lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNCc1cn2cc(Cl)ccc2n1
InChIKey: UOZTVRXSIYUKPH-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 195.65, ALogP 1.71, HBA 3, HBD 1, PSA 29.33, QED 0.79
Compound (SMILES): COc1cccc(NC(=O)c2cc(OC)c(OC)c(OC)c2Br)c1
InChIKey: FOBVQTHIZKPOSU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 396.24, ALogP 3.74, HBA 5, HBD 1, PSA 66.02, QED 0.81
Compound (SMILES): COc1ccc(OCc2nn3c(Cn4cnc5ccccc54)nnc3s2)cc1
InChIKey: FZZWTGRGGPGPLE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 392.44, ALogP 3.17, HBA 9, HBD 0, PSA 79.36, QED 0.44
Compound (SMILES): CC(C)(C)c1cc(NC(=O)c2ccco2)n(-c2ccccc2)n1
InChIKey: AXZMSBVFPLGLRW-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 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 309.37, ALogP 4.02, HBA 4, HBD 1, PSA 60.06, QED 0.79
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCCCC3)CC2)cc1
InChIKey: ZBIRMUVUFNBZKQ-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 394.54, ALogP 2.93, HBA 4, HBD 1, PSA 75.71, QED 0.8
Compound (SMILES): NC(Cc1ccc([N+](=O)[O-])cc1)=NOC(=O)COc1cccc2ccccc12
InChIKey: VRLSGEDZDKHACO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 379.37, ALogP 3.18, HBA 6, HBD 1, PSA 117.05, QED 0.22
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NCc2ccc(F)cc2)cc1
InChIKey: WKTUWGAVNVWKLD-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 394.42, ALogP 1.27, HBA 5, HBD 2, PSA 101.57, QED 0.66
Compound (SMILES): COc1ccc(OC)c(NC(=O)Cn2c(CCC(=O)O)ccc2-c2cccs2)c1
InChIKey: SKJNFSFQLFOUKF-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 414.48, ALogP 3.89, HBA 6, HBD 2, PSA 89.79, QED 0.55
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccc(NC(N)=O)cc1
InChIKey: RXWHRXMUQBNLKF-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 388.34, ALogP 1.89, HBA 7, HBD 3, PSA 162.89, QED 0.37
Compound (SMILES): COc1ccc(NCC(O)Cn2c(C)c(C)c3ccccc32)cc1
InChIKey: OOWIWNWBSUGIHK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 324.42, ALogP 3.74, HBA 4, HBD 2, PSA 46.42, QED 0.73
Compound (SMILES): CCCn1nnc(NC(=S)NC(=O)c2ccc(-c3ccc(Br)cc3)o2)n1
InChIKey: MPPNRIHCUHCBFR-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 435.31, ALogP 3.23, HBA 7, HBD 2, PSA 97.87, QED 0.59
Compound (SMILES): COc1ccc2c(c1)cc(C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O)n2C
InChIKey: KDCUBXPGNPTILS-KSSFIOAISA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 423.47, ALogP 2.12, HBA 5, HBD 3, PSA 109.66, QED 0.51
Compound (SMILES): O=C(CC1CC2CCC1C2)Nc1nc(-c2ccccn2)cs1
InChIKey: VSWGQYYTVBZMHR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 313.43, ALogP 3.97, HBA 4, HBD 1, PSA 54.88, QED 0.93
Compound (SMILES): Cc1cc(C)cc(C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnc(C)s4)CSC23)c1
InChIKey: YOGXJTZNMIFKFH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 476.61, ALogP 2.61, HBA 8, HBD 2, PSA 112.49, QED 0.48
Compound (SMILES): CC(=O)O[C@H]1C2OC(=O)C(C)=C2[C@@H]2OC(=O)[C@]3(CCC4OC41C)OC23
InChIKey: BTFYCCJHXMPDKJ-YVVUCYGUSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 350.32, ALogP 0.17, HBA 8, HBD 0, PSA 103.96, QED 0.37
