lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1CCCc2ccccc2N1Cc1cccc(Cl)c1
InChIKey: FPQSQSYIVWZIFQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 285.77, ALogP 4.21, HBA 1, HBD 0, PSA 20.31, QED 0.81
Compound (SMILES): CCC(C)C(=O)Nc1nc2ccc(OC)cc2s1
InChIKey: AISXXXVGJITSPH-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 264.35, ALogP 3.29, HBA 4, HBD 1, PSA 51.22, QED 0.92
Compound (SMILES): Cc1ccc(C)c(-n2c(S)nnc2-c2ccc3c(c2)OCO3)c1
InChIKey: UUUBHSDLUIDMLH-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 325.39, ALogP 3.57, HBA 6, HBD 1, PSA 49.17, QED 0.73
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(-c3cc(C(=O)O)ccc3Cl)o2)S1
InChIKey: VAZUZWQSGGSYOE-SDQBBNPISA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 349.75, ALogP 3.62, HBA 5, HBD 2, PSA 96.61, QED 0.82
Compound (SMILES): Cc1ccccc1NS(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C
InChIKey: MRNNMSBRNAQTGR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 331.4, ALogP 1.99, HBA 5, HBD 1, PSA 73.1, QED 0.8
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)CSc1nc2ccccc2[nH]1
InChIKey: RHZUDNCYNPRDGJ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Fluorescence-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50 > 88800 nM (pChEMBL 4.052000045776367)
Descriptors: MW 321.41, ALogP 4.33, HBA 3, HBD 2, PSA 61.54, QED 0.43
Compound (SMILES): CCc1ccccc1NC(=O)CSc1nc(-c2ccccc2)nn1C(=O)c1cccc([N+](=O)[O-])c1
InChIKey: WJCMARXADJORHB-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 487.54, ALogP 4.84, HBA 8, HBD 1, PSA 120.02, QED 0.21
Compound (SMILES): COCC(C)NC(=O)c1cc(-c2ccc(O)cc2)on1
InChIKey: BOYDVUHHJJVJDC-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 276.29, ALogP 1.81, HBA 5, HBD 2, PSA 84.59, QED 0.87
Compound (SMILES): CCN(CC)S(=O)(=O)N1CCC(C(=O)NCC2COc3ccccc3O2)CC1
InChIKey: QRRBNTKXVIFHSU-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 411.52, ALogP 1.24, HBA 5, HBD 1, PSA 88.18, QED 0.73
Compound (SMILES): Cl.O=C(CCN1Cc2ccccc2C1)c1ccc2c(c1)OCCO2
InChIKey: PIYVERAPOAZRBM-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 309.37, ALogP 3.05, HBA 4, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): O=C(N1CCC(n2nc(-c3ccccc3)oc2=O)CC1)C1(c2ccc(Cl)cc2)CC1
InChIKey: CREWBZNTQFJRTK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 423.9, ALogP 4.05, HBA 5, HBD 0, PSA 68.34, QED 0.63
Compound (SMILES): CCN1C(=O)/C(=C/C=C2/SCCN2C)SC1=S
InChIKey: WBOILOFIBGGYFC-MVTUOISNSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 286.45, ALogP 2.27, HBA 5, HBD 0, PSA 23.55, QED 0.57
Compound (SMILES): Cc1ccc(-c2ccc(=O)n(CC(=O)Nc3cccc(C(=O)N4CCN(C)CC4)c3)n2)cc1
InChIKey: ZRNDZCKDRSBFSE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 445.52, ALogP 2.25, HBA 6, HBD 1, PSA 87.54, QED 0.65
Compound (SMILES): CN1CCN(C(=S)NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1
InChIKey: AXKBRGLGTKIITM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 412.54, ALogP -0.03, HBA 6, HBD 1, PSA 82.19, QED 0.7
Compound (SMILES): NC(=O)c1ccsc1NC(=O)c1coc2ccccc2c1=O
InChIKey: OGYNCFIGSDEPCK-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 314.32, ALogP 2.21, HBA 5, HBD 2, PSA 102.4, QED 0.77
Compound (SMILES): Cc1ccc(C(=O)N(CCCN(C)C)c2nc3ccc(Cl)cc3s2)cc1C.Cl
InChIKey: LQNUHTIPORPMLC-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 401.96, ALogP 5.17, HBA 4, HBD 0, PSA 36.44, QED 0.57
