lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1ccnc1CN(C)Cc1nc(-c2cccc(Cl)c2)no1
InChIKey: HGSYLZBSKXKEDB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 331.81, ALogP 3.24, HBA 6, HBD 0, PSA 59.98, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)C2(C(=O)NC3CCCC3)CC2)cc1
InChIKey: OYHFVSBATDFTMK-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 307.42, ALogP 2.36, HBA 3, HBD 1, PSA 63.24, QED 0.93
Compound (SMILES): CSc1ccc(C2Nc3cccc4cccc(c34)N2)cc1
InChIKey: ZGSXAZRGUJZVBY-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 292.41, ALogP 5.1, HBA 3, HBD 2, PSA 24.06, QED 0.64
Compound (SMILES): Cc1ccc(-n2nc(C)c3c2OC(N)=C(C#N)C3c2cccs2)cc1
InChIKey: IEOMMXNNYUWXOO-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 348.43, ALogP 3.77, HBA 6, HBD 1, PSA 76.86, QED 0.76
Compound (SMILES): O=C(O)CCCC(=O)OCCCCc1cccs1
InChIKey: SLLBJPODWZUPEE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 270.35, ALogP 2.87, HBA 4, HBD 1, PSA 63.6, QED 0.55
Compound (SMILES): Cc1ccc2[nH]c(=O)c3cc(C(=O)N(CCCOC(C)C)Cc4ccco4)sc3c2c1
InChIKey: URIXKDVBEXJOBD-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 438.55, ALogP 5.1, HBA 5, HBD 1, PSA 75.54, QED 0.39
Compound (SMILES): CC(C)OC(=O)CSc1nc2c(c(C3CC=CCC3)c1C#N)CCC2
InChIKey: BYJMITRGJOUKAS-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 356.49, ALogP 4.31, HBA 5, HBD 0, PSA 62.98, QED 0.45
Compound (SMILES): COC(=O)C(C)Sc1nc2c(c(=O)n(C)c(=O)n2C)n1CCC(C)C
InChIKey: WCZXQLRGOLIDEO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 368.46, ALogP 1.13, HBA 9, HBD 0, PSA 88.12, QED 0.56
Compound (SMILES): CCCCn1c(SCC(=O)Nc2nnc(C)s2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: CBBUWAUCLQEIKW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 423.52, ALogP 1.12, HBA 11, HBD 1, PSA 116.7, QED 0.57
Compound (SMILES): COc1cccc(C(O)c2nc3ccccc3n2C(C)C)c1OC
InChIKey: BPWOPLTZPNDAOR-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 326.4, ALogP 3.72, HBA 5, HBD 1, PSA 56.51, QED 0.78
Compound (SMILES): CCOc1ccc(N2C(=O)C3CC(C)=C(C)CC3C2=O)c([N+](=O)[O-])c1
InChIKey: RYVUKMBSSWACAK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 344.37, ALogP 3.23, HBA 5, HBD 0, PSA 89.75, QED 0.36
Compound (SMILES): Cn1c(C2CCCCC2)nc2ccccc21
InChIKey: CPSWFAFTCAVDJH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 214.31, ALogP 3.62, HBA 2, HBD 0, PSA 17.82, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)CSc2ncnc3ccccc23)cc1S(=O)(=O)N1CCCCC1
InChIKey: WDFDYFQOSSRKDG-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 456.59, ALogP 3.84, HBA 6, HBD 1, PSA 92.26, QED 0.45
Compound (SMILES): COc1ccc2nc(N3CCN(C(=O)C4CC4)CC3)sc2c1
InChIKey: QCQWZTDXXVGXKB-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 317.41, ALogP 2.36, HBA 5, HBD 0, PSA 45.67, QED 0.87
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)NC(C)c3ccccc3)CC2)c1
InChIKey: GIDFTSPCKXBXIU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 432.54, ALogP 2.98, HBA 5, HBD 1, PSA 84.94, QED 0.73
Compound (SMILES): CCOc1ccc(NC(=O)CCc2nc3cccnc3n2Cc2ccc(OC)cc2)cc1
