lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc(C2[C@H]3CN(CC4CCCCC4)[C@H](c4ccccc4)C34CC2(c2ccccc2)C4)cc1
InChIKey: ARTFQYBWFCKHSN-SVUQCBNGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 447.67, ALogP 7.76, HBA 1, HBD 0, PSA 3.24, QED 0.39
Compound (SMILES): C[C@H](O/N=C1/[C@H]2O[C@@H]2[C@@H](O)[C@H]2[C@H]1CCn1c(=O)n(-c3ccccc3)c(=O)n12)c1cn([C@H](CO)Cc2ccccc2)nn1
InChIKey: CIWOCJROCUUWEP-MWBLWOFDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 573.61, ALogP 1.01, HBA 13, HBD 2, PSA 154.22, QED 0.23
Compound (SMILES): CCCCC1=CC2=C(c3ccco3)C(=O)C(C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1c1ccccc1
InChIKey: WQBQPOPGGOTFKA-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 523.59, ALogP 6.29, HBA 7, HBD 0, PSA 86.05, QED 0.25
Compound (SMILES): C=CCc1cccc(Cl)c1OCCCNC1CCCC1.O=C(O)C(=O)O
InChIKey: PDEXWAASRHRSSD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 293.84, ALogP 4.37, HBA 2, HBD 1, PSA 21.26, QED 0.57
Compound (SMILES): COC(=O)c1cc(N2CCNCC2)nc2ccccc12.Cl
InChIKey: DZWVTEROMDWISN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 271.32, ALogP 1.43, HBA 5, HBD 1, PSA 54.46, QED 0.84
Compound (SMILES): COc1ccc2nc(NC(=O)C34CC5CC(CC(NC(C)=O)(C5)C3)C4)sc2c1
InChIKey: DPMPSJGZRVBRDR-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 399.52, ALogP 3.72, HBA 5, HBD 2, PSA 80.32, QED 0.82
Compound (SMILES): COc1ccc(N2C(=O)CC(N3CCC(n4c(O)nc5ccccc54)CC3)C2=O)cc1
InChIKey: OHRJQYJNULEWCO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 420.47, ALogP 2.72, HBA 7, HBD 1, PSA 87.9, QED 0.65
Compound (SMILES): Nc1nc(N)c(S(=O)(=O)c2ccccc2)c(Nc2ccc(Br)cc2)n1
InChIKey: FLQKAPRXLFIVKU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 420.29, ALogP 2.98, HBA 7, HBD 3, PSA 123.99, QED 0.59
Compound (SMILES): Cc1ccc(OCCCCN2CCC(C)CC2)cc1.O=C(O)C(=O)O
InChIKey: SWYIVQFZSOGNDQ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 261.41, ALogP 3.89, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCc2ccccc2)cc1C
InChIKey: FCWGLYIXCMMSLJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 461.54, ALogP 0.83, HBA 6, HBD 2, PSA 114.04, QED 0.56
Compound (SMILES): O=C(O)/C=C/c1cccc(OCc2ccccc2)c1
InChIKey: OFMOWGZEBJKDCT-MDZDMXLPSA-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 254.28, ALogP 3.36, HBA 2, HBD 1, PSA 46.53, QED 0.83
Compound (SMILES): CCOC(=O)CSc1nnc2n(Cc3ccccc3)c(=O)c3c4c(sc3n12)CCC4
InChIKey: UWPJQVRTDRLBOQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 440.55, ALogP 3.3, HBA 9, HBD 0, PSA 78.49, QED 0.34
Compound (SMILES): Clc1nc2ncnc-2c[nH]1
InChIKey: JBMBVWROWJGFMG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 154.56, ALogP 0.96, HBA 3, HBD 1, PSA 54.46, QED 0.58
Compound (SMILES): Cc1c(NC(=O)C(C)OC(=O)c2cccs2)c(=O)n(-c2ccccc2)n1C
InChIKey: LDYXQIIUFMIVLT-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 385.45, ALogP 2.73, HBA 7, HBD 1, PSA 82.33, QED 0.68
Compound (SMILES): COc1ccc2c(c1OC)C(C1c3c(cc4c(c3OC)OCO4)CCN1C)OC2=O