Compound (SMILES): CC(C)(C)c1ccccc1NC(=O)c1c(O)c2cccc3c2n(c1=O)CC3
InChIKey: AIRGEBDQLAFEBV-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 362.43, ALogP 3.81, HBA 4, HBD 2, PSA 71.33, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)N/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)NC2CCS(=O)(=O)C2)cc1
InChIKey: JQSVJWDWKIOUGI-HMAPJEAMSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 509.54, ALogP 3.24, HBA 7, HBD 2, PSA 148.62, QED 0.28
Compound (SMILES): CCCn1c(-c2cccs2)nc2ccccc21
InChIKey: KVWROADNCYIZDV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 242.35, ALogP 4.17, HBA 3, HBD 0, PSA 17.82, QED 0.67
Compound (SMILES): Cc1cccc(CN2CCCC(C(=O)c3ccc(C(F)(F)F)cc3)C2)n1
InChIKey: STFJYSISTVLIAU-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 362.4, ALogP 4.5, HBA 3, HBD 0, PSA 33.2, QED 0.75
Compound (SMILES): CCN1CC2([N+](=O)[O-])C=CC(=O)C([N+](=O)[O-])(C1)C2CC(=O)c1ccccc1
InChIKey: QEYYRLFQAWSBIA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 373.37, ALogP 1.38, HBA 7, HBD 0, PSA 123.66, QED 0.42
Compound (SMILES): CN(C)C(=O)C1(c2ccccc2)CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: QSQSCHKVSYEVPH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 372.49, ALogP 2.5, HBA 3, HBD 0, PSA 57.69, QED 0.83
Compound (SMILES): CNc1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: HMRFBSJXLDMJAC-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 246.27, ALogP 0.21, HBA 5, HBD 3, PSA 92.91, QED 0.72
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)COC(=O)CCc2nc(O)c3ccccc3n2)cc1
InChIKey: SZPWAJWYWDXZFV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 407.47, ALogP 3.75, HBA 6, HBD 2, PSA 101.41, QED 0.6
Compound (SMILES): COC(=O)c1cc(NC2c3ncccc3C(=O)N2Cc2ccccc2)cc(C(=O)OC)c1
InChIKey: KYOYDVGDJGSSGE-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 431.45, ALogP 3.42, HBA 7, HBD 1, PSA 97.83, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCC(C(=O)NNCC(=O)Nc3cc(F)ccc3F)C2)cc1
InChIKey: ZFFCKTJQBMDDCR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 466.51, ALogP 1.93, HBA 5, HBD 3, PSA 107.61, QED 0.54
Compound (SMILES): N#C/C(=C/c1ccc(CNS(=O)(=O)c2ccccc2)o1)C(N)=O
InChIKey: JVXKSULQXWMRDS-FLIBITNWSA-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 331.35, ALogP 1.15, HBA 5, HBD 2, PSA 126.19, QED 0.61
Compound (SMILES): CC1CCCC(NC(=O)CCCn2c(=S)[nH]c3ccccc3c2=O)C1C
InChIKey: QFCMWBXCYIESJC-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 373.52, ALogP 3.78, HBA 4, HBD 2, PSA 66.89, QED 0.78
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccc(S(=O)(=O)N(C)C)c3)cc2)no1
InChIKey: KNQPKEVBCQQNTM-UHFFFAOYSA-N
Target: ADP-ribosylation factor GTPase-activating protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62848
Assay: PubChem BioAssay. Fluorescence polarization-based biochemical high throughput dose response screening assay to identify inhibitors of ADP-ribosylation factor GTPase activating protein 1 (ARFGAP1). (Class of assay: confirmatory) 
Measurement: IC50  46605 nM (pChEMBL 4.331999778747559)
Descriptors: MW 523.62, ALogP 2.16, HBA 8, HBD 3, PSA 150.71, QED 0.4
Compound (SMILES): CCc1ccc(-c2nc(CN3CCC(C(=O)NCc4ccc(F)cc4)CC3)c(C)o2)cc1
InChIKey: VHENOIKYYDCJNM-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  4460 nM (pChEMBL 5.35099983215332)
Descriptors: MW 435.54, ALogP 4.88, HBA 4, HBD 1, PSA 58.37, QED 0.57
