lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1ccc(OCCN2CCOCC2)cc1Cl
InChIKey: YGNYZZBGVHICRQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 276.16, ALogP 2.7, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): Cc1cc2nc3n(c2cc1C)CCCN3
InChIKey: NGYOHRVZSJQSMX-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 201.27, ALogP 2.47, HBA 3, HBD 1, PSA 29.85, QED 0.71
Compound (SMILES): c1cnc2ccc(-c3ccc4ncccc4c3)cc2c1
InChIKey: CCKFFRXAFQLLDF-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 256.31, ALogP 4.45, HBA 2, HBD 0, PSA 25.78, QED 0.5
Compound (SMILES): COc1ccc(C(=O)Nc2nnc(C(F)(F)F)s2)cc1
InChIKey: YVFRVCROXKXSAL-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 303.27, ALogP 2.82, HBA 5, HBD 1, PSA 64.11, QED 0.95
Compound (SMILES): Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccc(O)cc3)ccc21
InChIKey: YXLPAJIBEAIQRZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 320.33, ALogP 1.64, HBA 6, HBD 2, PSA 101.54, QED 0.71
Compound (SMILES): COc1ccc(C(=O)NCCn2cc(SCc3c(F)cccc3Cl)c3ccccc32)cc1
InChIKey: JKRCEJOZKCXEJH-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 468.98, ALogP 6.16, HBA 4, HBD 1, PSA 43.26, QED 0.31
Compound (SMILES): CSCC[C@H](NC(=O)c1cc([N+](=O)[O-])ccc1Cl)c1nc2ccccc2[nH]1
InChIKey: USPYAFBMZSZEGA-INIZCTEOSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 404.88, ALogP 4.35, HBA 5, HBD 2, PSA 100.92, QED 0.45
Compound (SMILES): N#CCCN(Cc1cccnc1)S(=O)(=O)c1ccc(S(=O)(=O)NC2CCCCC2)cc1
InChIKey: KWDZIYULOIEEKO-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 462.6, ALogP 2.8, HBA 6, HBD 1, PSA 120.23, QED 0.61
Compound (SMILES): O=C(CNC(=O)C1CCCCC1)OCn1nnc2ccccc2c1=O
InChIKey: NJTAOHMVCJDIOG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 344.37, ALogP 0.99, HBA 7, HBD 1, PSA 103.18, QED 0.81
Compound (SMILES): Cc1c(C(=O)OCC(=O)N(CCC#N)c2ccccc2)oc2c1ccc1ccccc12
InChIKey: CTYJZSIPFIWHBS-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 412.45, ALogP 5, HBA 5, HBD 0, PSA 83.54, QED 0.42
Compound (SMILES): CC(=O)NC(c1ccc(Cl)cc1)c1c(O)ccc2ccc(O)cc12
InChIKey: NJFAWVRYGNIMCP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 341.79, ALogP 4.13, HBA 3, HBD 3, PSA 69.56, QED 0.67
Compound (SMILES): COc1cc(C2C3C(C)N(C)C(=O)N(C)C3N(C)C(=O)N2C)ccc1O
InChIKey: DBLJYIVEHBFBMD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 362.43, ALogP 1.77, HBA 4, HBD 1, PSA 76.56, QED 0.87
Compound (SMILES): O=C(C1CC(c2ccccc2O)=NO1)N1CCCC1
InChIKey: AYQVEVCDPOXJRR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 260.29, ALogP 1.51, HBA 4, HBD 1, PSA 62.13, QED 0.88
Compound (SMILES): COc1ccc2c(c1)O[C@H](c1ccc3c(c1)OCO3)[C@@H](OC(=O)Nc1cc(OC)c(OC)c(OC)c1)C2=O
InChIKey: HFIDRYASVDLAMR-RSXGOPAZSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 523.49, ALogP 4.38, HBA 10, HBD 1, PSA 120.01, QED 0.48
Compound (SMILES): Cc1c(OCC(=O)OC(C)C)ccc2c3c(c(=O)oc12)CCC3
InChIKey: JVFGOVGADBUNEC-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 316.35, ALogP 2.92, HBA 5, HBD 0, PSA 65.74, QED 0.64
Compound (SMILES): O=C(O)C1C2C=CC(O2)C1C(=O)NCCCn1ccnc1
InChIKey: TZCJKWYHHDLAQP-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 291.31, ALogP 0.04, HBA 5, HBD 2, PSA 93.45, QED 0.57
Compound (SMILES): c1ccc(-c2c3c4ccccc4nc-3[nH]c3ccccc23)cc1
InChIKey: KPPCVMBPGWESIM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 294.36, ALogP 5.49, HBA 1, HBD 1, PSA 28.68, QED 0.43
Compound (SMILES): O=C(c1ccc(COc2ccccc2Br)o1)N1CCN(c2ccccn2)CC1
InChIKey: DKGCWXOKUHVCDW-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 442.31, ALogP 3.98, HBA 5, HBD 0, PSA 58.81, QED 0.6
Compound (SMILES): O=S(=O)(Cc1ccccc1)N(O)c1ccccc1
InChIKey: SOQHILNOBYOXEI-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: Luminescence-based dose response biochemical high throughput screening assay for inhibitors of the Heat Shock Protein 90 (HSP90). (Class of assay: confirmatory) [Related pubchem assays: 1831 (Summary AID.), 1846 (Confirmation screen.), 1789 (Primary screen.)]
