lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2nc(NC(=O)CCn3c(=O)sc4ccccc43)sc2c1
InChIKey: QVXWZHSUCHELPF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 369.47, ALogP 4.01, HBA 6, HBD 1, PSA 63.99, QED 0.59
Compound (SMILES): CN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3sc4c(c3-c3nc5ccccc5[nH]3)CCCC4)c2)CC1
InChIKey: RFDFWTKAKKRZEK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 535.7, ALogP 4.36, HBA 6, HBD 2, PSA 98.4, QED 0.4
Compound (SMILES): COc1cc(-c2cc(C(=O)Nc3ccccc3N3CCOCC3)c3ccccc3n2)cc(OC)c1OC
InChIKey: DLZBWWCRAZDVGG-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88943
Assay: PUBCHEM_BIOASSAY: Dose response assay for compounds that inhibit KCNQ2 potassium channels on automated electrophysiological assay II. (Class of assay: confirmatory) 
Measurement: IC50  110.27 nM (pChEMBL 6.958000183105469)
Descriptors: MW 499.57, ALogP 5.02, HBA 7, HBD 1, PSA 82.15, QED 0.38
Compound (SMILES): Cc1ccc(Sc2sc(=O)n(C)c2S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: UHJSLCCWHNXEGO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 391.54, ALogP 4.05, HBA 6, HBD 0, PSA 56.14, QED 0.67
Compound (SMILES): COCCN1Cc2cccc(C(=O)NC3CCCCCC3)c2C1=O
InChIKey: XRULWVRKNKGXKL-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 330.43, ALogP 2.74, HBA 3, HBD 1, PSA 58.64, QED 0.84
Compound (SMILES): CCOC(=O)C(C)n1nc(-c2ccccc2)c2ccccc2c1=O
InChIKey: WQUUGYANKYOCNN-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 322.36, ALogP 3.19, HBA 5, HBD 0, PSA 61.19, QED 0.69
Compound (SMILES): CC(C)c1ccc(N2C(=O)CC(Sc3nc[nH]n3)C2=O)cc1
InChIKey: CGHBASCAOXAUII-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) [Related pubchem assays: 2147 (qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E)), 2421 (Probe Summary for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 316.39, ALogP 2.35, HBA 5, HBD 1, PSA 78.95, QED 0.88
Compound (SMILES): Fc1ccccc1CNc1cc(Cl)cc(Cl)c1
InChIKey: HCYZIXNJVDKZFQ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 270.13, ALogP 4.74, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): COC(=O)c1cn(C(=O)c2cc(OC)c(OC)c(OC)c2)c2ccccc12
InChIKey: UIGDCOFXFPAWNZ-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 369.37, ALogP 3.14, HBA 7, HBD 0, PSA 75.99, QED 0.64
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2F)o1)N1CCCC1
InChIKey: YTOWSDFCOMNVKQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 307.35, ALogP 2.59, HBA 5, HBD 0, PSA 59.23, QED 0.81
Compound (SMILES): Cc1ccccc1CCN(C(=O)Cn1nnc2ccccc21)C(C(=O)NC(C)(C)C)c1ccsc1
InChIKey: SZUSVQSASFLBSG-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 489.65, ALogP 4.53, HBA 6, HBD 1, PSA 80.12, QED 0.39
Compound (SMILES): O=C(N=NC1=C(O)c2cccc3cccc1c23)c1cccc(O)c1
InChIKey: PVGVBMADBWZECV-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 316.32, ALogP 4.54, HBA 4, HBD 2, PSA 82.25, QED 0.68
Compound (SMILES): O=C(NC(NC(=S)Nc1cc(Cl)ccc1Cl)C(Cl)(Cl)Cl)c1ccco1
InChIKey: WRKAGSWUZKEQOZ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 461.59, ALogP 5, HBA 3, HBD 3, PSA 66.3, QED 0.34
