lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCn1c(=O)n(CCC#N)c(=O)n(CCC#N)c1=O
InChIKey: ZYXSWFOMIGSKSD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 275.27, ALogP -0.81, HBA 8, HBD 0, PSA 113.58, QED 0.63
Compound (SMILES): O=C(O)C(=O)O.O=C(c1cccs1)N1CCN(Cc2cccnc2)CC1
InChIKey: SSSFBMUDARIVOZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 287.39, ALogP 2.1, HBA 4, HBD 0, PSA 36.44, QED 0.87
Compound (SMILES): CN=C(S)N(CCO)Cc1cc2cc3c(cc2nc1O)OCO3
InChIKey: VHLPXENJGUMFEO-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 335.39, ALogP 1.38, HBA 6, HBD 3, PSA 87.41, QED 0.44
Compound (SMILES): CCc1ccc(CNC(=O)CCCn2c(=O)c3cccn3c3cccnc32)cc1
InChIKey: LSCFVKZFJHXFSI-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 388.47, ALogP 3.31, HBA 5, HBD 1, PSA 68.4, QED 0.53
Compound (SMILES): Cn1cnnc1-c1cccc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)c1
InChIKey: LFDRICHRQFXOKL-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 397.46, ALogP 2.41, HBA 6, HBD 1, PSA 97.19, QED 0.71
Compound (SMILES): COc1ccccc1CCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIKey: RTYFXSCWDLZDDU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 388.49, ALogP 3.05, HBA 4, HBD 1, PSA 75.71, QED 0.79
Compound (SMILES): Cc1cccc(C)c1NC(=O)c1sc(Cl)nc1C
InChIKey: OBSARIGTIAKPKM-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 280.78, ALogP 3.97, HBA 3, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): COc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C)C(=O)NC3CCCC3)n2)cc1OC
InChIKey: AFFSYQNBVLOHMA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 498.61, ALogP 2.89, HBA 9, HBD 1, PSA 111.47, QED 0.46
Compound (SMILES): O=C(NCc1ccccc1Cl)c1ccc(Br)o1
InChIKey: QYYSOTGPGNSGQH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 314.57, ALogP 3.63, HBA 2, HBD 1, PSA 42.24, QED 0.94
Compound (SMILES): COc1cc(C)c(/C=C(\C#N)C(=O)Nc2cccc(C)c2)cc1C(C)C
InChIKey: JEARHIQPHGUINN-WOJGMQOQSA-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 348.45, ALogP 4.98, HBA 3, HBD 1, PSA 62.12, QED 0.61
Compound (SMILES): Cc1cc(C)c(C)c(C(=O)CSc2nnc(C)c(O)n2)c1C
InChIKey: ONEQXGAABZAZSL-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 317.41, ALogP 3.09, HBA 6, HBD 1, PSA 75.97, QED 0.69
Compound (SMILES): CCCC(=O)N(CCc1ccccc1)Cc1nc(O)c2ccccc2n1
InChIKey: QIEBFLCHNHPKEK-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 349.43, ALogP 3.71, HBA 4, HBD 1, PSA 66.32, QED 0.71
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)C3CCN(S(=O)(=O)Cc4ccccc4)CC3)CC2)cc1
InChIKey: VSDMOWFMTXQCFS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 469.61, ALogP 2.78, HBA 5, HBD 0, PSA 78, QED 0.61
Compound (SMILES): Cc1sc2nc(CN3CCCC3)nc(N3CCN(C(=O)c4ccco4)CC3)c2c1C
InChIKey: IFVDIDRRJBOMQA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 425.56, ALogP 3.46, HBA 7, HBD 0, PSA 65.71, QED 0.64