Measurement: IC50 = 913 nM (pChEMBL 6.039999961853027)
Descriptors: MW 263.32, ALogP 2.41, HBA 3, HBD 1, PSA 57.61, QED 0.86
Compound (SMILES): Cc1ccc(CNc2ccc3c(c2)OCO3)cc1
InChIKey: REYMHRRAMQYIQD-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 241.29, ALogP 3.34, HBA 3, HBD 1, PSA 30.49, QED 0.89
Compound (SMILES): CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@H](C(=O)O)C(C)C)CC1
InChIKey: YXIJPQYJVNVKHR-HOTGVXAUSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 459.61, ALogP 2.1, HBA 6, HBD 3, PSA 125.04, QED 0.48
Compound (SMILES): O=c1c(O)c(-c2cccs2)oc2ccccc12
InChIKey: SRHIOWDJRLUYLG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 244.27, ALogP 3.23, HBA 4, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): FC(F)(F)c1nc2nc(Cl)c(Cl)nc2n1CCCN1CCOCC1
InChIKey: SEVICFAAJPXUER-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 384.19, ALogP 2.87, HBA 6, HBD 0, PSA 56.07, QED 0.81
Compound (SMILES): CCn1c(COc2ccccc2)nnc1SCC(=O)NC1CCCCC1
InChIKey: IQCYXVVYQZHFTF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: HTS Discovery of Chemical Inhibitors of HePTP, a Leukemia Target. Inhibition of phosphatase activity by colorimetric assay of released free phosphate (BioMol green). Secondary Screen (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.51, ALogP 3.42, HBA 6, HBD 1, PSA 69.04, QED 0.72
Compound (SMILES): Nc1[nH]nc2ncc3cc4ccccc4nc3c12
InChIKey: QGZFKVBYBREHFD-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: PUBCHEM_BIOASSAY: Fluorescence Polarization Dose Response Assay for TR3-Based Bcl-B Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1240, 748, 432 ]
Measurement: EC50 = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 235.25, ALogP 2.24, HBA 4, HBD 2, PSA 80.48, QED 0.46
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)OCC(=O)NC(=O)C2CCCCC2)cc1[N+](=O)[O-]
InChIKey: LEYNGEDUUFUPRM-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 412.42, ALogP 1.38, HBA 8, HBD 1, PSA 149.75, QED 0.42
Compound (SMILES): CN1CCc2c(sc3c2C(=O)NC(c2ccc(-c4cccc(Cl)c4)o2)N3)C1
InChIKey: MLYMVZUFBLWOBR-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 399.9, ALogP 4.5, HBA 5, HBD 2, PSA 57.51, QED 0.67
Compound (SMILES): CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1cccc(OC)c1
InChIKey: JCWWYVLGFJQWIC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 378.42, ALogP 1.86, HBA 7, HBD 1, PSA 99.13, QED 0.6
Compound (SMILES): Cc1cccc2c1c1ccc3c(c1n2C)C(=O)C=CC3=O
InChIKey: HYPOPXGVJOVIPH-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 275.31, ALogP 3.58, HBA 3, HBD 0, PSA 39.07, QED 0.63
Compound (SMILES): Br.CN1CCc2cc(Br)c(O)cc2C(c2ccccc2)C1
InChIKey: SDQJYYGODYRPBR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 332.24, ALogP 3.77, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)CC1
InChIKey: IEFLQJYSYFXCQH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 408.91, ALogP 2.92, HBA 4, HBD 2, PSA 81.75, QED 0.81
Compound (SMILES): O=C1CSC(c2ccc3c(c2)OCO3)N1c1ccc(Oc2ccccc2)cc1
InChIKey: QGLMBDIIICMWNK-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 391.45, ALogP 4.99, HBA 5, HBD 0, PSA 48, QED 0.63
Compound (SMILES): Cc1nn2c(=O)cc(COc3ccc(/C=C(\C#N)C(=O)Nc4ccccc4)cc3Cl)nc2s1
InChIKey: UWWZRPNBCWDVBB-CXUHLZMHSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 477.93, ALogP 4.24, HBA 8, HBD 1, PSA 109.38, QED 0.33
