lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNCc1cc2ccc(C)cc2nc1O
InChIKey: WVZKDBDRIAOZSY-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 202.26, ALogP 1.97, HBA 3, HBD 2, PSA 45.15, QED 0.78
Compound (SMILES): Cc1nn(Cc2ccccc2)c(C)c1NC(=O)CCCn1nc([N+](=O)[O-])c(Cl)c1C
InChIKey: PKWNLCLLRDAVIJ-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 430.9, ALogP 4.03, HBA 7, HBD 1, PSA 107.88, QED 0.43
Compound (SMILES): CCC(C(=O)N1CCOCC1)n1c(C(=O)OC)cc2occc21
InChIKey: WKDIZKCFXROPMQ-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 320.35, ALogP 1.83, HBA 6, HBD 0, PSA 73.91, QED 0.8
Compound (SMILES): O=C(NNC(=O)c1cc(-c2ccccc2)nc2ccccc12)Nc1cccc(Cl)c1
InChIKey: CXCCBRGTEPQCTL-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69527 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 416.87, ALogP 5.02, HBA 3, HBD 3, PSA 83.12, QED 0.41
Compound (SMILES): Cc1cccc(-n2c(Cc3cc(O)nc(O)n3)nnc2SCC(=O)NCc2ccco2)c1
InChIKey: SVKMVDLYAVXVTP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 452.5, ALogP 2.37, HBA 10, HBD 3, PSA 139.19, QED 0.34
Compound (SMILES): CCC(CC)C(=O)NCc1ccccc1OC
InChIKey: ZGZCLSSFCRXOFZ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 235.33, ALogP 2.75, HBA 2, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): Cc1ccc(C)c(OCCC(=O)OCC(=O)NCc2ccc(F)cc2)c1
InChIKey: SDCIDMCYMHSKPB-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 359.4, ALogP 3.07, HBA 4, HBD 1, PSA 64.63, QED 0.74
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(N)=O
InChIKey: LEADFGHTRMHIIG-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 273.29, ALogP 1.13, HBA 5, HBD 1, PSA 87.21, QED 0.85
Compound (SMILES): O=C1CN(C(=O)/C=C/c2ccccc2F)c2ccccc2N1
InChIKey: HSFHVJKQQPDXCC-MDZDMXLPSA-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 296.3, ALogP 2.82, HBA 2, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): COCC(=O)N=Nc1c(O)[nH]c2ccccc12
InChIKey: IMXNYAVLGQSQTI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 233.23, ALogP 2.13, HBA 4, HBD 2, PSA 87.04, QED 0.8
Compound (SMILES): Cc1ccc(C2=NN(C(=O)CCC(=O)O)C(c3cn(-c4ccccc4)nc3-c3ccc(C)cc3)C2)cc1
InChIKey: UCLQPKSPVFQXNS-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 492.58, ALogP 5.7, HBA 5, HBD 1, PSA 87.79, QED 0.36
Compound (SMILES): CC1(C)CN=C(NC2CCCCC2)S1
InChIKey: NJCRJUPYLWKJSV-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 212.36, ALogP 2.79, HBA 3, HBD 1, PSA 24.39, QED 0.72
Compound (SMILES): Cc1cc(NC(=O)CCC(=O)N(Cc2ccco2)C(C)(C)C(=O)NC2CCCCC2)no1
InChIKey: ZASZLCCESIWFHO-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 444.53, ALogP 3.55, HBA 6, HBD 2, PSA 117.68, QED 0.61
Compound (SMILES): Cn1c(SCc2nnc(S)o2)nnc1-c1ccccc1
InChIKey: PDSOSMOMBUMYNQ-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 305.39, ALogP 2.45, HBA 8, HBD 1, PSA 69.63, QED 0.59
Compound (SMILES): Cc1ccccc1NC(=O)CSc1nn2c(=O)c(C)nnc2s1
InChIKey: NEZCAXMZPBYLSL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 347.43, ALogP 1.89, HBA 8, HBD 1, PSA 89.25, QED 0.73
Compound (SMILES): CC(C)OC(=O)/C(=C\c1ccccc1)NC(=O)c1ccccc1
InChIKey: KXOMANMOHHTIPS-GHRIWEEISA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 309.37, ALogP 3.41, HBA 3, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): Nc1ccc(C(=O)N2N=C(c3ccc(F)cc3)CC2(O)C(F)(F)F)cc1