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCc4ccco4)cc3n2)cc1
InChIKey: KBGGOKIGTSIMGV-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 416.36, ALogP 3.95, HBA 6, HBD 1, PSA 81.66, QED 0.53
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)Nc2cc(C)ccc2C)c1C
InChIKey: KFKOUZQLHGDFDU-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 284.36, ALogP 3.7, HBA 2, HBD 2, PSA 61.96, QED 0.84
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2nc3nc(C)cc(C(F)F)n3n2)cc1
InChIKey: ZYSYQCXIEBEDFD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 488.48, ALogP 3.43, HBA 8, HBD 2, PSA 127.58, QED 0.41
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2cc(-c3ccc(C)cc3)on2)C1
InChIKey: YPNBBSPAPLQAFB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 342.4, ALogP 3.07, HBA 5, HBD 0, PSA 72.64, QED 0.8
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2csc(-c3cccs3)n2)cc1
InChIKey: MDBTVZZZZDKCBV-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 350.49, ALogP 3.66, HBA 5, HBD 1, PSA 59.06, QED 0.76
Compound (SMILES): CCCCCC1CC(CC(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2)C(=O)O1
InChIKey: WORCYIYHCAMEQJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 393.47, ALogP 3.31, HBA 6, HBD 2, PSA 110.57, QED 0.23
Compound (SMILES): NC(=O)CN(C/C=C/c1ccccc1)C/C=C/c1ccccc1
InChIKey: APSFEFOXJCUHPN-FNCQTZNRSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 306.41, ALogP 3.2, HBA 2, HBD 1, PSA 46.33, QED 0.81
Compound (SMILES): CCOC(=O)Nc1cc(C(=O)OCC)c(C)nc1C
InChIKey: CGZZUSCOZCYYSJ-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 266.3, ALogP 2.44, HBA 5, HBD 1, PSA 77.52, QED 0.85
Compound (SMILES): Cn1cc(CNCc2c[nH]nc2-c2ccc(F)cc2)c(-c2ccc3c(c2)OCCO3)n1
InChIKey: LWSYKNQDOWBAJG-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 419.46, ALogP 3.68, HBA 6, HBD 2, PSA 76.99, QED 0.5
Compound (SMILES): O=C(NC1CC1)c1ccc2c(c1)NC(=O)c1ccccc1S2
InChIKey: BAWIBKGOMJWPDH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 310.38, ALogP 3.3, HBA 3, HBD 2, PSA 58.2, QED 0.89
Compound (SMILES): O=C(NNC(=S)NC(=O)c1ccccc1[N+](=O)[O-])c1ccccc1[N+](=O)[O-]
InChIKey: PNTYXJYCTNQGMX-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 389.35, ALogP 1.45, HBA 7, HBD 3, PSA 156.51, QED 0.4
Compound (SMILES): CC(C)c1nc(SCC(=O)NC2CCCCC2)c2ccccc2n1
InChIKey: JUZNQPKBQSEWMR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 343.5, ALogP 4.29, HBA 4, HBD 1, PSA 54.88, QED 0.65
Compound (SMILES): CCCc1nnc(NC(=O)C(CC)OC(=O)c2cc(C)nc3ccccc23)s1
InChIKey: BJFXPHSMZZKTJG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 398.49, ALogP 3.92, HBA 7, HBD 1, PSA 94.07, QED 0.61
Compound (SMILES): CCCCCCC1CC(CSc2nc[nH]n2)OC1=O
InChIKey: KDNSRQZQDQQWDU-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 283.4, ALogP 2.8, HBA 5, HBD 1, PSA 67.87, QED 0.45
Compound (SMILES): Cc1ccc(N2CC(C(=O)N3CCCCC3)CC2=O)cc1C
