lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(=O)n(-c2ccccc2Cl)[nH]1
InChIKey: OCGZNXKNMPUVEG-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 208.65, ALogP 2.13, HBA 2, HBD 1, PSA 37.79, QED 0.77
Compound (SMILES): Cc1ccc(N=Nc2c(C)[nH]n(-c3ccccc3)c2=O)c(C)c1
InChIKey: RDMWLMHWWUHBKW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 306.37, ALogP 4.51, HBA 4, HBD 1, PSA 62.51, QED 0.71
Compound (SMILES): COc1cccc(N=Nc2c(C)[nH]n(-c3ccccc3)c2=O)c1
InChIKey: XSIPXSHPJSZZAP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 308.34, ALogP 3.9, HBA 5, HBD 1, PSA 71.74, QED 0.74
Compound (SMILES): Cc1cc(-c2c(C)[nH]n(-c3ccccc3)c2=O)[nH]n1
InChIKey: FIEHVVWIDZDOTI-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 254.29, ALogP 2.17, HBA 3, HBD 2, PSA 66.47, QED 0.74
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1ccc(O)c([N+](=O)[O-])c1)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIKey: KAWKOCYHRZERMG-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 2767 nM (pChEMBL 5.559999942779541)
Descriptors: MW 497.51, ALogP 4.06, HBA 7, HBD 3, PSA 138.95, QED 0.24
Compound (SMILES): Cc1ccc(-n2[nH]c(C)c(C=Nc3ccc(Cl)c4cccnc34)c2=O)cc1
InChIKey: UXYFQRIKQIUTEH-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the DOR Receptor using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2498]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 376.85, ALogP 4.73, HBA 4, HBD 1, PSA 63.04, QED 0.52
Compound (SMILES): Cc1ccc(-n2[nH]c(C)c(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2=O)cc1
InChIKey: YEHICOPAHZXGLD-VXLYETTFSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 396.36, ALogP 3.04, HBA 8, HBD 2, PSA 148.46, QED 0.37
Compound (SMILES): Cc1ccc(OCC(=O)N/N=C\c2c(C)[nH]n(-c3ccccc3)c2=O)c([N+](=O)[O-])c1
InChIKey: VMZDEGFBMCPLEU-NHDPSOOVSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 409.4, ALogP 2.22, HBA 7, HBD 2, PSA 131.62, QED 0.35
Compound (SMILES): Cc1cccc(-n2[nH]c(C)c(/C=N/c3ccc4[nH]c(O)nc4c3)c2=O)c1
InChIKey: YKFLKXJXBLUMTF-KEBDBYFISA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 347.38, ALogP 3.11, HBA 5, HBD 3, PSA 99.06, QED 0.5
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/NC(=O)c1cccc(F)c1
InChIKey: ZSOBICZDUUBZED-RGVLZGJSSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.34, ALogP 2.38, HBA 4, HBD 2, PSA 79.25, QED 0.57
Compound (SMILES): COc1cc(SC#N)ccc1/N=C/c1c(C)[nH]n(-c2ccc(C)cc2C)c1=O
InChIKey: DGJGQOYXXUGICS-FOKLQQMPSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 392.48, ALogP 4.42, HBA 6, HBD 1, PSA 83.17, QED 0.4
Compound (SMILES): COc1cc(SC#N)ccc1/N=C/c1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O
InChIKey: IMVRHBDPYILKLS-LSHDLFTRSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 398.88, ALogP 4.46, HBA 6, HBD 1, PSA 83.17, QED 0.39
Compound (SMILES): Cc1ccc(-n2[nH]c(C)c(/C=N/c3ccc4[nH]c(O)nc4c3)c2=O)cc1C
InChIKey: DKFACVHVJYFJLK-UFFVCSGVSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 361.41, ALogP 3.42, HBA 5, HBD 3, PSA 99.06, QED 0.49
Compound (SMILES): Cc1ccc(/N=C/c2c(C)[nH]n(-c3nc4ccccc4[nH]3)c2=O)cc1
InChIKey: ROYLBVSOEBTEIM-RGVLZGJSSA-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 331.38, ALogP 3.41, HBA 4, HBD 2, PSA 78.83, QED 0.56
Compound (SMILES): Cc1[nH]n(-c2cccc3ccccc23)c(=O)c1/C=N/NC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: LGTJLDGTBSGKRE-YDZHTSKRSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 415.41, ALogP 3.3, HBA 6, HBD 2, PSA 122.39, QED 0.29
Compound (SMILES): O=c1c(/C=N/OCc2ccc(Cl)cc2Cl)c[nH]n1-c1cccc(Cl)n1
InChIKey: HFFFDZAIXDZDBP-ODCIPOBUSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 397.65, ALogP 4.07, HBA 5, HBD 1, PSA 72.27, QED 0.4
