lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C2CCCN(S(=O)(=O)c3ccccc3)C2)CC1
InChIKey: MNYGOWWLHKBCNU-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 409.51, ALogP 1.39, HBA 5, HBD 0, PSA 87.23, QED 0.75
Compound (SMILES): COC(=O)c1cccc(NC(S)=Nc2cccc(Cl)c2Cl)c1
InChIKey: RINNOMSFPQVJFC-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 355.25, ALogP 4.81, HBA 3, HBD 2, PSA 50.69, QED 0.36
Compound (SMILES): O=C(C1CCC(CNc2c(N3CCCCC3)c(=O)c2=O)CC1)N1CCCCC1
InChIKey: RJKGVFSMGOUWQC-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 387.52, ALogP 2.5, HBA 5, HBD 1, PSA 69.72, QED 0.79
Compound (SMILES): CCCn1nc(C(=O)NCC2COc3ccccc3O2)c2ccccc2c1=O
InChIKey: HTIRZHUDTSTCNS-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 379.42, ALogP 2.38, HBA 6, HBD 1, PSA 82.45, QED 0.74
Compound (SMILES): COc1cccc(C(c2nnnn2Cc2ccco2)N2CCN(Cc3ccccc3)CC2)c1OC.Cl
InChIKey: AIAXMKSXEJQLOK-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 474.57, ALogP 3.24, HBA 9, HBD 0, PSA 81.68, QED 0.37
Compound (SMILES): CC1=C(C(N)=O)C(c2ccc3c(c2)OCO3)n2nc(-c3cccc(C)c3)nc2N1
InChIKey: HQSQFZUCRQFSSR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 389.42, ALogP 2.76, HBA 7, HBD 2, PSA 104.29, QED 0.71
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)CCSc2ccccc2)n1
InChIKey: ZBLFZDZPTGYDQP-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 350.47, ALogP 3.37, HBA 6, HBD 1, PSA 68.29, QED 0.58
Compound (SMILES): O=C(Nc1ccc(F)cc1F)NC1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: LBKRKPHMRXTOKX-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 413.42, ALogP 3.08, HBA 3, HBD 2, PSA 78.51, QED 0.81
Compound (SMILES): CC1(OC(=O)c2cccs2)C(=O)C=C2C=C3CCCN3C=C2C1=O
InChIKey: MBHJDYMOILDUEN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 341.39, ALogP 2.62, HBA 6, HBD 0, PSA 63.68, QED 0.61
Compound (SMILES): CC1Sc2ccc(S(=O)(=O)CCC(=O)NC3CCCC(C)C3C)cc2NC1=O
InChIKey: WVHCNRDMENZGHC-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 424.59, ALogP 3.22, HBA 5, HBD 2, PSA 92.34, QED 0.76
Compound (SMILES): CCOc1ccccc1NC(=O)C1CCCN(S(=O)(=O)c2cccs2)C1
InChIKey: UCSGFUVUTYEBAN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 394.52, ALogP 3.19, HBA 5, HBD 1, PSA 75.71, QED 0.82
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(NC(=O)CNC(=O)C2CCCCC2)cc1.Cl
InChIKey: YVODHXNWSMXXOP-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 403.52, ALogP 2.82, HBA 5, HBD 2, PSA 87.74, QED 0.59
Compound (SMILES): Cc1nn(C)c(C)c1C(=O)NN
InChIKey: BQCCNZILZPMIHS-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 168.2, ALogP -0.36, HBA 4, HBD 2, PSA 72.94, QED 0.34
Compound (SMILES): CC1(C)CC(=O)c2c(O)cc(OCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc2O1
InChIKey: AVRYCXOFHOCUBP-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 448.5, ALogP 1.52, HBA 7, HBD 3, PSA 145.02, QED 0.58
Compound (SMILES): CCOc1ccc(NC(=O)[C@@H](NC(=O)c2ccccc2Br)C(C)C)cc1
InChIKey: AUIBNBBJJISQMC-SFHVURJKSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 419.32, ALogP 4.24, HBA 3, HBD 2, PSA 67.43, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccc(Br)cc2)cc1S(=O)(=O)N1CCOCC1
