lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(Nc2nnc(-n3nc(C)cc3C)c3ccccc23)cc1
InChIKey: PTNBSNRUDRMRMJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 345.41, ALogP 4.18, HBA 6, HBD 1, PSA 64.86, QED 0.6
Compound (SMILES): Cn1c(SCC(=O)Nc2sccc2C(N)=O)nnc1-c1ccncc1
InChIKey: BBLHPUVBBRGMRK-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 374.45, ALogP 1.77, HBA 8, HBD 2, PSA 115.79, QED 0.64
Compound (SMILES): CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)NCc1ccccc1
InChIKey: VWUOIYKDDSYWTP-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 426.61, ALogP 4.45, HBA 6, HBD 1, PSA 59.81, QED 0.49
Compound (SMILES): CC(=O)c1ccc(Nc2ccc(-c3ccccc3C)nn2)cc1
InChIKey: SURGCMDBBLDDSZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 303.37, ALogP 4.4, HBA 4, HBD 1, PSA 54.88, QED 0.73
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3cn(CC(C)C)c(=O)c4c3c3ccccc3n4C)CC2)c1C
InChIKey: SWLGOALBGYRORH-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 470.62, ALogP 4.73, HBA 5, HBD 0, PSA 50.48, QED 0.43
Compound (SMILES): CCOc1ccccc1C(N)=O
InChIKey: SBNKFTQSBPKMBZ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 165.19, ALogP 1.18, HBA 2, HBD 1, PSA 52.32, QED 0.73
Compound (SMILES): CC(=O)ON1C(C)(C)CC(OC(=O)c2ccccc2)CC1(C)C
InChIKey: LHBSTAUWUDEKOE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 319.4, ALogP 3.34, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): C=CC12C=CC=CN1C(C(=O)OC)=C(C(=O)OC)C(C(=O)OC)=C2C(=O)OC
InChIKey: ICAOSGOAKOHEDF-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 389.36, ALogP 0.55, HBA 9, HBD 0, PSA 108.44, QED 0.38
Compound (SMILES): CCN(CC)C(=O)c1c(C)nc2ccccn12
InChIKey: CIRAXTUXGVCESC-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 231.3, ALogP 2.12, HBA 3, HBD 0, PSA 37.61, QED 0.81
Compound (SMILES): O=C(COc1ccc(Cl)cc1)Nc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1
InChIKey: LYYRGOXPVYERAH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 493.99, ALogP 3.5, HBA 7, HBD 1, PSA 97.83, QED 0.54
Compound (SMILES): CC(=O)N(c1ccc(Br)cc1)C1C=CS(=O)(=O)C1
InChIKey: KWONIHKAYVGLQD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 330.2, ALogP 2.11, HBA 3, HBD 0, PSA 54.45, QED 0.83
Compound (SMILES): CC(=O)Nc1c(C)nn(-c2ccccc2)c1N1CCC(C(=O)Nc2ccc(C)cc2Cl)CC1
InChIKey: MFWHSZCPGXGSCI-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 465.99, ALogP 4.96, HBA 5, HBD 2, PSA 79.26, QED 0.56
Compound (SMILES): CCOc1ccc2cc(C#N)c(SCC(=O)NC(C)CC)nc2c1
InChIKey: JJOLDBDEDJMLPK-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 343.45, ALogP 3.51, HBA 5, HBD 1, PSA 75.01, QED 0.78
Compound (SMILES): COc1ccc(OC)c(-c2csc(NC(=O)COC(=O)c3ccc(NC(=O)CC#N)cc3)n2)c1
InChIKey: XPYIYSAAVFXZSP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 480.5, ALogP 3.47, HBA 9, HBD 2, PSA 139.64, QED 0.44
Compound (SMILES): CCC1CCCCN1CCCNC(=O)CNC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2ccccc12
InChIKey: QWTHCYALMWJUAO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 505.62, ALogP 2.89, HBA 7, HBD 2, PSA 105.56, QED 0.41