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/O
InChIKey: AGRBCHZPAAORSC-KPKJPENVSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia: Giardia lamblia growth inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 217.23, ALogP 1.28, HBA 4, HBD 2, PSA 70.38, QED 0.45
Compound (SMILES): COc1cc(SC#N)ccc1/N=C/c1c(C)[nH]n(-c2ccc(C)cc2)c1=O
InChIKey: UMCJZLUBGYOXLU-SSDVNMTOSA-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 378.46, ALogP 4.11, HBA 6, HBD 1, PSA 83.17, QED 0.41
Compound (SMILES): Cc1[nH]n(-c2ccc(Br)cc2)c(=O)c1/C=N/NC(=O)c1ccccc1
InChIKey: HPMKRENBRGUSGQ-RGVLZGJSSA-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 399.25, ALogP 3, HBA 4, HBD 2, PSA 79.25, QED 0.52
Compound (SMILES): COc1ccc(-c2[nH]n(-c3ccc([N+](=O)[O-])cc3)c(=O)c2/C=N/Cc2ccccc2)cc1
InChIKey: UMSJHIYKONYNAS-PCLIKHOPSA-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 428.45, ALogP 4.37, HBA 6, HBD 1, PSA 102.52, QED 0.27
Compound (SMILES): C/C(=N\CCCn1ccnc1)c1c(-c2ccccc2)[nH]n(-c2nc3ccccc3s2)c1=O
InChIKey: UWUCPBNIWKZPBG-YZSQISJMSA-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 442.55, ALogP 4.54, HBA 7, HBD 1, PSA 80.86, QED 0.3
Compound (SMILES): Cc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1/C=N/CCN1CCN(C(=O)C(C)C)CC1
InChIKey: TYRDPCSFZWEJDY-HYARGMPZSA-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 428.49, ALogP 1.6, HBA 7, HBD 1, PSA 116.84, QED 0.41
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/Nc1nncc(-c2ccccc2)n1
InChIKey: OWKKQXYVVKQSHP-CIAFOILYSA-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 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 371.4, ALogP 2.77, HBA 7, HBD 2, PSA 100.85, QED 0.41
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N\NC(=O)C1COc2ccccc2O1
InChIKey: LKOXGENSQWFWJU-NHDPSOOVSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 378.39, ALogP 1.76, HBA 6, HBD 2, PSA 97.71, QED 0.53
Compound (SMILES): CCOc1ccc(/N=C/c2c(C)[nH]n(-c3nc4ccccc4[nH]3)c2=O)cc1
InChIKey: OQQNQLIWFHYEPM-CIAFOILYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 361.41, ALogP 3.5, HBA 5, HBD 2, PSA 88.06, QED 0.53
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(/N=C/c3c(C)[nH]n(-c4cccc(Cl)c4)c3=O)cc2)s1
InChIKey: CBGIFYIBZVRNHM-FSJBWODESA-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 503.01, ALogP 4.09, HBA 8, HBD 2, PSA 122.1, QED 0.37
Compound (SMILES): C/C(=N\C1CCCC1)c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O
InChIKey: USDVXIYQQBUUOD-YBFXNURJSA-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 340.45, ALogP 3.84, HBA 5, HBD 1, PSA 63.04, QED 0.74
Compound (SMILES): Cc1ccc(-n2[nH]c(C)c(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2=O)cc1C
InChIKey: NEDOWIUCPHXIER-KEBDBYFISA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 410.39, ALogP 3.35, HBA 8, HBD 2, PSA 148.46, QED 0.36
Compound (SMILES): Cc1ccc(-n2[nH]c(C)c(/C=N/N3C(=O)c4cccc5cccc(c45)C3=O)c2=O)cc1
InChIKey: WOPMMEIHKMAGPH-DHRITJCHSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID2284, AID2285, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID485352, AID488822, AID488842, AID488935]
Measurement: EC50 > 31500 nM (pChEMBL 4.501999855041504)
Descriptors: MW 410.43, ALogP 3.57, HBA 5, HBD 1, PSA 87.53, QED 0.41
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/NC(=O)c1ccccc1F
InChIKey: ANGPKHJAKPSOMV-RGVLZGJSSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 338.34, ALogP 2.38, HBA 4, HBD 2, PSA 79.25, QED 0.57
Compound (SMILES): COc1cc(SC#N)ccc1/N=C/c1c(C)[nH]n(-c2ccc(C)c(C)c2)c1=O