InChIKey: QRFMQLBFYXLXOD-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 430.51, ALogP 4.46, HBA 6, HBD 1, PSA 78.27, QED 0.42
Compound (SMILES): CCn1c(SCc2ccccc2)nnc1C1CCCCC1
InChIKey: GDJLBLTYEUKEJI-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 301.46, ALogP 4.64, HBA 4, HBD 0, PSA 30.71, QED 0.75
Compound (SMILES): Cc1ccc(C2=NN(CCC(=O)N3CCC4(CC3)OCCO4)C(=O)CC2)cc1
InChIKey: UOOSSOCTIJNVTJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 385.46, ALogP 2.08, HBA 5, HBD 0, PSA 71.44, QED 0.8
Compound (SMILES): COC(=O)c1ccc(OCC(O)Cn2cnc3cc(C)c(C)cc32)cc1
InChIKey: BPMLMTQLZUEWHO-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 354.41, ALogP 2.88, HBA 6, HBD 1, PSA 73.58, QED 0.69
Compound (SMILES): CCOC(=O)c1[nH]c2ccccc2c1C=C1C(=O)N(C)C(=O)N(C)C1=O
InChIKey: MUSNSPQOFQVVNJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 355.35, ALogP 1.78, HBA 5, HBD 1, PSA 99.78, QED 0.51
Compound (SMILES): C=CCc1ccc(OCCOCCNCCCC)c(OC)c1
InChIKey: CSHAXZZPEKPKQK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 307.43, ALogP 3.21, HBA 4, HBD 1, PSA 39.72, QED 0.45
Compound (SMILES): CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(-c2ccc(F)c(Cl)c2)c(=O)c2sc3ccccc3c21
InChIKey: YDESAEZTFZAJDV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 522, ALogP 5.21, HBA 6, HBD 0, PSA 64.31, QED 0.31
Compound (SMILES): CCC(=O)NC1=C(NC(C)c2ccccc2)C(=O)c2ccccc2C1=O
InChIKey: YMRBKGLLUXSTNH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 348.4, ALogP 3.15, HBA 4, HBD 2, PSA 75.27, QED 0.87
Compound (SMILES): CCCC[C@H]1C[C@@H]1[C@@H]1N(P(=O)(c2ccccc2)c2ccccc2)[C@](CO)(c2ccccc2)CC12CC2
InChIKey: KTEAHLTXFFPKCF-FMQHXAFDSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 499.64, ALogP 6.48, HBA 2, HBD 1, PSA 40.54, QED 0.34
Compound (SMILES): CC(=O)c1ccc(NC(S)=Nc2ccc(N3CCOCC3)cc2)cc1.Cl
InChIKey: XBAMBGKTHFJLRX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 355.46, ALogP 3.76, HBA 4, HBD 2, PSA 53.93, QED 0.38
Compound (SMILES): Cc1nc2c(C(=O)NCc3ccc(F)cc3)cnn2c(O)c1Cl
InChIKey: YGZUZUYUSBPDNL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 334.74, ALogP 2.47, HBA 5, HBD 2, PSA 79.52, QED 0.77
Compound (SMILES): O=[N+]([O-])c1cc([N+](=O)[O-])c2nonc2c1Nc1ccc(O)cc1
InChIKey: MANHBJRZBJMCML-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 317.22, ALogP 2.49, HBA 9, HBD 2, PSA 157.46, QED 0.42
Compound (SMILES): CC(NS(=O)(=O)c1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: XMUKJZJDBFMXOG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 383.45, ALogP 0.64, HBA 5, HBD 3, PSA 135.43, QED 0.67
Compound (SMILES): CCCC(c1nnnn1Cc1ccc(F)cc1)N1CCN(C2CCCCC2)CC1.Cl
InChIKey: SFLZQGUPTCBCLR-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 400.55, ALogP 3.65, HBA 6, HBD 0, PSA 50.08, QED 0.71
Compound (SMILES): CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2ccc(C(C)(C)C)cc2)nc1C
InChIKey: ONKOHCKLGYLUHC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 502.59, ALogP 5.78, HBA 7, HBD 0, PSA 89.71, QED 0.33
