lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)Nc1ccccc1
InChIKey: GYVNXQFOPMKZKX-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 322.41, ALogP 4.93, HBA 2, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): CCc1nc(-c2ccc(C)nc2OC)no1
InChIKey: JRBRCCYOJOUEBP-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 219.24, ALogP 2.01, HBA 5, HBD 0, PSA 61.04, QED 0.79
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1
InChIKey: YKEYOXJZFLZJGG-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 475.95, ALogP 4.01, HBA 6, HBD 2, PSA 110.53, QED 0.53
Compound (SMILES): CCOC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)CC)cc1
InChIKey: QQMJSWFDDCBCCM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 402.47, ALogP 2.96, HBA 5, HBD 1, PSA 92.78, QED 0.75
Compound (SMILES): Cc1cccc(C(CC(=O)NCCc2ccccc2)c2ccccc2)c1O
InChIKey: PMXBRDJGIRULCS-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 359.47, ALogP 4.58, HBA 2, HBD 2, PSA 49.33, QED 0.65
Compound (SMILES): COc1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4C)CC3)cc2)cc1
InChIKey: HUUMYRCBARBOCB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 459.55, ALogP 3.98, HBA 5, HBD 1, PSA 71.11, QED 0.58
Compound (SMILES): Oc1ccccc1Cn1c(-c2ccccc2O)nc2ccccc21
InChIKey: AGSGFBQWNNZFBC-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen for agonists of NPY-Y1: cell-based high-throughput dose response assay for agonists of NPY-Y2. (Class of assay: confirmatory) [Related pubchem assays: 1359 (Screening assay (NPY-Y2 potentiators or agonists).), 1304 (Screening assay (NPY-Y1 potentiators or agonists).), 1704 (Screening assay (CNGC inhibitors).), 1697 (Screening assay (NPY-Y1 agonists).)]
Measurement: EC50 = 24715 nM (pChEMBL 4.610000133514404)
Descriptors: MW 316.36, ALogP 4.16, HBA 4, HBD 2, PSA 58.28, QED 0.6
Compound (SMILES): O=C(O)c1ccc(-c2nnn(Cc3ccccc3F)n2)cc1
InChIKey: OFSQCVVIRPDWRO-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 298.28, ALogP 2.23, HBA 5, HBD 1, PSA 80.9, QED 0.8
Compound (SMILES): CCc1ccc(OCc2nc(-c3ccccn3)no2)c(Br)c1
InChIKey: VRXBDBXSBOJZNL-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 360.21, ALogP 4.04, HBA 5, HBD 0, PSA 61.04, QED 0.69
Compound (SMILES): CC(C)NC(=O)c1ccc(OC2CSC2)cc1
InChIKey: VRNYOHBVYARQFI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 251.35, ALogP 2.32, HBA 3, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): CCN(c1cccc(C)c1)S(=O)(=O)c1ccc(-n2cccn2)cc1
InChIKey: AMKAFTFYXBFLBB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 341.44, ALogP 3.4, HBA 4, HBD 0, PSA 55.2, QED 0.71
Compound (SMILES): O=C1C(Cl)=C(N2CCN(c3ccc(Cl)cc3)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: GAQSHYJUOJWMDH-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 432 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 471.17, ALogP 4.79, HBA 4, HBD 0, PSA 43.86, QED 0.6
Compound (SMILES): CC(=O)N1N=C(c2cccs2)CC1c1cccs1
InChIKey: ATMLDQMLXLKDFK-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 276.39, ALogP 3.51, HBA 4, HBD 0, PSA 32.67, QED 0.83