InChIKey: ZPOOQILWHVXHRV-FOKLQQMPSA-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 392.48, ALogP 4.42, HBA 6, HBD 1, PSA 83.17, QED 0.4
Compound (SMILES): C/C(=N/NC(=O)c1cccs1)c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O
InChIKey: KWJRQOKTUYTEGA-JMIUGGIZSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 397.49, ALogP 3.3, HBA 7, HBD 2, PSA 92.14, QED 0.41
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/NC(=O)C(C)C
InChIKey: ZXPUGLDUMUINPS-CXUHLZMHSA-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 286.34, ALogP 1.58, HBA 4, HBD 2, PSA 79.25, QED 0.66
Compound (SMILES): Cc1ccc2cccc(/N=C/c3c(C)[nH]n(-c4ccccc4)c3=O)c2n1
InChIKey: OKVVSJSJFPXEJA-LPYMAVHISA-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 342.4, ALogP 4.08, HBA 4, HBD 1, PSA 63.04, QED 0.57
Compound (SMILES): Cc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1/C=N/CCN1CCN(C(=O)c2ccc(F)cc2)CC1
InChIKey: KZIZMODHIILEFL-WGOQTCKBSA-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 480.5, ALogP 2.4, HBA 7, HBD 1, PSA 116.84, QED 0.32
Compound (SMILES): Cc1c(Cc2c(=O)[nH]n3c(=O)cc(C4CCOCC4)[nH]c23)cccc1C(F)(F)F
InChIKey: QTRZEWRZXOSHOE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 407.39, ALogP 3.13, HBA 4, HBD 2, PSA 79.36, QED 0.7
Compound (SMILES): Cc1[nH]n(C(N)=S)c(=O)c1/N=N/c1cccc(Cl)c1
InChIKey: OSJDAPBFVFNIFI-CCEZHUSRSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 295.75, ALogP 2.65, HBA 5, HBD 2, PSA 88.53, QED 0.66
Compound (SMILES): Cc1c(/N=N/c2c(-c3ccc([N+](=O)[O-])cc3)[nH]n(C(N)=S)c2=O)cccc1[N+](=O)[O-]
InChIKey: YPDHNWZMJLSASJ-FMQUCBEESA-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 427.4, ALogP 3.48, HBA 9, HBD 2, PSA 174.81, QED 0.27
Compound (SMILES): Cc1[nH]n(C(N)=S)c(=O)c1/N=N/c1ccc(Cl)cc1Cl
InChIKey: QXURMSDLFLMXBT-FOCLMDBBSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 330.2, ALogP 3.3, HBA 5, HBD 2, PSA 88.53, QED 0.65
Compound (SMILES): Cc1cccc(/N=N/c2c(C)[nH]n(C(N)=S)c2=O)c1C
InChIKey: XVDUMGUVHWCGGZ-FOCLMDBBSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 289.36, ALogP 2.61, HBA 5, HBD 2, PSA 88.53, QED 0.66
Compound (SMILES): CC(=O)Nc1ccc(/N=N/c2c(C)[nH]n(C(N)=S)c2=O)cc1
InChIKey: GURGQBQXFIGFML-WUKNDPDISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 318.36, ALogP 1.95, HBA 6, HBD 3, PSA 117.63, QED 0.59
Compound (SMILES): Cc1[nH]n(C(N)=S)c(=O)c1/N=N/c1ccc([N+](=O)[O-])cc1Cl
InChIKey: YTANWPOSHNOSGU-CCEZHUSRSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 340.75, ALogP 2.55, HBA 7, HBD 2, PSA 131.67, QED 0.38
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(/N=N/c2c(C)[nH]n(C(N)=S)c2=O)cc1
InChIKey: YAGSXACUZBIQGP-ISLYRVAYSA-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 396.5, ALogP 2.02, HBA 7, HBD 2, PSA 125.91, QED 0.57
Compound (SMILES): Cc1[nH]n(C(N)=S)c(=O)c1/N=N/c1ccccc1C(F)(F)F
InChIKey: QHJICCNZXUBFMC-ISLYRVAYSA-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 329.31, ALogP 3.01, HBA 5, HBD 2, PSA 88.53, QED 0.66
Compound (SMILES): Cc1ccccc1/N=N/c1c(C)[nH]n(C(N)=S)c1=O
InChIKey: YEZMGZURKWDRIV-CCEZHUSRSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 275.34, ALogP 2.3, HBA 5, HBD 2, PSA 88.53, QED 0.65
Compound (SMILES): Cc1[nH]n(C(N)=S)c(=O)c1/N=N/c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: HJXHIVMJEZKFMO-ISLYRVAYSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 394.48, ALogP 1.78, HBA 7, HBD 2, PSA 125.91, QED 0.6
Compound (SMILES): Cc1ccc(/N=N/c2c(C)[nH]n(C(N)=S)c2=O)cc1C
InChIKey: RHBXXKXINVFILS-FOCLMDBBSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 289.36, ALogP 2.61, HBA 5, HBD 2, PSA 88.53, QED 0.66
Compound (SMILES): Cc1ccc(/N=N/c2c(C)[nH]n(C(N)=S)c2=O)cc1
