lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCCc1csc(-c2cccc(F)c2)n1)c1ccc(Br)o1
InChIKey: DRDGAKFCORUZED-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 395.25, ALogP 4.28, HBA 4, HBD 1, PSA 55.13, QED 0.7
Compound (SMILES): Cc1ccc(NC(=O)CSc2nccn2Cc2ccc3c(c2)OCO3)c(C)c1
InChIKey: JBEJZQSCCGTHOW-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 395.48, ALogP 4.01, HBA 6, HBD 1, PSA 65.38, QED 0.64
Compound (SMILES): CCCCCSc1nncc(O)n1
InChIKey: XLCUECVXYSQBHK-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 199.28, ALogP 1.86, HBA 5, HBD 1, PSA 58.9, QED 0.58
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3n(c(=O)c2C#N)CCS3)cc1
InChIKey: MQEPVWKVIBIVDU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 311.41, ALogP 3.19, HBA 5, HBD 0, PSA 58.68, QED 0.76
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)Nc3cccc(O)c3)n2)cc1OC
InChIKey: FECLPXHPCIECQQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 525.51, ALogP 4.08, HBA 8, HBD 2, PSA 127.71, QED 0.4
Compound (SMILES): COc1ccc2nc(C)c3c(c2c1)OC(C)C3
InChIKey: IGBLKXMOCQGDCA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 229.28, ALogP 2.88, HBA 3, HBD 0, PSA 31.35, QED 0.75
Compound (SMILES): CC(C)Oc1ccccc1C1CC(=O)Nc2cc3c(cc21)OCCO3
InChIKey: PERBKCBUHQDFKG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.39, ALogP 3.72, HBA 4, HBD 1, PSA 56.79, QED 0.93
Compound (SMILES): O=C1C(Cl)=C(N2CCOCC2)C(=O)N1c1cc(Cl)cc(Cl)c1
InChIKey: MMOSWUMIFFIKKL-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.61, ALogP 2.65, HBA 4, HBD 0, PSA 49.85, QED 0.76
Compound (SMILES): CCOc1ccccc1C(=O)NCC(=O)OCCOc1cccc(Cl)c1
InChIKey: WROGNUJIQOYFEY-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 377.82, ALogP 3.09, HBA 5, HBD 1, PSA 73.86, QED 0.54
Compound (SMILES): O=C(c1ccc(Cn2c(=S)[nH]c3cc4c(cc3c2=O)OCO4)cc1)N1CCN(c2ccccc2)CC1
InChIKey: IHCCCMNEDYKTIF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 500.58, ALogP 3.8, HBA 7, HBD 1, PSA 79.8, QED 0.43
Compound (SMILES): COc1ccc2nc(NC(=O)CS(=O)(=O)Cc3ccccc3)sc2c1
InChIKey: CUQTWNSGLGXHAN-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 376.46, ALogP 2.86, HBA 6, HBD 1, PSA 85.36, QED 0.71
Compound (SMILES): CS(=O)(=O)c1nc(-c2ccc(Br)cc2)cc(-c2ccccc2)c1C#N
InChIKey: QXUGQXHZIXSGKU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 413.3, ALogP 4.45, HBA 4, HBD 0, PSA 70.82, QED 0.64
Compound (SMILES): COc1ccccc1NC(=O)CSc1ncc2c(n1)-c1ccccc1N(Cc1ccccc1C)S2(=O)=O
InChIKey: RCBKRHXGAVOCRX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 532.65, ALogP 4.9, HBA 7, HBD 1, PSA 101.49, QED 0.27
Compound (SMILES): Cc1nc(N2CCC(C)CC2)c2c(C)c(C(=O)Nc3cc(F)ccc3C)sc2n1
InChIKey: MRWFWRKWPIFMJW-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 412.53, ALogP 5.24, HBA 5, HBD 1, PSA 58.12, QED 0.64
Compound (SMILES): O=C(C[n+]1ccc2ccccc2c1)c1ccc2ccc3ccccc3c2c1
InChIKey: PEORSWMJIRSOSN-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 348.43, ALogP 5.32, HBA 1, HBD 0, PSA 20.95, QED 0.25
Compound (SMILES): N#Cc1nc(N2CCCC2)nc(N2CCCC2)n1
InChIKey: ZWWZJOQFJBLWJM-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay. (Class of assay: confirmatory) [Related pubchem assays: 1476 (Cruzain without detergent), 1478 (Cruzain with detergent)]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 244.3, ALogP 0.94, HBA 6, HBD 0, PSA 68.94, QED 0.77