InChIKey: ARCTVSLKOAAPCT-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 300.4, ALogP 2.67, HBA 2, HBD 0, PSA 40.62, QED 0.84
Compound (SMILES): Clc1ccc(OCCCn2ccnc2)c(Br)c1.O=C(O)C(=O)O
InChIKey: YTTZLBQAXSUSJA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 315.6, ALogP 3.77, HBA 3, HBD 0, PSA 27.05, QED 0.79
Compound (SMILES): O=C(CCS(=O)(=O)c1ccc(Cl)cc1)Nc1nc(-c2ccncc2)cs1
InChIKey: MLSIIIMAQNQEOV-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 709 nM (pChEMBL 6.150000095367432)
Descriptors: MW 407.9, ALogP 3.66, HBA 6, HBD 1, PSA 89.02, QED 0.67
Compound (SMILES): Cc1ccc2c(c1)/C(=C/c1ccccc1C)C(=O)N2
InChIKey: PPVWIMFCTNWERR-GDNBJRDFSA-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 249.31, ALogP 3.8, HBA 1, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): CN1C(=O)/C(=C/c2ccc(OCc3ccccc3F)cc2)NC1=S
InChIKey: QKHYYHQPMIESEW-YBEGLDIGSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 342.4, ALogP 3.09, HBA 3, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): Cn1c(=O)c(C(=O)COc2ccc(C#N)cc2)c(N)n(Cc2ccccc2)c1=O
InChIKey: FVBDGWCLWDOGFC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 390.4, ALogP 1.31, HBA 8, HBD 1, PSA 120.11, QED 0.63
Compound (SMILES): CNC(=O)NC(=O)C(C)N1CCN(C/C=C/c2ccccc2)CC1
InChIKey: XSJQAXZNJJLHST-RMKNXTFCSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 330.43, ALogP 1.16, HBA 4, HBD 2, PSA 64.68, QED 0.85
Compound (SMILES): Cc1nc(SCCC(=O)O)c2ccccc2n1
InChIKey: BWOVZKBKWYSBAR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 5959 nM (pChEMBL 5.21999979019165)
Descriptors: MW 248.31, ALogP 2.51, HBA 4, HBD 1, PSA 63.08, QED 0.66
Compound (SMILES): COC(=O)C1=[N+]([O-])OC(C(=O)OC)C1c1c[nH]c2ccccc12
InChIKey: GGDHLOFDJQLUTD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 318.29, ALogP 0.86, HBA 6, HBD 1, PSA 103.69, QED 0.66
Compound (SMILES): Cc1nn(C)c(C)c1/C=C1/CC2C3CC=C4CC(O)CCC4(C)C3CCC2(C)C1=O
InChIKey: LLACSJNGOUDMMQ-ATVHPVEESA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 408.59, ALogP 4.92, HBA 4, HBD 1, PSA 55.12, QED 0.53
Compound (SMILES): COc1ccccc1CC(=O)Nc1cccc(C(=O)Nc2nccs2)c1
InChIKey: VBCXSHPGTCEPPG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 367.43, ALogP 3.59, HBA 5, HBD 2, PSA 80.32, QED 0.7
Compound (SMILES): COc1ccc(OC)c(NC(=O)CCc2c[nH]c3ccccc23)c1
InChIKey: PCGNIIBSYYTNDA-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 324.38, ALogP 3.76, HBA 3, HBD 2, PSA 63.35, QED 0.73
Compound (SMILES): CCc1onc(C)c1C(=O)Nc1cc(C)ccc1OC
InChIKey: PMJVFGXKSQQZCG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 274.32, ALogP 3.11, HBA 4, HBD 1, PSA 64.36, QED 0.93
Compound (SMILES): COc1cc(C(=O)NCCN2CCCC2)cc(OC)c1OC.Cl
InChIKey: VWXSHDFWAUAHOK-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 308.38, ALogP 1.54, HBA 5, HBD 1, PSA 60.03, QED 0.83
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)c1
