lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C)c(Cn2c(=O)n(CCC(=O)NCc3ccco3)c(=O)c3sccc32)c1
InChIKey: MLIUDBJIKWFXHV-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 437.52, ALogP 3.19, HBA 7, HBD 1, PSA 86.24, QED 0.48
Compound (SMILES): O=C(NCCc1ccccc1)c1cnc2ccccn2c1=O
InChIKey: QNTFTJIXZAWMPO-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 293.33, ALogP 1.67, HBA 4, HBD 1, PSA 63.47, QED 0.8
Compound (SMILES): COc1ccc(N2CSC3=C(C#N)C(c4cccc(OC)c4OC)CC(=O)N3C2)cc1
InChIKey: NKOLHGXTFTZRIZ-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 437.52, ALogP 3.93, HBA 7, HBD 0, PSA 75.03, QED 0.7
Compound (SMILES): Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccccc1
InChIKey: OPDRFNOUUAEXNH-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 334.4, ALogP 2.08, HBA 5, HBD 1, PSA 81.86, QED 0.87
Compound (SMILES): CCOc1ccc(NC(=O)CSc2nccn2Cc2ccco2)cc1
InChIKey: JQEDYXZNGVLHRQ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 357.44, ALogP 3.65, HBA 6, HBD 1, PSA 69.29, QED 0.62
Compound (SMILES): CNC(=O)[C@@H]1C[C@H]1[C@@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: LCGJUJZLLYTYIF-KURKYZTESA-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 338.41, ALogP 3.04, HBA 3, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): CN(C)CCCNc1oc(/C=C/c2ccc(F)cc2)nc1C#N
InChIKey: KUIZITHRYLOFOI-RMKNXTFCSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 314.36, ALogP 3.22, HBA 5, HBD 1, PSA 65.09, QED 0.79
Compound (SMILES): COc1ccc(N2CCN(C(c3ccccc3OC)c3nnnn3C3CCCC3)CC2)cc1.Cl
InChIKey: TXOGGVIYWCKDQV-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 448.57, ALogP 3.72, HBA 8, HBD 0, PSA 68.54, QED 0.55
Compound (SMILES): CC(NC(=O)c1cc2ccccc2o1)c1cccs1
InChIKey: UJLIPVGYHFCRKK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 271.34, ALogP 3.99, HBA 3, HBD 1, PSA 42.24, QED 0.78
Compound (SMILES): CCOc1cc(C(=O)Nc2ccc3nc(Nc4cccc(Cl)c4)cc(C)c3c2)cc(OCC)c1OCC
InChIKey: UNDMTUOTCGBDNZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 520.03, ALogP 7.39, HBA 6, HBD 2, PSA 81.71, QED 0.23
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3[nH]c(O)nc3c2)c(C)c1
InChIKey: DICVYJMHYKXDQH-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 281.31, ALogP 3.14, HBA 3, HBD 3, PSA 78.01, QED 0.67
Compound (SMILES): COc1cccc(C(=O)NC2CC3CCCC(C2)N3CC(=O)Nc2ccccc2C(F)(F)F)c1
InChIKey: GXFAQSFFENFHCG-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 475.51, ALogP 4.47, HBA 4, HBD 2, PSA 70.67, QED 0.65
Compound (SMILES): CCc1ccc(CNc2ncc(-c3cccc(OC)c3)n2C)cc1
InChIKey: LJLFVKAMTHSBKV-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 321.42, ALogP 4.27, HBA 4, HBD 1, PSA 39.08, QED 0.74
Compound (SMILES): COC(=O)c1ccccc1NC(=O)COC(=O)/C=C/c1ccco1
InChIKey: FFADEXMLNXFZGH-CMDGGOBGSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 329.31, ALogP 2.26, HBA 6, HBD 1, PSA 94.84, QED 0.65
Compound (SMILES): CCC(C)NC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(OC)c1
InChIKey: TXUVTFPGNZPKOR-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 392.48, ALogP 3.03, HBA 5, HBD 2, PSA 93.73, QED 0.72
Compound (SMILES): Cn1cc(CN2CCC(CO)(CCCc3ccccc3)CC2)c(-c2ccccc2)n1
InChIKey: ZCYKOPFDHAZTSZ-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 403.57, ALogP 4.68, HBA 4, HBD 1, PSA 41.29, QED 0.59
Compound (SMILES): CCN(CCNC(=O)C1CCN(Cc2nc(-c3cccc(Cl)c3)oc2C)CC1)c1ccccc1
InChIKey: IUIWEVQPPHYHKU-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 481.04, ALogP 5.16, HBA 5, HBD 1, PSA 61.61, QED 0.46
Compound (SMILES): CC1(C)CC(=O)/C(=C\c2cccc([N+](=O)[O-])c2)C(C)(C)N1