Compound (SMILES): O=C(Cn1nnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NN=C(S)Nc1ccc(Cl)cc1
InChIKey: ZAONFWDEKAOADX-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 523.85, ALogP 4.46, HBA 6, HBD 3, PSA 97.09, QED 0.15
Compound (SMILES): COc1ccc(CNC(=O)CN2C(=O)C3C4C=CC(C4)C3C2=O)cc1
InChIKey: NVKORPSENAFLOL-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 340.38, ALogP 1.12, HBA 4, HBD 1, PSA 75.71, QED 0.64
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CC(C)(C)C3)cc1
InChIKey: JZTJIOHZMVBART-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 366.47, ALogP 2.91, HBA 6, HBD 1, PSA 82.59, QED 0.89
Compound (SMILES): CCN(C(=O)CN1CCN(c2ccccc2F)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: HDXAWDGUUJWPOQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 480.54, ALogP 1.48, HBA 7, HBD 2, PSA 107.67, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1
InChIKey: GBTXRDVQCUXLHO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 424.54, ALogP 3.06, HBA 5, HBD 1, PSA 92.78, QED 0.77
Compound (SMILES): CCCS(=O)(=O)N1CCN(C(=O)c2cccs2)CC1
InChIKey: KDXUOMRHQUGGAU-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 302.42, ALogP 1.25, HBA 4, HBD 0, PSA 57.69, QED 0.84
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cccc(C(C)=O)c2)cc1Br
InChIKey: DTVBSPCIWYTGPC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 384.25, ALogP 3.46, HBA 4, HBD 1, PSA 72.47, QED 0.8
Compound (SMILES): COc1ccc(-c2oc3ccc(N4CCOCC4)cc3c2C#Cc2ccc(N)cc2)cc1
InChIKey: WKYLXDFSHZFFAL-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for activators of the Aryl Hydrocarbon Receptor (AHR). (Class of assay: confirmatory) [Related pubchem assays: 2796 (Primary screen (AHR activators in singlicate)), 2845 (Confirmation screen (AHR activators in triplicate)), 434939 (Counterscreen (PXR activators in triplicate)), 2804 (Summary (AHR activators))]
Measurement: EC50 = 5719 nM (pChEMBL 5.239999771118164)
Descriptors: MW 424.5, ALogP 4.93, HBA 5, HBD 1, PSA 60.86, QED 0.37
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccc2c(c1)OCCO2
InChIKey: CHPAXLHXPNFSOM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 435.48, ALogP 1.54, HBA 6, HBD 1, PSA 88.18, QED 0.77
Compound (SMILES): CCc1cccc(NC(S)=Nc2ccc(CN3CCOCC3)cc2)c1
InChIKey: LRJWEJICESHEQY-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 355.51, ALogP 4.11, HBA 3, HBD 2, PSA 36.86, QED 0.48
Compound (SMILES): COc1ccc(OC)c(NC(=O)Nc2ccc(Cl)cc2)c1
InChIKey: PRHSVHKQIBEKCS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 306.75, ALogP 4, HBA 3, HBD 2, PSA 59.59, QED 0.9
Compound (SMILES): O=C(Nc1nnc(-c2cccnc2)o1)c1cccc([N+](=O)[O-])c1
InChIKey: YJIPHRWKNNODTI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 311.26, ALogP 2.29, HBA 7, HBD 1, PSA 124.05, QED 0.58
Compound (SMILES): ON1C2CCCCC2N(O)C1c1ccccc1C(F)(F)F
InChIKey: AVUONKCFKWYIRP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 302.3, ALogP 3.41, HBA 4, HBD 2, PSA 46.94, QED 0.83
Compound (SMILES): Cc1nn(Cc2ccccc2)c(C)c1NC(=O)CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2
