lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)N1CCc2cc(-c3csc(NC(=O)Cc4ccccc4)n3)ccc21
InChIKey: NNDDJXQSHQTIMV-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 413.52, ALogP 3.31, HBA 5, HBD 1, PSA 79.37, QED 0.7
Compound (SMILES): COc1ccc(/C=C/C(O)=C2\C(=O)N(C)C3(C)CC2c2ccccc2O3)cc1
InChIKey: MBVAUKGGLPANSV-OWYUXPLGSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 377.44, ALogP 4.28, HBA 4, HBD 1, PSA 59, QED 0.64
Compound (SMILES): CC(=O)Nc1ccc2c(c1)C(C)(C)C(C)N2C
InChIKey: BVRISEIGABVOQV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 232.33, ALogP 2.76, HBA 2, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): O=C(C[n+]1cccc(NC(=O)c2ccccc2)c1)c1ccc(NC(=O)c2ccccc2)cc1.[Br-]
InChIKey: DGTLXTRLUHKDEL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 436.49, ALogP 4.36, HBA 3, HBD 2, PSA 79.15, QED 0.33
Compound (SMILES): COc1ccc(/C=C\C(=O)c2c(O)ccc3c(C)cc(=O)oc23)cc1
InChIKey: HDUCFYDVZCKUNA-UITAMQMPSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 336.34, ALogP 3.71, HBA 5, HBD 1, PSA 76.74, QED 0.45
Compound (SMILES): O=C1N=C(Nc2ccccc2)S/C1=C\C=C\c1ccco1
InChIKey: CYBHHBKAWPDSQN-NDUUIVGLSA-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 296.35, ALogP 3.92, HBA 4, HBD 1, PSA 54.6, QED 0.87
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)Nc2ccc(O)cc2)c1
InChIKey: BJJDBOGTFMSPSR-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  11150 nM (pChEMBL 4.953000068664551)
Descriptors: MW 277.35, ALogP 2.81, HBA 3, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): COc1cccc(C2CC3=Nc4ccccc4N(C(=O)CCC(=O)O)C(c4ccc(F)cc4)C3=C(O)C2)c1
InChIKey: NFRXHJDTUCCWFK-UHFFFAOYSA-N
Target: CAAX prenyl protease 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P47154
Assay: PUBCHEM_BIOASSAY: Ste24 Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-03_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 21570 nM (pChEMBL 4.670000076293945)
Descriptors: MW 514.55, ALogP 6.25, HBA 5, HBD 2, PSA 99.43, QED 0.41
Compound (SMILES): CC1(C)CC2(CC(C)(C(=O)CSc3nc4ccccc4s3)OC2=O)C(=O)O1
InChIKey: ILPZFZKVFAQLTN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 405.5, ALogP 3.38, HBA 8, HBD 0, PSA 82.56, QED 0.44
Compound (SMILES): COc1ccc2nc3oc(C(=O)Nc4ccc(OC)c(OC)c4)cc3cc2c1
InChIKey: LWKMIRSVIVHWKU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 378.38, ALogP 4.26, HBA 6, HBD 1, PSA 82.82, QED 0.56
Compound (SMILES): O=C(CSc1nc2ccsc2c(=O)n1Cc1ccc(C(=O)O)cc1)NCc1ccco1
InChIKey: IYUGEWHZVPJNER-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 455.52, ALogP 3.21, HBA 8, HBD 2, PSA 114.43, QED 0.31
Compound (SMILES): CCn1c(COc2ccc(C)cc2)nc2ccccc21
InChIKey: FBXDQANPSGHGFG-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 266.34, ALogP 3.94, HBA 3, HBD 0, PSA 27.05, QED 0.71
Compound (SMILES): Clc1ccccc1CSc1cn2c(n1)CCC2
InChIKey: KKUQCSKFYZAODQ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 264.78, ALogP 3.78, HBA 3, HBD 0, PSA 17.82, QED 0.79
Compound (SMILES): CCOC(=O)COc1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1
InChIKey: NNUBSEGSPDADMG-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 422.48, ALogP 2.28, HBA 6, HBD 0, PSA 76.15, QED 0.64