InChIKey: FVSXAAIFPCFSGC-CCEZHUSRSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 275.34, ALogP 2.3, HBA 5, HBD 2, PSA 88.53, QED 0.65
Compound (SMILES): Cc1[nH]n(C(N)=S)c(=O)c1/N=N/c1ccc(Br)cc1
InChIKey: KMUKJMGGGCHKSR-CCEZHUSRSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 340.21, ALogP 2.75, HBA 5, HBD 2, PSA 88.53, QED 0.65
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1/N=N/c1c(-c2ccc([N+](=O)[O-])cc2)[nH]n(C(N)=S)c1=O
InChIKey: XXEYUOXFLCJITB-FMQUCBEESA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 427.4, ALogP 3.48, HBA 9, HBD 2, PSA 174.81, QED 0.27
Compound (SMILES): CC(=O)N(C)c1ccc(/N=N/c2c(C)[nH]n(C(N)=S)c2=O)cc1
InChIKey: DQHIXMIUPXATSX-WUKNDPDISA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 332.39, ALogP 1.97, HBA 6, HBD 2, PSA 108.84, QED 0.66
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1/N=N/c1c(C)[nH]n(C(N)=S)c1=O
InChIKey: KBUDHIFJPBZMIW-CCEZHUSRSA-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 320.33, ALogP 2.21, HBA 7, HBD 2, PSA 131.67, QED 0.39
Compound (SMILES): Cc1[nH]n(C(N)=S)c(=O)c1/N=N/c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIKey: ATZWHNZFEADWAG-FMQUCBEESA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 422.54, ALogP 2.56, HBA 7, HBD 2, PSA 125.91, QED 0.58
Compound (SMILES): Cc1[nH]n(C(N)=S)c(=O)c1/N=N/c1ccc2ccccc2c1
InChIKey: HSKDLXQAHVYSFB-ISLYRVAYSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 311.37, ALogP 3.15, HBA 5, HBD 2, PSA 88.53, QED 0.56
Compound (SMILES): Cc1[nH]n(C(N)=S)c(=O)c1/N=N/c1cc(-c2ccc(Br)cc2)[nH]n1
InChIKey: KBMCQMGJQGUZHR-FMQUCBEESA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 406.27, ALogP 3.14, HBA 6, HBD 3, PSA 117.21, QED 0.46
Compound (SMILES): CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(OC)c(Cl)c2)CC1
InChIKey: DHZPVOBOBOZKRK-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Turbidometric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_DryPowder_Activity_Set2.   (Class of assay: confirmatory) 
Measurement: AC50  30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.96, ALogP 4.96, HBA 5, HBD 0, PSA 48, QED 0.52
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(NC(=O)c3ccccc3C)c2)c1
InChIKey: GNWIURCZAGWVRL-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: PubChem BioAssay. SAR analysis for compounds that inhibit the two-pore domain potassium channel TASK1- Selectivity assay against TASK3 (KCNK9): FluxOR Assay CRC.   (Class of assay: confirmatory) 
Measurement: IC50  940 nM (pChEMBL 6.0269999504089355)
Descriptors: MW 344.41, ALogP 4.81, HBA 2, HBD 2, PSA 58.2, QED 0.71
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)c1
InChIKey: CPVWLQBQDHUDMB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: PubChem BioAssay. SAR Analysis for the identification of selective inhibitors of the two-pore domain potassium channel TASK1 in hERG expressing cells: FluxOR Assay CRC.   (Class of assay: confirmatory) 
Measurement: IC50  32790 nM (pChEMBL 4.484000205993652)
Descriptors: MW 386.5, ALogP 5.8, HBA 2, HBD 2, PSA 58.2, QED 0.6
Compound (SMILES): O=C(Nc1ncc(-c2cc(C(F)F)nn2-c2c(Cl)cccc2Cl)s1)C1CC1
InChIKey: YBGGBHCJSAEIAS-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of PAK mediated recombinant LIMK2 phosphorylation (347 to 659 residues) (unknown origin) incubated for 45 mins followed by ATP addition measured after 180 mins by RapidFire Mass Spectrometry kinase assay
Measurement: IC50 = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 429.28, ALogP 5.59, HBA 5, HBD 1, PSA 59.81, QED 0.58
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)c1