InChIKey: WXOKVBSQOMGNDJ-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 546.47, ALogP 2.09, HBA 6, HBD 2, PSA 121.88, QED 0.52
Compound (SMILES): O=C(O)CCc1nc2ccccc2n(CCc2ccccc2)c1=O
InChIKey: GJKZXPRRHXVZBO-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 322.36, ALogP 2.66, HBA 4, HBD 1, PSA 72.19, QED 0.76
Compound (SMILES): Cc1cccc(CNc2cc(-c3ccccc3CN(C)C)ncn2)c1
InChIKey: GUFKBXRLTCSOIF-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 332.45, ALogP 4.13, HBA 4, HBD 1, PSA 41.05, QED 0.74
Compound (SMILES): CCc1ccc2oc(-c3ccc(NC(=O)c4ccc(OC)c(Br)c4)cc3)nc2c1
InChIKey: GCJNTEUXCPJYRP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 451.32, ALogP 6.08, HBA 4, HBD 1, PSA 64.36, QED 0.4
Compound (SMILES): COc1cc(-c2c(C#N)c(N)nc3c2c(C)nn3-c2ccc(C)c(C)c2)cc(OC)c1OC
InChIKey: MJMWFHNAVKHBBQ-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 443.51, ALogP 4.49, HBA 8, HBD 1, PSA 108.21, QED 0.48
Compound (SMILES): O=C(Cc1cccs1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: ZMYUHWNQSIRLEL-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Confirmation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 2528 (qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 20434 nM (pChEMBL 4.690000057220459)
Descriptors: MW 350.47, ALogP 2.71, HBA 4, HBD 1, PSA 66.48, QED 0.9
Compound (SMILES): COC(=O)C1(Cc2cc(-c3ccc(Cl)cc3)no2)CCN(C(=O)OC(C)(C)C)CC1
InChIKey: BFTHTWGERBPXQJ-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 434.92, ALogP 4.73, HBA 6, HBD 0, PSA 81.87, QED 0.65
Compound (SMILES): COc1ccc(C)cc1NC(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1
InChIKey: CPSPXOLARVGBLH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 447.52, ALogP 4.6, HBA 5, HBD 2, PSA 97.39, QED 0.45
Compound (SMILES): O=c1oc2cc(O)ccc2cc1-c1nnc(Nc2ccccc2F)s1
InChIKey: VRIWYIIXKDOZQR-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 355.35, ALogP 3.9, HBA 7, HBD 2, PSA 88.25, QED 0.54
Compound (SMILES): COc1cccc(Cn2c(=O)c(C)nc3cnc(OC)nc32)c1
InChIKey: RLQWVYBVRNAQGS-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 312.33, ALogP 1.56, HBA 7, HBD 0, PSA 79.13, QED 0.73
Compound (SMILES): COc1ccccc1NC(=O)COc1ccc(Br)cc1CNCCCN1CCOCC1.Cl
InChIKey: SRKIYOOZXIPSSM-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 492.41, ALogP 3.29, HBA 6, HBD 2, PSA 72.06, QED 0.47
Compound (SMILES): O=c1nc2n(c(O)c1C(c1ccc(O)cc1)c1c(O)nc3n(c1=O)CCCS3)CCCS2
InChIKey: GNMKEDNCLCILAB-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 472.55, ALogP 2.09, HBA 11, HBD 3, PSA 130.47, QED 0.49
Compound (SMILES): Cc1ccc(C(=O)c2c[nH]nc2-c2ccccc2O)cc1
InChIKey: RLBBDTJSAYRJHJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 278.31, ALogP 3.32, HBA 3, HBD 2, PSA 65.98, QED 0.72
Compound (SMILES): Cc1cc(C(=O)COc2ncnc3sccc23)c(C)n1C1CC1
InChIKey: DSNYDFXMTMQVOB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 327.41, ALogP 3.71, HBA 6, HBD 0, PSA 57.01, QED 0.67
Compound (SMILES): COc1ccc(N2CCN(C(CNC(=O)C(=O)NCCCO)c3ccco3)CC2)cc1