Compound (SMILES): CC(NC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1)c1ccccc1
InChIKey: VFIALPUYBASCKA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 340.34, ALogP 2.92, HBA 6, HBD 1, PSA 103.2, QED 0.55
Compound (SMILES): COC(=O)c1ccccc1N=Nc1c(N)n[nH]c1N
InChIKey: DOAWSVWPYCYVDI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 260.26, ALogP 1.78, HBA 7, HBD 3, PSA 131.74, QED 0.57
Compound (SMILES): CCn1cc([N+](=O)[O-])c(C(=O)N2N=C(c3cccc4ccccc34)CC2c2ccccc2O)n1
InChIKey: DDHXAPCCOMTKHJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 455.47, ALogP 4.66, HBA 7, HBD 1, PSA 113.86, QED 0.35
Compound (SMILES): CCN(CC)C(=O)c1cc(Cl)ccn1
InChIKey: RXQILWMQVLDJJG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 212.68, ALogP 2.22, HBA 2, HBD 0, PSA 33.2, QED 0.77
Compound (SMILES): O=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)Nc1nc2c(s1)CCCC2
InChIKey: VGUPKMONIYFBLG-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 411.57, ALogP 3.05, HBA 6, HBD 1, PSA 79.37, QED 0.82
Compound (SMILES): C=CCNC(=O)c1cc2c(=O)n3ccccc3nc2s1
InChIKey: XMUGRPOELPVXTE-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 285.33, ALogP 1.82, HBA 5, HBD 1, PSA 63.47, QED 0.75
Compound (SMILES): Cc1ccc(C(C(=O)NCc2ccco2)N(C(=O)CNC(=O)c2cccs2)c2ccccc2C)cc1
InChIKey: ZKCKMCAVICLBMA-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 501.61, ALogP 4.78, HBA 5, HBD 2, PSA 91.65, QED 0.35
Compound (SMILES): C=CCOc1ccc(CN(C)Cc2nc(O)c3ccc(C(F)(F)F)cc3n2)cc1
InChIKey: RJBKJWQOGJJOPG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 403.4, ALogP 4.55, HBA 5, HBD 1, PSA 58.48, QED 0.59
Compound (SMILES): N#C/C(=C(/O)COc1ccccc1)c1nnc2n1CCCCC2
InChIKey: ZDFIAPSOOAXTIB-PFONDFGASA-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 310.36, ALogP 2.88, HBA 6, HBD 1, PSA 83.96, QED 0.69
Compound (SMILES): c1cc2c(cn1)cnc1cscc12
InChIKey: OHDFAXVXAMAICU-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15788
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1). (Class of assay: confirmatory) 
Measurement: IC50 = 15794 nM (pChEMBL 4.800000190734863)
Descriptors: MW 186.24, ALogP 2.84, HBA 3, HBD 0, PSA 25.78, QED 0.54
Compound (SMILES): COC(=O)c1cc2n(n1)CCN(Cc1ccccc1F)C2=O
InChIKey: MQSVICKTFXDDDG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 303.29, ALogP 1.46, HBA 5, HBD 0, PSA 64.43, QED 0.81
Compound (SMILES): CC(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12)n1cc(Cl)cn1
InChIKey: SRFXZBVHYQPYLN-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 484.95, ALogP 0.15, HBA 11, HBD 2, PSA 148.13, QED 0.41
Compound (SMILES): Cc1cccnc1NC(=O)Nc1ccccc1
InChIKey: IKDYBHFQQDWWKB-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 227.27, ALogP 3.03, HBA 2, HBD 2, PSA 54.02, QED 0.83
Compound (SMILES): CC1(C)NC(=O)N(CCCCOc2ccc(Cl)cc2C=O)C1=O
InChIKey: CTWSMHBQWNAPNO-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 338.79, ALogP 2.64, HBA 4, HBD 1, PSA 75.71, QED 0.47
Compound (SMILES): CCOC(=O)c1c(C(=O)OCC)c(C)n(N2C(=O)CSC2=S)c1C
InChIKey: YHHKGTMMDCCQAS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 370.45, ALogP 1.95, HBA 8, HBD 0, PSA 77.84, QED 0.58
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)cn2C)CC1
InChIKey: QWJGCDQGYXMDKA-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 460.56, ALogP 2.13, HBA 6, HBD 1, PSA 100.95, QED 0.74
