 3, HBD 1, PSA 62.55, QED 0.86
Compound (SMILES): COc1ccc(Cl)cc1N=C(S)NNC(=O)C1(C)CC1(Cl)Cl
InChIKey: DVJUIESPHLXJBC-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 382.7, ALogP 3.47, HBA 3, HBD 3, PSA 62.72, QED 0.25
Compound (SMILES): COC(=O)CC1SC(=O)NC1=Nc1cccc(C)c1
InChIKey: UZQRJFULWWCONO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 278.33, ALogP 2.41, HBA 5, HBD 1, PSA 67.76, QED 0.86
Compound (SMILES): COc1cccc(C(=O)Nc2nc(-c3nnn(-c4ccccc4C(F)(F)F)c3C)ns2)c1
InChIKey: XUDSCXNFRSWGJM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 460.44, ALogP 4.37, HBA 8, HBD 1, PSA 94.82, QED 0.48
Compound (SMILES): CCC(C)NC(=O)c1ccc2nc(Cc3ccc(OC)cc3)oc2c1
InChIKey: JQSHOVCXGXFSRU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 338.41, ALogP 3.96, HBA 4, HBD 1, PSA 64.36, QED 0.74
Compound (SMILES): CC(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2Cl)CC1
InChIKey: QTEYXGUOISQTCJ-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 420.85, ALogP 3.4, HBA 6, HBD 1, PSA 108.93, QED 0.59
Compound (SMILES): O=C(OCCCCN1C(=O)c2ccccc2C1=O)c1ccc(Br)o1
InChIKey: FGJXKVLFYXLEPQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 392.21, ALogP 3.28, HBA 5, HBD 0, PSA 76.82, QED 0.43
Compound (SMILES): COc1ccccc1Cn1nnc2c(O)nc(C3CCN(C(=O)c4ccc(F)cc4)CC3)nc21
InChIKey: TWFPEAYPXUGXFG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 462.49, ALogP 3.14, HBA 8, HBD 1, PSA 106.26, QED 0.49
Compound (SMILES): COCCNC(=O)CCCn1c(=O)c2ccccc2n(CC(=O)NCCC2=CCCCC2)c1=O
InChIKey: VNRAGNKWAFBPTQ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 470.57, ALogP 1.71, HBA 7, HBD 2, PSA 111.43, QED 0.36
Compound (SMILES): Cc1cccc(C)c1NC(=O)CSc1nc(O)c2ccccc2n1
InChIKey: FFNHWGIAKPSZGE-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 339.42, ALogP 3.68, HBA 5, HBD 2, PSA 75.11, QED 0.56
Compound (SMILES): Cc1ccc(C(=O)NCc2ccc(Cl)c(Cl)c2)o1
InChIKey: RPJQDUYUKGYMTH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 284.14, ALogP 3.82, HBA 2, HBD 1, PSA 42.24, QED 0.93
Compound (SMILES): COc1cc(-c2nc(-c3ccc(Br)o3)no2)cc(OC)c1OC
InChIKey: CRWWHWUJFIPOFN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.18, ALogP 3.78, HBA 7, HBD 0, PSA 79.75, QED 0.67
Compound (SMILES): CCS(=O)(=O)Nc1c(C(=O)O)[nH]c2ccccc12
InChIKey: GXMGHRXSPRBGDT-UHFFFAOYSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: PUBCHEM_BIOASSAY: Trypsin Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 268.29, ALogP 1.63, HBA 3, HBD 3, PSA 99.26, QED 0.78
Compound (SMILES): O=C1NC(=S)N/C1=C\c1cccc([N+](=O)[O-])c1
InChIKey: YLAMPWFIFGRNCQ-YVMONPNESA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 249.25, ALogP 0.94, HBA 4, HBD 2, PSA 84.27, QED 0.35
Compound (SMILES): O=C1CC(c2ccco2)CC(=O)C1=CNCCN1CCNCC1
InChIKey: GUCSOEDMRXRYKW-OWBHPGMISA-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 317.39, ALogP 0.67, HBA 6, HBD 2, PSA 74.58, QED 0.47
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)c2nonc12)C1CCCC1
InChIKey: NVXQCCGQEMCEFB-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 316.36, ALogP 2.19, HBA 6, HBD 1, PSA 80.49, QED 0.93
Compound (SMILES): CCc1cc(-c2onc(C)c2-c2cscn2)c(O)cc1OC
InChIKey: NUAKJUKTOONQTL-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 316.38, ALogP 4.05, HBA 6, HBD 1, PSA 68.38, QED 0.79
Compound (SMILES): C[C@@H](C(=O)O)c1ccc(C(=O)c2ccccc2)s1
