lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc(Oc2cccc(OCCCn3cncn3)c2)cc1
InChIKey: FHAGGGNBDKEMMD-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 295.34, ALogP 3.54, HBA 5, HBD 0, PSA 49.17, QED 0.63
Compound (SMILES): COc1cccc(-c2nnc(SCc3cc(=O)c4cc(Cl)ccc4[nH]3)[nH]2)c1
InChIKey: NVVCADUIVFGRHX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 398.88, ALogP 4.27, HBA 5, HBD 2, PSA 83.66, QED 0.49
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=S)NC(=O)CC(C)C)cc1
InChIKey: LZRXPVLBGAWMLU-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 371.53, ALogP 2.58, HBA 4, HBD 2, PSA 78.51, QED 0.72
Compound (SMILES): O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCCc2ccccc21
InChIKey: ARKZFGVHWYLWOF-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 384.5, ALogP 3.45, HBA 3, HBD 0, PSA 57.69, QED 0.81
Compound (SMILES): NC(Cc1ccc([N+](=O)[O-])cc1)=NOC(=O)C1CCCCC1
InChIKey: QFLNZRORBSKESD-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 305.33, ALogP 2.53, HBA 5, HBD 1, PSA 107.82, QED 0.3
Compound (SMILES): CN1/C(=C\C=O)C(C)(C)c2ccccc21
InChIKey: GCECACVNILMTRD-WQLSENKSSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 201.27, ALogP 2.5, HBA 2, HBD 0, PSA 20.31, QED 0.51
Compound (SMILES): CC(=O)c1c(C)nc(-c2ccc(Cl)cc2)nc1N
InChIKey: MEYDQTXPLFHAEL-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 261.71, ALogP 2.89, HBA 4, HBD 1, PSA 68.87, QED 0.84
Compound (SMILES): Cc1ccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])s2)cc1
InChIKey: PAPXKRBBIRBYGN-SOFGYWHQSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 288.33, ALogP 3.62, HBA 4, HBD 1, PSA 72.24, QED 0.53
Compound (SMILES): O=C(CCS(=O)(=O)Cc1ccccc1)Nc1ncc([N+](=O)[O-])s1
InChIKey: ZRGWZLULKVTFGU-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 355.4, ALogP 1.99, HBA 7, HBD 1, PSA 119.27, QED 0.6
Compound (SMILES): CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COc1cccc2cccnc12
InChIKey: VZELEVCSLRBHEE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 451.52, ALogP 3.89, HBA 7, HBD 1, PSA 82.15, QED 0.53
Compound (SMILES): CCOc1ccc(NC(C)c2cc(Cl)ccc2O)cc1
InChIKey: FRNYXYVRARGLIN-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 291.78, ALogP 4.62, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): COc1ccc(O)c(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)c1
InChIKey: HIPITHDKRGMZOH-MHWRWJLKSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 357.46, ALogP 3.8, HBA 5, HBD 1, PSA 49.77, QED 0.67
Compound (SMILES): Cc1nc2sc(C(N)=O)c(N)c2c(-c2ccc(Br)cc2)c1C(=O)Nc1ccc(Cl)cc1
InChIKey: VFWAYABEXPFYFI-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 515.82, ALogP 5.62, HBA 5, HBD 3, PSA 111.1, QED 0.33
Compound (SMILES): COc1cccc(-c2nn3c(C)cc(C)nc3c2C(=O)O)c1
InChIKey: WGISMRMFVNLHTL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 297.31, ALogP 2.72, HBA 5, HBD 1, PSA 76.72, QED 0.8
Compound (SMILES): O=C1C2=C(CCCC2)C(=O)N1CNc1ccccc1
InChIKey: MWVRYWBFQRZLCD-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 256.3, ALogP 2.3, HBA 3, HBD 1, PSA 49.41, QED 0.84
Compound (SMILES): O=C(CN1c2cccc3cccc(c23)S1(=O)=O)N1CCOCC1
InChIKey: YOSLWDWLSVJQDW-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 332.38, ALogP 1.21, HBA 4, HBD 0, PSA 66.92, QED 0.83