Compound (SMILES): CCS(=O)(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIKey: NRJBFCCEWPKJGD-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 363.42, ALogP 0.25, HBA 6, HBD 0, PSA 117.9, QED 0.55
Compound (SMILES): Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIKey: VAACYCAODHWYRI-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 339.37, ALogP -0.74, HBA 7, HBD 0, PSA 90.61, QED 0.67
Compound (SMILES): O=C(O)c1cccnc1SC1CC(=O)N(Cc2ccccc2)C1=O
InChIKey: RMZKTOCCJMFDQW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 342.38, ALogP 2.2, HBA 5, HBD 1, PSA 87.57, QED 0.84
Compound (SMILES): CC1Cc2ccccc2N1C(=O)c1ccc2c(c1)nnn2C
InChIKey: LBTDPRQVAPEDGK-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 292.34, ALogP 2.56, HBA 4, HBD 0, PSA 51.02, QED 0.69
Compound (SMILES): CNc1ncnc2c1ncn2[C@H]1C[C@@H](OP(=O)(O)O)[C@H](COP(=O)(O)O)O1
InChIKey: CCPLITQNIFLYQB-GJMOJQLCSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 425.23, ALogP -0.26, HBA 10, HBD 5, PSA 198.38, QED 0.36
Compound (SMILES): COc1ccc(C(=O)COC(=O)c2ccc(OC)c(OC)c2)cc1OC
InChIKey: XDZZNXXRZYKSGM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 360.36, ALogP 2.76, HBA 7, HBD 0, PSA 80.29, QED 0.53
Compound (SMILES): CSc1ccccc1NC(=O)c1c(C)noc1C
InChIKey: MZTXHSDLDYVFIW-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 262.33, ALogP 3.27, HBA 4, HBD 1, PSA 55.13, QED 0.86
Compound (SMILES): CN(C(=O)CSc1nnc2[nH]c(=O)cc(-c3ccccc3)n12)c1ccccc1
InChIKey: WFVQFFWJQANBAL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 391.46, ALogP 2.84, HBA 6, HBD 1, PSA 83.36, QED 0.53
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1cc(OCC)c(O)c([N+](=O)[O-])c1
InChIKey: HQNDPERTIHRBAF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 427.41, ALogP 3.03, HBA 7, HBD 3, PSA 140.03, QED 0.35
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(OC(=O)CCN3C(=O)c4ccccc4C3=O)cc21
InChIKey: CCEMPJLPXREAQW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 390.44, ALogP 3.89, HBA 5, HBD 1, PSA 75.71, QED 0.49
Compound (SMILES): CCc1nc2ccc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2nc1CC
InChIKey: DDTHWITUSCQICF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 442.49, ALogP 4.74, HBA 4, HBD 0, PSA 49.33, QED 0.59
Compound (SMILES): CCCc1nn(-c2ccccc2)c2c1C(c1cccs1)C(C#N)=C(N)O2
InChIKey: CWQXBFKCDZQJAO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 362.46, ALogP 4.1, HBA 6, HBD 1, PSA 76.86, QED 0.76
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc(NC(=O)Cc3ccccc3)cc2)CC1
InChIKey: NYIDRMNVWWXQDA-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 372.49, ALogP 3.29, HBA 3, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): Cc1nn2c(=O)cc(COC(=O)c3cccc(NC(=O)COc4ccc(C)c(C)c4)c3)nc2s1
InChIKey: ACQFBQGNSPELCW-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 478.53, ALogP 3.45, HBA 9, HBD 1, PSA 111.89, QED 0.41
Compound (SMILES): O=c1c2cc(Br)ccc2[nH]c(=S)n1Cc1cccnc1
InChIKey: KOLYDJNDAGZUKM-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 348.23, ALogP 3.26, HBA 4, HBD 1, PSA 50.68, QED 0.72
Compound (SMILES): O=C(NNS(=O)(=O)c1ccc(Cl)cc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: FXBRIDFVBPXDMF-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 = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 457.96, ALogP 2.14, HBA 5, HBD 2, PSA 112.65, QED 0.65
