lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(Cc2nnc(NC(=O)Cc3cccs3)s2)cc1OC
InChIKey: QSAKKBGLYQHWAK-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 375.48, ALogP 3.39, HBA 7, HBD 1, PSA 73.34, QED 0.69
Compound (SMILES): CCCn1c(N)c(C(=O)CSc2ncc(C(F)(F)F)cc2Cl)c(=O)[nH]c1=O
InChIKey: HVLJLHGSUNXELQ-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 422.82, ALogP 2.57, HBA 7, HBD 2, PSA 110.84, QED 0.55
Compound (SMILES): CC(NC(=O)OC1CCCCC1)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIKey: QTOGVWKNZNBBNK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 332.4, ALogP 2.2, HBA 4, HBD 1, PSA 75.71, QED 0.63
Compound (SMILES): CCn1c2ccccc2c2nnc(N3CCN(c4cccc(C)c4C)CC3)nc21
InChIKey: GTLIVWXWOCVNIX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 386.5, ALogP 3.94, HBA 6, HBD 0, PSA 50.08, QED 0.53
Compound (SMILES): C=CCOc1ccc(C(=O)c2ccccc2)c(OCC(=O)NC2(C#N)CCCC2)c1
InChIKey: PAQHZRLGXSMSQF-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 404.47, ALogP 3.81, HBA 5, HBD 1, PSA 88.42, QED 0.51
Compound (SMILES): CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1nccs1
InChIKey: XSCLUKWWPYTCFJ-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 417.56, ALogP 4.19, HBA 8, HBD 1, PSA 81.93, QED 0.53
Compound (SMILES): O=C(c1ccc2ccccc2c1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1
InChIKey: XIBHHWPAYPOTHV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 446.51, ALogP 3.55, HBA 6, HBD 0, PSA 79.16, QED 0.45
Compound (SMILES): CC(C)N1C(=O)CC(Nc2ccc(N3CCOCC3)cc2)C1=O
InChIKey: FXXVGPJUFBEBEC-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 317.39, ALogP 1.47, HBA 5, HBD 1, PSA 61.88, QED 0.85
Compound (SMILES): O=C(Nc1ccccc1)Nc1nncs1
InChIKey: GFFHLIHHQYTOFL-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 8244 nM (pChEMBL 5.079999923706055)
Descriptors: MW 220.26, ALogP 2.18, HBA 4, HBD 2, PSA 66.91, QED 0.81
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2Cl)o1)N1CCCc2ccccc21
InChIKey: GSIJMQQYCUOLNH-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 385.88, ALogP 4.46, HBA 5, HBD 0, PSA 59.23, QED 0.62
Compound (SMILES): CC1=C(C(=O)OCc2ccc3c(c2)OCO3)C(c2cccc([N+](=O)[O-])c2)NC(=O)N1
InChIKey: ILQOPYNFADFQSM-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 411.37, ALogP 2.69, HBA 7, HBD 2, PSA 129.03, QED 0.44
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)NCCSc2c(-c3ccccc3)[nH]c3ccccc23)cc1
InChIKey: PFDYOMZHPDKNIB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 479.63, ALogP 4.61, HBA 4, HBD 2, PSA 82.27, QED 0.29
Compound (SMILES): COc1ccc(C(=O)c2cnc3ccccc3c2-c2ccccc2)cc1
InChIKey: NDAJMSCDVKHDRU-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 339.39, ALogP 5.14, HBA 3, HBD 0, PSA 39.19, QED 0.48
Compound (SMILES): N#Cc1nc(-c2ccco2)oc1N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: OEZYRARCNMFUEU-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 410.48, ALogP 4.72, HBA 6, HBD 0, PSA 69.44, QED 0.47
Compound (SMILES): CCOC(=O)C(C(=O)Nc1ccccc1)C1CCCCC1
InChIKey: KKLUFSTUXUXXQZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 289.38, ALogP 3.38, HBA 3, HBD 1, PSA 55.4, QED 0.67
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)Nc4ccc(Cl)c(Cl)c4)sc3nc12
InChIKey: NIIKOLJUCPDTHI-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 404.28, ALogP 4.78, HBA 5, HBD 1, PSA 63.47, QED 0.52
Compound (SMILES): CC1CCCN(c2ccc(/C=C(\C#N)c3nn(-c4ccccc4)c(N)c3C#N)cc2[N+](=O)[O-])C1
InChIKey: MFSRCSDTQYRLEL-XDHOZWIPSA-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 453.51, ALogP 4.53, HBA 8, HBD 1, PSA 137.8, QED 0.34
Compound (SMILES): Cl.OC(c1cccc(Cl)c1)c1nccc2ccccc12
InChIKey: SEXSRRSPLZODPN-UHFFFAOYSA-N
Target: Acyl-homoserine lactone acylase PvdQ (SINGLE PROTEIN), Pseudomonas aeruginosa (strain LESB58)
UniProt: Q9I194
Assay: PUBCHEM_BIOASSAY: Fluorescent Biochemical Primary HTS to Identify Inhibitors of P. aeruginosa PvdQ acylase Measured in Biochemical System Using Plate Reader and Imaging Combination - 2091-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488968]
Measurement: AC50 = 7657 nM (pChEMBL 5.119999885559082)
Descriptors: MW 269.73, ALogP 3.97, HBA 2, HBD 1, PSA 33.12, QED 0.76
Compound (SMILES): COc1cc(NC(=S)NC(=O)c2ccccc2F)ccc1NC(=O)c1ccco1
InChIKey: GBQZHSYJHCSQSH-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 413.43, ALogP 3.81, HBA 5, HBD 3, PSA 92.6, QED 0.55
Compound (SMILES): CCCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIKey: GMADWOMJGDBIFJ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 489.59, ALogP 2.22, HBA 7, HBD 1, PSA 97.41, QED 0.51
Compound (SMILES): O=C(Cn1ncc2ccccc21)N1CCC2(CC1)OCCO2
InChIKey: SSUZCWWSVDNVNY-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 301.35, ALogP 1.4, HBA 5, HBD 0, PSA 56.59, QED 0.84
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)CC(C)n2nc(C)cc2C)c1
InChIKey: UBAOCZJWKIFFOK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 345.44, ALogP 3.89, HBA 5, HBD 1, PSA 65.38, QED 0.79
Compound (SMILES): CSc1ccccc1NC(=O)COC(=O)/C=C/c1ccco1
InChIKey: YGDIARNWMQHQLE-CMDGGOBGSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 317.37, ALogP 3.2, HBA 5, HBD 1, PSA 68.54, QED 0.5
Compound (SMILES): COC(=O)c1c(NC(=O)CSc2nnc(Cn3nnc4ccccc43)n2C)sc(C)c1C
InChIKey: ZEFXHVYJLQVTKE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 471.57, ALogP 2.8, HBA 11, HBD 1, PSA 116.82, QED 0.32
Compound (SMILES): CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3C(=O)C[C@]21C
InChIKey: ITRJWOMZKQRYTA-WGONTRSLSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 402.49, ALogP 2.56, HBA 6, HBD 1, PSA 97.74, QED 0.73
Compound (SMILES): Cc1cc(N2CCN(c3ccc(F)cc3)CC2)nc(-c2ccccc2)n1
InChIKey: YARSPXBHQUBHGJ-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 348.43, ALogP 3.92, HBA 4, HBD 0, PSA 32.26, QED 0.72
Compound (SMILES): COc1cc(-n2c(=O)c3ccccc3n(Cc3cccc(C)c3)c2=O)cc(OC)c1OC
InChIKey: MFBJKHRGTVLDOZ-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 432.48, ALogP 3.53, HBA 7, HBD 0, PSA 71.69, QED 0.47
Compound (SMILES): O=C(NC(=S)Nc1ccc(Cl)c(C(=O)O)c1)c1cccc(COc2ccccc2)c1