InChIKey: ZLKSTMBYHNTQKH-UKTHLTGXSA-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 288.35, ALogP 3.1, HBA 4, HBD 1, PSA 72.24, QED 0.52
Compound (SMILES): Cc1ccc(O)c(-c2cc(C(F)(F)C(F)F)nc(-c3ccccc3)n2)c1
InChIKey: JLUXSGBUZHLOLL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 362.33, ALogP 5.18, HBA 3, HBD 1, PSA 46.01, QED 0.65
Compound (SMILES): CC(=O)c1cccc(Nc2nn(-c3ccc(OC(F)(F)F)cc3)nc2C(C)=O)c1
InChIKey: WUXZYPXFPXBYLV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 404.35, ALogP 4.31, HBA 7, HBD 1, PSA 86.11, QED 0.62
Compound (SMILES): Cc1cc(Nc2ccc3c(c2)OCCO3)c2cccc(C)c2n1.Cl
InChIKey: GTDMAIMCSZAEEI-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  13950 nM (pChEMBL 4.855000019073486)
Descriptors: MW 306.37, ALogP 4.37, HBA 4, HBD 1, PSA 43.38, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)Nc2nccs2)cc1S(=O)(=O)N1CCCCC1
InChIKey: ZLNYEKDLVPWSCL-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 365.48, ALogP 2.88, HBA 5, HBD 1, PSA 79.37, QED 0.9
Compound (SMILES): Cc1cc(NC(=O)CSc2nnc(-c3ccco3)o2)no1
InChIKey: QLYKLKUIQSZOLX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 306.3, ALogP 2.36, HBA 8, HBD 1, PSA 107.19, QED 0.72
Compound (SMILES): Oc1nnc(Cc2ccc(-c3cccc(Cl)c3)o2)c2ccccc12
InChIKey: QPCBIBMHGMBTEM-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 336.78, ALogP 4.84, HBA 4, HBD 1, PSA 59.15, QED 0.58
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIKey: ZZGJJHIDAFXOHH-IBGZPJMESA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.44, ALogP 2.44, HBA 4, HBD 1, PSA 61.88, QED 0.8
Compound (SMILES): Cc1ncc(CSc2nc3ccccc3[nH]2)c(N)n1
InChIKey: KWEASXOZJZIFKQ-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 271.35, ALogP 2.54, HBA 5, HBD 2, PSA 80.48, QED 0.72
Compound (SMILES): O=c1oc2ccc(F)cc2cc1-c1nc(-c2cccs2)no1
InChIKey: RGXYXDGFWLISFD-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF incubated for 30 mins by microplate reader assay
Measurement: IC50 = 7570 nM (pChEMBL 5.119999885559082)
Descriptors: MW 314.3, ALogP 3.71, HBA 6, HBD 0, PSA 69.13, QED 0.53
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(Br)s1
InChIKey: DEGWHWSRCHVYET-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 439.32, ALogP 3.35, HBA 6, HBD 2, PSA 101.05, QED 0.64
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)cc1
InChIKey: SAYDDDUNIHPGPU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 541.58, ALogP 2.83, HBA 9, HBD 1, PSA 133.24, QED 0.32
Compound (SMILES): CCOc1c2ccc(C(=O)NC3CCCc4ccccc43)cc2nn1C
InChIKey: PXYFKQTWRNVBTJ-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 349.43, ALogP 3.78, HBA 4, HBD 1, PSA 56.15, QED 0.78
Compound (SMILES): Cc1ccc(C)c2nc(O)c(CN(Cc3ccco3)S(=O)(=O)c3ccc4c(c3)OCCO4)cc12
InChIKey: ULOWRNGXSCCCOK-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 480.54, ALogP 4.31, HBA 7, HBD 1, PSA 102.1, QED 0.44
Compound (SMILES): CC1CCN(C(=O)COC(=O)c2cc(Cl)cc(Cl)c2N)CC1
InChIKey: POWHYXYHDZNKLQ-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 = 29906.8 nM (pChEMBL 4.519999980926514)
Descriptors: MW 345.23, ALogP 2.99, HBA 4, HBD 1, PSA 72.63, QED 0.68
Compound (SMILES): CCC(=O)c1ccc(N2CCN(C(=O)c3cccc(F)c3)CC2)c(F)c1
InChIKey: WELRGAHFPYGPAB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 358.39, ALogP 3.52, HBA 3, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): CCOc1ccc(NC(=O)C2Cc3ccccc3N2C(=O)c2ccccc2)cc1
InChIKey: FIVATYWMJQXMBY-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 386.45, ALogP 4.3, HBA 3, HBD 1, PSA 58.64, QED 0.71
Compound (SMILES): O=C(CCc1nc2ccccc2s1)OCc1ccccc1
InChIKey: ZYSIANWAWAFHRJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 297.38, ALogP 3.97, HBA 4, HBD 0, PSA 39.19, QED 0.67
Compound (SMILES): COc1ccccc1C(=O)Nc1ccccc1C(=O)N1CCCC1
InChIKey: HRHBUBRDSLIDPS-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 324.38, ALogP 3.18, HBA 3, HBD 1, PSA 58.64, QED 0.94
Compound (SMILES): Cc1cccc(OCc2ccc(-c3nc(C#N)c(NCc4cccnc4)o3)o2)c1
InChIKey: PUEVZRGSUGIFER-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 386.41, ALogP 4.7, HBA 7, HBD 1, PSA 97.11, QED 0.49
Compound (SMILES): CCOC(=O)Cc1n[nH]c2c1C(C1C=CCCC1)C(C#N)=C(N)O2
InChIKey: HLCSEJKHTHKPSZ-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 328.37, ALogP 2.04, HBA 6, HBD 2, PSA 114.02, QED 0.65
Compound (SMILES): CCOC(=O)C1=NN(C(=O)c2cccc(Br)c2)C(O)(C(C)(C)C)C1
InChIKey: LGTWTGYCOMSWCB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 397.27, ALogP 2.95, HBA 5, HBD 1, PSA 79.2, QED 0.8
Compound (SMILES): O=C(/C=C/c1cccc2ccccc12)N1CCOCC1
InChIKey: PZVVPYZHCFFAIR-CMDGGOBGSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 267.33, ALogP 2.71, HBA 2, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CC(C)=CCNc1ncnc2c1c(C#N)cn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O
InChIKey: TXNNQVGUHWYSSM-SYEQVDHESA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 359.39, ALogP 0.29, HBA 9, HBD 4, PSA 136.45, QED 0.56
Compound (SMILES): COc1ccc(N(CC(=O)NC2CCCC2)C(=O)c2ccc(N3CCCCC3)nc2)cc1
InChIKey: QQZGHBPMYRFSPB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 436.56, ALogP 3.79, HBA 5, HBD 1, PSA 74.77, QED 0.71
Compound (SMILES): Cc1cc(Nc2c(C)cccc2C)n2nc(C)nc2n1
InChIKey: USZOMKVTTGKDOT-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 267.34, ALogP 3.1, HBA 5, HBD 1, PSA 55.11, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(N/C=C\C(=O)c2cccc3ccccc23)cc1
InChIKey: KLAQUVAFVVCBIM-SEYXRHQNSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 352.42, ALogP 3.3, HBA 4, HBD 2, PSA 89.26, QED 0.54
Compound (SMILES): CCc1ccc(C(=O)c2cnc3ccc(C)cc3c2S(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: JAIVQACONHQPTP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 445.54, ALogP 5.18, HBA 5, HBD 0, PSA 73.33, QED 0.38
Compound (SMILES): COC(=O)Nc1ccc(C)c2nsnc12
InChIKey: SPCCIRLKZJJUFG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 223.26, ALogP 2.18, HBA 5, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): CC(N=C(S)NC1CCCCC1)C(c1cccs1)N1CCOCC1
InChIKey: NMOMXTJEULRUFE-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 367.58, ALogP 3.72, HBA 4, HBD 2, PSA 36.86, QED 0.47
Compound (SMILES): Cc1cc(-c2nnc(SCC(=O)N3C(C)CCCC3C)o2)no1
InChIKey: PIUUTKXNBCZRLK-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 336.42, ALogP 2.91, HBA 7, HBD 0, PSA 85.26, QED 0.79
Compound (SMILES): Cc1ccc(NC(=O)CCN2C(=O)c3ccncc3C2=O)cc1
InChIKey: WFQSSYWYFDGBKP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 309.33, ALogP 2.01, HBA 4, HBD 1, PSA 79.37, QED 0.88
Compound (SMILES): CCC(c1nnnn1Cc1cccs1)N1CCN(C2CCCC2)CC1.Cl
InChIKey: GWIVHQMZDUTYON-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 360.53, ALogP 2.79, HBA 7, HBD 0, PSA 50.08, QED 0.79
Compound (SMILES): N#Cc1c(NC(=O)C2C3C=CC(C3)C2C(=O)O)sc2c1CCCCC2
InChIKey: VOSIPQAIPKUIDN-UHFFFAOYSA-N
Target: Aspartyl aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8I2J3
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of M1 and M17 aminopeptidases: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 1619 (Screening assay (M17LAP inhibitors).), 1445 (Screening assay (M1AAP inhibitors).)]