Compound (SMILES): CCc1nnc(NC(=O)CSc2nnc(C3CCCCC3)n2-c2cccc(Cl)c2)s1
InChIKey: PZMAJZNQRRIDJO-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  7010 nM (pChEMBL 5.1539998054504395)
Descriptors: MW 463.03, ALogP 5.11, HBA 8, HBD 1, PSA 85.59, QED 0.49
Compound (SMILES): C=CCn1c(Cc2cccs2)nnc1SCC(=O)NCc1ccco1
InChIKey: MABJRAVWPUIQDD-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 374.49, ALogP 3.12, HBA 7, HBD 1, PSA 72.95, QED 0.46
Compound (SMILES): O=C(/C=C/c1cccs1)c1cc(Cl)ccc1O
InChIKey: NZCPOWKQXJUSKP-GQCTYLIASA-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 264.73, ALogP 4, HBA 3, HBD 1, PSA 37.3, QED 0.67
Compound (SMILES): COc1cc(/C=C/c2cc[n+](C)cc2)ccc1OCC(=O)Nc1ccc(Cl)c(Cl)c1.[I-]
InChIKey: WRDJCOLSUBSRGG-BJILWQEISA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 444.34, ALogP 5.01, HBA 3, HBD 1, PSA 51.44, QED 0.52
Compound (SMILES): CC(C)CC(=O)Nc1nnc(-c2ccco2)s1
InChIKey: JWCBAYFTGSWKQH-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 251.31, ALogP 2.78, HBA 5, HBD 1, PSA 68.02, QED 0.91
Compound (SMILES): CCCCc1cc(=O)oc2cc(OCc3nn[nH]n3)c(Cl)cc12
InChIKey: AOTJEDVHPZFDPK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 334.76, ALogP 2.88, HBA 6, HBD 1, PSA 93.9, QED 0.7
Compound (SMILES): N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccccc1OC(=O)c1cccs1
InChIKey: WSLYVHRADOAJCQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 442.45, ALogP 4.29, HBA 8, HBD 1, PSA 115.55, QED 0.29
Compound (SMILES): O=C(CCCN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1ccccc1O
InChIKey: RFPNGLFEURUOTL-PTNGSMBKSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 404.54, ALogP 4.07, HBA 6, HBD 2, PSA 69.64, QED 0.43
Compound (SMILES): COc1cccc(CNC2CCCCCCC2)c1OC
InChIKey: XENNLTXIAAUKTA-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 277.41, ALogP 3.91, HBA 3, HBD 1, PSA 30.49, QED 0.88
Compound (SMILES): Cc1ccc(-c2nc(C3CCCN(S(=O)(=O)c4ccc(C(C)(C)C)cc4)C3)no2)cc1
InChIKey: MURNWSPPAVNIDC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 439.58, ALogP 4.91, HBA 5, HBD 0, PSA 76.3, QED 0.58
Compound (SMILES): Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)cc1
InChIKey: HTWFLPBAXWPSKY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 435.44, ALogP 3.01, HBA 7, HBD 1, PSA 110.97, QED 0.59
Compound (SMILES): CCOC(=O)CC1C(=O)NCCN1Cc1cccs1
InChIKey: WEYDVBFMGFQPCV-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 282.37, ALogP 1, HBA 5, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): Cc1cc(C(=O)OCC(=O)Nc2cc(C)on2)c2ccccc2n1
InChIKey: QFKIQYDWRINADQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 325.32, ALogP 2.64, HBA 6, HBD 1, PSA 94.32, QED 0.74
Compound (SMILES): CCOc1cccc(C(=O)NC(c2ccccc2)C(C)C)c1
InChIKey: GFWFACOSQMMBPG-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 297.4, ALogP 4.21, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): Cc1cc(C)cc(NC(S)=Nc2ccc3c[nH]nc3c2)c1
InChIKey: DNCVBYPYNLUDBK-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 296.4, ALogP 4.21, HBA 2, HBD 3, PSA 53.07, QED 0.38