InChIKey: WODRIMAJEAYGJM-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 440.91, ALogP 4.74, HBA 4, HBD 3, PSA 87.66, QED 0.48
Compound (SMILES): Nc1nc2n(n1)C(c1cccs1)CC(c1ccccc1)N2
InChIKey: YWXZHXBQSQSRSF-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 297.39, ALogP 3.07, HBA 6, HBD 2, PSA 68.76, QED 0.76
Compound (SMILES): COc1cccc(C(=O)NC2CC3CCCC(C2)N3CC(=O)Nc2ccccc2)c1.Cl
InChIKey: GKXDMFIXVDWJCS-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 = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 407.51, ALogP 3.45, HBA 4, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): CCc1ccccc1Nc1sc(C(=O)c2ccccc2)c(N)c1S(=O)(=O)c1ccccc1
InChIKey: ZAQKZOVWUYADSI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 462.6, ALogP 5.7, HBA 6, HBD 2, PSA 89.26, QED 0.34
Compound (SMILES): COc1ccccc1-c1nc(SCc2cccc(Br)c2)n[nH]1
InChIKey: JFURBZXOYHBSEG-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.28, ALogP 4.54, HBA 4, HBD 1, PSA 50.8, QED 0.66
Compound (SMILES): CCOC(=O)c1c(C)n(C)c2ccc(OCC(O)CN3CCC(C)CC3)cc12.Cl
InChIKey: RZKGATFYRKNIHD-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 388.51, ALogP 3.14, HBA 6, HBD 1, PSA 63.93, QED 0.74
Compound (SMILES): Cc1ccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)C(C(=O)NC2CCCC2)c2ccco2)cc1
InChIKey: OIJLSTYELREAIK-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 488.55, ALogP 3.98, HBA 8, HBD 1, PSA 119.29, QED 0.4
Compound (SMILES): COc1ccccc1CNS(=O)(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: KRRCGGQWTTZEGQ-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 = 100 nM (pChEMBL 7)
Descriptors: MW 426.52, ALogP 1.19, HBA 6, HBD 1, PSA 102.01, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)C2c2cccc(Cl)c2)o1
InChIKey: GUFLMJGEEYIRGP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 395.8, ALogP 3.81, HBA 6, HBD 1, PSA 96.53, QED 0.67
Compound (SMILES): O=C(Cn1nc(C(=O)O)c2ccccc2c1=O)Nc1nc(-c2ccccc2)cs1
InChIKey: BHRYSQZNDQWDQZ-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 406.42, ALogP 2.86, HBA 7, HBD 2, PSA 114.18, QED 0.53
Compound (SMILES): NCCNC(=O)c1c(NC(=O)c2ccccc2)sc2c1CCCC2
InChIKey: ZPYAIIWAWHNWSB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 343.45, ALogP 2.57, HBA 4, HBD 3, PSA 84.22, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c(C)c1
InChIKey: JQUVOMVVQNYQAQ-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 403.46, ALogP 2.06, HBA 6, HBD 2, PSA 110.41, QED 0.65
Compound (SMILES): CS(=O)(=O)N1N=C(c2ccccc2)CC1c1ccc2nccnc2c1
InChIKey: YIBYPDYJGDVIJJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 352.42, ALogP 2.74, HBA 5, HBD 0, PSA 75.52, QED 0.73
Compound (SMILES): Cc1ccccc1CC1(CO)CCCN(C(=O)CCC(=O)c2ccccc2)C1
InChIKey: WYXXYPABNSUMTN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 379.5, ALogP 3.8, HBA 3, HBD 1, PSA 57.61, QED 0.74
Compound (SMILES): COc1ccc(CCc2nc(C)ccc2O)cc1.Cl
InChIKey: LFFGODHVAMWFJB-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 243.31, ALogP 2.89, HBA 3, HBD 1, PSA 42.35, QED 0.9
Compound (SMILES): COc1ccccc1-n1nnnc1SCC(=O)Nc1ccccn1
InChIKey: JVVKNBFOIFPOCJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 342.38, ALogP 1.8, HBA 8, HBD 1, PSA 94.82, QED 0.68
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2ccc(N3CCCCC3)cc2)c1
InChIKey: OEQVSQZBGNZZBB-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 323.44, ALogP 4.94, HBA 2, HBD 2, PSA 44.37, QED 0.84
Compound (SMILES): CC(C)(C)SC(=O)C[C@@H]1NS(=O)(=O)OC2CCCCC21
InChIKey: ZIXMSXABTQBSQX-YVNMAJEFSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 321.46, ALogP 2.23, HBA 5, HBD 1, PSA 72.47, QED 0.84
Compound (SMILES): COc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCOCC2)cc1Br
InChIKey: GCMHLFLMKNVXGG-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 450.36, ALogP 3.42, HBA 5, HBD 2, PSA 62.83, QED 0.7
Compound (SMILES): CCCC(c1nnnn1C(C)(C)CC)N(CCCO)Cc1cc2cc(C)cc(C)c2nc1O
InChIKey: DHTBRNLDFQKJAQ-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 454.62, ALogP 4.41, HBA 8, HBD 2, PSA 100.19, QED 0.44
Compound (SMILES): COc1ccc(-c2cn3cccnc3n2)cc1NC(=O)c1c(F)cccc1F
InChIKey: AYRXIDNIFRECGJ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 380.35, ALogP 3.94, HBA 5, HBD 1, PSA 68.52, QED 0.58
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)Nc2ncccc2C)cc1
InChIKey: IZJVYUFSTTZQOZ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 299.33, ALogP 3.21, HBA 4, HBD 2, PSA 80.32, QED 0.85
Compound (SMILES): CSc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c1
InChIKey: OZRWJFKAWFTLLP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 426.95, ALogP 3.34, HBA 5, HBD 1, PSA 75.71, QED 0.74
Compound (SMILES): CCn1nc(C(=O)OCC(=O)c2ccc3c(c2)OCCO3)c2ccccc2c1=O
InChIKey: TUZPPRJPRUXRRD-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 394.38, ALogP 2.23, HBA 8, HBD 0, PSA 96.72, QED 0.48
Compound (SMILES): COc1ccccc1N1CCN(C(=O)C2CCC(Cn3c(=S)[nH]c4ccccc4c3=O)CC2)CC1
InChIKey: JPBWSFGLZWQGEZ-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 492.65, ALogP 4.22, HBA 6, HBD 1, PSA 70.57, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)c2ccco2)cc1NC(=O)COc1ccccc1
InChIKey: QZJULNNRXJODHA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 366.37, ALogP 3.56, HBA 5, HBD 2, PSA 89.8, QED 0.67
Compound (SMILES): O=C(NN=C1c2ccccc2-c2ccccc21)c1ccccc1
InChIKey: XPLYMCMLTSOSBQ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 298.35, ALogP 3.85, HBA 2, HBD 1, PSA 41.46, QED 0.56
Compound (SMILES): CCN(CC)c1ccc(NC(=O)/C=C\c2ccccc2Cl)cc1
InChIKey: TVIYXXFKSQTYGQ-ZROIWOOFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 328.84, ALogP 4.84, HBA 2, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): CSc1nnc(-c2ccco2)c(-c2ccco2)n1
InChIKey: SERAYZIPJKSYSO-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 259.29, ALogP 3.11, HBA 6, HBD 0, PSA 64.95, QED 0.67
Compound (SMILES): Cc1ccc(-c2cc3cccc[n+]3cc2-c2ccc(C)cc2)cc1.[Br-]
InChIKey: CYWQKRNCCRMNKR-UHFFFAOYSA-M
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 310.42, ALogP 5.38, HBA 0, HBD 0, PSA 4.1, QED 0.44
Compound (SMILES): Cc1cc(C(=O)NN=C(S)NCc2ccco2)n(C)n1.c1ccccc1