InChIKey: GRCJLLALFPJSKP-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: PubChem BioAssay. SAR analysis for compounds that inhibit the two-pore domain potassium channel TASK1- Selectivity assay against TASK3 (KCNK9): FluxOR Assay CRC.   (Class of assay: confirmatory) 
Measurement: IC50  230 nM (pChEMBL 6.638000011444092)
Descriptors: MW 336.42, ALogP 4.56, HBA 3, HBD 2, PSA 58.2, QED 0.73
Compound (SMILES): C[C@@H](Oc1ccc(CNC(=O)c2cccnc2Oc2ccc3c(c2)OCO3)c(F)c1)C(=O)O
InChIKey: CNIGFESSDPOCKS-CYBMUJFWSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 454.41, ALogP 3.52, HBA 7, HBD 2, PSA 116.21, QED 0.53
Compound (SMILES): CCn1nc(C)c(CNC(=O)c2ccc(OC)c(OC3CCN(C(C)C)CC3)c2)c1C
InChIKey: KLEAARUETMFQIW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 428.58, ALogP 3.71, HBA 6, HBD 1, PSA 68.62, QED 0.69
Compound (SMILES): C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(OCCO)c(OCCO)c4)oc4cc(OCCO)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: IYVFNTXFRYQLRP-VVSTWUKXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 742.68, ALogP -2.69, HBA 19, HBD 10, PSA 297.12, QED 0.08
Compound (SMILES): CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C
InChIKey: ZEMIJUDPLILVNQ-ZXFNITATSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 463.56, ALogP 1.32, HBA 8, HBD 2, PSA 128.03, QED 0.37
Compound (SMILES): COc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccccc2OC)c1
InChIKey: ZAOJSRORLWWOMF-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition of TASK-1 (unknown origin) expressed in CHO cells by QPatch assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 376.41, ALogP 4.21, HBA 4, HBD 2, PSA 76.66, QED 0.68
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2ccccn2)c1)c1ccccc1
InChIKey: LDDNJFAJKYZQHK-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: PubChem BioAssay. SAR analysis for compounds that inhibit the two-pore domain potassium channel TASK1- Selectivity assay against TASK3 (KCNK9): FluxOR Assay CRC.   (Class of assay: confirmatory) 
Measurement: IC50  5370 nM (pChEMBL 5.269999980926514)
Descriptors: MW 317.35, ALogP 3.59, HBA 3, HBD 2, PSA 71.09, QED 0.77
Compound (SMILES): Cc1cnc(-c2ccccc2C(C)C)nc1NCc1ccc(-n2ccnn2)cc1
InChIKey: VUIRVWPJNKZOSS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of USP1/UAF1 complex (unknown origin) assessed as reduction in K63-linked diUb cleavage by gel electrophoresis based orthogonal diUb cleavage assay
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 384.49, ALogP 4.77, HBA 6, HBD 1, PSA 68.52, QED 0.52
Compound (SMILES): CCOc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccccc2C(F)(F)F)c1
InChIKey: LMPGHYHPVDOEQI-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: Inhibition of TASK-3 (unknown origin) expressed in CHO cells by thallium flux assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 428.41, ALogP 5.61, HBA 3, HBD 2, PSA 67.43, QED 0.54
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(NC(=O)c3cccc(F)c3)c2)c1
InChIKey: TVJKLRGWWVXFLQ-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: PubChem BioAssay. SAR analysis for compounds that inhibit the two-pore domain potassium channel TASK1- Selectivity assay against TASK3 (KCNK9): FluxOR Assay CRC.   (Class of assay: confirmatory) 
Measurement: IC50  600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 348.38, ALogP 4.64, HBA 2, HBD 2, PSA 58.2, QED 0.72
Compound (SMILES): COC(=O)c1cc(Br)cnc1N1CCC(NC2CCCCCC2)CC1
InChIKey: WBAILAAMWHNMAW-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PubChem BioAssay. Late-stage results from the probe development effort to identify antagonists of OPRK1: fluorescence-based cell-based dose response OPRD1 counterscreen.   (Class of assay: confirmatory) 