Compound (SMILES): N#CC1=C(SCc2ccccc2)NC(=O)CC1c1ccco1
InChIKey: OOEOTGJSEMNLPC-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 310.38, ALogP 3.55, HBA 4, HBD 1, PSA 66.03, QED 0.94
Compound (SMILES): Cc1ccc2cc(CN(Cc3ccco3)S(=O)(=O)c3c(C)ccc4nsnc34)c(O)nc2c1
InChIKey: QCPZKYBYUKAEIY-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 480.57, ALogP 4.55, HBA 8, HBD 1, PSA 109.42, QED 0.38
Compound (SMILES): Oc1nc(CCC2CCCC2)nc2ccccc12
InChIKey: WOTLWHPWNALAJI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 242.32, ALogP 3.46, HBA 3, HBD 1, PSA 46.01, QED 0.9
Compound (SMILES): CCCCn1nc2cc(C(=O)NCc3ccccc3)ccc2c1OCC
InChIKey: QCSLUDWWRGJULW-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 351.45, ALogP 4.17, HBA 4, HBD 1, PSA 56.15, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)C2CCN(C(=O)NC3CCCCC3)CC2)cc1Cl
InChIKey: GDYVDPWBCGUOLL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 377.92, ALogP 4.34, HBA 2, HBD 2, PSA 61.44, QED 0.82
Compound (SMILES): Cc1cc(=O)n(CC2CC(c3ccc(Cl)cc3)=NO2)c2ccccc12
InChIKey: ATXXZPRIZZTJII-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 352.82, ALogP 4.16, HBA 4, HBD 0, PSA 43.59, QED 0.71
Compound (SMILES): O=C(C1Cc2ccccc2CN1C(=O)c1ccccc1)N1CCN(c2ccccc2)CC1
InChIKey: NBYNBFGLAFTBPG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 425.53, ALogP 3.6, HBA 3, HBD 0, PSA 43.86, QED 0.64
Compound (SMILES): CCCCc1ccc(NC(S)=NCCCN2CCOCC2)cc1
InChIKey: WZKPZLPYKLGSGZ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 335.52, ALogP 3.45, HBA 3, HBD 2, PSA 36.86, QED 0.33
Compound (SMILES): COc1ccccc1N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NNC(=O)c2ccccc2O)c1
InChIKey: VODKVGBCDRUUQZ-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 489.94, ALogP 2.95, HBA 6, HBD 3, PSA 125.04, QED 0.46
Compound (SMILES): c1cnn(-c2cc(N3CCOCC3)ncn2)c1
InChIKey: AEVPAXFUKWMYSW-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 231.26, ALogP 0.5, HBA 6, HBD 0, PSA 56.07, QED 0.75
Compound (SMILES): O=C(Nc1ccc(F)cc1F)c1cc2nc3c(c(C(F)(F)F)n2n1)CCCC3
InChIKey: YNCWEOYUIKKWMT-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 396.32, ALogP 4.16, HBA 4, HBD 1, PSA 59.29, QED 0.66
Compound (SMILES): Nc1cc(C(=O)O)c(N)c2c1C(=O)c1ccccc1C2=O
InChIKey: DNIHCFWMWZCKCQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 282.26, ALogP 1.32, HBA 5, HBD 3, PSA 123.48, QED 0.58
Compound (SMILES): CC1(C)CC(=O)C=C(NNC(=O)C2CCCCC2)C1
InChIKey: SXPGCTDIZMJINT-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 264.37, ALogP 2.46, HBA 3, HBD 2, PSA 58.2, QED 0.77
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccccc2OC(F)F)c1
InChIKey: KQSLTXUUYUDAIT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 456.47, ALogP 3.11, HBA 6, HBD 1, PSA 102.01, QED 0.55
Compound (SMILES): CCSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2cccc(OC)c2)s1
InChIKey: LJUSDCYZVDOTMT-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 443.51, ALogP 4.03, HBA 9, HBD 1, PSA 105.76, QED 0.33
Compound (SMILES): COc1ccc(Nc2cc(C)c3cc([N+](=O)[O-])ccc3n2)cc1