InChIKey: MGANAVYVPNMEGX-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 371.47
Compound (SMILES): COc1ccc(NC(=O)c2cc(Br)ccc2Cl)c([N+](=O)[O-])c1
InChIKey: CUXIKNHTPAMWFE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 385.6, ALogP 4.27, HBA 4, HBD 1, PSA 81.47, QED 0.63
Compound (SMILES): CCOc1cc2[nH]c(=S)n(CCCC(=O)NCc3ccco3)c(=O)c2cc1OCC
InChIKey: XJISZBPPVAIJJM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 431.51, ALogP 3.55, HBA 7, HBD 2, PSA 98.49, QED 0.48
Compound (SMILES): CSc1ncccc1C(=O)NNc1cc(Cl)ccc1Cl
InChIKey: NXAFAVTZLWXGJT-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 = 3521 nM (pChEMBL 5.449999809265137)
Descriptors: MW 328.22, ALogP 3.87, HBA 4, HBD 2, PSA 54.02, QED 0.66
Compound (SMILES): CC[n+]1c(C)sc2cc(OC)ccc21.[I-]
InChIKey: NMJOSVDNYMJWNS-UHFFFAOYSA-M
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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 208.31, ALogP 2.53, HBA 2, HBD 0, PSA 13.11, QED 0.69
Compound (SMILES): CCCCCCCCC#CCC#CCC#CCCCC(=O)O
InChIKey: OWYNLPMPYBYKJP-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 300.44, ALogP 4.78, HBA 1, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCN(CC3CCCCC3)CC2)cc1
InChIKey: ZNPYASUNUPFMLC-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 303.41, ALogP 3.3, HBA 4, HBD 0, PSA 49.62, QED 0.63
Compound (SMILES): COC(=O)CC1=NN(c2ccccc2)C(=O)C1
InChIKey: RJIDGRHOHFDKKB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 232.24, ALogP 1.34, HBA 4, HBD 0, PSA 58.97, QED 0.74
Compound (SMILES): COc1cc(O)ccc1-c1nc2cc(C)ccn2c1Nc1ccccc1C
InChIKey: IBPYFBZNLIBWHW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 359.43, ALogP 5.08, HBA 5, HBD 2, PSA 58.79, QED 0.53
Compound (SMILES): O=C(CSc1ccccn1)Nc1nonc1[N+](=O)[O-]
InChIKey: CMBQZZZKKJLRIR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 281.25, ALogP 1.1, HBA 8, HBD 1, PSA 124.05, QED 0.49
Compound (SMILES): COc1cccc(-c2nc(NC3CCNCC3)c3ccccc3n2)c1
InChIKey: OSGOMUARXSDCJL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 334.42, ALogP 3.47, HBA 5, HBD 2, PSA 59.07, QED 0.76
Compound (SMILES): CCc1ccc(OCC(=O)N2CCc3ccccc32)cc1
InChIKey: CDMSAEQFRBYBDJ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 281.36, ALogP 3.22, HBA 2, HBD 0, PSA 29.54, QED 0.86
Compound (SMILES): COC(=O)c1ccc2c(=O)n(Cc3ccco3)c(SCC(=O)Nc3ccc(C)c(Cl)c3)nc2c1
InChIKey: ORQHQERARSAVHD-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 497.96, ALogP 4.52, HBA 8, HBD 1, PSA 103.43, QED 0.23
Compound (SMILES): c1ccc(N2N=C(c3cccs3)CC2c2ccco2)cc1
InChIKey: SJNRXAAMSXEFGV-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 294.38, ALogP 4.7, HBA 4, HBD 0, PSA 28.74, QED 0.7
Compound (SMILES): Cc1cccc(NC(=O)CSc2nnc(N)s2)c1
InChIKey: BQCCVHSSFCHRHZ-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 280.38, ALogP 2.16, HBA 6, HBD 2, PSA 80.9, QED 0.84
Compound (SMILES): O=C1OCCC1Sc1nc2ccccc2n1Cc1ccccc1
InChIKey: PASDTLWASOQQGV-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay for biased ligands (antagonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: IC50 = 10869 nM (pChEMBL 4.960000038146973)