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)NNC(=S)NC(=O)c1ccc(F)cc1
InChIKey: JMAORDZXAYVRGJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 398.42, ALogP 2.74, HBA 5, HBD 3, PSA 96.26, QED 0.46
Compound (SMILES): O=C1O[C@@H]([C@@H](O)CO)[C@@H](O)[C@H]1O
InChIKey: SXZYCXMUPBBULW-KLVWXMOXSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 178.14, ALogP -3.01, HBA 6, HBD 4, PSA 107.22, QED 0.34
Compound (SMILES): COc1ccc(Nc2cc(C(=O)NCCc3ccc(C)cc3)c3ccccc3n2)c(OC)c1
InChIKey: BVEYEUKTNGSKKF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 441.53, ALogP 5.28, HBA 5, HBD 2, PSA 72.48, QED 0.39
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1cccs1
InChIKey: RPDSMZSHZPMPDV-VMPITWQZSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 259.29, ALogP 3.55, HBA 4, HBD 0, PSA 60.21, QED 0.36
Compound (SMILES): COC(=O)[C@@H]1CC[C@H](C)[C@@H](c2ccc(C)cc2)N1C(=O)c1ccc(/C=N\O[C@@H](C)c2cn([C@H]3COC[C@H]3O)nn2)cc1
InChIKey: ZFKAAIOLLAYGOI-JEWMNLTOSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 575.67, ALogP 3.79, HBA 10, HBD 1, PSA 128.37, QED 0.24
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccncc2)cc1OC
InChIKey: OHQBPOCBXDNIDY-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.33, ALogP 1.9, HBA 5, HBD 1, PSA 77.52, QED 0.91
Compound (SMILES): Cc1ccc(C(=O)Nc2nnc(C3=COCCO3)o2)cc1C
InChIKey: JVLBJDLWFHAZCE-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 301.3, ALogP 2.28, HBA 6, HBD 1, PSA 86.48, QED 0.94
Compound (SMILES): CCCSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3C)cc2)n1
InChIKey: PXKOOSYFKKWJMG-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 469.03, ALogP 4.45, HBA 6, HBD 1, PSA 92.26, QED 0.48
Compound (SMILES): Cc1cccc(Oc2nc(-c3ccccn3)nc3ccccc23)c1
InChIKey: NNBPTCAWASUKMR-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 313.36, ALogP 4.79, HBA 4, HBD 0, PSA 47.9, QED 0.55
Compound (SMILES): CC(C)CN=C(S)N1CCC(c2nc(-c3ccc(F)cc3)no2)CC1
InChIKey: KHCVKPRCUSHSPJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 362.47, ALogP 4, HBA 4, HBD 1, PSA 54.52, QED 0.51
Compound (SMILES): CCOCc1nc(S)nc(O)c1Cc1ccc(OCC)cc1
InChIKey: HACTVRHKUBAEGM-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 320.41, ALogP 3, HBA 6, HBD 2, PSA 64.47, QED 0.61
Compound (SMILES): COc1ccc(-c2nc(CSCC(=O)N3CCN(c4ccccc4F)CC3)c(C)o2)cc1
InChIKey: NMECDXPYSFWJGK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 455.56, ALogP 4.38, HBA 6, HBD 0, PSA 58.81, QED 0.53
Compound (SMILES): Cc1c(C(=O)NC(=S)Nc2ccc3c4c(cccc24)CC3)cccc1[N+](=O)[O-]
InChIKey: HVTOXSMIICIAPI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 391.45, ALogP 4.28, HBA 4, HBD 2, PSA 84.27, QED 0.4
Compound (SMILES): COc1cc(OC)c2ccc(=O)oc2c1C(CCN1CCN(c2ccccc2)CC1)c1ccc2c(c1)OCO2
InChIKey: AIVOVETXHGMDLI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 528.61, ALogP 4.88, HBA 8, HBD 0, PSA 73.61, QED 0.3
Compound (SMILES): CC(CO)NC(=O)C1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.O=C(O)/C=C\C(=O)O
InChIKey: YREISLCRUMOYAY-BKQYHRSVSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 325.41, ALogP 1.53, HBA 3, HBD 3, PSA 68.36, QED 0.8
Compound (SMILES): COc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2O)cc1