InChIKey: UYEXXJXOPJFKRP-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 309.33, ALogP 4.2, HBA 5, HBD 1, PSA 77.29, QED 0.58
Compound (SMILES): Cc1n[nH]c2ncc(C(=O)c3ccccc3O)cc12
InChIKey: VLTQEAGAEYFJKW-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 253.26, ALogP 2.2, HBA 4, HBD 2, PSA 78.87, QED 0.69
Compound (SMILES): O=C1CC(c2ccc3c(c2)OCCO3)Oc2ccc([N+](=O)[O-])cc21
InChIKey: QVPRYDGGOFAXDG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 327.29, ALogP 3.07, HBA 6, HBD 0, PSA 87.9, QED 0.62
Compound (SMILES): COc1ccc(C(=O)CSc2nnc(-c3cc(C)cc(C)c3)o2)cc1
InChIKey: PIFMXSRZNGLHJE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 354.43, ALogP 4.34, HBA 6, HBD 0, PSA 65.22, QED 0.48
Compound (SMILES): CCC(=O)NC(=S)NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: HVSCIIFYCUNWFB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 296.31, ALogP 0.64, HBA 5, HBD 3, PSA 113.37, QED 0.43
Compound (SMILES): COC(=O)c1ccc(-n2cc(-c3ccc(OC)cc3)nc2S)cc1
InChIKey: QUWSQOAOCIPMAR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 340.4, ALogP 3.62, HBA 6, HBD 1, PSA 53.35, QED 0.58
Compound (SMILES): CCOc1nc(Nc2cc(Cl)ccc2OC)nc(OCC)n1
InChIKey: MZPAEYZMUKUISB-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 324.77, ALogP 3.07, HBA 7, HBD 1, PSA 78.39, QED 0.84
Compound (SMILES): Cn1c(=O)oc2cc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)ccc21
InChIKey: NXFXYMZBTIUFQN-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 391.42, ALogP 1.78, HBA 6, HBD 0, PSA 75.76, QED 0.68
Compound (SMILES): CC(C(=O)N1CCN(Cc2ccccc2)CC1)c1ccc([N+](=O)[O-])cc1
InChIKey: VJBMQYUIVTVQOK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 353.42, ALogP 3.04, HBA 4, HBD 0, PSA 66.69, QED 0.61
Compound (SMILES): CC(=O)c1ccc(OCCCC(=O)n2nnc3ccccc32)cc1
InChIKey: WJJJLOWCFGQYSN-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 323.35, ALogP 3.13, HBA 6, HBD 0, PSA 74.08, QED 0.51
Compound (SMILES): Cc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)n(N)c1=O
InChIKey: RJAOWNXGOLGYDP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 360.44, ALogP 0.1, HBA 8, HBD 1, PSA 97.35, QED 0.61
Compound (SMILES): CC(C)CC(OC(=O)c1cccs1)C(=O)NCc1cccs1
InChIKey: ZYEBTMOFGADDJR-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 337.47, ALogP 3.7, HBA 5, HBD 1, PSA 55.4, QED 0.78
Compound (SMILES): CC1CCN(C(=O)C2c3ccccc3C(=O)N3CCc4ccccc4C23)CC1
InChIKey: DBDNWMHBUMAELA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 374.48, ALogP 3.78, HBA 2, HBD 0, PSA 40.62, QED 0.76
Compound (SMILES): COc1ccc(OCC(=O)N2CC3(C)CC2CC(C)(C)C3)cc1
InChIKey: LSJKRVRGKCUGDL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 317.43, ALogP 3.5, HBA 3, HBD 0, PSA 38.77, QED 0.85
Compound (SMILES): CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)CN(C)C1CCCCC1
InChIKey: ULMAUOJELGBLEH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 417.51, ALogP 3.56, HBA 6, HBD 2, PSA 92.89, QED 0.64
Compound (SMILES): Cc1ccc(CNC(=O)CSc2nnc(CNC(=O)c3ccccc3)o2)cc1
InChIKey: BIRRFPDERHDKTQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 396.47, ALogP 2.72, HBA 6, HBD 2, PSA 97.12, QED 0.57