InChIKey: IBCXQWACMNKPCL-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 413.43, ALogP 2.88, HBA 8, HBD 0, PSA 75.69, QED 0.71
Compound (SMILES): CCOC(=O)CNC(=O)CSc1nc2cccnc2n1CC
InChIKey: CLRHIQLCUVIJFY-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 322.39, ALogP 1.22, HBA 7, HBD 1, PSA 86.11, QED 0.61
Compound (SMILES): Cc1ccc(N(CC(=O)N2CCc3ccccc32)S(=O)(=O)c2cccs2)cc1
InChIKey: NUJHDRRAWNKUSW-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 412.54, ALogP 3.84, HBA 4, HBD 0, PSA 57.69, QED 0.64
Compound (SMILES): COCCCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccncc1
InChIKey: SAFSGALZWBXBQZ-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 468.61, ALogP 3.92, HBA 9, HBD 1, PSA 105.72, QED 0.37
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1Oc2c(cccc2N(C)C)C(=O)N([C@H](C)CO)C[C@@H]1C
InChIKey: NGTZGERAXWJDKM-BXTJHSDWSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 494.61, ALogP 1.9, HBA 8, HBD 1, PSA 116.42, QED 0.62
Compound (SMILES): CC(=O)N1CCc2ccc(C(=O)CN3CCN(c4cccc(C)c4C)CC3)cc21
InChIKey: FSXJAHYQBJCUFF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 391.52, ALogP 3.22, HBA 4, HBD 0, PSA 43.86, QED 0.75
Compound (SMILES): CCOc1ccc2oc(-c3ccccc3)c(C(=O)N3CCN(C)CC3)c2c1
InChIKey: LFKQPLWLQJISDW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 364.45, ALogP 3.89, HBA 4, HBD 0, PSA 45.92, QED 0.7
Compound (SMILES): Cc1sc2ncn(CC(=O)NCCCC(=O)NCc3ccc(F)cc3)c(=O)c2c1C
InChIKey: ZBMLONXMIGKDAO-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 430.51, ALogP 2.43, HBA 6, HBD 2, PSA 93.09, QED 0.54
Compound (SMILES): Cc1ccc(C)n1-c1cccc(NC(=O)c2ccccc2)c1
InChIKey: MLHYAYUXQOQVPT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 290.37, ALogP 4.35, HBA 2, HBD 1, PSA 34.03, QED 0.76
Compound (SMILES): CC1(C(=O)NCCN2CCOCC2)C=CCN1C(=O)c1ccccc1
InChIKey: LEFRKFQIRCQYGZ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 343.43, ALogP 0.91, HBA 4, HBD 1, PSA 61.88, QED 0.81
Compound (SMILES): Cc1ccc(C)n1NC(=O)c1ccc(O)cc1
InChIKey: ITIABCNIUVFWHH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 230.27, ALogP 2.19, HBA 3, HBD 2, PSA 54.26, QED 0.83
Compound (SMILES): CCN1C(=O)S/C(=C\Nc2ccccc2)C1=O
InChIKey: PVGWHHNCDLILBX-NTMALXAHSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 248.31, ALogP 2.66, HBA 4, HBD 1, PSA 49.41, QED 0.84
Compound (SMILES): O=C(CCSc1ccc(Cl)c(Cl)c1)NC12CC3CC(CC(C3)C1)C2
InChIKey: PRELFZWSAPGNGN-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 384.37, ALogP 5.56, HBA 2, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): Cc1cccc2c1-c1sc(C(=O)N3CCN(c4ccccc4)CC3)cc1CO2
InChIKey: PYLFOYCDNIMSAM-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 390.51, ALogP 4.58, HBA 4, HBD 0, PSA 32.78, QED 0.64
Compound (SMILES): O=C1CCC(=O)O1
InChIKey: RINCXYDBBGOEEQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 100.07, ALogP -0.15, HBA 3, HBD 0, PSA 43.37, QED 0.31
Compound (SMILES): O=C(CSc1nc(-c2ccc(F)cc2)nc2c1Cc1ccccc1O2)Nc1cccc(C(=O)O)c1