InChIKey: JDRAORMTCNZWGO-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 430.51, ALogP 0.77, HBA 7, HBD 3, PSA 107.28, QED 0.4
Compound (SMILES): COc1ccc(C)cc1Nc1n[n+](-c2ccccc2)c(-c2ccc(OC)c(OC)c2OC)s1.[Cl-]
InChIKey: YVWCRBZPXMVWJB-UHFFFAOYSA-M
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 464.57, ALogP 5.17, HBA 7, HBD 1, PSA 65.72, QED 0.36
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1NC(=O)Nc1ccc(OC)cc1OC
InChIKey: GIDJQWDKVASQSK-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 390.39, ALogP 3.15, HBA 7, HBD 2, PSA 104.35, QED 0.7
Compound (SMILES): CC1(C)Cc2cccc(OCC(=O)Nc3ccccc3N3CCOCC3)c2O1
InChIKey: SSBSMVMXHRMQKV-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 382.46, ALogP 3.25, HBA 5, HBD 1, PSA 60.03, QED 0.86
Compound (SMILES): O=c1c2[nH]c3ccccc3c2nc(SCc2ccccc2F)n1-c1ccc(F)cc1
InChIKey: QRKVNKMWRPHMJL-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 419.46, ALogP 5.44, HBA 4, HBD 1, PSA 50.68, QED 0.31
Compound (SMILES): COC(=O)c1cccc(NC(=O)CSc2nc3cccnc3n2C)c1
InChIKey: LSBATUITNJQOCI-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 39611 nM (pChEMBL 4.400000095367432)
Descriptors: MW 356.41, ALogP 2.49, HBA 7, HBD 1, PSA 86.11, QED 0.56
Compound (SMILES): N#C/C(=C1\C(=O)Nc2c(Cl)cc(Cl)cc21)c1nnc2n1CCCCC2
InChIKey: QCZLOPQPLXGPLC-SDNWHVSQSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 374.23, ALogP 3.7, HBA 5, HBD 1, PSA 83.6, QED 0.61
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)c2ccccc2C)c(Oc2ccccc2)n1
InChIKey: KGABMIQTKNXAAH-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 353.44, ALogP 4.63, HBA 4, HBD 0, PSA 56.26, QED 0.69
Compound (SMILES): COC(=O)C1C(=O)c2c(C)noc2CC1(C)C
InChIKey: WNXLLQUPJSNZMI-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 237.25, ALogP 1.54, HBA 5, HBD 0, PSA 69.4, QED 0.55
Compound (SMILES): O=C(NCCCO)c1cc2c3ccccc3nc-2c[nH]1
InChIKey: UBOLVAUVXKAFCK-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 269.3, ALogP 1.78, HBA 3, HBD 3, PSA 78.01, QED 0.63
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NC(=O)c3ccccc3Br)sc2c1
InChIKey: CKANPXSAQHASGI-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 411.3, ALogP 3.71, HBA 5, HBD 1, PSA 76.13, QED 0.71
Compound (SMILES): COc1ccc(-n2cc(-c3ccccc3)nc2SC)cc1
InChIKey: AFSQSKCVRDZWHO-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 296.4, ALogP 4.27, HBA 4, HBD 0, PSA 27.05, QED 0.67
Compound (SMILES): O=C(CCc1ccccc1)Nc1ccc2c(c1)OCCO2
InChIKey: ZPAJBAXPAOVCIQ-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 283.33, ALogP 3.03, HBA 3, HBD 1, PSA 47.56, QED 0.94
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: SBUYXLGEEBPFJD-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 385.9, ALogP 2.84, HBA 5, HBD 1, PSA 79.37, QED 0.88
Compound (SMILES): FC(F)(F)c1ccnc(NCc2ccc(Cl)cc2)n1
InChIKey: GQKACKHIEHMSDP-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 287.67, ALogP 3.76, HBA 3, HBD 1, PSA 37.81, QED 0.93
Compound (SMILES): COc1ccc(Nc2oc(-c3ccccc3)nc2C#N)cc1