Compound (SMILES): COc1ccc2[nH]c(NCCO)nc2c1
InChIKey: XKIOYMIPAXOVGH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 207.23, ALogP 0.98, HBA 4, HBD 3, PSA 70.17, QED 0.7
Compound (SMILES): CCOC(=O)COc1ccc(Br)cc1/C=C\c1nc(O)nc(O)c1[N+](=O)[O-]
InChIKey: GKTPRSDDXINVGQ-HYXAFXHYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 440.21, ALogP 2.67, HBA 9, HBD 2, PSA 144.91, QED 0.38
Compound (SMILES): COc1nc(-c2ccccc2)ccc1-c1noc(C)n1
InChIKey: PDLAVARVDWEODB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 267.29, ALogP 3.12, HBA 5, HBD 0, PSA 61.04, QED 0.73
Compound (SMILES): CCOC(=O)c1cnc2ccc(C)cc2c1Nc1ccc(N2CCOCC2)cc1
InChIKey: OTKPJORJFHKENB-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 391.47, ALogP 4.3, HBA 6, HBD 1, PSA 63.69, QED 0.65
Compound (SMILES): COc1cccc(OC)c1C(=O)NC(=O)Nc1c(C)cccc1C
InChIKey: XWUBZMONFYKNON-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 328.37, ALogP 3.28, HBA 4, HBD 2, PSA 76.66, QED 0.9
Compound (SMILES): COc1cc(NC(=O)CCN2CCN(Cc3ccccc3)CC2)cc(OC)c1
InChIKey: DYKNMTQQRZKZBS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 383.49, ALogP 2.85, HBA 5, HBD 1, PSA 54.04, QED 0.76
Compound (SMILES): c1coc(Cn2c(SCc3nc4ccccc4[nH]3)nnc2-c2cnccn2)c1
InChIKey: UTAFVZLZZYEYDA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 389.44, ALogP 3.55, HBA 8, HBD 1, PSA 98.31, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N(C)CCOc1ccccc1
InChIKey: PAWSEJSEMOSLCE-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 416.54, ALogP 3.32, HBA 4, HBD 0, PSA 66.92, QED 0.69
Compound (SMILES): COCc1cc(O)nc(SCCS(=O)(=O)c2ccc(C)cc2)n1
InChIKey: FXCCZVZTAILYEQ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 354.45, ALogP 2.2, HBA 7, HBD 1, PSA 89.38, QED 0.6
Compound (SMILES): NC(=O)CC(NC(=O)c1ccc(Br)cc1)c1ccc(NCCc2ccc(F)cc2)c([N+](=O)[O-])c1
InChIKey: ZHYLQJWKQVVPSM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 529.37, ALogP 4.5, HBA 5, HBD 3, PSA 127.36, QED 0.26
Compound (SMILES): CCCc1cc(=O)oc2cc(C)c3c(C)coc3c12
InChIKey: HRPWYUDVOFMJQA-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 256.3, ALogP 4.11, HBA 3, HBD 0, PSA 43.35, QED 0.65
Compound (SMILES): CC1=C(C(=O)OCCOc2ccccc2)C(c2coc3ccccc3c2=O)C2=C(O)CCCC2=N1
InChIKey: GBJAPPMPLOVATE-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 471.51, ALogP 5.22, HBA 7, HBD 1, PSA 98.33, QED 0.39
Compound (SMILES): CC(NC(N)=O)C(=O)Nc1ccc(Cl)c(S(=O)(=O)Nc2ccc(Br)cc2)c1
InChIKey: RAKYULXOIJWUAI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 475.75, ALogP 2.9, HBA 4, HBD 4, PSA 130.39, QED 0.51
Compound (SMILES): Cc1oc(-c2cccc(Br)c2)[n+]([O-])c1C
InChIKey: YVSCNCDVQOXQAG-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 268.11, ALogP 2.96, HBA 2, HBD 0, PSA 40.08, QED 0.59
Compound (SMILES): COc1ccc(CCNC(=O)C2CC(c3ccccc3[N+](=O)[O-])=NO2)cc1
InChIKey: MDNJGICLUNZTJL-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 369.38, ALogP 2.46, HBA 6, HBD 1, PSA 103.06, QED 0.6
Compound (SMILES): c1coc(-c2ccnc(-n3cccc3)n2)c1