InChIKey: UNFJRENZEAOWKK-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 367.3, ALogP 2.91, HBA 4, HBD 2, PSA 78.92, QED 0.63
Compound (SMILES): Cn1c(=O)c2c(SCC(=O)Nc3nccs3)nc(C3CC3)nc2n(C)c1=O
InChIKey: MQDMTUMNMSZIIX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 404.48, ALogP 1.09, HBA 10, HBD 1, PSA 111.77, QED 0.5
Compound (SMILES): NNC(=O)c1cc(-c2cccs2)nc2ccccc12
InChIKey: RRFXBVGSSZEUCZ-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 269.33, ALogP 2.57, HBA 4, HBD 2, PSA 68.01, QED 0.43
Compound (SMILES): Cc1cccc(C)c1Nc1nnc(SCC(=O)NCc2ccco2)s1
InChIKey: RQYOSMCNKDGMJY-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 374.49, ALogP 3.9, HBA 7, HBD 2, PSA 80.05, QED 0.61
Compound (SMILES): COc1ccc(NC(S)=NCc2ccco2)cc1
InChIKey: YOSRYBIGGFMRDD-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 262.33, ALogP 3.19, HBA 3, HBD 2, PSA 46.76, QED 0.51
Compound (SMILES): COc1ccc(C(=O)OCC(=O)N2CCCC2=O)c(OC)c1
InChIKey: PVSZDHYVDLRDDY-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 307.3, ALogP 1.01, HBA 6, HBD 0, PSA 82.14, QED 0.76
Compound (SMILES): CC1CCN(C(S)=Nc2cccc(S(=O)(=O)N(C)C)c2)CC1
InChIKey: DTLUGTGBBFMBOT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 341.5, ALogP 2.59, HBA 3, HBD 1, PSA 52.98, QED 0.52
Compound (SMILES): CCOC(=O)CCCCC(=O)c1[nH]c(O)nc1CSCCO
InChIKey: HZSKZNFEBAKQEG-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 330.41, ALogP 1.65, HBA 7, HBD 3, PSA 112.51, QED 0.32
Compound (SMILES): Cc1ccc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1
InChIKey: PWIRAGJYIPCEFW-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 429.5, ALogP 3.89, HBA 6, HBD 2, PSA 110.53, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)c(C)c1NS(C)(=O)=O
InChIKey: GEGFBOTVVAVSNP-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 412.49, ALogP 2.25, HBA 6, HBD 2, PSA 110.8, QED 0.78
Compound (SMILES): O=C(OCc1nnc(-c2ccccc2)o1)c1ccc2c(c1)OCO2
InChIKey: ILAPYXUEALWTDN-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 324.29, ALogP 2.82, HBA 7, HBD 0, PSA 83.68, QED 0.68
Compound (SMILES): COc1ccc(-c2ncc3ccccn23)cc1
InChIKey: GSTBFHPYOPODDI-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 224.26, ALogP 3.01, HBA 3, HBD 0, PSA 26.53, QED 0.67
Compound (SMILES): COc1ccccc1-c1nc(C(N)=O)c2nc(O)n(-c3cccc(C)c3)c2n1
InChIKey: XKRGVSPNSYIMLG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 375.39, ALogP 2.6, HBA 7, HBD 2, PSA 116.15, QED 0.57
Compound (SMILES): Cn1c2ccccc2n2c(=O)c(=O)n(CC(=O)c3ccc(F)cc3)nc12
InChIKey: GCCPRVFYSHWFGT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 352.33, ALogP 1.37, HBA 7, HBD 0, PSA 78.37, QED 0.41
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1N1CCOCC1)c1ccco1
InChIKey: GUSIYZFNOXZXII-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 357.41, ALogP 2.21, HBA 6, HBD 1, PSA 67.18, QED 0.9
Compound (SMILES): CC(C)n1nc(C(=O)Nc2nc3ccccc3[nH]2)c2ccccc2c1=O
InChIKey: UWLXKSJTZYFYFB-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 347.38, ALogP 3.11, HBA 5, HBD 2, PSA 92.67, QED 0.6
Compound (SMILES): COc1ccc(NC(=S)N=Nc2c(O)[nH]c3ccccc23)cc1