InChIKey: KGOAMMKJVQZGLF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 487.51, ALogP 5.41, HBA 6, HBD 2, PSA 101.41, QED 0.24
Compound (SMILES): COc1ccc2oc(=N)c(C(=O)Nc3ccccc3)cc2c1
InChIKey: ZLTVBZSWAFBFSE-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 294.31, ALogP 3.17, HBA 4, HBD 2, PSA 75.32, QED 0.78
Compound (SMILES): O=C1COc2cccnc2N1
InChIKey: ANHQLUBMNSSPBV-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 150.14, ALogP 0.41, HBA 3, HBD 1, PSA 51.22, QED 0.58
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1C(=O)OCC(=O)N1c2ccccc2CC1C
InChIKey: YFQAWMHNJIJEKU-DYTRJAOYSA-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 442.47, ALogP 2.46, HBA 8, HBD 1, PSA 114.73, QED 0.55
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3cccc(C#N)c3)nc3cnc(Nc4ccccc4)nc32)c1
InChIKey: DVGYGNAFONKJSK-UHFFFAOYSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Green Fluorophore). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 460.5, ALogP 4.53, HBA 8, HBD 1, PSA 105.72, QED 0.4
Compound (SMILES): COC(=O)Nc1ccc(OC)c(OC)c1
InChIKey: JFDJVIMCVAXOLT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 211.22, ALogP 1.88, HBA 4, HBD 1, PSA 56.79, QED 0.83
Compound (SMILES): O=C(CCn1cncn1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: OTFGIQRWCDSLFT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 383.86, ALogP 0.85, HBA 6, HBD 0, PSA 88.4, QED 0.76
Compound (SMILES): COc1ccc2[nH]c(C)c(CCN(Cc3cccs3)C(S)=Nc3ccccc3OC)c2c1
InChIKey: OYQOYIZQQNIJLD-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 465.64, ALogP 6.22, HBA 4, HBD 2, PSA 49.85, QED 0.18
Compound (SMILES): Cc1ccc2cc(C(c3nnnn3C3CCCC3)N(Cc3cccnc3)Cc3ccco3)c(O)nc2c1
InChIKey: DYDNKWDAVPVMDT-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 495.59, ALogP 5.13, HBA 9, HBD 1, PSA 105.99, QED 0.32
Compound (SMILES): Nc1nc(-c2ccc3c(c2)CCO3)cs1
InChIKey: YREUPBBWTZDQPA-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 218.28, ALogP 2.33, HBA 4, HBD 1, PSA 48.14, QED 0.8
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCc2ccco2)Cc2ccc(F)cc2)cc1
InChIKey: VGLPYKNMOGEESS-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 473.53, ALogP 2.35, HBA 5, HBD 2, PSA 108.72, QED 0.47
Compound (SMILES): COc1ccc(C(=O)NCc2cc(C)nc3ccccc23)cc1
InChIKey: YHULZKWGONZRNU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 306.37, ALogP 3.48, HBA 3, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): CCOc1ccc(-n2c(=O)c3sccc3n(CC(=O)NC3CCCCC3)c2=O)cc1
InChIKey: RRMAFMWJJBUPKF-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 427.53, ALogP 3.06, HBA 7, HBD 1, PSA 82.33, QED 0.66
Compound (SMILES): CN(Cc1ccccc1)CC(O)COc1ccc(CNCCCOc2cccnc2)cc1
InChIKey: PCCPBDUFEBVSKU-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 435.57, ALogP 3.51, HBA 6, HBD 2, PSA 66.85, QED 0.38
Compound (SMILES): COC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c(N)sc(C)c12
InChIKey: JXAGWNZVOPQTCZ-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 345.38, ALogP 2.13, HBA 8, HBD 1, PSA 96.44, QED 0.73