InChIKey: UCBMQRQGVHKGBE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 446.48, ALogP 2.09, HBA 7, HBD 1, PSA 119.08, QED 0.49
Compound (SMILES): Cc1ccc(C)c(-n2c(SCC(=O)NC(C(=O)O)C(C)C)nnc2-c2cccc(Cl)c2)c1
InChIKey: JFWJDYXKMJMTTC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 473, ALogP 4.52, HBA 6, HBD 2, PSA 97.11, QED 0.47
Compound (SMILES): CN=C(NC)SCc1nc(O)c2sccc2n1.Cl
InChIKey: YCOKKIJIEXKQKD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 268.37, ALogP 1.84, HBA 6, HBD 2, PSA 70.4, QED 0.64
Compound (SMILES): CCc1cc(=O)oc2c3c(cc(OCC(=O)N[C@H](C(=O)O)[C@H](C)CC)c12)OC(C)(C)CC3
InChIKey: BVOSPHPLOKYAIW-ASSNKEHSSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 445.51, ALogP 3.45, HBA 6, HBD 2, PSA 115.07, QED 0.6
Compound (SMILES): CCOc1cc(Cl)c(S(=O)(=O)NCCCn2ccnc2)cc1Cl
InChIKey: UGWNQKKTBWUWKU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 378.28, ALogP 2.96, HBA 5, HBD 1, PSA 73.22, QED 0.72
Compound (SMILES): Fc1ccc(-c2nc(-c3cnccn3)no2)c(Cl)c1
InChIKey: UZPLBNVRQRJTAB-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 276.66, ALogP 2.99, HBA 5, HBD 0, PSA 64.7, QED 0.72
Compound (SMILES): CCCCCCCCn1cc(C(C)=O)c(=O)[nH]c1=O
InChIKey: BMBUFSGURLFLPU-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 266.34, ALogP 2.1, HBA 4, HBD 1, PSA 71.93, QED 0.58
Compound (SMILES): CC(C)CN(C(=O)COC(=O)CCc1c[nH]c2ccccc12)C1CCS(=O)(=O)C1
InChIKey: ATSZEVWKQUVFOC-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 420.53, ALogP 2.32, HBA 5, HBD 1, PSA 96.54, QED 0.66
Compound (SMILES): CCn1c(=O)c(C(C)=O)nc2ccccc21
InChIKey: OWGBZKZEQVWGLN-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 216.24, ALogP 1.62, HBA 4, HBD 0, PSA 51.96, QED 0.72
Compound (SMILES): Cc1ccc(C2CC2C(=O)NN)cc1
InChIKey: FIPFFUWDRAOWFF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 190.25, ALogP 1.09, HBA 2, HBD 2, PSA 55.12, QED 0.42
Compound (SMILES): COc1ccc2nc(O)c(C(=O)O)cc2c1
InChIKey: UQSQHYZKZYCWPQ-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 219.2, ALogP 1.65, HBA 4, HBD 2, PSA 79.65, QED 0.8
Compound (SMILES): CN(C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccccc1C(=O)O
InChIKey: DDTPPBNCDOFEFP-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 438.89, ALogP 2.34, HBA 5, HBD 1, PSA 104.22, QED 0.77
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cccc([N+](=O)[O-])c1)c1ccc(C)cc1
InChIKey: SNSVZTHUOICXQJ-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 469.52, ALogP 4.05, HBA 6, HBD 1, PSA 118.85, QED 0.39
Compound (SMILES): COc1ccc(Oc2coc3cc(OC(=O)c4cccs4)ccc3c2=O)cc1
InChIKey: NLTINAPNEBXCHE-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 394.4, ALogP 4.87, HBA 7, HBD 0, PSA 74.97, QED 0.35
Compound (SMILES): CC(C)c1nc2sc3c(c2c(=O)o1)CCCC3
InChIKey: WNMYWUXZCMDBAH-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 249.33, ALogP 3.25, HBA 4, HBD 0, PSA 43.1, QED 0.78