Compound (SMILES): O=C(Nn1cc(C(=O)N2CCN(c3ccccc3F)CC2)c2ccccc2c1=O)c1cnccn1
InChIKey: FIJGPYYANFEKGF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 472.48, ALogP 2.28, HBA 7, HBD 1, PSA 100.43, QED 0.49
Compound (SMILES): CSc1ccc(CN2C(=O)NC3(CCCCC3)C2=O)cc1
InChIKey: NIIUPOTWVXFJCI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 304.42, ALogP 3.16, HBA 3, HBD 1, PSA 49.41, QED 0.69
Compound (SMILES): CCc1ccc(-c2nc(CSCC(=O)NCc3ccco3)c(C)o2)cc1
InChIKey: QIHUKAZMXGXJAK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 370.47, ALogP 4.36, HBA 5, HBD 1, PSA 68.27, QED 0.64
Compound (SMILES): CC(NS(=O)(=O)c1ccccc1)C(c1cccs1)N1CCN(c2ccccc2)CC1
InChIKey: PJYXONGMKTZDLZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 441.62, ALogP 3.98, HBA 5, HBD 1, PSA 52.65, QED 0.6
Compound (SMILES): Cc1cnn(C(S)=NCC2CCCO2)c1
InChIKey: OFGYHNQKFOBLOT-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 225.32, ALogP 1.5, HBA 4, HBD 1, PSA 39.41, QED 0.47
Compound (SMILES): CC(=O)Nc1ccc(C(=O)OCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: QUIBTSSQCJXKHN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 338.19, ALogP 4.31, HBA 3, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): COc1ccccc1-n1nnnc1SCC(=O)NC1CCCC1
InChIKey: YLXOPANRFJQCMT-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 333.42, ALogP 1.82, HBA 7, HBD 1, PSA 81.93, QED 0.81
Compound (SMILES): O=C(O)[C@H]1CCCC[C@@H]1c1c2ccc(=O)c(O)c-2oc2c(O)c(O)ccc12
InChIKey: CAVIJGGXNIURPI-UWVGGRQHSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 370.36, ALogP 3.37, HBA 6, HBD 4, PSA 128.2, QED 0.4
Compound (SMILES): CC(=O)Nc1nc(COc2ccc3ccccc3c2)cs1
InChIKey: HPILOVFFMZYQGM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 298.37, ALogP 3.83, HBA 4, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): COc1ccc(CNc2cc([N+](=O)[O-])ccc2OC)cc1
InChIKey: XOVQSSJNIYOMAY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 288.3, ALogP 3.22, HBA 5, HBD 1, PSA 73.63, QED 0.65
Compound (SMILES): COc1cccc(CN(C)C(=O)c2ccc(OCC(=O)Nc3cccc(C(F)(F)F)c3)c(OC)c2)c1
InChIKey: RTQWEPIHVCRDKE-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 502.49, ALogP 5.01, HBA 5, HBD 1, PSA 77.1, QED 0.45
Compound (SMILES): COCc1cc(C)nc2sc(C(=O)Nc3ccc(OC)cc3)c(N)c12
InChIKey: LWWAMJZNCTZXPY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 357.44, ALogP 3.59, HBA 6, HBD 2, PSA 86.47, QED 0.73
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=O)CSc2nc3c(cc2C#N)C(=O)CC(C)(C)C3)c1
InChIKey: UCDJKFZKUWJFOG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 472.59, ALogP 3.09, HBA 7, HBD 1, PSA 120.23, QED 0.64
Compound (SMILES): CCCCCCOc1ccc(OCC(O)CN2C(=O)NC(C)(C)C2=O)cc1
InChIKey: DUTPATHNLHNYFK-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 378.47, ALogP 2.72, HBA 5, HBD 2, PSA 88.1, QED 0.46
Compound (SMILES): CC(=O)c1c(C(C)=O)c(C)n(CC2CCCO2)c1C
InChIKey: XLEGTPGEYYAHOH-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 263.34, ALogP 2.69, HBA 4, HBD 0, PSA 48.3, QED 0.78
Compound (SMILES): O=C(c1ccccc1)N1CC(COc2ccccc2)OC(c2cccnc2)O1