Compound (SMILES): CCOC(=O)C1=C(Cc2ccc(Cl)cc2)C(=O)c2ccccc2C1=O
InChIKey: IDXNXDWQRWNZQX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 354.79, ALogP 3.82, HBA 4, HBD 0, PSA 60.44, QED 0.62
Compound (SMILES): CC(=O)Oc1c(/C=C(\C#N)C(N)=O)[nH]c2ccccc12
InChIKey: QFVXKZBTQCPOHP-RMKNXTFCSA-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 = 35397.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 269.26, ALogP 1.49, HBA 4, HBD 2, PSA 108.97, QED 0.5
Compound (SMILES): O=C(O)c1cc(O)ccc1NC(=O)C1CCCO1
InChIKey: ZSAPGTYWLKVNEO-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 251.24, ALogP 1.21, HBA 4, HBD 3, PSA 95.86, QED 0.7
Compound (SMILES): COc1cccc(NC(=O)Cn2nnc(C(=O)NCCc3ccccc3)c2N)c1
InChIKey: AOVJMKIMPKFIOT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 394.44, ALogP 1.48, HBA 7, HBD 3, PSA 124.16, QED 0.53
Compound (SMILES): Cc1ccc(-n2nc3c(=O)n(C(C)C(=O)NCc4ccco4)nc(C)c3c2C)cc1
InChIKey: GYSZPPBTRLLTGW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 405.46, ALogP 2.98, HBA 7, HBD 1, PSA 94.95, QED 0.55
Compound (SMILES): Cc1ccccc1-c1nccc(NCc2cccs2)n1
InChIKey: KVXMYZOTHFXFFY-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Activity in Non-Mutant Spleen Homogenate Using a Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 281.38, ALogP 4.13, HBA 4, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): NNC(=O)CCc1c[nH]c2ccccc12
InChIKey: ORDWJFLEEAHMJF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 203.25, ALogP 1.09, HBA 2, HBD 3, PSA 70.91, QED 0.4
Compound (SMILES): Cc1ccccc1-n1c(=O)cc(N2CCc3ccccc3C2)[nH]c1=O
InChIKey: YZEDEQLNLYSSOY-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 333.39, ALogP 2.4, HBA 4, HBD 1, PSA 58.1, QED 0.78
Compound (SMILES): COc1ccccc1C(=O)Nc1nnc(-c2ccc(Cl)cc2)o1
InChIKey: GJZHRCWXUTXTPF-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 329.74, ALogP 3.65, HBA 5, HBD 1, PSA 77.25, QED 0.79
Compound (SMILES): CN1CCCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: ZCJIXEKOBGHNCX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 304.42, ALogP 2.17, HBA 3, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): COc1ccc(OCCOc2ccccc2[N+](=O)[O-])cc1
InChIKey: CTTJBNDIJKHAIG-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 289.29, ALogP 3.06, HBA 5, HBD 0, PSA 70.83, QED 0.44
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)NCC(c3ccccc3)N(C)C)c2)cc1
InChIKey: RPXXCWIXEDKDHH-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 451.59, ALogP 4.14, HBA 4, HBD 2, PSA 78.51, QED 0.54
Compound (SMILES): Cc1c(Br)ccc(NC(=O)Cn2nc(-c3cccs3)ccc2=O)c1C
InChIKey: RICVYNZNDPEAIZ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 418.32, ALogP 3.99, HBA 5, HBD 1, PSA 63.99, QED 0.7
Compound (SMILES): CC(C)C(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)CC1c1cccs1
InChIKey: HOQXRZZCFFFHDY-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 391.52, ALogP 3.45, HBA 5, HBD 1, PSA 78.84, QED 0.85
Compound (SMILES): COCCCNC(=O)c1cnn(-c2ccccc2Cl)c1C1CCN(C(=O)OC(C)(C)C)CC1