InChIKey: GUHPRPJDBZHYCJ-SECBINFHSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 260.31, ALogP 3.17, HBA 3, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): Cc1cccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)c1
InChIKey: DYHLHHSTTAVBGH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 439.56, ALogP 3.95, HBA 4, HBD 2, PSA 78.51, QED 0.59
Compound (SMILES): Cc1oc(-c2ccccc2F)nc1CS(=O)(=O)CC(=O)NCCCc1ccccc1
InChIKey: MJRASOHMCHCRRI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 430.5, ALogP 3.45, HBA 5, HBD 1, PSA 89.27, QED 0.53
Compound (SMILES): CCOc1ccc(N2CC(C(=O)Oc3ccccc3)CC2=O)cc1
InChIKey: WDDQRXNRRRYSIR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 325.36, ALogP 3.04, HBA 4, HBD 0, PSA 55.84, QED 0.63
Compound (SMILES): CCOc1ccc2ncc(S(=O)(=O)c3ccccc3)c(N3CCC4(CC3)OCCO4)c2c1
InChIKey: GVGAVWCJDRNBPC-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 454.55, ALogP 3.81, HBA 7, HBD 0, PSA 77.96, QED 0.58
Compound (SMILES): Cc1ccc(C2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)o1
InChIKey: CHYAWOBIEIQERL-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 396.44, ALogP 2.5, HBA 6, HBD 1, PSA 83.22, QED 0.76
Compound (SMILES): Cc1ccc[n+](CC(=O)Nc2ccc([N+](=O)[O-])cc2)c1.[Cl-]
InChIKey: GEAQQCZXTVHQGC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 272.28, ALogP 1.83, HBA 3, HBD 1, PSA 76.12, QED 0.52
Compound (SMILES): C=CCC1(N(C(C)=O)c2ccccc2)CCCCC1
InChIKey: KOTVTQGXUGEEQL-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 257.38, ALogP 4.32, HBA 1, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): Cc1ccc(-c2nnn3c2nc(NCCc2ccc(S(N)(=O)=O)cc2)c2ccccc23)cc1
InChIKey: GXEHDKDVKTUCMK-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 458.55, ALogP 3.55, HBA 7, HBD 2, PSA 115.27, QED 0.4
Compound (SMILES): Cc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2ccco2)cc1C
InChIKey: ZMDSSILKXYFOIP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 387.55, ALogP 3.82, HBA 4, HBD 1, PSA 40.88, QED 0.73
Compound (SMILES): COc1cccc(-c2ccc3c(N)c(C(=O)c4ccc(Cl)cc4)sc3n2)c1
InChIKey: IZCMACDQBZGQDX-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 394.88, ALogP 5.44, HBA 5, HBD 1, PSA 65.21, QED 0.47
Compound (SMILES): O=c1oc2cc(/N=C\c3ccc4c(c3)OCO4)ccc2c2ccccc12
InChIKey: VQEBKHUPMSDMKM-JJFYIABZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 343.34, ALogP 4.43, HBA 5, HBD 0, PSA 61.03, QED 0.31
Compound (SMILES): CN(Cc1ccccc1)C(=O)COC(=O)c1cc(NS(=O)(=O)c2cccs2)ccc1O
InChIKey: JUTYXHWEWRCTBT-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 460.53, ALogP 3.07, HBA 7, HBD 2, PSA 113.01, QED 0.39
Compound (SMILES): COc1cc(OC)nc(-n2ncc(Br)c(Br)c2=O)n1
InChIKey: IBDYVAJRWQQXGO-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 392.01, ALogP 1.56, HBA 7, HBD 0, PSA 79.13, QED 0.79
Compound (SMILES): COc1cccc(C(=O)Nc2nnc(-c3ccccc3)s2)c1
InChIKey: SRBXNAFKQVQWBJ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 311.37, ALogP 3.47, HBA 5, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): CCN1CCN(C(c2cc3cccc(C)c3nc2O)c2nnnn2Cc2ccccc2)CC1
InChIKey: SGWOYAKREXNCGQ-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 443.56, ALogP 3.01, HBA 8, HBD 1, PSA 83.2, QED 0.49
Compound (SMILES): O=C(Cn1nnc(-c2ccc(CN3CCOCC3)cc2)n1)NC1CCCCC1