InChIKey: RRCQAXBOKBNIDS-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 326.38, ALogP 4.36, HBA 4, HBD 3, PSA 82, QED 0.49
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)nc1C
InChIKey: URQFFGIXWMSOLP-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 453.54, ALogP 2.21, HBA 8, HBD 1, PSA 114.9, QED 0.67
Compound (SMILES): O=C(/C=C/c1ccncc1)c1ccc2c(c1)OCCO2
InChIKey: BYGBMAUTPWSXFP-HNQUOIGGSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 267.28, ALogP 2.75, HBA 4, HBD 0, PSA 48.42, QED 0.63
Compound (SMILES): CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(CSC)o2)cc1
InChIKey: RMSGLOWQUXFIRR-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 398.51, ALogP 2.61, HBA 7, HBD 1, PSA 105.4, QED 0.69
Compound (SMILES): C=CCn1c(NC(=O)c2ccccc2)nc2ccccc21
InChIKey: IMVGSZDYBWYQPU-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 277.33, ALogP 3.47, HBA 3, HBD 1, PSA 46.92, QED 0.74
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)COc3cc(=O)n(C)c4ccccc34)CC2)c1
InChIKey: VEENIAFHMHITDF-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 405.5, ALogP 2.88, HBA 5, HBD 0, PSA 54.78, QED 0.67
Compound (SMILES): O=C(NCCOc1ccccc1)c1ccccc1Cl
InChIKey: PJFLHVNVGIBCBQ-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 275.74, ALogP 3.15, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)O)n(C)c3nc12
InChIKey: LFWSYZJPYDTSNZ-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 257.25, ALogP 1.19, HBA 5, HBD 1, PSA 76.6, QED 0.71
Compound (SMILES): CCCCN(CC)CCNC(=O)c1cc2c(=O)n(C)c3ccccc3c2n1C
InChIKey: QOSIFLWPBHDLAP-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 382.51, ALogP 2.88, HBA 5, HBD 1, PSA 59.27, QED 0.65
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(n3cnc4ccccc43)CC2)cc1
InChIKey: KIKVUINFGFBWPM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 371.46, ALogP 3.07, HBA 5, HBD 0, PSA 64.43, QED 0.71
Compound (SMILES): CC(=O)Nc1cccc(C(=O)Nc2ccccc2N2CCOCC2)c1
InChIKey: PXMWZRNEMGUACB-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 339.4, ALogP 2.73, HBA 4, HBD 2, PSA 70.67, QED 0.9
Compound (SMILES): CN1CCN(c2nnc(-c3cccs3)c3ccccc23)CC1
InChIKey: WIBKCSKSGSHGMH-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 310.43, ALogP 3.11, HBA 5, HBD 0, PSA 32.26, QED 0.73
Compound (SMILES): CCOc1cc([C@H]2[C@@H]3CCCC[C@]3(O)CCN2CC(=O)NCc2ccco2)ccc1O
InChIKey: WDKOYUXCNXWJDP-IGKWTDBASA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 428.53, ALogP 3.37, HBA 6, HBD 3, PSA 95.17, QED 0.63
Compound (SMILES): COc1ccc(-c2csc(N(CCCN(C)C)C(=O)c3ccc(C)cc3)n2)cc1.Cl
InChIKey: WBPAYWCLNMOURS-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 409.56, ALogP 4.73, HBA 5, HBD 0, PSA 45.67, QED 0.54
Compound (SMILES): Cc1cccn2c(=O)c3cc(C#N)c(=N)n(Cc4ccncc4)c3nc12
InChIKey: TVSCWCVAKUQCKU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 342.36, ALogP 1.75, HBA 7, HBD 1, PSA 99.83, QED 0.56
Compound (SMILES): O=C(C1=C[C@H](c2ccccc2)C[C@H](OCc2ccc(CO)cc2)O1)N1CCOCC1
InChIKey: NEDSIIOTKMFFNT-JTHBVZDNSA-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 409.48, ALogP 2.97, HBA 5, HBD 1, PSA 68.23, QED 0.79
Compound (SMILES): COc1cc(NC(=O)CNC(=O)Cn2c(C)cc3ccccc3c2=O)cc(OC)c1OC
InChIKey: VJCQYGUJMQAARZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 439.47, ALogP 2.09, HBA 7, HBD 2, PSA 107.89, QED 0.56