Compound (SMILES): COc1ccc(Cn2nnnc2CN(Cc2cc3cc(C)ccc3nc2O)C2CCCC2)cc1
InChIKey: YVPHSJUQTKQEGB-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 458.57, ALogP 4.24, HBA 8, HBD 1, PSA 89.19, QED 0.42
Compound (SMILES): COc1ccc(N2C(=O)NC(=O)/C(=C/Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1
InChIKey: JWHDXWKVCXSULB-AQTBWJFISA-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 447.45, ALogP 2.07, HBA 8, HBD 2, PSA 114.67, QED 0.46
Compound (SMILES): O=c1c2[nH]cnc2n(-c2ccc(F)cc2)c(=O)n1Cc1ccccc1
InChIKey: XUYLORCYFTUOEI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 336.33, ALogP 2.06, HBA 5, HBD 1, PSA 72.68, QED 0.62
Compound (SMILES): CCN(CC)Cc1c(C(=O)OC(C)C)nnn1-c1nonc1N
InChIKey: RNWZRRILQLWPJO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 323.36, ALogP 0.64, HBA 10, HBD 1, PSA 125.19, QED 0.73
Compound (SMILES): COc1cccc(-c2cnc(O)nc2O)c1
InChIKey: ZNDYRLBVHCEQHS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 218.21, ALogP 1.56, HBA 5, HBD 2, PSA 75.47, QED 0.8
Compound (SMILES): Cc1cc(-c2csc(N)n2)c(C)n1-c1ccc(Cl)c(Cl)c1
InChIKey: SPMHUFMDOBXEMK-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: PUBCHEM_BIOASSAY: HTS using DiI-HDL to assay lipid transfer in ldlA[SR-BI] cells Measured in Cell-Based System Using Plate Reader - 2085-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488952]
Measurement: AC50 = 12889 nM (pChEMBL 4.889999866485596)
Descriptors: MW 338.26, ALogP 5.11, HBA 4, HBD 1, PSA 43.84, QED 0.71
Compound (SMILES): Cc1cc(C)nc(SCC(=O)OCN2C(=O)c3ccccc3C2=O)n1
InChIKey: QNMJDNDHYLGRSK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 357.39, ALogP 1.98, HBA 7, HBD 0, PSA 89.46, QED 0.35
Compound (SMILES): N#CC(C#N)=C1C=C2C=C(N3CCCCC3)CCC2CC1
InChIKey: MJCXXEWEFRJYID-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 279.39, ALogP 3.83, HBA 3, HBD 0, PSA 50.82, QED 0.69
Compound (SMILES): CC(C)(C)NC(=O)CN(C(=O)c1snc(C(=O)NC2CCCCC2)c1N)c1ccccc1F
InChIKey: DUOUMHNGNSOPFE-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 475.59, ALogP 3.49, HBA 6, HBD 3, PSA 117.42, QED 0.59
Compound (SMILES): NC(=O)c1cc(Br)cc2c3c([nH]c12)CCCC3
InChIKey: LXGDQFHGGMIMND-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 12470 nM (pChEMBL 4.900000095367432)
Descriptors: MW 293.16, ALogP 2.91, HBA 1, HBD 2, PSA 58.88, QED 0.83
Compound (SMILES): Cc1cccnc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIKey: LCPGMVLPXNCEQP-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 293.3, ALogP 2.1, HBA 5, HBD 1, PSA 102.2, QED 0.69
Compound (SMILES): Cn1cccc1/C=C1\SC(=S)N(NC(=O)c2ccccc2O)C1=O
InChIKey: ZTGRUBZUEOVQBX-LCYFTJDESA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 359.43, ALogP 2.28, HBA 6, HBD 2, PSA 74.57, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2ccc(/C=C(/NC(=O)c3ccccc3)C(=O)NCC(=O)O)cc2)cc1
InChIKey: CUADFMKFOWMFLV-PXLXIMEGSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 494.53, ALogP 2.73, HBA 6, HBD 3, PSA 138.87, QED 0.31
Compound (SMILES): COc1ccc2c(c1OC)C(=O)OC2Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1