InChIKey: CEGWDCNWKHKDMT-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 523.58, ALogP 5.85, HBA 6, HBD 1, PSA 72.7, QED 0.25
Compound (SMILES): Cc1csc(NC(=O)CCCSc2nc3ccccc3s2)n1
InChIKey: JDEHTKPSEDOJFG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.51, ALogP 4.57, HBA 6, HBD 1, PSA 54.88, QED 0.52
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC1CCCc2ccccc21)C(C)C.O=CO
InChIKey: LTYCNNZCXWJVMO-PPQRMFFESA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of XIAP-Bir3 domain of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 428.58, ALogP 1.92, HBA 4, HBD 3, PSA 90.54, QED 0.62
Compound (SMILES): O=C(c1ccc(S(=O)(=O)NCc2ccco2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: NBZJBMKLHOKDFL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 483.55, ALogP 2.44, HBA 7, HBD 1, PSA 101.32, QED 0.55
Compound (SMILES): Cc1ncc(S(=O)(=O)c2ccccc2)c(-c2ccccc2Cl)n1
InChIKey: DKYPUUVUWBZGIP-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 344.82, ALogP 3.94, HBA 4, HBD 0, PSA 59.92, QED 0.72
Compound (SMILES): O=C1C2CCCN2C(c2cccs2)N1c1ccc(Cl)cc1
InChIKey: FWMOPKVRRVBVEJ-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 318.83, ALogP 3.91, HBA 3, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): Cc1ccc(CN2C(=O)c3ccccc3C2C(=O)NCC2CCCO2)cc1
InChIKey: PVOGWTZROONFLE-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 364.45, ALogP 2.99, HBA 3, HBD 1, PSA 58.64, QED 0.89
Compound (SMILES): COCC(C)n1c(C)cc(C(=O)CSc2nnnn2-c2ccc(O)cc2)c1C
InChIKey: WVUNHPCGQRMYGU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 401.49, ALogP 2.97, HBA 9, HBD 1, PSA 95.06, QED 0.46
Compound (SMILES): Cc1cc(C)nc(-n2nc(C)c3c(C(=O)O)cc(-c4cccc(Br)c4)nc32)n1
InChIKey: UFNRRXFRWZWBFG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 438.29, ALogP 4.26, HBA 6, HBD 1, PSA 93.79, QED 0.51
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(O)CS(=O)(=O)Cc3ccccc3)n2)cc1
InChIKey: KZQYYCVEQUPZLC-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 530.67, ALogP 5.36, HBA 7, HBD 1, PSA 100.28, QED 0.28
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cc3cc(C(=O)Nc4ccc(C)cc4C)ccc3oc2=O)cc1
InChIKey: CXUQXBLYJFZECN-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 447.51, ALogP 4.8, HBA 5, HBD 1, PSA 93.45, QED 0.45
Compound (SMILES): CCCCCCCC(=O)NNC(=O)c1c(O)nc2ccccc2c1O
InChIKey: JKLGKHWFDRVNKG-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 345.4, ALogP 2.77, HBA 5, HBD 4, PSA 111.55, QED 0.46
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2cnc(Nc3ccccc3OC)c3ccccc23)CC1
InChIKey: QRPIGSVUEUSQGU-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 434.5, ALogP 3.9, HBA 6, HBD 1, PSA 84, QED 0.66
Compound (SMILES): Cc1c(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(=O)n(C)c(=O)n1C
InChIKey: NYAJPHZEEQSFQX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 468.58, ALogP 1.49, HBA 7, HBD 0, PSA 84.62, QED 0.57
Compound (SMILES): O=C(c1cnn2c(C(F)F)cc(-c3ccccc3)nc12)N1CCSCC1
InChIKey: SQXUMPJPLQHUGH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 374.42, ALogP 3.52, HBA 5, HBD 0, PSA 50.5, QED 0.7
Compound (SMILES): Cc1cc(C)c2nc(N3CCCC(C(=O)NCc4cccc(Cl)c4)C3)sc2c1