InChIKey: AOYAKMISEMNJLY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 376.41, ALogP 3.63, HBA 5, HBD 0, PSA 60.89, QED 0.68
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)n1
InChIKey: NICIMVMYVSMGNO-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 466.54, ALogP 1.44, HBA 8, HBD 3, PSA 143.56, QED 0.47
Compound (SMILES): CCOc1ccc(NC(=O)c2ccc(NC(=O)c3ccc(CN4CCOCC4)cc3)cc2)cc1
InChIKey: UQOCSUWBOJDEIG-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 22410 nM (pChEMBL 4.650000095367432)
Descriptors: MW 459.55, ALogP 4.42, HBA 5, HBD 2, PSA 79.9, QED 0.52
Compound (SMILES): CCCCOc1ccc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1
InChIKey: DJOOLMZFDMWRCR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Tau ThS binding assay. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 16020 nM (pChEMBL 4.789999961853027)
Descriptors: MW 367.49, ALogP 3.87, HBA 4, HBD 1, PSA 44.81, QED 0.75
Compound (SMILES): O=C(CC1C(=O)N(Cc2ccccc2)C(=S)N1CCN1CCOCC1)Nc1ccc(F)cc1
InChIKey: JQXKYGXKDSGIIH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of LYP via a fluorescence intensity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2126]
Measurement: IC50 > 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 470.57, ALogP 2.48, HBA 5, HBD 1, PSA 65.12, QED 0.6
Compound (SMILES): O=C(/C=C/c1ccccc1)N(Cc1ccc(Cl)cc1)C1CCS(=O)(=O)C1
InChIKey: LQOFQKCPXUXHBT-DHZHZOJOSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 389.9, ALogP 3.57, HBA 3, HBD 0, PSA 54.45, QED 0.73
Compound (SMILES): N=c1c2c(ncn1-c1ccccc1)Oc1ccc3ccccc3c1C2c1ccc2c(c1)OCO2
InChIKey: DIFFHAUFGJSDKP-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: PUBCHEM_BIOASSAY: Counterscreen Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: Vasopressin Receptor Calcium Signal Transduction. (Class of assay: confirmatory) [Related pubchem assays: 1489, 1491, 1464, 1493, 1492, 1461 ]
Measurement: Potency = 87433.3 nM (pChEMBL 4.059999942779541)
Descriptors: MW 445.48, ALogP 5.52, HBA 6, HBD 1, PSA 69.36, QED 0.38
Compound (SMILES): O=C1NC(Cc2c[nH]c3ccccc23)C(=O)N1Cc1ccc(CN2C(=O)NC(Cc3c[nH]c4ccccc34)C2=O)cc1
InChIKey: VNDUWIJJAVQMBL-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 560.61, ALogP 3.98, HBA 4, HBD 4, PSA 130.4, QED 0.21
Compound (SMILES): COCCN(Cc1cc2c(C)cc(C)cc2nc1Cl)C(=O)c1ccccc1F
InChIKey: UEEDKQQKLDBPDK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 400.88, ALogP 4.93, HBA 3, HBD 0, PSA 42.43, QED 0.55
Compound (SMILES): CN(C)c1ccc2cc3ccc(=[N+](C)C)cc-3oc2c1.[Cl-]
InChIKey: INCIMLINXXICKS-UHFFFAOYSA-M
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 267.35, ALogP 2.64, HBA 2, HBD 0, PSA 19.39, QED 0.5
Compound (SMILES): Cc1ccc2c(c1)C1NC(S)=NC(C)(O2)C1C(=O)Nc1ccc(Cl)cc1
InChIKey: SGASQZHAKQZCRU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 387.89, ALogP 3.94, HBA 4, HBD 3, PSA 62.72, QED 0.68
Compound (SMILES): CCCc1cc(O)nc(SCC(=O)c2c(C)[nH]c3ccccc23)n1
InChIKey: GZRCTCLRYACFBW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 341.44, ALogP 3.9, HBA 5, HBD 2, PSA 78.87, QED 0.4