Compound (SMILES): COc1ccc(NC(S)=NC(NC(=O)/C=C/c2ccccc2)C(Cl)(Cl)Cl)cc1
InChIKey: TXELNSOHDLUYGH-KPKJPENVSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 458.8, ALogP 4.92, HBA 3, HBD 3, PSA 62.72, QED 0.19
Compound (SMILES): CCOC(=O)c1c(N)nn(C(=O)C(C)C)c1-c1ccc(OC)cc1
InChIKey: UIGODPXDWBZFNY-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 331.37, ALogP 2.61, HBA 7, HBD 1, PSA 96.44, QED 0.85
Compound (SMILES): Cl.O=C(CCN1CCCCCC1)Nc1cccc(Cl)c1
InChIKey: HFJGFLFSRDZUGD-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 280.8, ALogP 3.54, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): CCCn1nc(C(=O)NCC(C)(C)N2CCOCC2)c2ccccc2c1=O
InChIKey: NJLQZYIBLGDFEY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 372.47, ALogP 1.65, HBA 6, HBD 1, PSA 76.46, QED 0.83
Compound (SMILES): CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)NCc2ccc(F)cc2)c2ccccc21
InChIKey: PNXKTUSTRJWEOT-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 459.54, ALogP 2.74, HBA 5, HBD 1, PSA 88.48, QED 0.53
Compound (SMILES): COCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc2c(c1)OCO2
InChIKey: JXYHCJMZBZTZGS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 358.35, ALogP 1.69, HBA 8, HBD 1, PSA 113.03, QED 0.62
Compound (SMILES): O=C(NCc1cccs1)C1CCN(c2nc3ccccc3o2)CC1
InChIKey: OIRLDEOSWJGPGI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 341.44, ALogP 3.42, HBA 5, HBD 1, PSA 58.37, QED 0.79
Compound (SMILES): Cc1c(CCO)c(=O)n(-c2ccccc2)n1S(=O)(=O)c1ccc(F)cc1
InChIKey: RVFIFMFAEZYFKB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 376.41, ALogP 1.86, HBA 6, HBD 1, PSA 81.3, QED 0.74
Compound (SMILES): COc1ccc(OC)c(-n2c(C)ccc2-c2ccc(S(C)(=O)=O)cc2)c1
InChIKey: LVGYIHUZBOOSNO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 371.46, ALogP 3.87, HBA 5, HBD 0, PSA 57.53, QED 0.68
Compound (SMILES): Cc1ccc(N2CC(C(=O)NCCC(C)C)CC2=O)cc1
InChIKey: SKNJJMVSBREYIQ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 288.39, ALogP 2.51, HBA 2, HBD 1, PSA 49.41, QED 0.9
Compound (SMILES): Cc1ccc(CNc2cnccn2)s1
InChIKey: ZFOOLLVSRWMKDL-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 205.29, ALogP 2.46, HBA 4, HBD 1, PSA 37.81, QED 0.84
Compound (SMILES): O=C(Nc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1)c1ccc2c(c1)OCCO2
InChIKey: LQLUWRNMZQAANO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 477.95, ALogP 4.33, HBA 5, HBD 1, PSA 71.11, QED 0.61
Compound (SMILES): Cc1cc(=O)n(C)c(=O)n1CCCCOc1ccc([N+](=O)[O-])cc1
InChIKey: BBJBPDBQICGUJP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 333.34, ALogP 1.62, HBA 7, HBD 0, PSA 96.37, QED 0.44
Compound (SMILES): Cc1cc(=O)oc2ccc(OC(=O)CN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)cc12
InChIKey: HYOAJBBEDIIISN-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 408.32, ALogP 2.21, HBA 8, HBD 0, PSA 137.03, QED 0.16
Compound (SMILES): CC(C)OC(=O)c1c(NC(=O)CCn2nnc3ccccc32)sc2c1CCCC2
InChIKey: KSYVSHKTGBOOGI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 412.52, ALogP 3.97, HBA 7, HBD 1, PSA 86.11, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)NC2CC(C)(C)NC(C)(C)C2)c(C)c1C
InChIKey: IYDRHQVCSOOQIS-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 354.52, ALogP 2.9, HBA 4, HBD 2, PSA 67.43, QED 0.87