InChIKey: QQLSMDMZVSPMAK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 477.01, ALogP 4.41, HBA 6, HBD 1, PSA 85.69, QED 0.6
Compound (SMILES): Cc1c(C(O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccccc2n1C
InChIKey: PYCPCFCXBYTRBO-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 407.51, ALogP 3.07, HBA 6, HBD 1, PSA 50.1, QED 0.7
Compound (SMILES): O=C(OCCN1CCOCC1)c1cccnc1
InChIKey: GPZUANYFYCFVQS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 236.27, ALogP 0.57, HBA 5, HBD 0, PSA 51.66, QED 0.72
Compound (SMILES): COc1ccccc1-n1nnnc1SCc1ccccc1
InChIKey: MGKRAGDGBHTCTC-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 298.37, ALogP 2.96, HBA 6, HBD 0, PSA 52.83, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)C(C)Sc2nnc(-c3cccnc3)n2-c2ccccc2)cc1
InChIKey: GFEAGVLWWJFQAH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 415.52, ALogP 4.76, HBA 6, HBD 1, PSA 72.7, QED 0.46
Compound (SMILES): COc1cccc(-n2nc(C(C)=O)c(=O)[nH]c2=O)c1
InChIKey: ROVHUUUAHUWHID-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 261.24, ALogP 0.13, HBA 6, HBD 1, PSA 94.05, QED 0.79
Compound (SMILES): Fc1cccc(CSc2ncnc3c2ncn3[C@H]2CCCS2)c1
InChIKey: CVZOCYIRMVPLHT-CYBMUJFWSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 346.46, ALogP 4.28, HBA 6, HBD 0, PSA 43.6, QED 0.52
Compound (SMILES): N#Cc1ccc(C23CC4(C2)[C@H](CN(Cc2ccc(-c5ccccc5)cc2)[C@@H]4c2ccccc2)C3c2ccccc2)cc1
InChIKey: UHKGDMSGACBLBS-SOACZBFESA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 542.73, ALogP 8.91, HBA 2, HBD 0, PSA 27.03, QED 0.21
Compound (SMILES): CCOCCCn1c(SCC(=O)Nc2cccc(OC)c2)nc2ccccc2c1=O
InChIKey: PNQBGWCSFZZUGX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 427.53, ALogP 3.56, HBA 7, HBD 1, PSA 82.45, QED 0.3
Compound (SMILES): Cc1cccc(CC(Cc2nc3ccccc3[nH]2)c2nc3ccccc3[nH]2)c1
InChIKey: GROOKPHVLDTGFU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 366.47, ALogP 5.32, HBA 2, HBD 2, PSA 57.36, QED 0.44
Compound (SMILES): COc1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: VIPUANDTXVAADT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 432.59, ALogP 5.04, HBA 3, HBD 2, PSA 44.73, QED 0.55
Compound (SMILES): Cc1ccc(NC(=O)N2CCc3ccccc3C2)cc1C
InChIKey: IBFVTRQNLIVELK-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 280.37, ALogP 3.89, HBA 1, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): Cc1cccc(N2C(=O)CN(Cc3sccc3C)C2=S)c1
InChIKey: OFETYQDOGRGXDW-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 316.45, ALogP 3.5, HBA 3, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CCCNC(=O)Cn1sc2nc(C)cc(C)c2c1=O
InChIKey: ZLWJTNSVKPAZBC-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 279.37, ALogP 1.6, HBA 5, HBD 1, PSA 63.99, QED 0.92
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccco1)C(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: SPFVDWRIZSKYKC-NAVXVDNBSA-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 402.49, ALogP 2.66, HBA 5, HBD 2, PSA 97.64, QED 0.68