Measurement: IC50  12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 410.36, ALogP 3.91, HBA 5, HBD 1, PSA 54.46, QED 0.6
Compound (SMILES): Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n(C)c1=O
InChIKey: RWEVIPRMPFNTLO-UHFFFAOYSA-N
Target: Acyl-CoA dehydrogenase family member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q709F0
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.23, ALogP 1.83, HBA 6, HBD 3, PSA 92.59, QED 0.35
Compound (SMILES): C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: XYFPWWZEPKGCCK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Lanthscreen Eu Kinase Binding Assay : Lanthscreen Eu Kinase Binding assay for BMX is performed as described above for BTK except that 1 nM human recombinant full length TEC (His-tagged) kinase and 1 nM Alexa Fluor647-labeled Kinase Tracer #178 were used instead.Representative compounds of the present invention are assessed for inhibition of BTK, BMX, and TXK measuring phosphorylation of a substrate (Z′-LYTE assay, Life Technologies) and TEC measuring displacement of a tracer (Lanthscreen® Eu Kinase Binding assay, Life Technologies).
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 440.51, ALogP 4.22, HBA 7, HBD 1, PSA 99.16, QED 0.47
Compound (SMILES): CC(C)Oc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccccc2OC(F)(F)F)c1
InChIKey: OGUJLTSCHPIURC-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: PubChem BioAssay. SAR analysis for compounds that inhibit the two-pore domain potassium channel TASK1- Selectivity assay against TASK3 (KCNK9): FluxOR Assay CRC.   (Class of assay: confirmatory) 
Measurement: IC50  70 nM (pChEMBL 7.15500020980835)
Descriptors: MW 458.44, ALogP 5.88, HBA 4, HBD 2, PSA 76.66, QED 0.46
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)/N=C2\C=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc32)cc1
InChIKey: PHBQIHQMSMVNCI-SLEBQGDGSA-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 = 4677 nM (pChEMBL 5.329999923706055)
Descriptors: MW 508.62, ALogP 4.22, HBA 5, HBD 1, PSA 109.74, QED 0.55
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(NC(=O)c3ccccc3OC(F)(F)F)c2)c1
InChIKey: PKFCOUBPBLEJMZ-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: Inhibition of TASK-3 (unknown origin) expressed in CHO cells by thallium flux assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 414.38, ALogP 5.4, HBA 3, HBD 2, PSA 67.43, QED 0.59
Compound (SMILES): Oc1ccc(CCNc2c3c(nc4ccccc24)CCCC3)cc1O
InChIKey: OFLOLCWSTYMAGI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE assessed as dissociation constant for enzyme-substrate-inhibitor complex using butyrylthiocholine iodide as substrate measured for 125 secs by Ellman's method
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 334.42, ALogP 4.18, HBA 4, HBD 3, PSA 65.38, QED 0.63
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(NC(=O)c3ccco3)c2)c1
InChIKey: YWKNNNXOUBDFSM-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: PubChem BioAssay. SAR analysis for compounds that inhibit the two-pore domain potassium channel TASK1- Selectivity assay against TASK3 (KCNK9): FluxOR Assay CRC.   (Class of assay: confirmatory) 
Measurement: IC50  1670 nM (pChEMBL 5.7769999504089355)
Descriptors: MW 320.35, ALogP 4.09, HBA 3, HBD 2, PSA 71.34, QED 0.76
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2ccccc2Cl)c1)c1ccccc1
InChIKey: LTRMIKXEDSCQIZ-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: Inhibition of TASK-3 (unknown origin) expressed in CHO cells by thallium flux assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 350.81, ALogP 4.84, HBA 2, HBD 2, PSA 58.2, QED 0.71