InChIKey: RZODHAHFOIQXML-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 384.48, ALogP 1.62, HBA 7, HBD 1, PSA 85.17, QED 0.81
Compound (SMILES): O=C(C1=NN[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]12)c1ccc2ccccc2n1
InChIKey: UGDMUQYECPGTMW-AEFFLSMTSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 = 47900 nM (pChEMBL 4.320000171661377)
Descriptors: MW 438.37, ALogP 2.95, HBA 6, HBD 1, PSA 91.73, QED 0.5
Compound (SMILES): COc1ccc(OC)c2nc(O)c(CCNS(=O)(=O)c3ccc(Cl)cc3)cc12
InChIKey: NZEHRWOCFWHUTM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 422.89, ALogP 3.13, HBA 6, HBD 2, PSA 97.75, QED 0.61
Compound (SMILES): Cc1cccc(NC(=O)CN2C(S)=NC(C)(C)CC2C)c1C
InChIKey: PQXDANXVAMTBSF-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 319.47, ALogP 3.4, HBA 3, HBD 2, PSA 44.7, QED 0.84
Compound (SMILES): COCC(=O)OC/C(O)=C(\C#N)c1nc2ccccc2[nH]1
InChIKey: JXYHCUXGMMMCIG-XFXZXTDPSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 287.28, ALogP 1.55, HBA 6, HBD 2, PSA 108.23, QED 0.49
Compound (SMILES): COc1ccc(C(=O)Nc2cc(-c3ccc(C)cc3)no2)cc1
InChIKey: LGYAQCPVTAEBRK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 308.34, ALogP 3.91, HBA 4, HBD 1, PSA 64.36, QED 0.79
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2cc3cc(C)ccc3[nH]2)CC1
InChIKey: OBVXYQJYJVWPTB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 314.39, ALogP 2.89, HBA 3, HBD 1, PSA 62.4, QED 0.89
Compound (SMILES): O=C(Nc1ccccc1)c1ccn(C(=O)c2ccccc2Cl)n1
InChIKey: YUUQESQLGBFGFM-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 325.76, ALogP 3.48, HBA 4, HBD 1, PSA 63.99, QED 0.8
Compound (SMILES): CN(C)C(C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1
InChIKey: WPRWLNGREONOHC-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 323.22, ALogP 4.23, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): CCOC(=O)/C(C#N)=C1/C(=O)N(Cc2ccccc2)c2ccccc21
InChIKey: ILSBZJQRTQRMSR-FBMGVBCBSA-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 332.36, ALogP 3.07, HBA 4, HBD 0, PSA 70.4, QED 0.49
Compound (SMILES): O=Cc1cc2ccccc2nc1SCc1ccc(Cl)cc1
InChIKey: XTBIXBKCIIFYDT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 313.81, ALogP 4.99, HBA 3, HBD 0, PSA 29.96, QED 0.5
Compound (SMILES): CCOc1ccc(C(=O)NCC(=O)OCC(=O)c2ccc3c(c2)-c2ccccc2C3)cc1
InChIKey: RBKZERXXLBFHKS-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 429.47, ALogP 3.81, HBA 5, HBD 1, PSA 81.7, QED 0.34
Compound (SMILES): Cl.O=C(CSc1nc2cc(Cl)ccc2[nH]1)c1cccs1
InChIKey: SUGRZCHMAZNZSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 308.82, ALogP 4.25, HBA 4, HBD 1, PSA 45.75, QED 0.58
Compound (SMILES): COc1ccccc1NC(=O)c1c(O)nc2ccccc2c1O
InChIKey: OUFKQFZKTTUCAV-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 310.31, ALogP 2.91, HBA 5, HBD 3, PSA 91.68, QED 0.69
Compound (SMILES): O=C(NC1CC1)C1=C[C@H](c2ccc(C(F)(F)F)cc2)C[C@H](OCc2ccc(CO)cc2)O1
InChIKey: YJYRQWHMDULZNH-PGRDOPGGSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 447.45, ALogP 4.41, HBA 4, HBD 2, PSA 67.79, QED 0.66
Compound (SMILES): Cn1c2ccccc2c2ncn(CCN3CCOCC3)c(=O)c21
InChIKey: LKIDHUIANWWGJF-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 312.37, ALogP 1.22, HBA 6, HBD 0, PSA 52.29, QED 0.73
Compound (SMILES): C[N+](C)(C)CCOC(=O)C1(c2ccccc2)CCCC1.[I-]
InChIKey: AAMITCXQIDJONO-UHFFFAOYSA-M