Compound (SMILES): NC(=O)CSCc1nc2ccccc2s1
InChIKey: CBEWKNGZOKSHHF-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 238.34, ALogP 2.01, HBA 4, HBD 1, PSA 55.98, QED 0.89
Compound (SMILES): O=C(O)Cn1nnc(-c2ccc(OCc3ccccc3Cl)cc2)n1
InChIKey: YUHPPLDJMSBHEV-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 11272.8 nM (pChEMBL 4.949999809265137)
Descriptors: MW 344.76, ALogP 2.66, HBA 6, HBD 1, PSA 90.13, QED 0.74
Compound (SMILES): COc1ccc(OCCOC(=O)c2nc3nccc(C)n3n2)cc1
InChIKey: CZYARUXRHCOEKM-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 328.33, ALogP 1.68, HBA 8, HBD 0, PSA 87.84, QED 0.5
Compound (SMILES): CN1/C(=C/C(=S)NC(=O)C2CCC2)C(C)(C)c2ccccc21
InChIKey: NOKOBQGXUQIIOX-RVDMUPIBSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 314.45, ALogP 3.54, HBA 3, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): Cc1ccc(C(C)C)c(OCc2n[n+](CC(=O)c3ccc(OC(F)F)cc3)c3n2CCCCC3)c1.[Br-]
InChIKey: ULVKDIJASROLLP-UHFFFAOYSA-M
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 484.57, ALogP 5.39, HBA 5, HBD 0, PSA 57.23, QED 0.3
Compound (SMILES): COc1cc(C(=O)COC(=O)CNC(=O)C2CCCCC2)cc(OC)c1OC
InChIKey: WFZVJJRYDGJTTH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 393.44, ALogP 2.13, HBA 7, HBD 1, PSA 100.16, QED 0.51
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(-c3noc(COc4ccccc4C)n3)cc2)cc1
InChIKey: JSUKAXUWJFQUJN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 429.48, ALogP 4.81, HBA 6, HBD 1, PSA 86.48, QED 0.43
Compound (SMILES): CCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2cc1OS(C)(=O)=O
InChIKey: HWYGPMVAXNLLAD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 402.42, ALogP 3.13, HBA 7, HBD 0, PSA 92.04, QED 0.62
Compound (SMILES): CC(=O)c1ccc(N2CCN(CC(O)COC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: SNDSIQFHZGRUAC-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 444.58, ALogP 4.18, HBA 5, HBD 1, PSA 53.01, QED 0.5
Compound (SMILES): Cc1cccc(C(=O)OCc2cc3ccccc3nc2O)c1
InChIKey: AVIUSLJDVAOCLX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 293.32, ALogP 3.61, HBA 4, HBD 1, PSA 59.42, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)CNCc2ccccn2)c(OC)c1
InChIKey: ZQBQHPHSSFPJTP-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 465.47, ALogP 2.99, HBA 8, HBD 3, PSA 144.72, QED 0.31
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)c2cc3sccc3n2C)c1
InChIKey: WSBUCVQTKRXRLB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 328.39, ALogP 3.67, HBA 5, HBD 1, PSA 60.33, QED 0.74
Compound (SMILES): Fc1ccccc1-c1nc(NCc2ccco2)c2ccccc2n1
InChIKey: KBSSXSWMICSZLA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 319.34, ALogP 4.64, HBA 4, HBD 1, PSA 50.95, QED 0.6
Compound (SMILES): Cc1c(Br)cc(C(=O)N2CCN(CCO)CC2)c(C)c1C
InChIKey: HRTSAEKVAYCKBR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 355.28, ALogP 2.12, HBA 3, HBD 1, PSA 43.78, QED 0.9
Compound (SMILES): CN(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1)Cc1ccccc1
InChIKey: FCVBUJVFMRCAFY-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 395.91, ALogP 2.66, HBA 4, HBD 1, PSA 69.72, QED 0.78
Compound (SMILES): COc1ccccc1CC(=O)Nc1ccc([N+](=O)[O-])cc1OC
InChIKey: YKUWJBVKDPQVKZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 316.31, ALogP 2.79, HBA 5, HBD 1, PSA 90.7, QED 0.65
Compound (SMILES): COc1ccc(-c2nn(CCC#N)cc2C(=O)Nc2ccc(C(C)=O)cc2)cc1[N+](=O)[O-]
InChIKey: QKPSRAARISQDCJ-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  1410 nM (pChEMBL 5.85099983215332)
Descriptors: MW 433.42, ALogP 3.84, HBA 8, HBD 1, PSA 140.15, QED 0.32
Compound (SMILES): O=C(CCCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)NC1CCS(=O)(=O)C1
InChIKey: FVWUTYPBKLCROA-GDNBJRDFSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 442.56, ALogP 2.11, HBA 6, HBD 1, PSA 83.55, QED 0.54
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)OC(C)C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c1C
InChIKey: CCJFXCZALRJYHZ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 510.01, ALogP 3.85, HBA 6, HBD 2, PSA 125.64, QED 0.43
Compound (SMILES): O=[N+]([O-])c1ncn(CCn2ncnc2[N+](=O)[O-])n1
InChIKey: XRRBLHFCTCLOIL-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 254.17, ALogP -0.61, HBA 10, HBD 0, PSA 147.7, QED 0.51
Compound (SMILES): Cc1cc(C)nc(SCCCn2c(O)nc3ccccc32)n1
InChIKey: HRAVCEAPJMVQGK-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 314.41, ALogP 3.33, HBA 6, HBD 1, PSA 63.83, QED 0.44
Compound (SMILES): CC(C)c1cc(C(N)=O)c(NC(=O)c2cccc(COc3ccc(Br)cc3)c2)s1
InChIKey: OEZPFZQIEJQJLI-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 473.39, ALogP 5.56, HBA 4, HBD 2, PSA 81.42, QED 0.47
Compound (SMILES): N#CCCN(Cc1cccnc1)C(=S)NC(=O)c1ccco1
InChIKey: WWGWQAMSKSJGRX-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 314.37, ALogP 2.11, HBA 5, HBD 1, PSA 82.16, QED 0.85
Compound (SMILES): N=C(NOC(=O)COc1ccc(Br)cc1)c1cccnc1
InChIKey: NUHXVQHHYDHQDW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 350.17, ALogP 2.3, HBA 5, HBD 2, PSA 84.3, QED 0.5
Compound (SMILES): NC(=O)Nc1ccc(Oc2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: VHHIHHVAYBAKCT-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 318.2, ALogP 3.67, HBA 2, HBD 2, PSA 64.35, QED 0.52
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3ncsc3c2)cc1S(=O)(=O)N(C)C
InChIKey: GNQZONMACYWYCQ-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 375.48, ALogP 3.11, HBA 5, HBD 1, PSA 79.37, QED 0.76
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(=S)N4CCCC4)ccc3n2)CC1
InChIKey: DJQSHBZDPRLHAI-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 383.57, ALogP 3.48, HBA 4, HBD 1, PSA 34.64, QED 0.82
Compound (SMILES): O=C(NNC1=Nc2ccccc2SC1)c1ccccc1F
InChIKey: CBHCCNCRQPPQGR-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 301.35, ALogP 2.9, HBA 4, HBD 2, PSA 53.49, QED 0.8
Compound (SMILES): Cc1c(Cl)c(-c2nnc(S)n2CC(C)C)nn1C
InChIKey: IMZORTFUIXXCJD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 285.8, ALogP 2.59, HBA 6, HBD 1, PSA 48.53, QED 0.88
Compound (SMILES): Oc1cc2ccccc2cc1-c1nnc2n1-c1ccccc1SC2
InChIKey: RUKYQWVLZITMAL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 331.4, ALogP 4.4, HBA 5, HBD 1, PSA 50.94, QED 0.56
Compound (SMILES): COCCNC(=O)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: KKWJOTGFSWWYJO-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 378.39, ALogP 3.92, HBA 6, HBD 2, PSA 102.42, QED 0.49