Measurement: IC50 > 73456 nM (pChEMBL 4.133999824523926)
Descriptors: MW 356.45, ALogP 3.35, HBA 4, HBD 2, PSA 90.19, QED 0.64
Compound (SMILES): CCc1ccccc1NC1c2ccccc2C(=O)N1Cc1ccco1
InChIKey: ZJXBTDAVCDFCQL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for S1P3 antagonists: Dose response cell-based high throughput screening assay to identify antagonists of the 5-Hydroxytryptamine Receptor Subtype 1E (5HT1E). (Class of assay: confirmatory) [Related pubchem assays: 1429, 485 ]
Measurement: IC50 = 15650 nM (pChEMBL 4.800000190734863)
Descriptors: MW 332.4, ALogP 4.61, HBA 3, HBD 1, PSA 45.48, QED 0.74
Compound (SMILES): CC1=Nc2c(c(=O)n(C)c(=O)n2C)C(c2cccnc2)/C1=C(/O)OCc1ccccc1
InChIKey: IXMXNCMPGCUDDW-XLNRJJMWSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 22216.3 nM (pChEMBL 4.650000095367432)
Descriptors: MW 418.45, ALogP 2.7, HBA 8, HBD 1, PSA 98.71, QED 0.66
Compound (SMILES): Cc1ccc(C(C)NC(=O)C2CCCO2)cc1C
InChIKey: CAXVXLIMLXPGLH-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 247.34, ALogP 2.66, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): Cc1cc(-n2c(=O)c(C#N)cc3c(=O)n4ccccc4nc32)no1
InChIKey: CSWJXYZMNHKYEL-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 319.28, ALogP 1.17, HBA 8, HBD 0, PSA 106.19, QED 0.49
Compound (SMILES): O=C(c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1)N1CCN(c2ccccn2)CC1
InChIKey: KQWJKFSJSPRXBB-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 442.4, ALogP 3.37, HBA 7, HBD 0, PSA 79.77, QED 0.48
Compound (SMILES): Cc1nc2ccc(NC(=O)CCS(=O)(=O)c3ccc(Cl)cc3)cc2s1
InChIKey: MQCABGQIXONEED-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 394.91, ALogP 4.06, HBA 5, HBD 1, PSA 76.13, QED 0.71
Compound (SMILES): Sc1nnc(-c2ccccc2Cl)n1Cc1ccccc1
InChIKey: KDDNIZALMTWHOV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 301.8, ALogP 3.94, HBA 4, HBD 1, PSA 30.71, QED 0.74
Compound (SMILES): CCOC(=O)/C(C#N)=C/c1sc2ccccc2c1-c1ccccc1
InChIKey: ZYQIGSZYGTVQMQ-NTCAYCPXSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: PUBCHEM_BIOASSAY: Luminescence counterscreen assay for p97 inhibitors: dose response biochemical high throughput screening assay to identify inhibitors of the C522A mutant p97 ATPase: synthesized compounds. (Class of assay: confirmatory) [Related pubchem assays: 1481, 1517, 1551 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 333.41, ALogP 5.04, HBA 4, HBD 0, PSA 50.09, QED 0.38
Compound (SMILES): Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc1n2CCCN1C1CCCCC1
InChIKey: DKXQIYDTYXDLFG-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 393.49, ALogP 2.49, HBA 7, HBD 0, PSA 65.06, QED 0.69
Compound (SMILES): Cc1nc2ccc(NC(=O)c3ccco3)cc2s1
InChIKey: OSGDREQHDAWRMM-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 258.3, ALogP 3.45, HBA 4, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): CCN(C(=O)COC(=O)/C=C/c1ccco1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: OHLJHNCKTTVWQB-ZHACJKMWSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 438.44, ALogP 1.37, HBA 8, HBD 2, PSA 140.63, QED 0.4
Compound (SMILES): COc1ccc(-n2c(N)c(-c3nc4ccccc4n3C)sc2=S)cc1