InChIKey: SFXWYBRACHQPMR-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 444.51, ALogP 5.78, HBA 7, HBD 1, PSA 69.68, QED 0.38
Compound (SMILES): O=C(NCc1nnc(S)n1-c1cccc(Cl)c1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: LFJSASJBSQWHJS-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 478, ALogP 2.92, HBA 7, HBD 2, PSA 97.19, QED 0.53
Compound (SMILES): Cc1cc(Br)cn2ccnc12
InChIKey: FUGACMZCEQHBIU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 211.06, ALogP 2.41, HBA 2, HBD 0, PSA 17.3, QED 0.65
Compound (SMILES): O=C(CSc1nncs1)NC(=O)NC1CCCC1
InChIKey: NXIILJWEPBVKTD-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 286.38, ALogP 1.4, HBA 6, HBD 2, PSA 83.98, QED 0.82
Compound (SMILES): COc1cccc(CSc2nc3cc4c(cc3cc2C)OCCO4)c1
InChIKey: FWEJVDUIANLORI-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 353.44, ALogP 4.62, HBA 5, HBD 0, PSA 40.58, QED 0.64
Compound (SMILES): CC1CC(C)(C)N=C(S)N1CC(=O)N1CCN(Cc2ccccc2)CC1
InChIKey: GCSBVKMGWOUSPE-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 374.55, ALogP 2.49, HBA 4, HBD 1, PSA 39.15, QED 0.82
Compound (SMILES): Cc1cc(C(=O)NNC(S)=NCC(C)C)no1
InChIKey: ZHQNZPZNGYNKDM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 256.33, ALogP 1.16, HBA 4, HBD 3, PSA 79.52, QED 0.33
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1c(F)c(F)c(F)c(F)c1F
InChIKey: MIIVAHSAWXDECR-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 331.2, ALogP 3.36, HBA 3, HBD 1, PSA 47.56, QED 0.52
Compound (SMILES): Cn1c(/C(C#N)=C(\O)c2ccc([N+](=O)[O-])s2)nc2ccccc21
InChIKey: WVWKZOUDOCRETB-ZROIWOOFSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 326.34, ALogP 3.49, HBA 7, HBD 1, PSA 104.98, QED 0.34
Compound (SMILES): CC1(C)CC(=O)c2cn3c(nc2C1)nc1ccccc13
InChIKey: PLHVSIAYIQRKIB-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 265.32, ALogP 3.04, HBA 4, HBD 0, PSA 47.26, QED 0.63
Compound (SMILES): O=C(OCC(=O)N1CCOCC1)c1ccccc1Cc1ccccc1
InChIKey: PEDSMAHLGJZXHU-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 339.39, ALogP 2.29, HBA 4, HBD 0, PSA 55.84, QED 0.78
Compound (SMILES): CCOC(=O)N1CCN(c2cc(N3CCOCC3)c(F)cc2[N+](=O)[O-])CC1
InChIKey: UREXAFMALVJOGT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 382.39, ALogP 1.85, HBA 7, HBD 0, PSA 88.39, QED 0.58
Compound (SMILES): COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N1CC(=O)Nc2ccccc21
InChIKey: JLXCVPHGVGPADX-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 399.43, ALogP 2.81, HBA 6, HBD 1, PSA 101.74, QED 0.72
Compound (SMILES): COc1ccc(CCN2CCCC(CN(C)C(=O)c3cc(C)oc3C)C2)cc1
InChIKey: WJSPKSFNNSBOLW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 384.52, ALogP 3.93, HBA 4, HBD 0, PSA 45.92, QED 0.73
Compound (SMILES): O=C(CSc1ccccc1)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: PWDWGYGYRYFWJV-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 382.53, ALogP 2.37, HBA 5, HBD 0, PSA 57.69, QED 0.75
Compound (SMILES): CC1CCc2ccccc2N1C(=N)Nc1ccccc1.Cl
InChIKey: XJADTETVQJEKIG-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 265.36, ALogP 3.87, HBA 1, HBD 2, PSA 39.12, QED 0.61