Compound (SMILES): COc1cc2c(cc1NC(=O)COC(=O)[C@@H](NC(=O)c1ccccc1)C(C)C)oc1ccccc12
InChIKey: CPYTVNJMPDKELZ-VWLOTQADSA-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 474.51, ALogP 4.53, HBA 6, HBD 2, PSA 106.87, QED 0.36
Compound (SMILES): CCOc1cc(C=O)cc(Br)c1OCC(=O)NCCc1ccccc1
InChIKey: YWMOLHWTENOPIH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 406.28, ALogP 3.4, HBA 4, HBD 1, PSA 64.63, QED 0.65
Compound (SMILES): COc1cc(C(=O)NCCOc2cc(C)cc(C)c2)c(Br)c(OC)c1OC
InChIKey: KIKHOMUPJRRQNU-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 438.32, ALogP 3.9, HBA 5, HBD 1, PSA 66.02, QED 0.63
Compound (SMILES): Cc1ccccc1OCCCCc1c(C)n[nH]c1C
InChIKey: DZCFNBAWAYRPRG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 258.36, ALogP 3.74, HBA 2, HBD 1, PSA 37.91, QED 0.8
Compound (SMILES): COCCn1c(C(=O)N2CCCC2)cc2c1C[C@H]1CN(C(=O)c3ccccc3)[C@@](Cc3ccccc3)(C(=O)OC)[C@@H]21
InChIKey: SVMVGSYJVLWQIE-FSBXTFKPSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 555.68, ALogP 3.94, HBA 6, HBD 0, PSA 81.08, QED 0.39
Compound (SMILES): CC(=O)Nc1ccc(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIKey: CYNJOWWAXFLQMQ-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 403.34, ALogP 3.59, HBA 6, HBD 2, PSA 118.41, QED 0.58
Compound (SMILES): COc1ccc2c(CCNC(=O)Nc3ccccc3)c[nH]c2c1
InChIKey: MTODGCFMCKTBSP-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 309.37, ALogP 3.54, HBA 2, HBD 3, PSA 66.15, QED 0.67
Compound (SMILES): Cc1cc(NC(=O)CCCS(=O)(=O)c2nc(-c3cccs3)cc(C(F)(F)F)n2)no1
InChIKey: XGDMKEYIMVIZGF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 460.46, ALogP 3.71, HBA 8, HBD 1, PSA 115.05, QED 0.53
Compound (SMILES): CCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(C)oc2c(CN2CCN(CCO)CC2)c1O
InChIKey: FDINCZJIYWRVCV-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 476.58, ALogP 3.03, HBA 8, HBD 2, PSA 94.97, QED 0.44
Compound (SMILES): COc1ccc(CC(NC(C)=O)C(=O)NC2CCN(C(=O)NCc3ccccc3)CC2)cc1
InChIKey: KAQOGFAFCGCRPX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 452.56, ALogP 2.23, HBA 4, HBD 3, PSA 99.77, QED 0.57
Compound (SMILES): O=C1CCC(c2ccccc2)N1C(=O)c1cccnc1
InChIKey: MULXQQRRYCBAEX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of LYP via a fluorescence intensity assay using pCAP substrate. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135]
Measurement: IC50 > 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 266.3, ALogP 2.59, HBA 3, HBD 0, PSA 50.27, QED 0.78
Compound (SMILES): CCN(CC)c1ncnc2c1sc1nc(C)cc(C)c12
InChIKey: WDBQCTHOCRGRPH-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 286.4, ALogP 3.7, HBA 5, HBD 0, PSA 41.91, QED 0.74
Compound (SMILES): Cc1ccccc1N=C(S)c1ccc2ccccc2n1
InChIKey: NCHPTARNIGATTI-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 278.38, ALogP 4.55, HBA 2, HBD 1, PSA 25.25, QED 0.42
Compound (SMILES): Cc1cnc(NC(=O)CSc2nnc(-c3ccccc3)o2)s1
InChIKey: UZTSXGKKYJPFRS-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 332.41, ALogP 3.23, HBA 7, HBD 1, PSA 80.91, QED 0.72