InChIKey: CBFDROYKBKLBOC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 291.31, ALogP 3.97, HBA 5, HBD 1, PSA 71.08, QED 0.79
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2c(Br)cnn2C)cc1
InChIKey: NEHZGAPLAZOTFP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 338.16, ALogP 2.22, HBA 5, HBD 1, PSA 73.22, QED 0.87
Compound (SMILES): O=C(c1cc2cc(F)ccc2[nH]1)N1CCCC(Nc2ccc(F)cc2)C1
InChIKey: ACLONTYXGCYVFP-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 355.39, ALogP 4.16, HBA 2, HBD 2, PSA 48.13, QED 0.74
Compound (SMILES): Cc1ccccc1CSc1nc2ccsc2c(=O)n1CCC(C)C
InChIKey: NUBHNRGWFPNXFZ-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 358.53, ALogP 5.1, HBA 5, HBD 0, PSA 34.89, QED 0.45
Compound (SMILES): CCOC(=O)c1ccc(Nc2c(OCC)c(=O)c2=O)cc1
InChIKey: RBHCPTYWPKYLEF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 289.29, ALogP 1.6, HBA 6, HBD 1, PSA 81.7, QED 0.64
Compound (SMILES): COCC(C)NC(=O)C(C)Oc1ccccc1
InChIKey: XNCIRGOZKXTFJW-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 237.3, ALogP 1.6, HBA 3, HBD 1, PSA 47.56, QED 0.82
Compound (SMILES): CCCc1cc(O)nc(SCc2nc3ccccc3o2)n1
InChIKey: RLZZWUPFXZAVOI-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 301.37, ALogP 3.57, HBA 6, HBD 1, PSA 72.04, QED 0.57
Compound (SMILES): Cc1cc(C)cc(N(CC(=O)NC(C)(C)C)C(=O)CNC(=O)c2cccs2)c1
InChIKey: NBYMHEYGNHGEES-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 401.53, ALogP 3.04, HBA 4, HBD 2, PSA 78.51, QED 0.78
Compound (SMILES): N#Cc1c(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)sc2c1CCC2
InChIKey: IOQBHNHQZXYJEN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 394.42, ALogP 3.84, HBA 5, HBD 1, PSA 70.71, QED 0.86
Compound (SMILES): Cn1c(N)c(C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)c(=O)n(C)c1=O
InChIKey: PXSBKUSVQKGTGE-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 498.95, ALogP 0.53, HBA 10, HBD 1, PSA 150.77, QED 0.45
Compound (SMILES): CCC1CN(C(=O)N2CCC(C(=O)NCCN(CC)CC)CC2)c2ccccc2O1
InChIKey: CKTQJBOCDOMMLO-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 416.57, ALogP 2.95, HBA 4, HBD 1, PSA 65.12, QED 0.74
Compound (SMILES): Cc1c(C(=O)Nc2ccncc2)sc2nc(-c3ccccc3)cn12
InChIKey: XVXIIXYUAZVULU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 334.4, ALogP 4.02, HBA 5, HBD 1, PSA 59.29, QED 0.62
Compound (SMILES): O=C(COc1ncnc2cc([N+](=O)[O-])ccc12)NC(=O)NC1CCCCC1
InChIKey: KDVPQLYANWWFCQ-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 373.37, ALogP 2.08, HBA 7, HBD 2, PSA 136.35, QED 0.6
Compound (SMILES): O=C(c1ccccc1Cl)N1N=C(c2ccc(Br)cc2)CC1c1nc2ccccc2[nH]1
InChIKey: PWLLIRDEAXSREI-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 479.77, ALogP 5.97, HBA 3, HBD 1, PSA 61.35, QED 0.39
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)C2CCN(S(=O)(=O)c3c(C)noc3/C=C/c3ccccc3F)CC2)C1
InChIKey: DAGRFVVUZCVUCG-ZHACJKMWSA-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 533.62, ALogP 3.49, HBA 7, HBD 0, PSA 110.02, QED 0.5
Compound (SMILES): Oc1c(C(c2ccccc2)N2CCOCC2)sc2nc(-c3ccco3)nn12
InChIKey: AQLFJHMIFTTZKE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 382.45, ALogP 3.18, HBA 8, HBD 1, PSA 76.03, QED 0.58