Compound (SMILES): Cc1ccc2nc(O)c(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C3CCCC3)cc2c1
InChIKey: YYERFXCGSCAAII-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 472.55, ALogP 4.28, HBA 9, HBD 1, PSA 98.42, QED 0.43
Compound (SMILES): CC1(C(=O)NC(=S)N(CCC#N)Cc2cccnc2)CC1(Cl)Cl
InChIKey: QSOSSPMYMQHVQZ-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 371.29, ALogP 2.78, HBA 4, HBD 1, PSA 69.02, QED 0.64
Compound (SMILES): c1cc2c3c(cccc3c1)NC1(CCC3(CC1)Nc1cccc4cccc(c14)N3)N2
InChIKey: NCQQPRUQJZARLC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 392.51, ALogP 6.33, HBA 4, HBD 4, PSA 48.12, QED 0.28
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC3C4C=CC(C4)C3C2)cc1
InChIKey: NEWMOKGRNPVDLF-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 305.4, ALogP 2.14, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): CC1CN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC(C)O1
InChIKey: MEBBYUIDJURODJ-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 357.78, ALogP 3.16, HBA 3, HBD 0, PSA 46.61, QED 0.82
Compound (SMILES): Clc1ccc(-c2csc(NNC3=NCCCCC3)n2)cc1
InChIKey: NWCXGLKPKIACKU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 320.85, ALogP 4.35, HBA 5, HBD 2, PSA 49.31, QED 0.83
Compound (SMILES): Cc1n[nH]c2c1C(CCc1ccccc1)C(C#N)=C(N)O2
InChIKey: CLUJSCJUGNRNCJ-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 24930 nM (pChEMBL 4.599999904632568)
Descriptors: MW 280.33, ALogP 2.52, HBA 4, HBD 2, PSA 87.72, QED 0.9
Compound (SMILES): COc1cccc(N2CCN(CC(=O)NC(=O)NCc3ccco3)CC2)c1
InChIKey: BLFADMDHECFTPD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 372.43, ALogP 1.44, HBA 6, HBD 2, PSA 87.05, QED 0.8
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)N1CCN(C/C=C/c2ccccc2)CC1
InChIKey: SODWWYRQUDPOGO-QPJJXVBHSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 365.43, ALogP 3.28, HBA 4, HBD 1, PSA 54.04, QED 0.9
Compound (SMILES): Cc1c([N+](=O)[O-])c(C(=O)Sc2ccc(Br)cc2)nn1C
InChIKey: RHHICESZAZCZEO-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 356.2, ALogP 3.33, HBA 6, HBD 0, PSA 78.03, QED 0.48
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cnccn2)cc1
InChIKey: WLGREDWSSSRFCV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 255.32, ALogP 3.03, HBA 3, HBD 1, PSA 54.88, QED 0.9
Compound (SMILES): O=C(Nc1ncc2c(n1)-c1ccccc1CC2)c1ccccc1
InChIKey: PULONVIRFQPJAG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 301.35, ALogP 3.49, HBA 3, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): COc1ccc(C(=O)NC(=O)COC(=O)c2ccc3ncsc3c2)cc1
InChIKey: HXCWJVOXHOBRFW-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 370.39, ALogP 2.42, HBA 7, HBD 1, PSA 94.59, QED 0.69
Compound (SMILES): Cc1ccc(NC(S)=Nc2nc(CC(=O)Nc3ccccc3)cs2)cc1
InChIKey: LVJXAASFBSYIIX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 382.51, ALogP 4.66, HBA 4, HBD 3, PSA 66.38, QED 0.34
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2cncc(Br)c2)cc1
InChIKey: KSIALZPYXZNNJA-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 348.24, ALogP 3.94, HBA 3, HBD 1, PSA 45.23, QED 0.89