InChIKey: DHYNLGYEHUSYKW-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 288.26, ALogP 2.56, HBA 5, HBD 2, PSA 101.7, QED 0.66
Compound (SMILES): CC1(C)Cc2c(sc(NC(=S)NC(=O)c3ccccc3)c2C(=O)O)CO1
InChIKey: ATSWBWHRHAQVFM-UHFFFAOYSA-N
Target: Ras-related protein Rab-7a (SINGLE PROTEIN), Homo sapiens
UniProt: P51149
Assay: Displacement of BODIPY-GTP from nucleotide binding site of wild-type GST-tagged Rab7 GTPase (unknown origin) expressed in Escherichia coli BL21(DE3) after 40 to 45 mins by FACScan flow cytometry
Measurement: EC50 = 22.67 nM (pChEMBL 7.639999866485596)
Descriptors: MW 390.49, ALogP 3.42, HBA 5, HBD 3, PSA 87.66, QED 0.7
Compound (SMILES): CCOc1ccc(-n2nc3ccc(NC(=O)CC)cc3n2)cc1
InChIKey: GKABIXVMNNDTRR-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 310.36, ALogP 3.17, HBA 5, HBD 1, PSA 69.04, QED 0.79
Compound (SMILES): O=C(CNCc1ccccc1Cl)Nc1ccc(C(=O)N2CCCCC2)cc1.O=C(O)C(=O)O
InChIKey: ZQFSQTZIDQUBHA-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 385.9, ALogP 3.69, HBA 3, HBD 2, PSA 61.44, QED 0.8
Compound (SMILES): COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)C2c2cccc(OC)c2OC)cc1C
InChIKey: BMWYNCOHPXWDCL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 464.47, ALogP 4.1, HBA 8, HBD 1, PSA 111.33, QED 0.52
Compound (SMILES): CCCCCCCCCCOC(=O)Cn1c(COc2ccc(OC)cc2)[n+](C)c2ccccc21.[Cl-]
InChIKey: IHYMQKVSZKORBM-UHFFFAOYSA-M
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 = 12526 nM (pChEMBL 4.900000095367432)
Descriptors: MW 467.63, ALogP 5.74, HBA 5, HBD 0, PSA 53.57, QED 0.16
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)CC(N(C)CCc3ccc(OC)c(OC)c3)C2=O)cc1
InChIKey: IRBACUXAMQGEEZ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 440.5, ALogP 2.69, HBA 7, HBD 0, PSA 85.38, QED 0.44
Compound (SMILES): CC(=O)c1cccc(NS(=O)(=O)c2cc(-c3cnc(C4CC4)o3)ccc2C)c1
InChIKey: LHGQYAXZVDHZTD-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 396.47, ALogP 4.53, HBA 5, HBD 1, PSA 89.27, QED 0.62
Compound (SMILES): COc1ccc(N2CSC3=C(C#N)C(c4cc(OC)ccc4OC)CC(=O)N3C2)c(OC)c1
InChIKey: YLLLUOOYAYWNBV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 467.55, ALogP 3.94, HBA 8, HBD 0, PSA 84.26, QED 0.63
Compound (SMILES): COc1cc2c(cc1OC)C(SC)=NC(C)(C)C2
InChIKey: RPSUUNBXYWODIB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 265.38, ALogP 3.15, HBA 4, HBD 0, PSA 30.82, QED 0.82
Compound (SMILES): O=C(CCc1ccccc1)Nc1ccc(F)cc1F
InChIKey: FLIMLUJSIMFQMX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 261.27, ALogP 3.54, HBA 1, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2ccc(NC(=O)CCS(=O)(=O)c3cccs3)cc2)cc1
InChIKey: HNBXZSDBKQIMJL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 456.55, ALogP 4.01, HBA 6, HBD 2, PSA 109.41, QED 0.5
Compound (SMILES): Cc1cccc2c(N=Nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[N+](=O)[O-])c(O)[nH]c12
InChIKey: CWZJULANKCPANY-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q2Q167
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high-throughput dose response assay to identify inhibitors of Hepatitis C Virus (HCV) core protein dimerization. (Class of assay: confirmatory) [Related pubchem assays: 2152 (Confirmation screen (HCV dimerization inhibitors).), 1899 (Primary screen (HCV dimerization inhibitors).), 1911 (Summary AID.)]