InChIKey: DPWNIRUXRTXGPF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 413.97, ALogP 5.1, HBA 4, HBD 1, PSA 45.23, QED 0.65
Compound (SMILES): COCCNC(=O)c1ccc2c(Cl)c3c(nc2c1)CCC3
InChIKey: JMWZVBBXLSPCJV-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 304.78, ALogP 2.75, HBA 3, HBD 1, PSA 51.22, QED 0.88
Compound (SMILES): O=C(NCC1CCCO1)c1cccc(Br)c1
InChIKey: FJPKLVKEBYECMO-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 284.15, ALogP 2.36, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): COc1ccc(NC(=O)NCCc2c(C)nn(C)c2C)c(OC)c1
InChIKey: YEJVLDSYYPPCRW-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 = 100 nM (pChEMBL 7)
Descriptors: MW 332.4, ALogP 2.42, HBA 5, HBD 2, PSA 77.41, QED 0.85
Compound (SMILES): COc1ccccc1NC1=NC(CO)(CO)CS1
InChIKey: LJXDMLVQYVYWEX-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 268.34, ALogP 0.93, HBA 6, HBD 3, PSA 74.08, QED 0.76
Compound (SMILES): COc1ccc(C(=O)NC(=S)Nc2cccc3nc(C)ccc23)cc1OC
InChIKey: KLQIVHSTDGHEPK-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 381.46, ALogP 3.69, HBA 5, HBD 2, PSA 72.48, QED 0.67
Compound (SMILES): CCSc1ccc([C@@H]2[C@H]3C(=O)N(CC)C(=O)[C@H]3[C@]3(C(=O)OC)CCCCN23)cc1.O=C(O)C(F)(F)F
InChIKey: JDFJMQLKFYEYBW-LIGXQFMCSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 416.54, ALogP 2.87, HBA 6, HBD 0, PSA 66.92, QED 0.42
Compound (SMILES): FC(F)(F)c1ccc(Oc2ccc3ccccc3c2Br)nc1
InChIKey: FWOVLJRIVPOLLS-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 368.15, ALogP 5.81, HBA 2, HBD 0, PSA 22.12, QED 0.57
Compound (SMILES): CCCC(NC(=O)CCc1c(C)c2cc3c(-c4ccccc4)coc3cc2oc1=O)C(=O)O
InChIKey: PVZFLEMAYCYKHT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 447.49, ALogP 4.82, HBA 5, HBD 2, PSA 109.75, QED 0.37
Compound (SMILES): CCCCNC(=O)N1CCN(Cc2ccc(F)cc2)CC1
InChIKey: GRUJVHAPBLHDMT-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 293.39, ALogP 2.45, HBA 2, HBD 1, PSA 35.58, QED 0.85
Compound (SMILES): CCOc1ccccc1C(=O)Nc1ccccc1O
InChIKey: IRLUOHGSVLDVLW-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. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 257.29, ALogP 3.04, HBA 3, HBD 2, PSA 58.56, QED 0.83
Compound (SMILES): Clc1ccccc1CSc1snnc1-c1ccccc1
InChIKey: SFRSVPDRVFQAAN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 318.85, ALogP 5.15, HBA 4, HBD 0, PSA 25.78, QED 0.62
Compound (SMILES): Cc1cc(C)c(C)c(OCCCCN2CCCCC2)c1
InChIKey: BRSXWNVGHUCUSN-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 275.44, ALogP 4.26, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CSCC(=O)OCC(=O)c2ccccc2)cc1
InChIKey: YICLUDRJTOGRBB-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 415.47, ALogP 2.96, HBA 7, HBD 1, PSA 98.77, QED 0.47
Compound (SMILES): COCCn1c(=O)[nH]c2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2c1=O
InChIKey: ZZIRNRHBEULDDP-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 442.9, ALogP 1.95, HBA 6, HBD 1, PSA 87.64, QED 0.65
Compound (SMILES): CC1CCN(c2ccc3c(c2)S(=O)(=O)c2cccc(C(=O)NC4CC4)c2C3=O)CC1