Compound (SMILES): Cl.Cn1c(CN2CCCC2)nc2cc(NC(=O)c3cccs3)ccc21
InChIKey: DACNIXHCWNHNMY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 340.45, ALogP 3.48, HBA 5, HBD 1, PSA 50.16, QED 0.79
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)C1CCCN(c2ncccn2)C1
InChIKey: XBJRXNJEGXBTCT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 340.38, ALogP 2.1, HBA 6, HBD 1, PSA 76.58, QED 0.92
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)CCC(=O)c2cccs2)c1
InChIKey: ACDJEJLEYJZEMZ-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 338.41, ALogP 2, HBA 5, HBD 2, PSA 106.33, QED 0.79
Compound (SMILES): O=C(c1ccccc1F)N1CCN(C(=O)C2CC2)CC1
InChIKey: YSUSQVSUSHXROD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 276.31, ALogP 1.52, HBA 2, HBD 0, PSA 40.62, QED 0.82
Compound (SMILES): c1ccc2c(CSCc3cccc4ccccc34)cccc2c1
InChIKey: DAQRZDDIMCDMPZ-UHFFFAOYSA-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 314.45, ALogP 6.43, HBA 1, HBD 0, PSA 0, QED 0.42
Compound (SMILES): Cc1ccccc1-n1c(S)nnc1-c1ccc(O)nn1
InChIKey: PVZLLBHIXDSOIG-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 285.33, ALogP 2.03, HBA 7, HBD 2, PSA 76.72, QED 0.7
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc3c(c2)N(Cc2ccccc2)CCS3)CC1
InChIKey: NMUSMJWYKZMMGG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 478.06, ALogP 5.72, HBA 4, HBD 0, PSA 26.79, QED 0.48
Compound (SMILES): O=C(c1ccc(Br)cc1)N1CCN(Cc2ccccc2)CC1
InChIKey: NBPNAMVUWVUGLJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 359.27, ALogP 3.41, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): CN(C(=O)CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1)C1CCS(=O)(=O)C1
InChIKey: SMOKNCKDEYHACD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 481.98, ALogP 2.43, HBA 8, HBD 0, PSA 102.48, QED 0.39
Compound (SMILES): O=C(c1ccncc1)N1CCN(C(=O)c2cccc3ccccc23)CC1
InChIKey: HKERHMKZTCTRQB-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 345.4, ALogP 2.83, HBA 3, HBD 0, PSA 53.51, QED 0.72
Compound (SMILES): CC(C)CN1C(=O)c2ccc(NC(=O)c3cccs3)cc2C1=O
InChIKey: KFDDRSLVUIWTHM-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 328.39, ALogP 3.25, HBA 4, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): C(=C/N1CCN(C(c2ccccc2)c2ccccc2)CC1)\Cc1ccccc1
InChIKey: SSKFWBSXNIWCBH-VCHYOVAHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 368.52, ALogP 5.15, HBA 2, HBD 0, PSA 6.48, QED 0.59
Compound (SMILES): N#CCc1ccc(NC(=O)c2ccccc2C(=O)Nc2ccc(CC#N)cc2)cc1
InChIKey: IZMBELPTRLHIMG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 394.43, ALogP 4.32, HBA 4, HBD 2, PSA 105.78, QED 0.65
Compound (SMILES): CCOC(=O)c1cc(C)nc(Sc2ccc(C)cc2)c1C#N
InChIKey: PZAQGOMCDFLLIB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 312.39, ALogP 3.9, HBA 5, HBD 0, PSA 62.98, QED 0.8
Compound (SMILES): COc1cc(SC)ccc1C(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIKey: GBFIQEJGTLEJEE-XNTDXEJSSA-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 432.57, ALogP 3.18, HBA 5, HBD 0, PSA 66.92, QED 0.66