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 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 276.4, ALogP 2.75, HBA 2, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): Cc1nnc(SCC(=O)N2CCc3ccccc3C2)n1-c1ccccc1
InChIKey: PUZQNEVRECOLEZ-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 364.47, ALogP 3.25, HBA 5, HBD 0, PSA 51.02, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)CSc2nc(-c3ccco3)nc3cc(=O)[nH]n23)cc1
InChIKey: NOZYTIPPKBZBNJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 397.42, ALogP 2.42, HBA 8, HBD 2, PSA 114.52, QED 0.48
Compound (SMILES): O=C(c1cc2c(s1)-c1ccccc1OC2)N1CCN(c2ccccn2)CC1
InChIKey: SWNLUOIJTNDTLA-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 377.47, ALogP 3.66, HBA 5, HBD 0, PSA 45.67, QED 0.68
Compound (SMILES): Cc1ccc(C2=NC3(CCCCC3)N=C2SCC(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIKey: IFFQLQGGMHZFMF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 449.58, ALogP 5, HBA 6, HBD 1, PSA 72.28, QED 0.71
Compound (SMILES): CC1(C)Nc2ccc(O)cc2-c2c1ssc2=S
InChIKey: AWGMTNPSUKZUHK-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 281.43, ALogP 4.57, HBA 5, HBD 2, PSA 32.26, QED 0.42
Compound (SMILES): Cc1ccc(-n2nc(C)c(NC(=O)CCl)c2C)cc1
InChIKey: KGFGQTIOBSNTKL-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 277.76, ALogP 2.97, HBA 3, HBD 1, PSA 46.92, QED 0.88
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(F)cc3)on2)CC1
InChIKey: LHLJXUZGMNHCRG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 381.41, ALogP 3.45, HBA 5, HBD 0, PSA 58.81, QED 0.69
Compound (SMILES): CCCCCCCSc1nsc(N)n1
InChIKey: SJNIJKHTTZEWSW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 231.39, ALogP 3.18, HBA 5, HBD 1, PSA 51.8, QED 0.58
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1cccc(NC(=O)c2ccco2)c1
InChIKey: HOHUGZHQIGJFRV-MDZDMXLPSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 377.36, ALogP 4.09, HBA 5, HBD 2, PSA 114.48, QED 0.38
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1cc(-c2ccncc2)nc2ccccc12
InChIKey: DKVIBLAUVJJODE-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 369.38, ALogP 4.28, HBA 5, HBD 1, PSA 73.34, QED 0.58
Compound (SMILES): CN1C(=O)c2ccccc2Sc2ccc(NC(=O)COc3ccc(Cl)cc3)cc21
InChIKey: WYRFTXBUDSVBKR-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 424.91, ALogP 5.1, HBA 4, HBD 1, PSA 58.64, QED 0.63
Compound (SMILES): CCc1cc2c(nc1CC)CCN(CC/C(C)=N/O[C@@H](C)c1cc(-c3c(C)cc(C)cc3C)no1)C2
InChIKey: JLMGXXOJWVMRFD-JZRQUBEPSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 488.68, ALogP 6.69, HBA 6, HBD 0, PSA 63.75, QED 0.25
Compound (SMILES): Cc1ccc(S(=O)(=O)N(c2ccc(C)c(C)c2)c2ccccn2)cc1
InChIKey: IRFCJTUBKMROGM-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 352.46, ALogP 4.53, HBA 3, HBD 0, PSA 50.27, QED 0.69
Compound (SMILES): CCn1nc([N+](=O)[O-])c(C(C#N)c2nc3cc(C(F)(F)F)ccc3s2)c(Cl)c1=O
InChIKey: SCGVTAZSAALBIZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 443.79, ALogP 4.11, HBA 8, HBD 0, PSA 114.71, QED 0.44
Compound (SMILES): Cc1cc(O)n2nc(-c3ccc(F)cc3)nc2n1
InChIKey: SPQGHYCTUDLCJC-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 244.23, ALogP 1.94, HBA 5, HBD 1, PSA 63.31, QED 0.71
Compound (SMILES): O=c1c2cc3c(cc2[nH]c(=S)n1Cc1ccco1)OCO3
InChIKey: XHOYFNUWCBMLAH-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 302.31, ALogP 2.43, HBA 6, HBD 1, PSA 69.39, QED 0.74