Compound (SMILES): Cc1ccc(C(=O)NNC2CC(=O)N(c3ccc4c(c3)OCCO4)C2=O)cc1
InChIKey: FHHQJVPZGAFUON-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 381.39, ALogP 1.33, HBA 6, HBD 2, PSA 96.97, QED 0.61
Compound (SMILES): COc1ccc(OC)c(NC(=O)CCNS(=O)(=O)c2ccc3nc(O)oc3c2)c1
InChIKey: DKFSUDVKAGZTIX-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intestinal Alkaline Phosphatase using Human Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2805, AID2817]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.43, ALogP 1.86, HBA 8, HBD 3, PSA 139.99, QED 0.5
Compound (SMILES): N=c1c(S(=O)(=O)c2ccc(Cl)cc2)cc2c(=O)n3ccccc3nc2n1CCN1CCOCC1
InChIKey: AWHLUXDXYLBVJW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 499.98, ALogP 1.95, HBA 9, HBD 1, PSA 109.76, QED 0.42
Compound (SMILES): CCC1(C)Nc2ccccc2C(=O)N1O
InChIKey: ZKCIKWRVEIMWLY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 206.25, ALogP 2.07, HBA 3, HBD 2, PSA 52.57, QED 0.69
Compound (SMILES): Cc1nc(CCNC(=O)c2ccccc2)cs1
InChIKey: WPMFJMVXWJPJRK-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 246.34, ALogP 2.42, HBA 3, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): CC1=C(C(=O)OCC2CCCO2)C(c2ccc(O)cc2)NC(=O)N1
InChIKey: MHSWIBJYVBUSRG-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 332.36, ALogP 1.74, HBA 5, HBD 3, PSA 96.89, QED 0.73
Compound (SMILES): Cc1cccc(NC(=O)c2nc[nH]c2C(=O)N[C@@H](C)C(=O)OC(C)(C)C)c1
InChIKey: PUOXIMKXKSSSAH-LBPRGKRZSA-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 372.43, ALogP 2.43, HBA 5, HBD 3, PSA 113.18, QED 0.7
Compound (SMILES): COc1ccc2[nH]c(C)c(CCN3C(=O)OC(C)(C)C3(C)O)c2c1
InChIKey: HGBOWIDELJGGCL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 332.4, ALogP 2.97, HBA 4, HBD 2, PSA 74.79, QED 0.9
Compound (SMILES): C=CCn1c(SCC(=O)NC(=O)NC2CCCC2)nnc1C1CCCCC1
InChIKey: RKJCQLCNNNUEAS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 391.54, ALogP 3.37, HBA 6, HBD 2, PSA 88.91, QED 0.55
Compound (SMILES): O=C(CCn1nnc2ccccc21)Nc1nnc(Cc2ccc(F)cc2)s1
InChIKey: JPCMCRZQAWNRTH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 382.42, ALogP 3.04, HBA 7, HBD 1, PSA 85.59, QED 0.55
Compound (SMILES): O=C(CCl)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O
InChIKey: JDORNXWMZOGJAF-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 343.77, ALogP 1.75, HBA 3, HBD 2, PSA 78.51, QED 0.66
Compound (SMILES): Cc1nn2cc(-c3ccc(Cl)cc3)cnc2c1Cl
InChIKey: XBMJOFSVUYIOTO-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 278.14, ALogP 4.01, HBA 3, HBD 0, PSA 30.19, QED 0.67
Compound (SMILES): CC(=O)NC(Cc1cccc(F)c1)C(=O)NC1CCN(c2nnnn2-c2ccccc2)CC1
InChIKey: XLFAEOKBRXPNBY-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 451.51, ALogP 1.63, HBA 7, HBD 2, PSA 105.04, QED 0.57
Compound (SMILES): COc1ccc(-c2c(C)cc3oc(=O)cc(-c4ccccc4)c3c2C)cc1
InChIKey: NSTNECYNRLISOO-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 356.42, ALogP 5.75, HBA 3, HBD 0, PSA 39.44, QED 0.44
Compound (SMILES): Cc1ccsc1/C=C/c1ccc2cccc(O)c2n1