Compound (SMILES): COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)CCc2ccccc2-3)cc1
InChIKey: YVOVRZRCNZTMIZ-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 501.63, ALogP 3.44, HBA 7, HBD 1, PSA 97.83, QED 0.46
Compound (SMILES): C=CCc1ccc(OCCn2cccc2C=O)c(OC)c1
InChIKey: XKDYZWOIADZAEZ-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 285.34, ALogP 3.12, HBA 4, HBD 0, PSA 40.46, QED 0.55
Compound (SMILES): COC(=O)C1=C(O)/C(=C/c2cccc(OC)c2O)N=C1C
InChIKey: BDBHTSSTGYLQPB-YFHOEESVSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 289.29, ALogP 2.2, HBA 6, HBD 2, PSA 88.35, QED 0.83
Compound (SMILES): Cc1cc(NC(=O)CSc2c(C)[nH]c3ccccc23)no1
InChIKey: UMOOYIPTKFGRAT-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 301.37, ALogP 3.5, HBA 4, HBD 2, PSA 70.92, QED 0.72
Compound (SMILES): O=C(Nc1ccccc1F)c1ccc(CSc2ncccn2)cc1
InChIKey: XDAKTQYHPQWKEF-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 339.4, ALogP 4.16, HBA 4, HBD 1, PSA 54.88, QED 0.56
Compound (SMILES): CC(C)(C)c1cc(NC(=O)c2cccc([N+](=O)[O-])c2)no1
InChIKey: WQPXBACBBSRAAI-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 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 289.29, ALogP 3.13, HBA 5, HBD 1, PSA 98.27, QED 0.69
Compound (SMILES): CCCCCn1cc[n+](-c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccccc2)c1
InChIKey: HDLCWSVHCXXRLY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 421.53, ALogP 4.29, HBA 5, HBD 0, PSA 82.83, QED 0.31
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CCCCCn2c(=S)[nH]c3ccsc3c2=O)CC1
InChIKey: LDBVGHOXBANFDD-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 438.58, ALogP 2.98, HBA 7, HBD 1, PSA 87.64, QED 0.53
Compound (SMILES): COC(=O)c1sc(-c2ccc(C(C)(C)C)cc2)cc1NC(=O)COCC(=O)O
InChIKey: RSAHPIXHTKIIIO-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 405.47, ALogP 3.54, HBA 6, HBD 2, PSA 101.93, QED 0.68
Compound (SMILES): O=C(O)c1cccc2c1NC(c1cccc([N+](=O)[O-])c1)C1CC(Sc3ccccc3[N+](=O)[O-])C(Cl)C21
InChIKey: HLLGIHOHYYUOEV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 525.97, ALogP 6.24, HBA 7, HBD 2, PSA 135.61, QED 0.22
Compound (SMILES): O=C(CSc1nc2ccc(NC(=O)CSc3nnnn3Cc3ccccc3)cc2s1)Nc1ccccc1
InChIKey: BKTUXONZAXMHHZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: Concentration response confirmation assay for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) [Related pubchem assays: 2551 (Primary screen tested at 6 concentrations from 46 uM to 3 nM)]
Measurement: Potency = 17711.2 nM (pChEMBL 4.75)
Descriptors: MW 547.69, ALogP 4.79, HBA 10, HBD 2, PSA 114.69, QED 0.24
Compound (SMILES): Cn1c(=O)c(C(=O)CN2CCCc3ccccc32)c(N)n(Cc2ccccc2)c1=O
InChIKey: XQFMAOSAMUMPHE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 404.47, ALogP 1.81, HBA 7, HBD 1, PSA 90.33, QED 0.66
Compound (SMILES): CCc1nc2c(cnn2-c2ccc(F)cc2)c(=O)n1-c1ccc(N2CCC(C)CC2)cc1
InChIKey: CHKUGIDCFVWHEU-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 431.52, ALogP 4.51, HBA 6, HBD 0, PSA 55.95, QED 0.48