Measurement: IC50 > 49751 nM (pChEMBL 4.302999973297119)
Descriptors: MW 485.91, ALogP 5.96, HBA 7, HBD 3, PSA 150.05, QED 0.17
Compound (SMILES): Cc1cccnc1NC(=S)NC(=O)c1cccs1
InChIKey: NCBSEFLBPQTPAA-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 277.37, ALogP 2.58, HBA 4, HBD 2, PSA 54.02, QED 0.83
Compound (SMILES): O=c1c2c(nc3n1CCCCC3)sc1c(O)c(Br)ccc12
InChIKey: RQMWBTWRTLMLKX-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 365.25, ALogP 3.81, HBA 5, HBD 1, PSA 55.12, QED 0.66
Compound (SMILES): COc1ccc(-c2csc(/C(C#N)=C/Nc3cc4oc5ccccc5c4cc3OC)n2)cc1
InChIKey: GPFIESZXPSCVRZ-SAPNQHFASA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 453.52, ALogP 6.7, HBA 7, HBD 1, PSA 80.31, QED 0.29
Compound (SMILES): COC(=O)c1ccc2c(c1)c(I)c(-c1ccc(OC)cc1)n2C
InChIKey: BUGKKUNKFLKYDK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 421.23, ALogP 4.25, HBA 4, HBD 0, PSA 40.46, QED 0.47
Compound (SMILES): CCOCCCN(C(=O)Nc1ccc(CC)cc1)C1CCN(C(C)=O)CC1
InChIKey: ASIKEOQZWDPPKH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 375.51, ALogP 3.52, HBA 3, HBD 1, PSA 61.88, QED 0.71
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4cc(F)c(F)c(F)c4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: FQVQHYSODOMJRP-SBFZPILDSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 615.65, ALogP 5.22, HBA 5, HBD 0, PSA 71.85, QED 0.21
Compound (SMILES): Cc1ccc2cc(C#N)c(NCCNC(=O)C3CC3)nc2c1C
InChIKey: ADYKIWQYRJDHRU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 308.39, ALogP 2.66, HBA 4, HBD 2, PSA 77.81, QED 0.83
Compound (SMILES): C=CCSc1nc2ccccc2c(=O)n1Cc1ccco1
InChIKey: ZCDLHLFXGSSDLO-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 298.37, ALogP 3.32, HBA 5, HBD 0, PSA 48.03, QED 0.41
Compound (SMILES): CCc1ccc(CN(C)CCc2ccccn2)cc1
InChIKey: GJVIMCJDEOXJHI-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 254.38, ALogP 3.32, HBA 2, HBD 0, PSA 16.13, QED 0.79
Compound (SMILES): COc1ccc(-c2csc3nc(-c4ccccc4)oc(=O)c23)cc1OC
InChIKey: XPBQTPWLVPXDES-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 365.41, ALogP 4.6, HBA 6, HBD 0, PSA 61.56, QED 0.53
Compound (SMILES): Cl.O=C(CCN1CCN(CCO)CC1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21
InChIKey: WHZAJDSPQDCUBB-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 451.51, ALogP 3.83, HBA 5, HBD 1, PSA 47.02, QED 0.75
Compound (SMILES): CCOC(=O)c1c(CSCc2ccccc2)oc2ccc(O)c(CN(C)C)c12.Cl
InChIKey: VOBHSYWFXUQXBF-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 399.51, ALogP 4.81, HBA 6, HBD 1, PSA 62.91, QED 0.55
Compound (SMILES): COc1cc(OC)cc(C(=O)NC(=S)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c1
InChIKey: IPMHMZACBVMMRO-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 498.48, ALogP 3.47, HBA 7, HBD 1, PSA 97.18, QED 0.38
Compound (SMILES): CN(C)Cc1cc(C(C)(C)C)cc(CN(C)C)c1O
InChIKey: HFYDSFHQXIJOCT-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 264.41, ALogP 2.81, HBA 3, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): O=C1C(=O)N(CCCc2ccccc2)c2ccccc21
InChIKey: YDZPVQACTLRICO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, dimeric NADP-preferring (SINGLE PROTEIN), Homo sapiens
UniProt: P30838
Assay: Inhibition of full length human ALDH3A1 expressed in Escherichia coli BL21 (DE3) using benzaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presence of NADP+
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 265.31, ALogP 2.85, HBA 2, HBD 0, PSA 37.38, QED 0.8
Compound (SMILES): Nc1ccc(Sc2nnnn2-c2ccccc2)c(Cl)c1
InChIKey: QIDYBKWSOQQCTQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 303.78, ALogP 3.05, HBA 6, HBD 1, PSA 69.62, QED 0.75
Compound (SMILES): CCN(CC)c1nc(Nc2ccc(Cl)cc2)nc(OCC#N)n1
InChIKey: VOAUQLPXJRAWTL-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 332.8, ALogP 3.02, HBA 7, HBD 1, PSA 86.96, QED 0.83
Compound (SMILES): Cc1cccc(C)c1NC(=O)C1NC(=O)CC1c1ccccc1
InChIKey: VDELVQOVXHYZNZ-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 308.38, ALogP 2.91, HBA 2, HBD 2, PSA 58.2, QED 0.92
Compound (SMILES): CCOC(=O)c1c(NC(=O)COC(=O)CN2C(=O)C3CCCCC3C2=O)sc(C)c1C
InChIKey: DFODPKSEZVMJJY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 450.51, ALogP 2.2, HBA 8, HBD 1, PSA 119.08, QED 0.5
Compound (SMILES): O=C1CN(C(=O)c2ccc(Br)o2)C(c2ccccc2)c2cc(F)ccc2N1
InChIKey: SEHGOMQOMKWHNL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 429.25, ALogP 4.37, HBA 3, HBD 1, PSA 62.55, QED 0.66
Compound (SMILES): Cc1cccc(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1C
InChIKey: JZNSREIFBHFFAI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 460.55, ALogP 2.44, HBA 6, HBD 1, PSA 102.01, QED 0.61
Compound (SMILES): CC(C)(C)N1CC(c2nc3ccccc3n2Cc2ccc(Cl)cc2)CC1=O
InChIKey: KWECUZYQEFHBJX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.91, ALogP 4.85, HBA 3, HBD 0, PSA 38.13, QED 0.65
Compound (SMILES): Cc1ccc(SCC(=O)NCCCc2ccccc2)cc1
InChIKey: PXDAQXQEDOLEGV-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 299.44, ALogP 3.84, HBA 2, HBD 1, PSA 29.1, QED 0.62
Compound (SMILES): O=C(Nc1cccc2ccccc12)c1cn(-c2ccccc2)nc1-c1cccs1
InChIKey: FDEJFDPKJRAYOE-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 395.49, ALogP 6.01, HBA 4, HBD 1, PSA 46.92, QED 0.41
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1OC
InChIKey: AJOSLCKWHYXIGZ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 386.41, ALogP 2.97, HBA 6, HBD 1, PSA 97.18, QED 0.63
Compound (SMILES): Cc1sc2nc(CN3CCOCC3)nc(S)c2c1C
InChIKey: AWIUQIRPZYJWRB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 295.43, ALogP 2.43, HBA 6, HBD 1, PSA 38.25, QED 0.68
Compound (SMILES): COc1ccc(-c2nc3cnc(N4CCN(C)CC4)nc3n(Cc3cccc(OC)c3)c2=O)cc1
InChIKey: HRVYKDKLUAHLTF-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 472.55, ALogP 2.67, HBA 9, HBD 0, PSA 85.61, QED 0.42
Compound (SMILES): O=C1C(O)=C(O)C(=O)c2ccccc21
InChIKey: BVQUETZBXIMAFZ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response assay to identify inhibitors of human tyrosyl-DNA phosphodiesterase 2 (TDP2).   (Class of assay: confirmatory) 
Measurement: IC50 = 19314 nM (pChEMBL 4.710000038146973)
Descriptors: MW 190.15, ALogP 1.39, HBA 4, HBD 2, PSA 74.6, QED 0.65
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIKey: SMJUAJLIEWRRMJ-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 299.33, ALogP 3.11, HBA 4, HBD 1, PSA 56.79, QED 0.94
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc4[nH]cnc4c3)CC2)cc1
InChIKey: VPJKAVZRVCVOIS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 384.46, ALogP 2.02, HBA 4, HBD 1, PSA 86.37, QED 0.75
Compound (SMILES): S=C(Nc1cc(Cl)ccc1Oc1ccccc1)N1CCN(c2ccccn2)CC1
InChIKey: ZRPJIHBJJOQXBX-UHFFFAOYSA-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 > 71420 nM (pChEMBL 4.145999908447266)
Descriptors: MW 424.96, ALogP 5.05, HBA 4, HBD 1, PSA 40.63, QED 0.59
Compound (SMILES): CN(CC(=O)Nc1ccc(Cl)cc1)C1CCCCC1
InChIKey: KZPYNAAHAXETPZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 280.8, ALogP 3.54, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): CCc1cc(C(=O)OC)c(NC(=O)CCC(=O)O)s1