Compound (SMILES): CC1Sc2ccc(S(=O)(=O)CCC(=O)N(C)Cc3ccccc3)cc2NC1=O
InChIKey: YYIAQEJDYHWNAB-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 418.54, ALogP 2.94, HBA 5, HBD 1, PSA 83.55, QED 0.78
Compound (SMILES): CCN(CC)C(=O)c1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: AKXDHWGVGBLNKW-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 364.37, ALogP 4.44, HBA 2, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): O=C1CCC(=O)N1N1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O
InChIKey: COVQKGUPSPUWDR-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 372.38, ALogP 1.94, HBA 4, HBD 0, PSA 74.76, QED 0.72
Compound (SMILES): CC(NC(=O)c1ccc(F)cc1)c1ccc2c(c1)CCCC2
InChIKey: IWIXKKNDUPVOGE-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 297.37, ALogP 4.2, HBA 1, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): Cc1cc2cc(C(c3nnnn3C(C)(C)C)N(Cc3ccco3)CC3CCCO3)c(O)nc2cc1C
InChIKey: MCVAKWGRUPQAOJ-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 490.61, ALogP 4.66, HBA 9, HBD 1, PSA 102.33, QED 0.4
Compound (SMILES): CCn1ncc(Br)c1C(=O)Nc1ccn(C23CC4CC(CC(C4)C2)C3)n1
InChIKey: OEGINYLJIHSNEC-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 418.34, ALogP 4.04, HBA 5, HBD 1, PSA 64.74, QED 0.82
Compound (SMILES): CCOC(=O)CC(=O)CSc1ncnc2c1oc1ccccc12
InChIKey: GVICDJHRPLLWEN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 > 31040 nM (pChEMBL 4.507999897003174)
Descriptors: MW 330.37, ALogP 2.99, HBA 7, HBD 0, PSA 82.29, QED 0.3
Compound (SMILES): CCc1nc2ccccc2n(CCOCCOCCn2c(=O)c(CC)nc3ccccc32)c1=O
InChIKey: YWBZJDHCXLSNFR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 462.55, ALogP 2.96, HBA 8, HBD 0, PSA 88.24, QED 0.32
Compound (SMILES): COCCN=C(S)Nc1ccc2[nH]c(O)nc2c1
InChIKey: YNFXXYDWQRUOLU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 266.33, ALogP 1.61, HBA 4, HBD 4, PSA 82.53, QED 0.29
Compound (SMILES): COc1cccc(C(=O)c2cc3cc(Cl)ccc3[nH]2)c1
InChIKey: JMTXIYYFDHUZED-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 285.73, ALogP 4.06, HBA 2, HBD 1, PSA 42.09, QED 0.74
Compound (SMILES): Cc1ccc2nc(O)c(CN(CCCN(C)C)C(=O)Nc3ccc(Cl)cc3)cc2c1
InChIKey: AVODYJIIUJTXBW-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 426.95, ALogP 4.89, HBA 4, HBD 2, PSA 68.7, QED 0.56
Compound (SMILES): COCCNC(=O)CSc1ncnc2sc(-c3ccccc3)cc12
InChIKey: JHFUFUPTXDHQQH-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 359.48, ALogP 3.21, HBA 6, HBD 1, PSA 64.11, QED 0.4
Compound (SMILES): Cc1cc(-n2c(C)cc(C(=O)CSc3nc4ccccc4c(=O)n3Cc3ccco3)c2C)no1
InChIKey: BDOJPXUXMAGZRR-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 474.54, ALogP 4.72, HBA 9, HBD 0, PSA 96.06, QED 0.19
Compound (SMILES): C=CCN(CC=C)C(=O)C1CCC(C(=O)N(CC=C)CC=C)CC1
InChIKey: LUANGBZEIUHEOZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 330.47, ALogP 3.19, HBA 2, HBD 0, PSA 40.62, QED 0.58
Compound (SMILES): CC1=CC(=O)OC1Cc1ccncc1