Compound (SMILES): Br.O=C1SC(SC(=Nc2ccccc2)Nc2ccccc2)C(=O)N1c1ccccc1
InChIKey: SNAHNQDAIGSESF-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 419.53, ALogP 5.75, HBA 5, HBD 1, PSA 61.77, QED 0.43
Compound (SMILES): O=c1cc(N2CCCCC2)c(-c2ccccc2)nn1Cc1cccc(F)c1
InChIKey: GCZGNDLALFKWBY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 363.44, ALogP 4.09, HBA 4, HBD 0, PSA 38.13, QED 0.7
Compound (SMILES): COc1cc2c(C#N)c(N3CCCCC3)nc(N)c2c(N)n1
InChIKey: VTNZUROOVLDITC-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 298.35, ALogP 1.66, HBA 7, HBD 2, PSA 114.08, QED 0.87
Compound (SMILES): CC1CN(S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)CC(C)O1
InChIKey: DSGLJKKPVNWPNL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 317.37, ALogP -1.12, HBA 7, HBD 0, PSA 90.61, QED 0.69
Compound (SMILES): CC(C)(C)C(=O)NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIKey: KHLJQYQAIVTYDX-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 389.44, ALogP 3.4, HBA 4, HBD 2, PSA 53.6, QED 0.76
Compound (SMILES): CCc1nc2c(c(SC)nn2-c2ccccc2)c(N)c1C(=O)OC
InChIKey: YNFUUHPPMDSTDR-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 342.42, ALogP 3.07, HBA 7, HBD 1, PSA 83.03, QED 0.58
Compound (SMILES): O=C1NNC(c2ccccc2)=N/C1=C\c1ccco1
InChIKey: PPTRSIGIWWCUQL-XFXZXTDPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 253.26, ALogP 1.7, HBA 4, HBD 2, PSA 66.63, QED 0.8
Compound (SMILES): CN(C)c1nc(Oc2ccc(=O)n(-c3ccccc3)n2)nc(N2CCOCC2)n1
InChIKey: MYTPOLZXFSCNOV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 395.42, ALogP 1.11, HBA 10, HBD 0, PSA 98.5, QED 0.63
Compound (SMILES): CC(=O)CCc1c(O)nc2c(C)cccc2c1C
InChIKey: ZBQQMRRWZNQLOE-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 243.31, ALogP 3.08, HBA 3, HBD 1, PSA 50.19, QED 0.9
Compound (SMILES): CC1=CC(C)(C)N(C(=O)CSc2nnc(-c3ccccc3)o2)c2ccc(C)cc21
InChIKey: AYQGFKIZSAKEBZ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 405.52, ALogP 5.37, HBA 5, HBD 0, PSA 59.23, QED 0.55
Compound (SMILES): Cc1ccc2c(c1)c1c3n2CCN(CC(N)=O)C3CCC1
InChIKey: MYSUKBHPJBSYSG-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. PAX8: PAX8-dependent cytotoxicity Measured in Cell-Based System Using Plate Reader - 7054-06_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 12330 nM (pChEMBL 4.909999847412109)
Descriptors: MW 283.38, ALogP 2.13, HBA 3, HBD 1, PSA 51.26, QED 0.92
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C21C(=O)N(CN2CCOCC2)c2ccccc21
InChIKey: WNDDWIBUWGMRQW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 434.5, ALogP 1.93, HBA 7, HBD 1, PSA 108.89, QED 0.76
Compound (SMILES): CCC1CCCCN1C(=S)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: FYIZGUYXUWGGRN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 321.4, ALogP 2.87, HBA 4, HBD 1, PSA 75.48, QED 0.53
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)N2CCN(C(C)C(=O)Nc3ccccc3-c3ccccc3)CC2)cc1
InChIKey: XTIMEUIJQNRAIR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 491.66, ALogP 4.81, HBA 4, HBD 1, PSA 69.72, QED 0.51
Compound (SMILES): Cc1coc2cc3oc(=O)c4c(c3cc12)CCC4
InChIKey: FGMQQMRIDDBLDH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 240.26, ALogP 3.34, HBA 3, HBD 0, PSA 43.35, QED 0.57
Compound (SMILES): Oc1nc(Cc2ccccc2)nc2c1oc1ccccc12
InChIKey: JMQVNCVXXWGYTA-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 276.3, ALogP 3.67, HBA 4, HBD 1, PSA 59.15, QED 0.61