Descriptors: MW 324.41, ALogP 3.49, HBA 5, HBD 0, PSA 44.12, QED 0.69
Compound (SMILES): C[N+]1(C)C2CCC1CC(OC(=O)c1ccco1)C2.[Br-]
InChIKey: XQHSEUJZRMATNB-UHFFFAOYSA-M
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (PABP). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2030, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 = 7765 nM (pChEMBL 5.110000133514404)
Descriptors: MW 250.32, ALogP 2.21, HBA 3, HBD 0, PSA 39.44, QED 0.6
Compound (SMILES): Cc1cc(=O)c(C(=O)O)nn1-c1ccccc1
InChIKey: IYLQQYCKWAAZLD-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 230.22, ALogP 1.24, HBA 4, HBD 1, PSA 72.19, QED 0.84
Compound (SMILES): COc1ccccc1Nc1nc2nonc2nc1O
InChIKey: AZXBTZIIDSVUQQ-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 259.23, ALogP 1.47, HBA 8, HBD 2, PSA 106.19, QED 0.73
Compound (SMILES): Cc1noc(C)c1C(=O)N1CCN(c2ncccn2)CC1
InChIKey: MDGZTOIHEVFPDZ-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 287.32, ALogP 1.04, HBA 6, HBD 0, PSA 75.36, QED 0.82
Compound (SMILES): COC(=O)CN1C(=O)C(O)(CC(=O)c2ccc(C)cc2)c2cc(Br)ccc21
InChIKey: TXRCCSOLOJKLNZ-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 432.27, ALogP 2.74, HBA 5, HBD 1, PSA 83.91, QED 0.58
Compound (SMILES): COc1cccc(-n2ccnc2SCC(=O)Nc2ccccc2F)c1
InChIKey: TXMDOVCPYYQJAW-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 357.41, ALogP 3.75, HBA 5, HBD 1, PSA 56.15, QED 0.68
Compound (SMILES): COc1ccc2ncc(S(=O)(=O)c3ccccc3)c(N3CCC4(CC3)OCCO4)c2c1
InChIKey: JVJOFVDHHSOLST-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  14454.4 nM (pChEMBL 4.840000152587891)
Descriptors: MW 440.52, ALogP 3.42, HBA 7, HBD 0, PSA 77.96, QED 0.62
Compound (SMILES): COc1cc(Cl)c(S(=O)(=O)N2CCN(c3c(C)cccc3C)CC2)cc1Cl
InChIKey: KSTKKDQVATUWLQ-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 429.37, ALogP 4.13, HBA 4, HBD 0, PSA 49.85, QED 0.73
Compound (SMILES): C#CC(C)(CC)NC(=O)c1cc2c(n(-c3ccc(Cl)cc3)c1=O)CC(C)(C)CC2=O
InChIKey: ZBPWVCRREZFYDO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 424.93, ALogP 4.18, HBA 4, HBD 1, PSA 68.17, QED 0.75
Compound (SMILES): N#Cc1ccc(CN2CCCC3(CCN(C(=O)c4ccncc4)CC3)C2)cc1
InChIKey: DUJZKXAGENOCJT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 374.49, ALogP 3.47, HBA 4, HBD 0, PSA 60.23, QED 0.83
Compound (SMILES): CN1CCN(C(=O)COc2ccc3ccccc3c2Br)CC1
InChIKey: XOKVCMNMNPYGPD-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 363.26, ALogP 2.76, HBA 3, HBD 0, PSA 32.78, QED 0.84
Compound (SMILES): Oc1c(CN2CCOCC2)ccc(CN2CCOCC2)c1O
InChIKey: GXFKEXJQUZXFOS-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 308.38, ALogP 0.76, HBA 6, HBD 2, PSA 65.4, QED 0.8
Compound (SMILES): CC(=O)Oc1ccc2nc(-c3ccco3)oc(=O)c2c1
InChIKey: YMSZOEWYXREGFF-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 271.23, ALogP 2.37, HBA 6, HBD 0, PSA 82.54, QED 0.53
Compound (SMILES): Cc1cc(C)n(-c2nc(N(C)C)nc(N(C)C)n2)n1
InChIKey: YPTBSTZVTQBWNC-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 261.33, ALogP 0.81, HBA 7, HBD 0, PSA 62.97, QED 0.81