Compound (SMILES): O=C(NCc1nnc(S)n1-c1ccccc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: PUGWCRNGVMEBIW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 459.55, ALogP 1.51, HBA 8, HBD 2, PSA 106.42, QED 0.54
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)O)CCC2)c1ccco1
InChIKey: QEJWSZQBVQQCHL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 277.3, ALogP 2.78, HBA 4, HBD 2, PSA 79.54, QED 0.9
Compound (SMILES): COc1ccc(CN(C(=O)c2ccc(-c3ccccc3)[nH]2)C(C(=O)NC(C)(C)C)c2ccncc2)cc1
InChIKey: MLVHWEZVUNHQBS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 496.61, ALogP 5.38, HBA 4, HBD 2, PSA 87.32, QED 0.34
Compound (SMILES): COc1ccc(Nc2c3c(nc4c(-c5ccccc5)c(C)nn24)CCC3)cc1
InChIKey: JJAKFXXQFONXPO-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 370.46, ALogP 4.95, HBA 5, HBD 1, PSA 51.45, QED 0.55
Compound (SMILES): O=C1/C(=C\c2ccc(-c3ccccc3Cl)o2)SC(=S)N1CC1CCCO1
InChIKey: CELQNOCWABHQCF-LICLKQGHSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03137
Assay: PUBCHEM_BIOASSAY: Colorimetric assay for HTS discovery of chemical inhibitors of EphA4 receptor antagonists. Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 405.93, ALogP 4.98, HBA 5, HBD 0, PSA 42.68, QED 0.53
Compound (SMILES): COc1cccc(N2CC(C(=O)Nc3nnc(SCc4cccnc4)s3)CC2=O)c1
InChIKey: TZJVUJUAEOVPLM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 441.54, ALogP 3.23, HBA 8, HBD 1, PSA 97.31, QED 0.44
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)o2)c1
InChIKey: CCBNQKADENDQLT-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 400.43, ALogP 5.28, HBA 5, HBD 1, PSA 73.59, QED 0.48
Compound (SMILES): O=C(Nc1ccccc1)Nc1ncc([N+](=O)[O-])s1
InChIKey: NQMVNYIMBARVFB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 264.27, ALogP 2.7, HBA 5, HBD 2, PSA 97.16, QED 0.66
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2nn(C)c(=O)c3ccccc23)c1
InChIKey: VLBWOQIBBPYZRO-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 337.34, ALogP 1.97, HBA 6, HBD 1, PSA 90.29, QED 0.74
Compound (SMILES): Cc1cccc(NC(=O)c2nc[nH]c2C(=O)N[C@@H](CC(C)C)C(=O)OCc2ccccc2)c1
InChIKey: WPYAVSDLLCSZDM-FQEVSTJZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 448.52, ALogP 3.86, HBA 5, HBD 3, PSA 113.18, QED 0.43
Compound (SMILES): CCOC(=O)c1c(-c2ccco2)csc1N
InChIKey: JMLBJOYPNPOBKV-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 237.28, ALogP 2.77, HBA 5, HBD 1, PSA 65.46, QED 0.83
Compound (SMILES): CCOc1ccc(N=NC2C(=O)N(C(N)=S)N=C2C)cc1
InChIKey: FFLPGYGYPSWSQF-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 305.36, ALogP 2, HBA 6, HBD 1, PSA 92.64, QED 0.68
Compound (SMILES): COc1ccc(CC(=O)Nc2cc(C)ccn2)cc1
InChIKey: HHVSOSFUQWVKCH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 256.31, ALogP 2.58, HBA 3, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): N=C(NOC(=O)c1cc(Br)ccc1Cl)c1ccccn1
InChIKey: CGXGAXMMGDPJML-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 354.59, ALogP 3.18, HBA 4, HBD 2, PSA 75.07, QED 0.49
Compound (SMILES): c1ccc(COc2ccc(Nc3[nH]cnc4ncnc3-4)cc2)cc1
InChIKey: IMKUYUJIUZMNDS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 317.35, ALogP 3.63, HBA 5, HBD 2, PSA 75.72, QED 0.59