InChIKey: RNRUXSMPKQHGOL-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 211.22, ALogP 2.53, HBA 4, HBD 0, PSA 43.85, QED 0.65
Compound (SMILES): COC(=O)CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4ccccc4Cl)CC3)ccc21
InChIKey: PWZZGXPHIGPHHS-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 492, ALogP 2.69, HBA 6, HBD 0, PSA 87.23, QED 0.58
Compound (SMILES): COc1ccc(OC)c2sc(Cl)nc12
InChIKey: HHZVUGPLXAGVOJ-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 229.69, ALogP 2.97, HBA 4, HBD 0, PSA 31.35, QED 0.79
Compound (SMILES): CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(C(=O)OCC(=O)N(C)c2ccccc2)cc1
InChIKey: JFFHAOKDGDEJLJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 547.43, ALogP 4.47, HBA 6, HBD 1, PSA 102.01, QED 0.4
Compound (SMILES): COc1ccccc1CNS(=O)(=O)c1c(C)nc(O)nc1O
InChIKey: JBDFVTDWNWNHAT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 325.35, ALogP 0.68, HBA 7, HBD 3, PSA 121.64, QED 0.74
Compound (SMILES): CCN(CC)C(=O)c1ccccc1NS(=O)(=O)c1cccs1
InChIKey: WMQPBSZYSXOSBQ-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 338.45, ALogP 3.03, HBA 4, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): COc1ccc(C(=O)NC(=S)N(C)C2CCCCC2)cc1
InChIKey: KLXLPOFFASEWNZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 306.43, ALogP 2.97, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): O=c1cc(O)oc2c1c(=O)n(-c1ccccc1)c1ccccc21
InChIKey: NKFOCHSBAZWDDK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 305.29, ALogP 2.8, HBA 5, HBD 1, PSA 72.44, QED 0.55
Compound (SMILES): Cc1ccccc1-n1nnnc1SCC(=O)Nc1ccc(N2CCN(C)CC2)cc1
InChIKey: PKIAUCRJEVBZGX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 423.55, ALogP 2.45, HBA 8, HBD 1, PSA 79.18, QED 0.61
Compound (SMILES): COc1ccc(NC(=O)NNC(=O)c2cc(C3CC3)nc3ccccc23)c(OC)c1
InChIKey: NYRALUQPQXDCTP-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 406.44, ALogP 3.6, HBA 5, HBD 3, PSA 101.58, QED 0.56
Compound (SMILES): Cc1ccccc1OCC(=O)NNC=O
InChIKey: FHUFGHCSXHMTPW-UHFFFAOYSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 208.22, ALogP 0.15, HBA 3, HBD 2, PSA 67.43, QED 0.53
Compound (SMILES): Cc1cccc(N2CCN(C(=O)CCNS(=O)(=O)c3ccc4c(c3)CCC(=O)N4)CC2)c1C
InChIKey: FQJOSGVMDJVTFW-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 470.6, ALogP 2.21, HBA 5, HBD 2, PSA 98.82, QED 0.67
Compound (SMILES): CN(CC(=O)Nc1cccnc1)S(=O)(=O)c1cc(Cl)ccc1Cl
InChIKey: XWISOOCATLZOMD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 374.25, ALogP 2.65, HBA 4, HBD 1, PSA 79.37, QED 0.87
Compound (SMILES): Cc1ccc(CC(=O)NCC[S+]([O-])c2ccc(C)cc2)cc1
InChIKey: JAZMRNGJXPWZJO-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 315.44, ALogP 2.77, HBA 2, HBD 1, PSA 52.16, QED 0.83
Compound (SMILES): O=C(CNC(=O)c1ccco1)Nc1ccc(Cl)cc1
InChIKey: ISLISZZQYXUYMQ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 278.69, ALogP 2.3, HBA 3, HBD 2, PSA 71.34, QED 0.9
Compound (SMILES): O=C1CC(Sc2ccc(Cl)cc2)C(=O)N1Cc1ccncc1
InChIKey: XZPATAFFGAHXJP-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 332.81, ALogP 3.15, HBA 4, HBD 0, PSA 50.27, QED 0.81