Compound (SMILES): O=C(NCc1cccnc1)c1cccnc1-c1nc2ccccc2s1
InChIKey: AZJUFMUPHNCIDT-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 346.42, ALogP 3.68, HBA 5, HBD 1, PSA 67.77, QED 0.61
Compound (SMILES): Cn1cccc1Cc1nnc(SCC(=O)Nc2ccccc2F)n1-c1ccc(F)cc1
InChIKey: PSZNKASVWDZDJM-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 439.49, ALogP 4.21, HBA 6, HBD 1, PSA 64.74, QED 0.44
Compound (SMILES): CCc1cccc(C)c1NC(=O)C1CCN(S(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)CC3)CC1
InChIKey: JYSOSYSZMKJMJY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 548.5, ALogP 4.27, HBA 4, HBD 1, PSA 86.79, QED 0.61
Compound (SMILES): COc1ccc(N=C(S)NCCSc2ccc(Cl)cc2)c(OC)c1
InChIKey: NOBYEIHMGVFHTE-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 382.94, ALogP 4.66, HBA 4, HBD 2, PSA 42.85, QED 0.24
Compound (SMILES): C[C@@H]1C2C[C@@]34COC(=O)C3=CC=C[C@H]4[C@@]13C[C@H](c1ccoc1)O[C@@H]3O2
InChIKey: HIKUAKUTPBLJKQ-LPZNWVGASA-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 340.38, ALogP 3.15, HBA 5, HBD 0, PSA 57.9, QED 0.74
Compound (SMILES): O=S(=O)(c1cccc2nsnc12)N1CCc2ccccc21
InChIKey: JAVLOGBQHADBOA-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 317.39, ALogP 2.44, HBA 5, HBD 0, PSA 63.16, QED 0.73
Compound (SMILES): CC1CCCN(C(C(=O)NC2CCCCC2)c2cc3c(cc2[N+](=O)[O-])OCO3)C1
InChIKey: XSRGLQSRXPRKSS-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 44562.5 nM (pChEMBL 4.349999904632568)
Descriptors: MW 403.48, ALogP 3.55, HBA 6, HBD 1, PSA 93.94, QED 0.6
Compound (SMILES): CCn1c(S)nnc1-c1ccc(OC)c(OC)c1
InChIKey: VNNWZCWDOJBXTQ-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 265.34, ALogP 2.27, HBA 6, HBD 1, PSA 49.17, QED 0.86
Compound (SMILES): COc1ccccc1NC(=O)c1sc2ncn(Cc3cccc4ccccc34)c(=O)c2c1C
InChIKey: QYAGGNKNMUBSOE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 455.54, ALogP 5.23, HBA 6, HBD 1, PSA 73.22, QED 0.39
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)CC1
InChIKey: XSUQMLJANPGLHP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 459.57, ALogP 2.8, HBA 5, HBD 0, PSA 87.23, QED 0.66
Compound (SMILES): O=C(c1ccco1)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: DZSMVTSUROBTNA-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 326.4, ALogP 1.49, HBA 5, HBD 0, PSA 70.83, QED 0.86
Compound (SMILES): CN(c1cccc(NC(=O)c2ccccc2N(C)S(C)(=O)=O)c1)S(C)(=O)=O
InChIKey: CFLPQPSKLGUHKT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 411.51, ALogP 1.73, HBA 5, HBD 1, PSA 103.86, QED 0.78
Compound (SMILES): Cl.OCC1NCC(O)C(O)C1O
InChIKey: ZJIHMALTJRDNQI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Purified Human alpha-Glucosidase Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1466, 1473 ]
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.28
Compound (SMILES): CC(C)OCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2C1c1cccc(OCc2ccccc2)c1
InChIKey: JNOZQUWFEDGAAM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 497.6, ALogP 5.72, HBA 5, HBD 2, PSA 87.68, QED 0.27
Compound (SMILES): Cc1occc1-c1nnc(SCC(=O)c2ccc(Cl)cc2)n1CC1CCCO1
InChIKey: WIJJDSGKZPZLCW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 417.92, ALogP 4.65, HBA 7, HBD 0, PSA 70.15, QED 0.41
Compound (SMILES): CCN1CCN(C(=S)c2ccc(O)cc2)CC1