Compound (SMILES): CCOC(=O)c1c(C)c(-c2ccccc2)n(CC(=O)N2CCCC2)c1C
InChIKey: GTCIGCQSJBPDHO-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 354.45, ALogP 3.57, HBA 4, HBD 0, PSA 51.54, QED 0.77
Compound (SMILES): Cc1ccccc1NC(=O)c1ccc(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])c3ccccc23)cc1
InChIKey: BESWULOOWADLPK-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 442.43, ALogP 5.96, HBA 6, HBD 2, PSA 127.41, QED 0.28
Compound (SMILES): CN1C(=O)/C(=C/c2ccc(N3CCCCCC3)o2)C(=O)NC1=S
InChIKey: HURVNUBCCDEKRW-ZRDIBKRKSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 = 2218 nM (pChEMBL 5.650000095367432)
Descriptors: MW 333.41, ALogP 1.92, HBA 5, HBD 1, PSA 65.79, QED 0.51
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cs1)c1cccs1
InChIKey: IHNBNQPQBCJQAK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 286.38, ALogP 4.12, HBA 4, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): CCCc1n[nH]c2c1C(c1ccc(OCCN3CCOCC3)c(OC)c1)C(C#N)=C(N)O2
InChIKey: MDUUDQZVMIPSHC-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 41360 nM (pChEMBL 4.380000114440918)
Descriptors: MW 439.52, ALogP 2.3, HBA 8, HBD 2, PSA 118.65, QED 0.64
Compound (SMILES): CCCCCC(=O)NC(=S)NNC(=O)CC
InChIKey: FPOMMIZWGVPDCT-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 245.35, ALogP 1, HBA 3, HBD 3, PSA 70.23, QED 0.38
Compound (SMILES): O=C(O)C(=O)O.O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(CC2CC=CCC2)CC1
InChIKey: SXAAVHOXFUNZOB-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 365.46, ALogP 2.26, HBA 5, HBD 0, PSA 83.76, QED 0.45
Compound (SMILES): CCOc1ccccc1C(=O)Nc1nnc(CC)s1
InChIKey: ATNVHUOSPRSFEX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 277.35, ALogP 2.75, HBA 5, HBD 1, PSA 64.11, QED 0.91
Compound (SMILES): CCOC(=O)CSc1ccc2nnc(-c3cccs3)n2n1
InChIKey: KYDYBGSADVCIRH-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 320.4, ALogP 2.51, HBA 8, HBD 0, PSA 69.38, QED 0.53
Compound (SMILES): CCCN1CCN(CCCNC(=O)c2cc3c(O)nc4ccc(C)cc4c3s2)CC1
InChIKey: FXVAYIYWMRLPEH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 426.59, ALogP 3.61, HBA 6, HBD 2, PSA 68.7, QED 0.57
Compound (SMILES): O=C(CSC(=S)N1CCOCC1)c1ccccc1
InChIKey: LOSQNMWWTMNITB-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 281.4, ALogP 2.22, HBA 4, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): COc1ccc(C(=O)COc2cccc(NC(=O)c3ccco3)c2)cc1
InChIKey: NBKGFDRDESEEJY-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 351.36, ALogP 3.8, HBA 5, HBD 1, PSA 77.77, QED 0.66
Compound (SMILES): Cc1cc(C)c(C)c(OCCCOc2cccc3cccnc23)c1
InChIKey: MHORRHCMNRESSG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 321.42, ALogP 5.01, HBA 3, HBD 0, PSA 31.35, QED 0.6
Compound (SMILES): CC1CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Cl)c2)CC(C)O1
InChIKey: GIFXKCJCWIXRPQ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 431.92, ALogP 1.74, HBA 8, HBD 0, PSA 74.29, QED 0.63
Compound (SMILES): Cc1ccc(NC(S)=NCc2ccccc2)cc1[N+](=O)[O-]
InChIKey: SKVMKYQXVNCDMO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 301.37, ALogP 3.8, HBA 3, HBD 2, PSA 67.53, QED 0.3