Compound (SMILES): O=C1c2ccccc2N2C(=O)c3ccccc3[C@H]2N1c1ccccc1
InChIKey: MUXMMHQBAPZLMA-IBGZPJMESA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 326.36, ALogP 4.01, HBA 2, HBD 0, PSA 40.62, QED 0.68
Compound (SMILES): COC(=O)C(CC(C)C)NC(=O)c1cc(OC)c(OC)c(OC)c1
InChIKey: UJQHKVFHTXFWLE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of SGRG-K(Ac)-GG-K(Ac)-GLGK(Ac)-GGA-K(Ac)-RHRKVGG-K(Biotin) binding to N-terminal 6xHis-tagged human BRD4 bromodomain 1 expressed in Escherichia coli BL21 (DE3) preincubated for 10 mins followed by peptide addition and measured after 10 mins by AlphaScreen assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 339.39, ALogP 2.03, HBA 6, HBD 1, PSA 83.09, QED 0.73
Compound (SMILES): CCN(CC)C1=CC2=CC(=C(C#N)C#N)CCC2CC1
InChIKey: SEHCKGOTERBVPZ-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Epi-absorbance-based dose response assay for common IMP-1 and VIM-2 inhibitors: biochemical high throughput screening assay to identify inhibitors of VIM-2 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 = 2396 nM (pChEMBL 5.619999885559082)
Descriptors: MW 267.38, ALogP 3.69, HBA 3, HBD 0, PSA 50.82, QED 0.73
Compound (SMILES): Cc1cc(N2CCCC2)c(C)cc1C=O
InChIKey: IAYYUJCKCOLIAQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 203.28, ALogP 2.72, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCOc1ccc(C(=O)Nc2nccs2)cc1[N+](=O)[O-]
InChIKey: ANSLSYSYRAEXOT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 293.3, ALogP 2.7, HBA 6, HBD 1, PSA 94.36, QED 0.68
Compound (SMILES): Cc1ccccc1C(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)N(C)C(C)C)cc2)CC1
InChIKey: LOZIAGRABLPRLS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 457.6, ALogP 3.51, HBA 4, HBD 1, PSA 86.79, QED 0.72
Compound (SMILES): Cc1cc(=O)oc2cc(N3C(=O)CC(Cc4ccccc4)C3=O)ccc12
InChIKey: SXHLETXTEPUSIA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 347.37, ALogP 3.22, HBA 4, HBD 0, PSA 67.59, QED 0.54
Compound (SMILES): CC1(C(=O)OCC(=O)Nc2ccccc2)CC1(Cl)Cl
InChIKey: PQWUIQVMMQXYIH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 302.16, ALogP 2.75, HBA 3, HBD 1, PSA 55.4, QED 0.69
Compound (SMILES): CCOc1ccc(CCN2C(=O)C3C4C=CC(C4)C3C2=O)cc1OCC
InChIKey: CEMDJRXKJDUJQM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 355.43, ALogP 2.83, HBA 4, HBD 0, PSA 55.84, QED 0.56
Compound (SMILES): COc1cccc2oc3cc(C#CC4(O)CCCCC4)ccc3c(=O)c12
InChIKey: DJZUUTAQHUPAFH-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 348.4, ALogP 4, HBA 4, HBD 1, PSA 59.67, QED 0.53
Compound (SMILES): Cc1cc2ccccc2c(=O)n1CC(=O)NC1CCCCCC1
InChIKey: DNFWEDLFCSVKKN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 312.41, ALogP 3.15, HBA 3, HBD 1, PSA 51.1, QED 0.89
Compound (SMILES): CCC(=O)NC1=C(Nc2ccc(N)cc2)C(=O)c2ccccc2C1=O
InChIKey: MWEUUCVMUWQDTQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 335.36, ALogP 2.5, HBA 5, HBD 3, PSA 101.29, QED 0.75
Compound (SMILES): CCCCC(=O)NC(=S)Nc1ccc(NC(=O)C(C)C)c(OC)c1
InChIKey: DXIIBMMGZHRVDL-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 351.47, ALogP 3.29, HBA 4, HBD 3, PSA 79.46, QED 0.66
Compound (SMILES): C#CCNC(=O)C1=C[C@@H](C2CC2)[C@H](CCCO)[C@@H](OCC)O1
InChIKey: GPOIXRBWWGESBD-ZQIUZPCESA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 307.39, ALogP 1.43, HBA 4, HBD 2, PSA 67.79, QED 0.67