InChIKey: CCGJOMGWGAAKFE-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 250.37, ALogP 1.71, HBA 3, HBD 1, PSA 26.71, QED 0.81
Compound (SMILES): O=C(C1CCN(c2nc3ccc(Br)cc3s2)CC1)N1CCC2(CC1)OCCO2
InChIKey: PUYUEZYEZDGPGV-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen assay for STAT3 inhibitors: cell-based high throughput assay to measure STAT1 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 920, 1317, 1265, 1308, 862 ]
Measurement: IC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 466.4, ALogP 3.64, HBA 6, HBD 0, PSA 54.9, QED 0.68
Compound (SMILES): Cc1cc(Cl)nc(NC(=O)CSc2ccc(Cl)cc2)n1
InChIKey: GSVYMELKQFOOJH-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 328.22, ALogP 3.82, HBA 4, HBD 1, PSA 54.88, QED 0.68
Compound (SMILES): CCOCCCNC(=O)c1oc2ccc(S(=O)(=O)N3CCOCC3)cc2c1C
InChIKey: UHXLUQDUGQOZFD-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 410.49, ALogP 1.92, HBA 6, HBD 1, PSA 98.08, QED 0.67
Compound (SMILES): Oc1c(C(Nc2cccc(C(F)(F)F)c2)c2cccnc2)ccc2cccnc12
InChIKey: NTRQPBDEAJTKJM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 395.38, ALogP 5.56, HBA 4, HBD 2, PSA 58.04, QED 0.48
Compound (SMILES): CC1(C)Cc2nc3oc4c(S)ncnc4c3cc2CO1
InChIKey: VPFDECUXRHIGJJ-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 287.34, ALogP 2.91, HBA 6, HBD 1, PSA 61.04, QED 0.51
Compound (SMILES): COc1cc(N=C(S)N2CCCC(C)C2)c(OC)cc1Cl
InChIKey: DWTZCYQJCYKXHX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 328.87, ALogP 4.01, HBA 3, HBD 1, PSA 34.06, QED 0.52
Compound (SMILES): COc1ccc2c(c1)SCC/C2=C\CN1C(=O)CCC1=O
InChIKey: UPXVDJNVZWFMNS-IZZDOVSWSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 303.38, ALogP 2.72, HBA 4, HBD 0, PSA 46.61, QED 0.81
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CC2Nc3ccccc3NC2=O)cc1
InChIKey: CBZGGIZINIXKGZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 353.38, ALogP 2.62, HBA 5, HBD 3, PSA 96.53, QED 0.72
Compound (SMILES): Fc1ccccc1N=C(S)NC1CCCC1
InChIKey: XISCPSQNSZXYFR-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 238.33, ALogP 3.28, HBA 1, HBD 2, PSA 24.39, QED 0.46
Compound (SMILES): c1ccc(CCc2nc(-c3ccncc3)no2)cc1
InChIKey: NFBFHGIKPMVURS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 251.29, ALogP 2.92, HBA 4, HBD 0, PSA 51.81, QED 0.72
Compound (SMILES): CCOc1ccc2nc(NC(=O)CN3CCC(n4nnc5cc(F)ccc54)CC3)sc2c1
InChIKey: OXXBGGHGCQQSOG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 454.53, ALogP 3.85, HBA 8, HBD 1, PSA 85.17, QED 0.48
Compound (SMILES): COc1ccc(N2C(=O)CCC(C(=O)Nc3cccc(C)n3)C2c2ccc(OC)c(OC)c2)cc1
InChIKey: PITLBOBEXYPEKE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 475.55, ALogP 4.54, HBA 6, HBD 1, PSA 89.99, QED 0.54
Compound (SMILES): Cc1ccc(NCc2ccc(Cl)nc2)c(NCc2ccc(Cl)nc2)c1
InChIKey: UZNGHMFLRKOGGL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 373.29, ALogP 5.32, HBA 4, HBD 2, PSA 49.84, QED 0.57
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)Cc2ccccc2)c([N+](=O)[O-])c1
InChIKey: HZFBXPDDUCZHGX-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 322.3, ALogP 2.48, HBA 6, HBD 0, PSA 120.42, QED 0.62
Compound (SMILES): COC(=O)Cc1c(C)c2ccc(OCC(C)=O)c(C)c2oc1=O
InChIKey: TZOIQTSKYTZPQM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 318.33, ALogP 2.09, HBA 6, HBD 0, PSA 82.81, QED 0.62