Compound (SMILES): Cc1cc(F)ccc1NCc1ccc([N+](=O)[O-])cc1
InChIKey: HOKFYGNOWFBTBO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 260.27, ALogP 3.65, HBA 3, HBD 1, PSA 55.17, QED 0.67
Compound (SMILES): CCC(C)Cn1c(C)nc2ccccc21
InChIKey: RVDUEUQZKRGART-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 202.3, ALogP 3.39, HBA 2, HBD 0, PSA 17.82, QED 0.75
Compound (SMILES): Cc1ccc2occ(CN3CCN(c4ccccc4)CC3)c(=O)c2c1
InChIKey: NLFCAAMYSAATGT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 334.42, ALogP 3.42, HBA 4, HBD 0, PSA 36.69, QED 0.74
Compound (SMILES): O=C(c1cc(-c2cccs2)on1)N1CCc2ccccc2C1
InChIKey: BSOCNPHSDVMLHR-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 310.38, ALogP 3.6, HBA 4, HBD 0, PSA 46.34, QED 0.73
Compound (SMILES): CCCCn1c2c(c(=N)c3c1CCC3)CCC2.I
InChIKey: XVTJONSYHGLUEQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 230.35, ALogP 2.75, HBA 2, HBD 1, PSA 28.78, QED 0.83
Compound (SMILES): Cc1cccc(N2CCN(C(=O)COCc3cc(-c4ccc5c(c4)OCO5)on3)CC2)c1C
InChIKey: IXNTUZKLJFNPPV-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 449.51, ALogP 3.55, HBA 7, HBD 0, PSA 77.27, QED 0.57
Compound (SMILES): CCc1ccc(-c2csc(-c3c[nH]c4ccccc34)n2)cc1
InChIKey: VROWZIWQXQCYCQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 304.42, ALogP 5.52, HBA 2, HBD 1, PSA 28.68, QED 0.53
Compound (SMILES): COc1cc2c(cc1NC(=O)CSc1nccn1C)oc1ccccc12
InChIKey: LTXMGNXGCIKSGK-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 367.43, ALogP 4.06, HBA 6, HBD 1, PSA 69.29, QED 0.54
Compound (SMILES): Cc1cc(C)c2c(CCl)cc(=O)oc2c1
InChIKey: UAHMLRJDORGFNT-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  9730 nM (pChEMBL 5.01200008392334)
Descriptors: MW 222.67, ALogP 3.15, HBA 2, HBD 0, PSA 30.21, QED 0.55
Compound (SMILES): CCCCOc1[nH]cnc2c3cc(F)ccc3nc1-2
InChIKey: RAQZQIZRRQFLAH-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 259.28, ALogP 3.38, HBA 3, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): Nc1c(C(=O)c2cccs2)sc2nsc(SCCN3CCCCC3)c12
InChIKey: LRARQKZHFQICOU-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for inhibitors of TLR9-MyD88 binding. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 9293 nM (pChEMBL 5.03000020980835)
Descriptors: MW 409.63, ALogP 4.81, HBA 8, HBD 1, PSA 59.22, QED 0.47
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc4c(cc3C#N)CCCCC4)cc2)c1C
InChIKey: HAFBNDMAOWSKGB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 511.63, ALogP 4.36, HBA 8, HBD 2, PSA 137.98, QED 0.35
Compound (SMILES): CC(=O)c1ccc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(F)cc2)cc1
InChIKey: ATBQWDYKYNCFOG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 463.54, ALogP 4.27, HBA 7, HBD 1, PSA 81.81, QED 0.31
Compound (SMILES): COc1ccc(OCc2nn3c(-c4cccc(OC)c4)nnc3s2)cc1
InChIKey: UFZZSTGFLPULTF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.42, ALogP 3.45, HBA 8, HBD 0, PSA 70.77, QED 0.52
Compound (SMILES): N#Cc1nc(-c2ccco2)oc1NCCc1ccccc1
InChIKey: WZVMSOYOJSVRQW-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 279.3, ALogP 3.46, HBA 5, HBD 1, PSA 74.99, QED 0.77