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1nnc(N)s1
InChIKey: ZXNBBWOEIAOFTG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 420.54, ALogP 3.76, HBA 9, HBD 2, PSA 107.2, QED 0.44
Compound (SMILES): Cl.c1ccc(-c2nc(NCc3cccnc3)c3oc4ccccc4c3n2)cc1
InChIKey: AVTRVYMFPXMPEA-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 352.4, ALogP 5.05, HBA 5, HBD 1, PSA 63.84, QED 0.49
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(C(C)(C)C)cc3)cc2)no1
InChIKey: RYFRTWVNLVJFFS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 472.59, ALogP 4.21, HBA 6, HBD 3, PSA 113.33, QED 0.48
Compound (SMILES): CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)C1c1cccnc1
InChIKey: MBMFZXINXYCASM-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 409.44, ALogP 2.34, HBA 7, HBD 1, PSA 92.2, QED 0.7
Compound (SMILES): CC(C)(C)NC(=O)C1Cc2ccccc2CN1C(=O)Nc1ccccc1Cl
InChIKey: SHOKQOMTRKMMAE-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 385.9, ALogP 4.21, HBA 2, HBD 2, PSA 61.44, QED 0.81
Compound (SMILES): O=C(NCCCN1CCCC1)Nc1cccc2ccccc12
InChIKey: MHJAJFKAOWXGFR-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 297.4, ALogP 3.45, HBA 2, HBD 2, PSA 44.37, QED 0.83
Compound (SMILES): O=C(Nc1ccccc1)C1=C(N2CCOCC2)/C(=C/c2cccnc2)CC1
InChIKey: VRXWYORODYQQFI-OBGWFSINSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 361.44, ALogP 3.48, HBA 4, HBD 1, PSA 54.46, QED 0.91
Compound (SMILES): CC(C)NC(=O)CSC1=N/C(=C\c2ccc(Cl)c(Cl)c2)C(=O)N1c1ccccc1F
InChIKey: MCMASXMTPSVBQB-YVLHZVERSA-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 466.37, ALogP 5.13, HBA 4, HBD 1, PSA 61.77, QED 0.62
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(=O)c3cccn3c3ccccc32)c(Cl)c1
InChIKey: CHFKOIQHFUYLSP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 365.82, ALogP 3.85, HBA 4, HBD 1, PSA 55.51, QED 0.6
Compound (SMILES): CCN(CC)CCN(Cc1cc2cc(C)cc(C)c2nc1O)C(S)=NCc1ccco1
InChIKey: OSRZCDWQVLUUNG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 440.61, ALogP 4.78, HBA 5, HBD 2, PSA 65.1, QED 0.28
Compound (SMILES): O=C1C(=Cc2cccn2-c2ccc(O)cc2)C(=O)c2ccccc21
InChIKey: OUOUCHDQRGGLDH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 315.33, ALogP 3.65, HBA 4, HBD 1, PSA 59.3, QED 0.58
Compound (SMILES): COc1cccc(OCC(O)CNC2CCCC2)c1.Cl
InChIKey: HRLLHHGVTWNRJG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 265.35, ALogP 1.97, HBA 4, HBD 2, PSA 50.72, QED 0.79
Compound (SMILES): Cc1ccc(N(CN2CCCC2=O)C(=O)c2ccc(C)c(C)c2)cc1
InChIKey: WZFZOLDTYOZHGE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 336.44, ALogP 3.84, HBA 2, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): CCOC(=O)C(NC(=O)c1cccc(Cl)c1)(OCc1ccccc1)C(F)(F)F
InChIKey: KBCBMCSUXPZHID-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 415.8, ALogP 4.11, HBA 4, HBD 1, PSA 64.63, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)C1CC(=O)N(c2ccc(F)cc2)C1)C(=O)N1CCCCC1
InChIKey: MCLGDPNHILCAOR-CVMIBEPCSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 403.5, ALogP 2.72, HBA 3, HBD 1, PSA 69.72, QED 0.79