Compound (SMILES): CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCC(=O)O
InChIKey: BEYWKSIFICEQGH-KUBAVDMBSA-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 385.55, ALogP 5.67, HBA 2, HBD 2, PSA 66.4, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)C2CCS(=O)(=O)C2)cc1OC
InChIKey: BZFIDXXWDJUCFS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 349.43, ALogP 0.51, HBA 6, HBD 0, PSA 89.98, QED 0.77
Compound (SMILES): C[C@@]12CCC=C[C@H]1[C@H](c1ccc3ccccc3c1/C=C/c1ccccc1)N(Cc1ccccc1)C2=O
InChIKey: YGSHEEUBFNOGMP-CPUNNPSDSA-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 469.63, ALogP 8.07, HBA 1, HBD 0, PSA 20.31, QED 0.21
Compound (SMILES): CC(C)c1nc(SCC(=O)NC2CCCC2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIKey: NHTQEISGENGQEF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 391.5, ALogP 1.3, HBA 8, HBD 1, PSA 98.88, QED 0.61
Compound (SMILES): Fc1cc(F)cc(-c2c(-c3ccccc3)ncc3ccc(F)cc23)c1
InChIKey: FUECZKGNOJNFEM-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 335.33, ALogP 5.99, HBA 1, HBD 0, PSA 12.89, QED 0.44
Compound (SMILES): CCN1C(=O)[C@H]2[C@H]3[C@H](O)[C@H](O)C/C(=N/OC[C@@H]4O[C@H](c5ccccc5)C=C[C@@H]4Oc4ccc(OC)cc4)[C@@H]3CC[C@@H]2C1=O
InChIKey: HBPOHOFEDQZIKD-SIGYRIJYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 590.67, ALogP 3.28, HBA 9, HBD 2, PSA 127.12, QED 0.27
Compound (SMILES): C=CCc1ccccc1OCCNCCCOC.O=C(O)C(=O)O
InChIKey: LLYWIRIQMJSNMJ-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 249.35, ALogP 2.42, HBA 3, HBD 1, PSA 30.49, QED 0.51
Compound (SMILES): Cc1nc(O)c2cc(-c3ccccc3)sc2n1
InChIKey: MNZUXCCLJPAXEP-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 242.3, ALogP 3.37, HBA 4, HBD 1, PSA 46.01, QED 0.71
Compound (SMILES): COc1ccc(-n2cnc3ccccc3c2=O)c([N+](=O)[O-])c1
InChIKey: JLENKFTYXQDOCG-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 297.27, ALogP 2.3, HBA 6, HBD 0, PSA 87.26, QED 0.55
Compound (SMILES): COc1cccc(OC)c1OCCCc1c(C)n[nH]c1C
InChIKey: UYZIVAKTTBLCHT-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 290.36, ALogP 3.06, HBA 4, HBD 1, PSA 56.37, QED 0.8
Compound (SMILES): COc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(F)cc1)cn2CC(=O)Nc1ccc(C)cc1C
InChIKey: VPQRBSTVZWBGID-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 494.54, ALogP 4.24, HBA 6, HBD 1, PSA 94.47, QED 0.4
Compound (SMILES): COC(=O)c1cccc(Nc2nn3c(=O)c4cc5c(cc4nc3s2)OCO5)c1
InChIKey: MIXNLPOWXZNRCK-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 396.38, ALogP 2.56, HBA 10, HBD 1, PSA 104.05, QED 0.53
Compound (SMILES): Cc1ccc(/N=C/N(C)/C=N/c2ccc(C)cc2C)c(C)c1
InChIKey: QXAITBQSYVNQDR-ZIOPAAQOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 293.41, ALogP 4.87, HBA 2, HBD 0, PSA 27.96, QED 0.58
Compound (SMILES): Cc1sc2nc(SCC(=O)N(C)C)nc(O)c2c1C
InChIKey: LNQUSAZTYFOUSU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 297.41, ALogP 2.19, HBA 6, HBD 1, PSA 66.32, QED 0.69
Compound (SMILES): c1ccc(-n2ncc3c(NC4CCCC4)ncnc32)cc1