InChIKey: OCSRSXROLQRGLW-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 368.49, ALogP 4.41, HBA 7, HBD 1, PSA 58, QED 0.54
Compound (SMILES): Cc1ccnc(NC(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIKey: OXLURTNYIGOKJX-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 270.38, ALogP 3.54, HBA 2, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): CCOc1ccc(CN2CCN(Cc3c(C)nn(CC)c3C)CC2CCO)cc1
InChIKey: NCKDKBCBGLUHQE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 400.57, ALogP 2.99, HBA 6, HBD 1, PSA 53.76, QED 0.7
Compound (SMILES): COc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2snc(-c3ccc(F)cc3)c2N)c2ccc(F)cc2)cc1
InChIKey: AMKHNFFZBIGCEX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 562.64, ALogP 6.13, HBA 6, HBD 2, PSA 97.55, QED 0.27
Compound (SMILES): Cn1cc(C(=O)Nc2ccccn2)c(=O)c2ccccc21
InChIKey: KUIWFFQEYYZVNU-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 279.3, ALogP 2.19, HBA 4, HBD 1, PSA 63.99, QED 0.78
Compound (SMILES): Cc1cccc(-c2nc(CN3CCCC(C(=O)NCc4ccc(Cl)cc4)C3)c(C)o2)c1
InChIKey: SKTJVYWHOWWHIK-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 437.97, ALogP 5.14, HBA 4, HBD 1, PSA 58.37, QED 0.58
Compound (SMILES): O=C(O)CC1(c2ccc(F)cc2)C2CC3CC(C2)CC1C3
InChIKey: XXKCDMKSNNHWFU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD-1
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 288.36, ALogP 3.99, HBA 1, HBD 1, PSA 37.3, QED 0.91
Compound (SMILES): CN(C)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)cc1
InChIKey: LOPGINRZVURMPZ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 2484.32 nM (pChEMBL 5.610000133514404)
Descriptors: MW 388.5, ALogP 4.92, HBA 5, HBD 1, PSA 50.16, QED 0.53
Compound (SMILES): CCc1cccc(OCC(=O)Nc2ccc(C(=O)O)cc2NC(=O)COc2cccc(CC)c2)c1
InChIKey: CZNXXWHIHPDXBJ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 476.53, ALogP 4.54, HBA 5, HBD 3, PSA 113.96, QED 0.37
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CSc1ccccc1
InChIKey: OXYKUCGUWCMDHZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 301.37, ALogP 3.2, HBA 4, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): Cc1nn(Cc2cccc(C(=O)N3CCCC(C)C3)c2)c(C)c1[N+](=O)[O-]
InChIKey: ISVPUBKPVCCCLW-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 356.43, ALogP 3.33, HBA 5, HBD 0, PSA 81.27, QED 0.62
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3ccn(Cc4ccc(C)cc4)n3)no2)cc1OC
InChIKey: SXCUKKPQITUHSK-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 418.45, ALogP 4.16, HBA 7, HBD 1, PSA 91.41, QED 0.48
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)NC2CCCCC2)cc1
InChIKey: SMNYOFAKPWSNOT-NTCAYCPXSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 364.51, ALogP 3.18, HBA 3, HBD 1, PSA 66.48, QED 0.76
Compound (SMILES): O=C(Cc1ccccc1)c1c[nH]c(C(=O)NCCCn2ccnc2)c1
InChIKey: FNHRIDYRMMOAOU-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 336.4, ALogP 2.46, HBA 4, HBD 2, PSA 79.78, QED 0.49
Compound (SMILES): CC(C)Cc1cc(C(=O)Nc2ccc(Br)cc2)no1
InChIKey: RCCUOFYPDIRSQK-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 323.19, ALogP 3.89, HBA 3, HBD 1, PSA 55.13, QED 0.93