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cccc(F)c2C)cc1C(=O)N1CCOCC1
InChIKey: MGDGCLSXFGEBIM-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 408.45, ALogP 2.42, HBA 5, HBD 1, PSA 84.94, QED 0.82
Compound (SMILES): O=C(c1cnsn1)N1CCCC(Nc2ccc(F)c(F)c2)C1
InChIKey: FAPOGFMHMSPJSE-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 324.36, ALogP 2.53, HBA 5, HBD 1, PSA 58.12, QED 0.94
Compound (SMILES): CCCCOc1ccc(NC(=O)[C@@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIKey: CNFUQQBIOPGDRH-SANMLTNESA-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 527.69, ALogP 4.2, HBA 5, HBD 1, PSA 96.02, QED 0.49
Compound (SMILES): C=CCc1ccc(OCCCNCc2ccccc2)c(OC)c1.O=C(O)C(=O)O
InChIKey: PJZOQRZUZSWAGP-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 311.42, ALogP 3.98, HBA 3, HBD 1, PSA 30.49, QED 0.53
Compound (SMILES): O=C(CSc1nccc(O)n1)c1cc2ccccc2o1
InChIKey: HQTQJVIKRBXQAZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 286.31, ALogP 2.9, HBA 6, HBD 1, PSA 76.22, QED 0.45
Compound (SMILES): O=C(CCC(=O)N1CCC2(CC1)OCCO2)Nc1nnc(C(F)(F)F)s1
InChIKey: ZKMJKQPJQLWQHC-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 394.38, ALogP 1.64, HBA 7, HBD 1, PSA 93.65, QED 0.83
Compound (SMILES): CNC(=O)c1cc(C)c(-c2ccccc2)s1
InChIKey: MKDZZSRGUFKBSV-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 231.32, ALogP 3.08, HBA 2, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): Cn1c2c(c(=O)n(C)c1=O)C(c1ccc(F)cc1)C(C#N)=C(N)O2
InChIKey: ACBYBPHAAZITMX-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 328.3, ALogP 0.44, HBA 7, HBD 1, PSA 103.04, QED 0.82
Compound (SMILES): Cc1ccc(N(C(=O)C2CCCC2)C2C=CS(=O)(=O)C2)cc1C
InChIKey: DBVLHPLRTSLVEE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 333.45, ALogP 3.14, HBA 3, HBD 0, PSA 54.45, QED 0.85
Compound (SMILES): CC(C)(C)n1cc(C(=O)c2ccc3ccccc3c2O)cn1
InChIKey: QEOYVFLPZKNJGR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 294.35, ALogP 3.73, HBA 4, HBD 1, PSA 55.12, QED 0.73
Compound (SMILES): CCCc1cc(O)nc(SCC(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)n1
InChIKey: OFYQQMDBKACYET-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 495.56, ALogP 3.06, HBA 11, HBD 2, PSA 165.28, QED 0.19
Compound (SMILES): COCCCNC(=O)c1ccc2c(c1)ncn2-c1ccc(C)cc1C
InChIKey: UJHYXVITAFNEOY-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 337.42, ALogP 3.41, HBA 4, HBD 1, PSA 56.15, QED 0.7
Compound (SMILES): COc1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)o2)c1
InChIKey: XVWNCGLMSFBYDU-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 388.41, ALogP 2.33, HBA 8, HBD 2, PSA 119.49, QED 0.56
Compound (SMILES): Cc1csc2ncc(C(=O)N3CCCc4ccccc43)c(=O)n12
InChIKey: PJDWVLUTWZFGGT-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 325.39, ALogP 2.66, HBA 5, HBD 0, PSA 54.68, QED 0.69
Compound (SMILES): CCOC(=O)c1c(C)c(C(=O)Nc2ccc3c(c2)OCCO3)c(C)n1C
InChIKey: DOOHVLBOHCTQNT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 358.39, ALogP 2.84, HBA 6, HBD 1, PSA 78.79, QED 0.85
Compound (SMILES): O=C(NNC1CC(=O)N(c2ccc(F)cc2)C1=O)c1cccnc1