InChIKey: YTSNZBHQFNFAFS-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Dose Response: Fluorescence polarization-based cell-based high throughput dose response assay for inhibitors of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays: 434962 (Primary screen (IDE inhibitors in singlicate)), 449730 (Counterscreen (Cytotoxicity in triplicate)), 435028 (Confirmation (IDE inhibitors in triplicate)), 434984 (Summary (IDE inhibitors))]
Measurement: IC50 > 55928 nM (pChEMBL 4.251999855041504)
Descriptors: MW 424.52, ALogP 3.19, HBA 5, HBD 1, PSA 83.55, QED 0.7
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cc2nc3c(c(C(F)(F)F)n2n1)CCCC3
InChIKey: IELVAHQMDGNAOV-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 462.78, ALogP 5.55, HBA 4, HBD 1, PSA 59.29, QED 0.51
Compound (SMILES): CCCS(=O)(=O)N1CCN(c2ccccc2F)CC1
InChIKey: VIJDFUIVZNQXIB-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 286.37, ALogP 1.69, HBA 3, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): CC1(C)NC(=O)N(CN2C(=O)NC(C)(C)C2=O)C1=O
InChIKey: OJJXFRXEHGWPFW-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 268.27, ALogP -0.4, HBA 4, HBD 2, PSA 98.82, QED 0.67
Compound (SMILES): Cc1c(C=O)c2ccccc2n1CC(=O)NCc1ccccc1
InChIKey: BPVXSTQCTSGPKA-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 306.37, ALogP 3.08, HBA 3, HBD 1, PSA 51.1, QED 0.74
Compound (SMILES): O=C(CCCn1c(=O)c2cccn2c2ccccc21)NCc1ccccc1Br
InChIKey: GAUOXLUGFKMIAZ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 438.33, ALogP 4.11, HBA 4, HBD 1, PSA 55.51, QED 0.49
Compound (SMILES): CC(C)N(Cc1nc(COc2ccccc2)no1)Cc1nccn1C
InChIKey: LPVJQVFPBUSTBB-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 341.42, ALogP 2.79, HBA 7, HBD 0, PSA 69.21, QED 0.63
Compound (SMILES): CCc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N1CCN(c2ccc(F)cc2)CC1
InChIKey: KWUXPLKIAHLSIK-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 429.52, ALogP 3.86, HBA 5, HBD 0, PSA 66.65, QED 0.62
Compound (SMILES): C=CCc1ccccc1OCC(=O)OCCNC(=O)c1cccnc1.Cl
InChIKey: PZUMFZUBMIVHHS-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 340.38, ALogP 2.16, HBA 5, HBD 1, PSA 77.52, QED 0.43
Compound (SMILES): O=C(O)C1CCN(S(=O)(=O)N2CCOCC2)CC1
InChIKey: LGXOWZOKHYBFFZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 278.33, ALogP -0.64, HBA 4, HBD 1, PSA 87.15, QED 0.74
Compound (SMILES): COc1ccc2c(CC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)coc2c1
InChIKey: NOOJCKUXYYQPII-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 391.43, ALogP 3.42, HBA 6, HBD 1, PSA 78.4, QED 0.57
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)CSc2nnc(-c3ccncc3)o2)n1
InChIKey: YEVDZZSSVACMAI-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 405.46, ALogP 2.42, HBA 10, HBD 1, PSA 120.1, QED 0.44
Compound (SMILES): Cc1ccccc1N1CC(C(=O)Nc2nnc(SCCC3OCCO3)s2)CC1=O
InChIKey: XFOPLWUFAFTFLB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 434.54, ALogP 2.69, HBA 8, HBD 1, PSA 93.65, QED 0.53
Compound (SMILES): CC(NC(=O)c1noc2c1CCCCC2)c1ccccc1
InChIKey: NVHAZCNKNDVWBC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 284.36, ALogP 3.43, HBA 3, HBD 1, PSA 55.13, QED 0.88