InChIKey: YQFJEGVWUURTDA-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 279.35, ALogP 3.17, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): CC1CCC2C(=O)N(c3ccccc3OC(=O)c3ccccc3)C(=O)C2C1
InChIKey: UZWHLOJRFBMUGX-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT3 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 920, 1317, 1265, 1308, 862 ]
Measurement: IC50 = 9221 nM (pChEMBL 5.039999961853027)
Descriptors: MW 363.41, ALogP 3.83, HBA 4, HBD 0, PSA 63.68, QED 0.47
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@@H]1O
InChIKey: IVOMOUWHDPKRLL-GAWUUDPSSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 329.21, ALogP -0.82, HBA 10, HBD 3, PSA 154.84, QED 0.57
Compound (SMILES): Cc1ccccc1NC(=O)N1CCN(c2ncccn2)CC1
InChIKey: ALKSLVZJNZGOMN-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 297.36, ALogP 2.14, HBA 4, HBD 1, PSA 61.36, QED 0.92
Compound (SMILES): Cc1ccc(OCC(=O)NN=C2C3CC4CC(C3)CC2C4)cc1
InChIKey: VESULSUALHUMJL-VZCXRCSSSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 312.41, ALogP 3.3, HBA 3, HBD 1, PSA 50.69, QED 0.87
Compound (SMILES): COc1ccc(CCNC(=O)Cn2c(=O)nc(-c3ccccc3F)c3cc(Cl)ccc32)cc1OC
InChIKey: MOPJQRAFYUWQAA-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 495.94, ALogP 4.23, HBA 6, HBD 1, PSA 82.45, QED 0.4
Compound (SMILES): Sc1nnc(-c2ccc(Cl)cc2)n1CCCN1CCOCC1
InChIKey: JSGRMCRCOIHKTI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 338.86, ALogP 2.61, HBA 6, HBD 1, PSA 43.18, QED 0.85
Compound (SMILES): CC(=O)Nc1ccc(C2Nc3ccccc3C(=O)N2C2CCCCC2)cc1
InChIKey: PJKYIDMIQHJUAB-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 363.46, ALogP 4.54, HBA 3, HBD 2, PSA 61.44, QED 0.84
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2ccc(Br)cn2)n1
InChIKey: NDSPFIUVDBETQZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 353.25, ALogP 2.98, HBA 5, HBD 1, PSA 67.77, QED 0.68
Compound (SMILES): Cc1ccc(-c2noc(-c3ccno3)n2)cc1
InChIKey: KIKNDABODJWBNI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 227.22, ALogP 2.7, HBA 5, HBD 0, PSA 64.95, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)c(Cl)c1
InChIKey: UKZFUQTWSLKHHF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 303.75, ALogP 3.67, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): CCN(C(=O)CSc1nc2n[nH]c(C)c2c(=N)n1-c1cccc(OC)c1)c1cccc(C)c1
InChIKey: DTEWPBQRLFLAFT-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 462.58, ALogP 4, HBA 7, HBD 2, PSA 99.89, QED 0.32
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)C2c2ccncc2)cc1
InChIKey: PGCCGZQSMVNTHW-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 478.53, ALogP 2.51, HBA 7, HBD 1, PSA 120.77, QED 0.52
Compound (SMILES): C=CCn1c(N)c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc21
InChIKey: NZVUUDIKFLEQDP-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 370.46, ALogP 3.25, HBA 7, HBD 1, PSA 90.87, QED 0.56
Compound (SMILES): CN(C)c1ccc(C2Nc3ccccc3C(=O)N2NS(=O)(=O)c2ccccc2)cc1
InChIKey: UHPBKQBWHFEVND-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 422.51, ALogP 3.21, HBA 5, HBD 2, PSA 81.75, QED 0.66