Compound (SMILES): CCn1c(O)c(N=Nc2ccc3ccccc3n2)c2ccccc21
InChIKey: XGWKBJCMGQNSHV-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 316.36, ALogP 5.33, HBA 5, HBD 1, PSA 62.77, QED 0.52
Compound (SMILES): Clc1ccc(-c2cn3cccnc3n2)cc1Cl
InChIKey: WOBQGTFLIRGWOE-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 264.12, ALogP 3.7, HBA 3, HBD 0, PSA 30.19, QED 0.67
Compound (SMILES): S=C(Nc1ccc2c(c1)OCCO2)Nc1ccc2c(c1)OCO2
InChIKey: HPIYQYYPCDEZBX-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.37, ALogP 3, HBA 5, HBD 2, PSA 60.98, QED 0.82
Compound (SMILES): Cc1oc(-c2ccccc2F)nc1C[S+]([O-])CC(=O)NCc1ccc2c(c1)OCO2
InChIKey: XHYFSGABAWEPAH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 430.46, ALogP 3.08, HBA 6, HBD 1, PSA 96.65, QED 0.58
Compound (SMILES): O=C(CSc1nc2ccccc2s1)NNC(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: YBFWHVRSKUASNH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 427.34, ALogP 4.55, HBA 5, HBD 3, PSA 83.12, QED 0.42
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)CN2CCN(c3cc(C)ccc3C)CC2)c1.Cl
InChIKey: XROIRWSRCVXIJY-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 411.55, ALogP 3.86, HBA 5, HBD 1, PSA 54.04, QED 0.71
Compound (SMILES): Cc1cc(NC(=O)c2c(F)cccc2Cl)n(-c2nc3ccccc3[nH]2)n1
InChIKey: GSJAVDQBOSAGQM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 369.79, ALogP 4.1, HBA 4, HBD 2, PSA 75.6, QED 0.57
Compound (SMILES): CC(C)N1C(=O)CC2(CC[N+](C)(CCOC(=O)C(c3ccccc3)c3ccccc3)CC2)C1=O.[I-]
InChIKey: YSSUWGLFUDTFJM-UHFFFAOYSA-M
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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 463.6, ALogP 3.76, HBA 4, HBD 0, PSA 63.68, QED 0.36
Compound (SMILES): Cc1ccc(C(=O)COC(=O)c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)cc1
InChIKey: XVUOIWIIQVGWAJ-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 4890 nM (pChEMBL 5.309999942779541)
Descriptors: MW 463.4, ALogP 4.1, HBA 8, HBD 1, PSA 158.75, QED 0.23
Compound (SMILES): COc1ccc(Cn2c(CCC(=O)N3CCN(c4ccccn4)CC3)nc3ncccc3c2=O)cc1
InChIKey: GGCXLVNOCFXBMS-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 484.56, ALogP 2.52, HBA 8, HBD 0, PSA 93.45, QED 0.4
Compound (SMILES): COc1ccc(C(=O)c2oc3ccc(Br)cc3c2NC(C)=O)cc1
InChIKey: WXAKWFRQGLOBMF-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 388.22, ALogP 4.39, HBA 4, HBD 1, PSA 68.54, QED 0.67
Compound (SMILES): O=C(NCc1ccco1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1
InChIKey: NFTRTJKHXGJMRK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 382.87, ALogP 3.04, HBA 4, HBD 1, PSA 79.62, QED 0.86
Compound (SMILES): Cc1ccccc1NC(=O)c1c(C)nc(SCC(=O)OCc2ccccc2)c(C#N)c1-c1ccc(F)cc1
InChIKey: QKJUOMJNYQOOBH-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 525.61, ALogP 6.46, HBA 6, HBD 1, PSA 92.08, QED 0.21
Compound (SMILES): CC(=O)N1CCCc2cc(S(=O)(=O)CCC(=O)N3CCN(c4cccc(C)c4)C(C)C3)ccc21
InChIKey: IQQGVWIQIVVVAP-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 483.63, ALogP 3.2, HBA 5, HBD 0, PSA 78, QED 0.65
Compound (SMILES): COc1cccc(/C=C/c2ccc3ccccc3n2)c1OC(C)=O
InChIKey: APIFINQJILNNHK-ACCUITESSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 319.36, ALogP 4.34, HBA 4, HBD 0, PSA 48.42, QED 0.53
Compound (SMILES): CC(C)n1cnc2cc(NCc3ccco3)ccc21.Cl
InChIKey: GNTOJWAABRKPPR-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 255.32, ALogP 3.82, HBA 4, HBD 1, PSA 42.99, QED 0.77