Compound (SMILES): Cc1nn(-c2ccccc2)c2sc(C(=O)Nc3cccc(Br)c3)cc12
InChIKey: KOGQAAXJCODDSA-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 412.31, ALogP 5.41, HBA 4, HBD 1, PSA 46.92, QED 0.49
Compound (SMILES): CCOc1ccc(S(=O)(=O)n2ccc(C)n2)cc1
InChIKey: GHUKHYSMHXVTEF-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 266.32, ALogP 1.83, HBA 5, HBD 0, PSA 61.19, QED 0.85
Compound (SMILES): O=C(NCc1cccnc1)c1cccn2c(=O)c3sccc3nc12
InChIKey: AJNMITYJXOKFDX-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 336.38, ALogP 2.23, HBA 6, HBD 1, PSA 76.36, QED 0.62
Compound (SMILES): Cc1nn(CC(=O)NCc2ccc(Cl)cc2)c(=O)c2cc3sccc3n12
InChIKey: GCUCIYQBHFGEKR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 386.86, ALogP 2.99, HBA 6, HBD 1, PSA 68.4, QED 0.59
Compound (SMILES): O=S(=O)(c1ccccc1)c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12
InChIKey: HMWLUAZJHKRMQM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 403.39, ALogP 4.25, HBA 5, HBD 0, PSA 64.33, QED 0.51
Compound (SMILES): COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)N4CCN(c5cccc(Cl)c5)CC4)ccc3c2=O)cc1
InChIKey: GBLCTGRQYYTPDA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 504.97, ALogP 3.36, HBA 6, HBD 1, PSA 87.64, QED 0.45
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCc2nnc3ccc(NCCCOC(C)C)nn23)cc1
InChIKey: VCMBZNPZRXJTEX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 432.55, ALogP 2.18, HBA 8, HBD 2, PSA 110.51, QED 0.45
Compound (SMILES): C=CCn1c(O)c(N=NC(=S)Nc2cccc(OC)c2)c2ccccc21
InChIKey: NNDLQZUPXRTXJX-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 366.45, ALogP 5.02, HBA 5, HBD 2, PSA 71.14, QED 0.38
Compound (SMILES): CCn1ncc(-c2cc(C(=O)O)no2)c1C
InChIKey: ICZFVKOUEQVVPE-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 221.22, ALogP 1.56, HBA 5, HBD 1, PSA 81.15, QED 0.85
Compound (SMILES): COC(=O)Cc1cc(O)nc(N=C(NC(=O)c2ccccc2)Nc2ccccc2C)n1
InChIKey: JYCSXRHHPBJLRM-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. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 419.44, ALogP 2.74, HBA 7, HBD 3, PSA 125.8, QED 0.33
Compound (SMILES): CSc1nsc(SC)c1C(=O)Nc1ccc(C)cc1
InChIKey: PJQCRNVPULKJLV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 310.47, ALogP 4.15, HBA 5, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): CCOc1ccc(-n2c(SCC(=O)c3ccccc3)nc3c([nH]c4ccccc43)c2=O)cc1
InChIKey: BVPRBGOOAWBKIW-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 455.54, ALogP 5.24, HBA 6, HBD 1, PSA 76.98, QED 0.21
Compound (SMILES): CN(C)C(=O)CSc1nnc(C23CC4CC(CC(C4)C2)C3)o1
InChIKey: OGXBTOMCPHPDQB-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 321.45, ALogP 2.72, HBA 5, HBD 0, PSA 59.23, QED 0.8
Compound (SMILES): CC1CCCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCc2ccccc2)C1
InChIKey: UYGROYAMMKQSCW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 395.51, ALogP 1.91, HBA 7, HBD 0, PSA 65.06, QED 0.66
Compound (SMILES): O=C(C1=C(O)C(=O)N(Cc2ccccc2)C1c1ccncc1)c1ccco1
InChIKey: LNFWDBMMDSYULA-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 360.37, ALogP 3.45, HBA 5, HBD 1, PSA 83.64, QED 0.7