Compound (SMILES): Cc1cc(-c2nnc(-c3cc4ccccc4oc3=O)o2)c(C)n1-c1ccccc1
InChIKey: IRRLKSXIUAJKJM-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 383.41, ALogP 4.92, HBA 6, HBD 0, PSA 74.06, QED 0.41
Compound (SMILES): CC(C)(C)CNc1cc(N2CCOCC2)ccc1[N+](=O)[O-]
InChIKey: ZKBVDJKPVBCEEC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 293.37, ALogP 2.89, HBA 5, HBD 1, PSA 67.64, QED 0.68
Compound (SMILES): COC(=O)C1CCCN1C(C(=O)NC1CCCCC1)c1ccc(Cl)cc1
InChIKey: SHWXBJPIMQICTA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 378.9, ALogP 3.47, HBA 4, HBD 1, PSA 58.64, QED 0.8
Compound (SMILES): COc1ccc(NC(C#N)c2ccc(OC)cc2)cc1
InChIKey: IUJLETQHHUEXBW-UHFFFAOYSA-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 268.32, ALogP 3.38, HBA 4, HBD 1, PSA 54.28, QED 0.9
Compound (SMILES): CCN(c1ccccc1)c1cc(C)nc2ncnn12
InChIKey: PFRSGEMQAGQTPM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 253.31, ALogP 2.59, HBA 5, HBD 0, PSA 46.32, QED 0.72
Compound (SMILES): CC(=O)N1N=C(c2ccco2)CC1c1cccs1
InChIKey: ZYGYUTDWDSWBHQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 260.32, ALogP 3.04, HBA 4, HBD 0, PSA 45.81, QED 0.83
Compound (SMILES): COC(=O)c1ccccc1NC(=O)C1CC(=O)N(c2ccc(C)cc2)C1
InChIKey: ROFVNIYIKFWBOF-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 352.39, ALogP 2.77, HBA 4, HBD 1, PSA 75.71, QED 0.86
Compound (SMILES): Cc1cccc2sc(N(CCCN(C)C)C(=O)c3cc4ccccc4oc3=O)nc12.Cl
InChIKey: KSUUDAFYEQBWGJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 421.52, ALogP 4.31, HBA 6, HBD 0, PSA 66.65, QED 0.43
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)Nc2ccc3c(c2)OCCO3)ccc1O
InChIKey: DRUSKVIIYLGISF-MDWZMJQESA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 75910 nM (pChEMBL 4.119999885559082)
Descriptors: MW 352.35, ALogP 2.72, HBA 6, HBD 2, PSA 100.81, QED 0.65
Compound (SMILES): COc1ccccc1NC(=O)COC(=O)c1ccc2c(c1)nc(C)n2-c1ccccc1
InChIKey: NJBFYOFRRRGHAV-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 415.45, ALogP 4.14, HBA 6, HBD 1, PSA 82.45, QED 0.48
Compound (SMILES): CCCCN1CC(c2nc3ccccc3n2CCCCOc2ccccc2C)CC1=O
InChIKey: UNMUXLYOSUZLMT-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 419.57, ALogP 5.32, HBA 4, HBD 0, PSA 47.36, QED 0.42
Compound (SMILES): N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)N1CCN(C(=O)c2ccco2)CC1
InChIKey: KDNPMZHTJXBQIN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 475.53, ALogP 3.44, HBA 7, HBD 0, PSA 103.85, QED 0.5
Compound (SMILES): COC(=O)c1cccc(COC(=O)CNC(=O)c2ccco2)c1
InChIKey: DOUFGQZSSNSBDF-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 317.3, ALogP 1.54, HBA 6, HBD 1, PSA 94.84, QED 0.81
Compound (SMILES): Cc1ccc(C(=O)N/C(=C/c2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)O)cc1
InChIKey: SJWBQWLPKMFBKI-CJLVFECKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A): Luminescence-based cell-based high throughput dose response assay to identify agonists of the mu 1 opioid receptor (OPRM1). (Class of assay: confirmatory) 
Measurement: EC50  92489 nM (pChEMBL 4.033999919891357)
Descriptors: MW 428.49, ALogP 3.58, HBA 3, HBD 3, PSA 95.5, QED 0.48