Compound (SMILES): COc1ccc(-c2csc(/C(C#N)=C\c3ccc(OC)c([N+](=O)[O-])c3)n2)cc1
InChIKey: OCSIHPVXUPPVEA-DHDCSXOGSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 393.42, ALogP 4.8, HBA 7, HBD 0, PSA 98.28, QED 0.34
Compound (SMILES): CCOc1ccc2nc(Cl)c(C3CC(c4ccco4)=NN3S(=O)(=O)c3ccccc3)cc2c1
InChIKey: OUDHAZUCSJDCFC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 481.96, ALogP 5.42, HBA 6, HBD 0, PSA 85, QED 0.34
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCC(=O)N3CCC4(CC3)OCCO4)c3ccccc3c2=O)cc1Cl
InChIKey: VSXNJKNOLOAQKG-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 512.95, ALogP 2.14, HBA 8, HBD 1, PSA 111.99, QED 0.56
Compound (SMILES): COc1ccc(C(=O)Nc2ccncc2)cc1OC
InChIKey: LUIFDCUGXBPAIW-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 258.28, ALogP 2.35, HBA 4, HBD 1, PSA 60.45, QED 0.91
Compound (SMILES): COc1ccc(COCC(O)CN2CCC(CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1OC.Cl
InChIKey: NPYKRISMGXCHRP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 518.61, ALogP 3.74, HBA 7, HBD 1, PSA 88.54, QED 0.41
Compound (SMILES): Cc1ccccc1N/C(SCc1cccc(Br)c1)=C(/C#N)C(N)=O
InChIKey: RBGCGOVAQFWWJE-OBGWFSINSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct 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 402.32, ALogP 4.32, HBA 4, HBD 2, PSA 78.91, QED 0.56
Compound (SMILES): CCOC(=O)C1CCN(C2CCN(C(=O)c3oc4c(C)c(C)ccc4c3C)CC2)CC1
InChIKey: KSPOSLBIKHXOFS-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 426.56, ALogP 4.24, HBA 5, HBD 0, PSA 62.99, QED 0.68
Compound (SMILES): O=C(O)c1nc(NCc2ccccc2)ncc1Cl
InChIKey: RADJBUZJOJNGEO-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 263.68, ALogP 2.44, HBA 4, HBD 2, PSA 75.11, QED 0.89
Compound (SMILES): CC(C)(C)C(=O)NC(=S)N1CCc2ccccc21
InChIKey: NDVCIWWHZUCNFZ-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 262.38, ALogP 2.5, HBA 2, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): Clc1ccc(CSc2nnc(-c3cccnc3)n2Cc2ccco2)c(Cl)c1
InChIKey: YEEMMWPOAWHNOS-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 417.32, ALogP 5.58, HBA 6, HBD 0, PSA 56.74, QED 0.38
Compound (SMILES): COCCSc1ccccc1C(=O)NCCc1ccccc1
InChIKey: HTNNUNHVTBORPU-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen assay for STAT3 activators: cell-based high throughput assay to measure STAT1 activation. (Class of assay: confirmatory) [Related pubchem assays: 1267, 871, 932, 1309, 1318 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 315.44, ALogP 3.4, HBA 3, HBD 1, PSA 38.33, QED 0.6
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc(O)c3c(n2)CCC3)cc1C
InChIKey: YYIYXEPVLATWBB-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 329.43, ALogP 3.02, HBA 5, HBD 2, PSA 75.11, QED 0.67
Compound (SMILES): CN(C)CCOc1ccc(Cl)cc1C(C)(C)C.O=C(O)C(=O)O
InChIKey: XSOWAAHXHRWQCS-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 255.79, ALogP 3.58, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CCn1c(CNc2ccc(Cl)cc2)nnc1SCc1ccc(Cl)cc1
InChIKey: BKDOYQAYQBPWCW-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 393.34, ALogP 5.51, HBA 5, HBD 1, PSA 42.74, QED 0.54
Compound (SMILES): COc1cccc(NC(=O)Nc2nnc(N3CCCCC3C)s2)c1
InChIKey: JJFHYFRHANDDTO-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 347.44, ALogP 3.57, HBA 6, HBD 2, PSA 79.38, QED 0.88