InChIKey: ATKAXEGZMCDWNV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 189.21, ALogP 1.5, HBA 3, HBD 0, PSA 39.19, QED 0.66
Compound (SMILES): COc1cccc(C(=O)Nc2cc(C)on2)c1OC
InChIKey: TWXOMNRQBMERFX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 262.26, ALogP 2.25, HBA 5, HBD 1, PSA 73.59, QED 0.91
Compound (SMILES): CCCCCc1c(O)nc(SCCN(CC)CC)nc1O.Cl
InChIKey: MHGKFLLEVIYLDF-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 313.47, ALogP 3.05, HBA 6, HBD 2, PSA 69.48, QED 0.39
Compound (SMILES): CCOc1ccc2c(c1)C(c1ccccc1)=NNC(c1ccccc1)=N2
InChIKey: JAXOWPJPXYASFE-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 341.41, ALogP 4.52, HBA 4, HBD 1, PSA 45.98, QED 0.76
Compound (SMILES): CCOC(=O)c1ccc(NC2c3ccccc3C(=O)N2c2cccnc2)cc1
InChIKey: WUNLPTYESRFQGA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 373.41, ALogP 4.03, HBA 5, HBD 1, PSA 71.53, QED 0.68
Compound (SMILES): COc1ccc(C)cc1NC(=O)C(OC(=O)CNC(=O)c1ccc(Br)cc1)c1ccccc1
InChIKey: IBJDSXHRQJSMMM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 511.37, ALogP 4.42, HBA 5, HBD 2, PSA 93.73, QED 0.44
Compound (SMILES): O=C(c1cscn1)N1CCCC(N2CCN(c3ccc(F)cc3)CC2)C1
InChIKey: DFMZEQSCAISEKN-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 374.49, ALogP 2.71, HBA 5, HBD 0, PSA 39.68, QED 0.83
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2ccc(/C=C3/N=C(c4ccccc4)OC3=O)cc2)cc1
InChIKey: ZGQKYALMBZZETF-RCCKNPSSSA-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 419.46, ALogP 4.11, HBA 6, HBD 0, PSA 82.03, QED 0.35
Compound (SMILES): CCOC(=O)c1ccc2c(c1)N(CC#N)C(=O)C(C)(C)O2
InChIKey: FDEXAFIHYHMKEG-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 288.3, ALogP 1.89, HBA 5, HBD 0, PSA 79.63, QED 0.63
Compound (SMILES): COCC(C)N1CCC(Oc2ccc(C(=O)NCc3ccccn3)cc2)CC1
InChIKey: SHNKHWJPJPVARN-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 383.49, ALogP 2.89, HBA 5, HBD 1, PSA 63.69, QED 0.76
Compound (SMILES): COCc1nc(O)c2c3c(sc2n1)CCCC3
InChIKey: RCPJURFJDJJINB-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 250.32, ALogP 2.42, HBA 5, HBD 1, PSA 55.24, QED 0.89
Compound (SMILES): Cc1ccc(Nc2nc(C)cs2)cc1
InChIKey: JSSVKDCUZCRZDK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 204.3, ALogP 3.5, HBA 3, HBD 1, PSA 24.92, QED 0.81
Compound (SMILES): CC(C)NS(=O)(=O)c1ccc(OCC(=O)NCc2ccco2)cc1
InChIKey: YHXLWCCOAUZRDK-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 352.41, ALogP 1.66, HBA 5, HBD 2, PSA 97.64, QED 0.75
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc2c(c1)OCO2
InChIKey: PBTGQEUOORXXLP-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 402.47, ALogP 3.15, HBA 5, HBD 1, PSA 84.94, QED 0.85
Compound (SMILES): CCN(Cc1ccccc1)C(=O)COC(=O)c1cc(O)nc2ccccc12
InChIKey: ZRQFRYRCPNHTMN-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 364.4, ALogP 3.15, HBA 5, HBD 1, PSA 79.73, QED 0.68