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCN3C(=O)CC)CC1
InChIKey: FHRVJVPJHRIPRW-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 395.48, ALogP 1.45, HBA 5, HBD 0, PSA 87.23, QED 0.77
Compound (SMILES): O=C(CSc1ncnc2scc(-c3ccccc3)c12)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: SMFLETPVHSACRZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 504.64, ALogP 4.52, HBA 8, HBD 0, PSA 67.79, QED 0.28
Compound (SMILES): CC(C)NCC(O)c1cc(O)cc(O)c1.CC(C)NCC(O)c1cc(O)cc(O)c1.O=S(=O)(O)O
InChIKey: MKFFGUZYVNDHIH-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 211.26, ALogP 1.13, HBA 4, HBD 4, PSA 72.72, QED 0.6
Compound (SMILES): COc1cccc(C2C(C(=O)Nc3ccccc3OC)=C(C)Nc3nc4ccccc4n32)c1
InChIKey: BMOZRXAWPVJNGG-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 440.5, ALogP 4.98, HBA 6, HBD 2, PSA 77.41, QED 0.46
Compound (SMILES): CCCCN(Cc1cc2cc(OC)ccc2nc1O)C(=O)c1ccccn1
InChIKey: KTIXKAUXLVIDQB-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 365.43, ALogP 3.79, HBA 5, HBD 1, PSA 75.55, QED 0.69
Compound (SMILES): COc1cccc(-c2nc3ccc(O)cc3c(=O)o2)c1
InChIKey: NCSDHOZXWABQGA-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 269.26, ALogP 2.57, HBA 5, HBD 1, PSA 72.56, QED 0.77
Compound (SMILES): CCOc1ccc(-n2c(SCC(=O)Nc3ccc(OC)cc3OC)nc3c(c2=O)SCC3)cc1
InChIKey: NFZOKCOPHDPOAA-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 499.61, ALogP 4.03, HBA 9, HBD 1, PSA 91.68, QED 0.35
Compound (SMILES): O=C(CCNS(=O)(=O)c1cccc2nonc12)NCCc1ccc(Cl)cc1
InChIKey: SSLYGIHYRXCXFD-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 408.87, ALogP 1.9, HBA 6, HBD 2, PSA 114.19, QED 0.59
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)c1nc(-c2ccccc2)c(-c2ccccc2)o1)C(C)C.O=CO
InChIKey: CXICXKDLYGODLO-SFJTXJGQSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 = 73800 nM (pChEMBL 4.130000114440918)
Descriptors: MW 448.57, ALogP 3.93, HBA 5, HBD 3, PSA 96.26, QED 0.46
Compound (SMILES): O=C1c2ccccc2NC(c2ccc(O)cc2)N1Cc1ccco1
InChIKey: QXIZNGPMUWLSIO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.35, ALogP 3.75, HBA 4, HBD 2, PSA 65.71, QED 0.77
Compound (SMILES): CCOC(=O)c1c(C)n(C)c2c(C)cc(O)c(OC(=O)CC)c12
InChIKey: MOZJFNAVCPJSBO-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 319.36, ALogP 2.99, HBA 6, HBD 1, PSA 77.76, QED 0.69
Compound (SMILES): Cc1cc(Br)c(NC(=O)CN(C)CCOc2ccccc2)c(Br)c1
InChIKey: IFCUXJZPWXXULG-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  5956 nM (pChEMBL 5.224999904632568)
Descriptors: MW 456.18, ALogP 4.47, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): COCCn1c(C(=O)N(C)C)cc2c1C[C@H]1CN(C(=O)c3ccccc3)[C@@](Cc3ccc(F)cc3)(C(=O)OC)[C@@H]21
InChIKey: ASFFHIMEVGKKEK-ZNOAHEKZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 547.63, ALogP 3.54, HBA 6, HBD 0, PSA 81.08, QED 0.4
Compound (SMILES): CC(C)(CO)NCc1c(OCc2ccc(Cl)cc2)ccc2ccccc12.Cl
InChIKey: UDHDOVYNBKPXOV-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Fluorescence-based dose response cell-based high throughput screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays: 1952 (Screening assay (GPR7 antagonists).), 1880 (Summary AID.)]