Compound (SMILES): O=C(Cn1c(C(=O)NCc2ccco2)cc2sccc21)c1ccccc1
InChIKey: DDODMSNMNRNGFM-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 364.43, ALogP 4.11, HBA 5, HBD 1, PSA 64.24, QED 0.52
Compound (SMILES): O=C(N1CCOCC1)N1CCN(CC(O)COc2ccc3ccccc3c2)CC1
InChIKey: DHAPTENVIJFXCT-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 399.49, ALogP 1.65, HBA 5, HBD 1, PSA 65.48, QED 0.83
Compound (SMILES): Cc1ccc2c(CN3CCCCC3)cc(=O)oc2c1
InChIKey: BBUNTGYDSHWDJU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 257.33, ALogP 3.09, HBA 3, HBD 0, PSA 33.45, QED 0.78
Compound (SMILES): O=C(COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)Nc1ccccc1OC(F)F
InChIKey: CSAXHRFGCDZGJL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 480.45, ALogP 3.16, HBA 7, HBD 2, PSA 123.94, QED 0.43
Compound (SMILES): c1ccc2c3nc[nH]c(NCC4CCCO4)c-3nc2c1
InChIKey: XTAJUMNZGXRSSK-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 268.32, ALogP 2.65, HBA 4, HBD 2, PSA 62.83, QED 0.77
Compound (SMILES): N=C(Cc1cccc2ccccc12)NOC(=O)c1ccc(Br)o1
InChIKey: WGVWVFIDLMYAKZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 373.21, ALogP 4.08, HBA 4, HBD 2, PSA 75.32, QED 0.41
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)Nc1ccc(C(=O)O)cc1
InChIKey: VULWOAVVERFQGE-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 449.46, ALogP 3.95, HBA 6, HBD 2, PSA 101.29, QED 0.34
Compound (SMILES): CCN(Cc1cc2cccc(C)c2nc1O)C(=O)c1ccccc1OC
InChIKey: ZMFRGUZEBKHUTN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 350.42, ALogP 3.92, HBA 4, HBD 1, PSA 62.66, QED 0.76
Compound (SMILES): O=C(O)C(F)(F)F.Oc1cc(Nc2ccncc2)cc2cccnc12
InChIKey: VTHNDDFVQQSXJY-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 237.26, ALogP 3.08, HBA 4, HBD 2, PSA 58.04, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc(C)cc1-c1nc2ccccc2n(CC(=O)Nc2cc(Cl)ccc2C)c1=O
InChIKey: CLWOFPPBITWJDN-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 474.95, ALogP 4.93, HBA 5, HBD 2, PSA 93.09, QED 0.43
Compound (SMILES): O=C1CSC(NC2CCCCC2)=N1
InChIKey: LGDNSSDSIYKHAC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 198.29, ALogP 1.54, HBA 3, HBD 1, PSA 41.46, QED 0.69
Compound (SMILES): CC1CCN(C(=O)C(NS(=O)(=O)c2cccc3nsnc23)c2ccccc2)CC1
InChIKey: VWKHFCPEISNOGQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 430.56, ALogP 2.97, HBA 6, HBD 1, PSA 92.26, QED 0.67
Compound (SMILES): CN(C)CCOCCOc1ccc(Cl)cc1Br.O=C(O)C(=O)O
InChIKey: FQZMJCRPJTWPJN-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 322.63, ALogP 3.06, HBA 3, HBD 0, PSA 21.7, QED 0.72
Compound (SMILES): Oc1nc(-c2ccccc2)n(-c2ccccc2)n1
InChIKey: CCMRHGMLYXVEEF-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 237.26, ALogP 2.64, HBA 4, HBD 1, PSA 50.94, QED 0.75
Compound (SMILES): Cc1ccc(NC(=O)c2noc3c2CCCCC3)cc1C
InChIKey: PXJFLFXWCJBMKO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 284.36, ALogP 3.81, HBA 3, HBD 1, PSA 55.13, QED 0.85
Compound (SMILES): CCOC(=O)C1=C(c2cccc(F)c2)N=C(S)NC1C
InChIKey: OYQWINPVVGJJCY-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 294.35, ALogP 2.38, HBA 4, HBD 2, PSA 50.69, QED 0.66