InChIKey: MNPQWLRJCBDAHT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 285.32, ALogP 1.9, HBA 5, HBD 2, PSA 92.7, QED 0.78
Compound (SMILES): CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@H](C)O2)[C@H](C)[C@H](O[C@@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@H](C)C(=O)[C@H](C)[C@H](O)[C@]1(C)O
InChIKey: ULGZDMOVFRHVEP-HCWBYVGKSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 733.94, ALogP 1.79, HBA 14, HBD 5, PSA 193.91, QED 0.24
Compound (SMILES): O=C(c1ccc2oc(CCCc3ccccc3)nc2c1)N1CCCCC1CO
InChIKey: JQCSQSNXHWKXFX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 378.47, ALogP 3.99, HBA 4, HBD 1, PSA 66.57, QED 0.7
Compound (SMILES): CC(CS(=O)(=O)c1ccc2c(c1)NC(=O)CS2)C(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: XCHAICDHTMMNAR-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Activators of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489031, AID492946]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 494.04, ALogP 3.14, HBA 6, HBD 1, PSA 86.79, QED 0.69
Compound (SMILES): Cn1c(N2CCN(C(c3ccccc3)c3ccccc3)CC2)nc2ccccc21
InChIKey: XRVYVLMFVYFIAP-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 382.51, ALogP 4.48, HBA 4, HBD 0, PSA 24.3, QED 0.52
Compound (SMILES): CSc1nc2[nH]c3c(c2c2ncnn12)CCCC3
InChIKey: PQULAJJCGUYCIM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 259.34, ALogP 2.21, HBA 5, HBD 1, PSA 58.87, QED 0.54
Compound (SMILES): O=C(CNC(=O)c1cccs1)OCc1c(F)cccc1Cl
InChIKey: AUMDSRHJLQNNTK-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 327.76, ALogP 3.01, HBA 4, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)cc1
InChIKey: ZUMDOGBUKHTCOC-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 379.37, ALogP 2.33, HBA 6, HBD 2, PSA 118.36, QED 0.63
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc2c(c1)OCO2
InChIKey: GVOPYDWCVPDXKU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A incubated for 15 mins by Amplex Red reagent and horseradish peroxidase based fluorescence microplate reader analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 310.14, ALogP 3.97, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): O=C(NC(=S)Nc1cc(Cl)ccc1N1CCOCC1)c1ccccc1[N+](=O)[O-]
InChIKey: MPJWXRZCQFUHKT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 420.88, ALogP 3.21, HBA 6, HBD 2, PSA 96.74, QED 0.44
Compound (SMILES): CCOc1ccc2nc(NS(C)(=O)=O)sc2c1
InChIKey: CGPKWZNFPHIUHF-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 272.35, ALogP 2.07, HBA 5, HBD 1, PSA 68.29, QED 0.92
Compound (SMILES): O=C(CC1Nc2ccccc2NC1=O)NCC1COc2ccccc2O1
InChIKey: PRINKDVMZBLMDE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 353.38, ALogP 1.77, HBA 5, HBD 3, PSA 88.69, QED 0.78
Compound (SMILES): Cc1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)n1N
InChIKey: OSTGWZQTYGWEKJ-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 362.48, ALogP 2.23, HBA 8, HBD 2, PSA 109.62, QED 0.49
Compound (SMILES): COc1ccc(NC(=O)c2ccc(NC(=O)CCS(=O)(=O)c3cccs3)cc2)cc1
InChIKey: AUJOMXQCULDSBG-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 444.53, ALogP 3.81, HBA 6, HBD 2, PSA 101.57, QED 0.55
Compound (SMILES): CCCOc1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2ccco2)cc1
InChIKey: BKGHYRKQWULHOV-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 421.45, ALogP 4.75, HBA 6, HBD 1, PSA 93.12, QED 0.53
Compound (SMILES): C#CCSc1nnc(-c2c[nH]c3ccccc23)n1C
InChIKey: SYDLTBSZMHJFJB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 268.35, ALogP 2.69, HBA 4, HBD 1, PSA 46.5, QED 0.59