Compound (SMILES): COc1ccc2[nH]c3c(=O)n(CCCCC(=O)NCCN4CCCC4)c(=S)[nH]c3c2c1
InChIKey: ABRYDOSFOASSTA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 443.57, ALogP 2.93, HBA 6, HBD 3, PSA 95.15, QED 0.35
Compound (SMILES): CN(C)CCc1c[nH]c2ccccc12.O=C(O)/C=C/C(=O)O
InChIKey: OHMVTPSXVQQKPA-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H] LSD from human recombinant 5-HT2B receptor expressed in CHO-K1 cells incubated for 60 mins by spectrophotometric analysis
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 188.27, ALogP 2.27, HBA 1, HBD 1, PSA 19.03, QED 0.78
Compound (SMILES): CC(=O)OC(C)OC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1
InChIKey: ALIVXCSEERJYHU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 330.36, ALogP 4.05, HBA 4, HBD 0, PSA 52.6, QED 0.61
Compound (SMILES): CNC(=C[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1
InChIKey: SGXXNSQHWDMGGP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.47, ALogP 1.32, HBA 8, HBD 2, PSA 83.33, QED 0.38
Compound (SMILES): COc1ccc(-c2cc(=O)n(-c3ccc([N+](=O)[O-])cc3)[nH]2)cc1
InChIKey: JOVRGUDJBLTHAM-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 311.3, ALogP 2.75, HBA 5, HBD 1, PSA 90.16, QED 0.59
Compound (SMILES): CCOC(=O)c1ccc(-n2[nH]c(-c3ccccc3)cc2=O)cc1
InChIKey: NCYMTOGLPPVPKI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 308.34, ALogP 3.01, HBA 4, HBD 1, PSA 64.09, QED 0.75
Compound (SMILES): COc1ccc(C(C[N+](=O)[O-])c2c(C)[nH]n(-c3ccccc3)c2=O)cc1
InChIKey: HIJKYNRPWPXDBH-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 353.38, ALogP 2.89, HBA 5, HBD 1, PSA 90.16, QED 0.54
Compound (SMILES): Cc1cc(=O)n(C2CCS(=O)(=O)C2)[nH]1
InChIKey: YVWSZKXPYSXLLJ-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 216.26, ALogP -0.16, HBA 4, HBD 1, PSA 71.93, QED 0.71
Compound (SMILES): O=c1c2c(O)cc(CSc3nnnn3-c3ccccc3)nc2[nH]n1-c1ccccc1
InChIKey: AGKYOODUQOEVHZ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 417.45, ALogP 2.69, HBA 9, HBD 2, PSA 114.51, QED 0.42
Compound (SMILES): O=c1c2c(O)cc(CSc3ccc(Cl)cc3)nc2[nH]n1-c1ccccc1
InChIKey: UDYYPRWBKNVMLH-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for inhibitors of the Hepatitis C Virus non-structural protein 3 helicase (NS3). (Class of assay: confirmatory) [Related pubchem assays: 1830 (Summary AID.), 1800 (Primary screen (NS3 inhibitors).), 1943 (Confirmation screen (NS3 inhibitors).)]
Measurement: IC50 = 5224 nM (pChEMBL 5.28000020980835)
Descriptors: MW 383.86, ALogP 4.37, HBA 5, HBD 2, PSA 70.91, QED 0.51
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1C(C[N+](=O)[O-])c1ccc(Cl)cc1
InChIKey: RECNITXDQPJVBJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 357.8, ALogP 3.54, HBA 4, HBD 1, PSA 80.93, QED 0.56
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1C(C[N+](=O)[O-])c1ccc(F)cc1
InChIKey: ZTFMVIJOPZLWHX-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 341.34, ALogP 3.02, HBA 4, HBD 1, PSA 80.93, QED 0.57
Compound (SMILES): CCc1c(C)[nH]n(-c2nc(-c3ccccc3)cs2)c1=O
InChIKey: PXKLQJSEYICHEO-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 285.37, ALogP 3.16, HBA 4, HBD 1, PSA 50.68, QED 0.8
Compound (SMILES): Cc1nn(-c2ccc(Cl)cc2)c(O)c1C(c1cccc(O)c1)c1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O
InChIKey: TWZRVXDHQOQAQT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 521.4, ALogP 5.87, HBA 6, HBD 3, PSA 96.07, QED 0.27
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: MPXCHLFLMXPWPW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 427.49, ALogP 2.91, HBA 7, HBD 1, PSA 109.12, QED 0.63