InChIKey: DDSOYQBTCXEPSQ-BQYQJAHWSA-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 267.35, ALogP 4.48, HBA 3, HBD 1, PSA 33.12, QED 0.74
Compound (SMILES): Cn1cnnc1SCC(=O)OCN1C(=O)c2ccccc2C1=O
InChIKey: UTBVEYSMDFQQKR-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 332.34, ALogP 0.7, HBA 8, HBD 0, PSA 94.39, QED 0.45
Compound (SMILES): O=C(Cc1cn2ccsc2n1)Nc1ccccn1
InChIKey: IYNFXEJDOXLCCF-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 258.31, ALogP 1.97, HBA 5, HBD 1, PSA 59.29, QED 0.78
Compound (SMILES): CC12C(=O)N(Cc3ccco3)C(=O)C1C1c3ccccc3C2c2ccccc21
InChIKey: WJAYSPMCOGWRRI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 369.42, ALogP 4.06, HBA 3, HBD 0, PSA 50.52, QED 0.64
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1ccccn1
InChIKey: LOQNFOBAMOJWIY-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 256.26, ALogP 2.11, HBA 4, HBD 1, PSA 60.45, QED 0.89
Compound (SMILES): CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1
InChIKey: ZTLDNACGPCFENJ-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 340.4, ALogP 3.46, HBA 3, HBD 2, PSA 75.27, QED 0.76
Compound (SMILES): CC(=O)Oc1ccc(N2C(=O)C3C(C2=O)C2(C)C=CC3(C)O2)cc1
InChIKey: LXXKBDFANWWGAO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 327.34, ALogP 1.83, HBA 5, HBD 0, PSA 72.91, QED 0.36
Compound (SMILES): Cc1ccccc1-c1ccc2ncnc(NCc3cccnc3)c2c1
InChIKey: WCJIQKGYHMAOHA-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 326.4, ALogP 4.61, HBA 4, HBD 1, PSA 50.7, QED 0.59
Compound (SMILES): Cc1cccc([S+]([O-])Cc2ccc(C(=O)N3CCOCC3)o2)c1
InChIKey: ZVJKGZXLUSYCEH-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 333.41, ALogP 2.37, HBA 4, HBD 0, PSA 65.74, QED 0.81
Compound (SMILES): COc1ccc(C(=O)C23CC4CC(C2)CC(C(=O)c2ccc(OC)cc2)(C4)C3)cc1
InChIKey: SFECBPVLZFIYQT-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 < 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 404.51, ALogP 5.36, HBA 4, HBD 0, PSA 52.6, QED 0.61
Compound (SMILES): COc1ccccc1Cn1c(C(C)C)nc2ccccc21
InChIKey: FNISWEOBBJOVDS-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 280.37, ALogP 4.22, HBA 3, HBD 0, PSA 27.05, QED 0.72
Compound (SMILES): COc1ccc(C(Nc2cc(C)ccn2)c2ccc3ccc(C)nc3c2O)cc1
InChIKey: BFPBMCYGOUABQS-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 385.47, ALogP 5.16, HBA 5, HBD 2, PSA 67.27, QED 0.5
Compound (SMILES): CC(C)(C)C(=O)COC(=O)c1ccc(O)cc1
InChIKey: XTNXYJJPWAGEKG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 236.27, ALogP 2.16, HBA 4, HBD 1, PSA 63.6, QED 0.82
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)O)c(C)c1
InChIKey: BFRSSWABGRHMRK-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 305.36, ALogP 2.8, HBA 3, HBD 2, PSA 83.47, QED 0.91
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2ccccc2C)ccc1F
InChIKey: ALMKQHFQCZKXAB-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 279.34, ALogP 3.24, HBA 2, HBD 1, PSA 46.17, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN(C)C1CCCCC1
InChIKey: JBVDYQDCDCOANA-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 423.58, ALogP 3.07, HBA 5, HBD 1, PSA 78.95, QED 0.73