Compound (SMILES): CN(C(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)o1)C1CCS(=O)(=O)C1
InChIKey: LBCJYYIZCLJNEP-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 442.56, ALogP 3.75, HBA 6, HBD 0, PSA 80.48, QED 0.54
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(OC)cc2)[nH]n1
InChIKey: SDGZPPOLTPVBLP-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 246.27, ALogP 2.26, HBA 4, HBD 1, PSA 64.21, QED 0.84
Compound (SMILES): Cc1csc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)n1
InChIKey: LIDOZWTWSWFPAY-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 379.51, ALogP 3.19, HBA 5, HBD 1, PSA 79.37, QED 0.88
Compound (SMILES): CCCc1n[nH]c(O)c1C(c1cccc(Cl)c1)C(C#N)C#N
InChIKey: XZBNCNIMVWBANH-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 314.78, ALogP 3.52, HBA 4, HBD 2, PSA 96.49, QED 0.88
Compound (SMILES): CC1CC2(C)Oc3ccccc3C3OCC1(COC(=O)Nc1ccccc1)C(C)C32
InChIKey: UONFBIWUOHBYQS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 407.51, ALogP 5.44, HBA 4, HBD 1, PSA 56.79, QED 0.74
Compound (SMILES): CC1=NN(C(=O)c2ccccc2Br)C(O)(c2ccc(Cl)cc2)C1
InChIKey: KQDVIDZQBFNXHR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 393.67, ALogP 4.17, HBA 3, HBD 1, PSA 52.9, QED 0.83
Compound (SMILES): CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1coc2cc(C)cc(C)c2c1=O
InChIKey: IJIJGOPEHCMIKT-MRXNPFEDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 356.38, ALogP 2.6, HBA 5, HBD 2, PSA 97.64, QED 0.82
Compound (SMILES): O=C(CCn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O)NCC1CCCO1
InChIKey: CCXBZSFTMCDMEM-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 411.89, ALogP 3.4, HBA 5, HBD 1, PSA 73.22, QED 0.67
Compound (SMILES): Cc1c(N)cccc1N
InChIKey: RLYCRLGLCUXUPO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of full length PI3Kalpha (unknown origin) assessed as reduction in PIP3 formation using PIP2 as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 122.17, ALogP 1.16, HBA 2, HBD 2, PSA 52.04, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccccn2)c2cc(C)cc(C)c2)cc1
InChIKey: VNQFXKILOOTCRV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 469.63, ALogP 4.11, HBA 5, HBD 1, PSA 79.37, QED 0.38
Compound (SMILES): Cc1cccc(Nc2nc3c(s2)CCCC3)c1
InChIKey: ROPKWTXXAWVJOY-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 244.36, ALogP 4.07, HBA 3, HBD 1, PSA 24.92, QED 0.86
Compound (SMILES): S=C(NCCc1ccccc1)NCC(c1ccco1)N1CCCCC1
InChIKey: LAZFFFRIVAOXRY-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 357.52, ALogP 3.51, HBA 3, HBD 2, PSA 40.44, QED 0.74
Compound (SMILES): Cc1nc(N)nc(-c2ccccc2O)n1
InChIKey: UVTVAMAYDLXALC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 202.22, ALogP 1.13, HBA 5, HBD 2, PSA 84.92, QED 0.72
Compound (SMILES): CCC1(C)CC(=O)N(c2ccc(C(=O)O)c(O)c2)C1=O
InChIKey: JOXSOTGKAHNBPE-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 277.28, ALogP 1.77, HBA 4, HBD 2, PSA 94.91, QED 0.82
Compound (SMILES): CN(C)Cc1ccccc1-c1nc(NC2CCNCC2)c2ccccc2n1
InChIKey: SGJYBSQIPRDVGJ-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 361.49, ALogP 3.52, HBA 5, HBD 2, PSA 53.08, QED 0.73
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(=O)N2CCOCC2)c1)c1ccccc1
InChIKey: QOXVURKBDKHGDZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 344.8, ALogP 3.06, HBA 3, HBD 1, PSA 58.64, QED 0.93