InChIKey: VMQQAMFXFZPEDK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 328.3, ALogP 0.79, HBA 5, HBD 2, PSA 91.4, QED 0.64
Compound (SMILES): O=C1NCCN(Cc2ccoc2)C1CC(=O)N(Cc1ccccc1)CC1CCC1
InChIKey: MYSKFNVIECILFL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 395.5, ALogP 2.8, HBA 4, HBD 1, PSA 65.79, QED 0.75
Compound (SMILES): COc1ccc(OC)c(C2C(C(C)=O)=C(O)C(=O)N2Cc2cccnc2)c1
InChIKey: RJAZDYVCKDXATO-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 368.39, ALogP 2.58, HBA 6, HBD 1, PSA 88.96, QED 0.84
Compound (SMILES): CCCCN1C(=O)NC(=O)/C(=C(/C)NCCCN(CC)CC)C1=O
InChIKey: GAPRWAMBVOZZJR-BUHFOSPRSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 338.45, ALogP 1.46, HBA 5, HBD 2, PSA 81.75, QED 0.36
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(OC)cc3)cc2)s1
InChIKey: GDKIKTIMMCUZCQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 477.59, ALogP 3.04, HBA 8, HBD 3, PSA 122.31, QED 0.44
Compound (SMILES): O=C(Nc1cc(Cl)ccc1Oc1ccccc1)c1ccc(F)cc1
InChIKey: FOVPKRIHDUYAPP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 341.77, ALogP 5.52, HBA 2, HBD 1, PSA 38.33, QED 0.68
Compound (SMILES): COCCOc1cc(-n2cccc2)c(Cl)cc1Cl
InChIKey: FVRJOWKZPUREJO-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 286.16, ALogP 3.81, HBA 3, HBD 0, PSA 23.39, QED 0.78
Compound (SMILES): CCN(CC)CCCN/C(C)=C1\C(=O)NC(=O)N(C2CCCCC2)C1=O
InChIKey: GXXZAEDMHKRVMI-JQIJEIRASA-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 364.49, ALogP 1.99, HBA 5, HBD 2, PSA 81.75, QED 0.39
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)n(CCC(=O)N2CCN(c3ccccn3)CC2)c1C
InChIKey: NIDNFNCFSHAKIW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 446.55, ALogP 3.77, HBA 6, HBD 0, PSA 67.67, QED 0.52
Compound (SMILES): CCc1ccc(C(=O)COC(=O)c2ccc(-c3nnc(-c4ccccc4)o3)cc2)cc1
InChIKey: VQUPFRLPROHLKG-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 412.45, ALogP 5.01, HBA 6, HBD 0, PSA 82.29, QED 0.31
Compound (SMILES): O=C(COC(=O)CSCC(=O)N1CCCCC1)Nc1ccc(Cl)cc1
InChIKey: FTUXZKJWMXIRTQ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 384.89, ALogP 2.57, HBA 5, HBD 1, PSA 75.71, QED 0.73
Compound (SMILES): COc1ccc(-c2noc(COc3ccc(C)c(C)c3)n2)cc1OC
InChIKey: QSZYKFOCCPSXGY-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 340.38, ALogP 3.95, HBA 6, HBD 0, PSA 66.61, QED 0.68
Compound (SMILES): CCOc1ccc(Nc2oc(Cc3ccccc3)nc2C#N)cc1
InChIKey: LQSCNVPVZMRMOS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 319.36, ALogP 4.28, HBA 5, HBD 1, PSA 71.08, QED 0.73
Compound (SMILES): Cc1sc2nc3n(c(=O)c2c1C)Cc1ccccc1-3
InChIKey: LJMSKGBTIJHIKD-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 268.34, ALogP 3.1, HBA 4, HBD 0, PSA 34.89, QED 0.49
Compound (SMILES): ClC1(Cl)CC1CSc1nnc(-c2ccncc2)o1
InChIKey: JOJBOSNOBUFLIB-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 302.19, ALogP 3.42, HBA 5, HBD 0, PSA 51.81, QED 0.64
Compound (SMILES): O=C(NC(=S)Nc1ccc(CN2CCOCC2)cc1)c1cccc(F)c1
InChIKey: BECJTXOTNOJWAE-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 373.45, ALogP 2.78, HBA 4, HBD 2, PSA 53.6, QED 0.81