Measurement: IC50 = 7845 nM (pChEMBL 5.110000133514404)
Descriptors: MW 369.89, ALogP 4.93, HBA 3, HBD 2, PSA 41.49, QED 0.62
Compound (SMILES): Cc1c(C(=O)O)oc2c1-c1nn(Cc3ccc(Cl)cc3)cc1CC2
InChIKey: CKJUOOCPNSKESC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 342.78, ALogP 3.95, HBA 4, HBD 1, PSA 68.26, QED 0.78
Compound (SMILES): COc1ccc(-n2cnnc2SCC(=O)NC2CCCc3ccccc32)cc1
InChIKey: FWNZPHIROWUATF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 394.5, ALogP 3.56, HBA 6, HBD 1, PSA 69.04, QED 0.65
Compound (SMILES): CCCCc1ccc(NS(=O)(=O)N(C)C)cc1
InChIKey: JVCIEJKSJVNNIS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 256.37, ALogP 2.25, HBA 2, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): CCOC(=O)C(CCCOc1ccccc1)C(=O)OCC
InChIKey: AMGGSCWBFBWZTO-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 294.35, ALogP 2.59, HBA 5, HBD 0, PSA 61.83, QED 0.4
Compound (SMILES): COc1ccc(NC(S)=Nc2cc(-c3ccccc3)[nH]n2)cc1Cl
InChIKey: KWHRVNJXXFGXLL-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 358.85, ALogP 4.77, HBA 3, HBD 3, PSA 62.3, QED 0.36
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N(C)C)n(C[C@H](O)CO)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: QDWZMDZOIYIRKY-QHHWNSBVSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 545.64, ALogP 2.11, HBA 7, HBD 2, PSA 112.31, QED 0.42
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(SCC(N)=O)n2)cc1
InChIKey: IWWHTQSADNYGFE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 343.33, ALogP 2.75, HBA 5, HBD 1, PSA 78.1, QED 0.67
Compound (SMILES): Cc1cccc2sc(NC(=O)C3CCCO3)nc12
InChIKey: SJXBQRZUENKNEV-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 262.33, ALogP 2.72, HBA 4, HBD 1, PSA 51.22, QED 0.9
Compound (SMILES): CC(=O)C1=NN(c2ccccc2)C(c2cccs2)N1c1ccccc1
InChIKey: TXHNVTOGOZAUQR-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 347.44, ALogP 4.68, HBA 5, HBD 0, PSA 35.91, QED 0.69
Compound (SMILES): CC1CCN(C(=O)Cn2cc(C(=O)c3ccco3)c3ccccc32)CC1
InChIKey: DRJZONUWZRGACZ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 350.42, ALogP 3.72, HBA 4, HBD 0, PSA 55.45, QED 0.67
Compound (SMILES): COc1ccc2[nH]cc(CCNc3cc(-c4ccccc4Cl)ncn3)c2c1
InChIKey: NBZCLJWXXZEGHO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 378.86, ALogP 4.94, HBA 4, HBD 2, PSA 62.83, QED 0.5
Compound (SMILES): COc1ccc(C(=O)N/C(=C\c2cccc3ccccc23)C(=O)NCCc2c[nH]c3ccccc23)cc1OC
InChIKey: LONYNNVHDVPQNH-VEILYXNESA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 519.6, ALogP 5.47, HBA 4, HBD 3, PSA 92.45, QED 0.23
Compound (SMILES): O=C(CN1C(=O)c2cccnc2Oc2ccc(Cl)cc21)Nc1ccccc1F
InChIKey: AHIGPPUNXCCZEL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 397.79, ALogP 4.27, HBA 4, HBD 1, PSA 71.53, QED 0.72
Compound (SMILES): Cn1c2ccccc2c2cc(C(=O)NNS(=O)(=O)c3ccc(F)cc3)sc21
InChIKey: BTJSDALZDZBBJN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 403.46, ALogP 3.16, HBA 5, HBD 2, PSA 80.2, QED 0.51
Compound (SMILES): CC(C)Oc1ccccc1-c1n[nH]c(SCC(=O)O)n1
InChIKey: PKQRPTBQWYLOJD-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 293.35, ALogP 2.44, HBA 5, HBD 2, PSA 88.1, QED 0.8
Compound (SMILES): COc1ccc(C)cc1NC(=O)Nc1ccccc1
InChIKey: ZXSDEMMHOBIDMY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 256.31, ALogP 3.65, HBA 2, HBD 2, PSA 50.36, QED 0.88