Compound (SMILES): Cn1nc(-c2ccc(C(=O)Nc3ccc(F)cc3)cc2)c2ccccc2c1=O
InChIKey: ODRWVTGLAOAEGM-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 373.39, ALogP 3.99, HBA 4, HBD 1, PSA 63.99, QED 0.59
Compound (SMILES): CN[C@@H](C)C(=O)NC1CCCN([C@@H](C)C(=O)Nc2ccc3ccccc3c2)C1=O.O=CO
InChIKey: JFHBUVDLLOXOMA-YXNXRPHQSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.49, ALogP 1.88, HBA 4, HBD 3, PSA 90.54, QED 0.7
Compound (SMILES): COc1ccc(NC(=O)c2oc3ccc(S(=O)(=O)N4CCC5(CC4)OCCO5)cc3c2C)cc1Cl
InChIKey: BXBINAGSRSLWFV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 520.99, ALogP 4.18, HBA 7, HBD 1, PSA 107.31, QED 0.54
Compound (SMILES): COC(=O)COc1cccc2c(=O)n(CC(=O)NCc3ccc(F)cc3)ccc12
InChIKey: JISCYQWWSXPVCV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: PUBCHEM_BIOASSAY: Luminescent counterscreen for inhibitors of the Janus kinase 2 mutant JAK2V617F: dose response cell-based high throughput screening assay for inhibitors of parental Ba/F3 cell viability. (Class of assay: confirmatory) [Related pubchem assays: 1446 (Primary screen.), 1486 (Counterscreen in triplicate.), 1691 (Dose response.)]
Measurement: IC50 = 3341 nM (pChEMBL 5.480000019073486)
Descriptors: MW 398.39, ALogP 2.01, HBA 6, HBD 1, PSA 86.63, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)NC(=S)Nn2cnnc2)cc1
InChIKey: QIANOMNQLLDDLA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 261.31, ALogP 0.84, HBA 5, HBD 2, PSA 71.84, QED 0.78
Compound (SMILES): Cc1cccc(OCCCCCn2ccnc2)c1C
InChIKey: SDMLOLGNMTTYQK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 258.36, ALogP 3.75, HBA 3, HBD 0, PSA 27.05, QED 0.71
Compound (SMILES): COc1ccc(N2C(=O)N(Cc3ccc(C)cc3)c3ccccc3S2(=O)=O)cc1
InChIKey: IEOQRDDXCSTKMM-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 408.48, ALogP 4.34, HBA 4, HBD 0, PSA 66.92, QED 0.64
Compound (SMILES): C=CCNC(=O)c1sc(-c2ccccc2)nc1C
InChIKey: JHIPDWUEAWXRRB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 258.35, ALogP 3.03, HBA 3, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)NC1CCCCC1
InChIKey: ODFQAFALPZZDQU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 266.77, ALogP 4.1, HBA 1, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): Cc1ccccc1Nc1ncnc2c1cnn2-c1ccccc1
InChIKey: MKNHNEOFLFOENW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 301.35, ALogP 3.87, HBA 5, HBD 1, PSA 55.63, QED 0.62
Compound (SMILES): CC(C)OCCCNC(=O)c1ccncc1
InChIKey: HHKUYJWNHCPRES-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 222.29, ALogP 1.63, HBA 3, HBD 1, PSA 51.22, QED 0.74
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CSc1n[nH]c(CC(C)C)n1
InChIKey: ATVWMUGZQLFLCN-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 348.43, ALogP 2.52, HBA 6, HBD 2, PSA 96.97, QED 0.59
Compound (SMILES): CCCCn1c(-c2cccs2)nc2oc3ccccc3c(=O)c2c1=O
InChIKey: VTBSIQNIXSODLZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 352.42, ALogP 4.03, HBA 6, HBD 0, PSA 65.1, QED 0.52
Compound (SMILES): CSC1=NC(/C=C/c2ccc(Cl)cc2Cl)=CC(C)(C)N1
InChIKey: UKETVPRKGSRQLQ-FNORWQNLSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 327.28, ALogP 4.99, HBA 3, HBD 1, PSA 24.39, QED 0.83
Compound (SMILES): O=c1oc2ccc(Cl)cc2cc1-c1ccccc1
InChIKey: HFOGNAFSEDQAPA-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 256.69, ALogP 4.11, HBA 2, HBD 0, PSA 30.21, QED 0.61