Compound (SMILES): Cc1cccc(CN2CCN(C(S)=Nc3ccccc3)CC2)c1
InChIKey: CKRMQYHBRMOFPX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 325.48, ALogP 3.73, HBA 2, HBD 1, PSA 18.84, QED 0.53
Compound (SMILES): CC(C)(CO)N=C(S)NCc1ccco1
InChIKey: ZAYMMMBEABZMRV-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 228.32, ALogP 1.43, HBA 3, HBD 3, PSA 57.76, QED 0.41
Compound (SMILES): Cc1ccc(C(=O)Nc2nnc(-c3ccco3)o2)cc1
InChIKey: YWVPGMVSJHJYKJ-UHFFFAOYSA-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 269.26, ALogP 2.89, HBA 5, HBD 1, PSA 81.16, QED 0.79
Compound (SMILES): COC(=O)C1=C(C)NC(=O)/C1=C\c1cc(C)n(-c2c(C)cccc2C)c1C
InChIKey: ZLQGFXVCBBCBJQ-WQRHYEAKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 364.45, ALogP 3.67, HBA 4, HBD 1, PSA 60.33, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)c2cnc(C)cn2)c2ncccc12
InChIKey: VUDQKIUBSVHXEZ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 294.31, ALogP 2.59, HBA 5, HBD 1, PSA 77, QED 0.8
Compound (SMILES): O=C(O)c1cn(Cc2ccccc2)nc1-c1cccnc1
InChIKey: IATVJFJAXPSEFH-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 279.3, ALogP 2.69, HBA 4, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): Cc1oncc1-c1csc(-c2ccccc2)n1
InChIKey: DXNKVFULNYRCOG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 242.3, ALogP 3.77, HBA 4, HBD 0, PSA 38.92, QED 0.69
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)cc21
InChIKey: DIPYPJQGIVRWJK-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 517.54, ALogP 2.14, HBA 8, HBD 1, PSA 118.38, QED 0.55
Compound (SMILES): CC[C@]1(O)CC(O[C@@H]2CC(N(C)C)C(O)C(C)O2)c2c(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)C1C(=O)OC
InChIKey: ZJBMQVPEJHVSQA-UGFJAMMYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 585.61, ALogP 1.86, HBA 12, HBD 5, PSA 183.29, QED 0.22
Compound (SMILES): COc1cccc(N2C(=O)NC(=O)/C(=C/c3ccc4c(c3)Cc3ccccc3-4)C2=O)c1
InChIKey: CQCOFKICZPMFBA-UUYOSTAYSA-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 410.43, ALogP 3.93, HBA 4, HBD 1, PSA 75.71, QED 0.41
Compound (SMILES): CCC1(CC)Nc2ccccc2C(=O)N1c1ccc(OC)cc1
InChIKey: SFNQOGDRQDZZFF-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 310.4, ALogP 4.28, HBA 3, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(C(OC(=O)c3ccccc3[N+](=O)[O-])(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIKey: XDJWAOUGFANZTF-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 562.44, ALogP 5.88, HBA 6, HBD 1, PSA 115.61, QED 0.17
Compound (SMILES): COc1cccc(-c2nc(N3CCNCC3)c3ccccc3n2)c1
InChIKey: CKXCKYOFERQQHZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.4, ALogP 2.72, HBA 5, HBD 1, PSA 50.28, QED 0.8
Compound (SMILES): COc1ccccc1OCc1nnc(SCC(=O)c2cc(Cl)ccc2OC)o1
InChIKey: DXXCQKDBZPLXDA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 420.87, ALogP 4.29, HBA 8, HBD 0, PSA 83.68, QED 0.37
Compound (SMILES): Cc1ccc(C)c(CSc2nc3ccncc3n2CC(=O)Nc2ccc(N(C)C)cc2)c1
InChIKey: XFCAHEHSUGTJRA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 445.59, ALogP 5.05, HBA 6, HBD 1, PSA 63.05, QED 0.4
Compound (SMILES): CCOc1ccc(CC(=O)Nc2ccc3c(c2)N(C)C(=O)c2ccccc2S3)cc1OCC
InChIKey: XFJIQUIUICXSCY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 462.57, ALogP 5.41, HBA 5, HBD 1, PSA 67.87, QED 0.51
Compound (SMILES): CC(C)c1ccc(NC(=O)CSc2nc(O)c3c(n2)CCC3)cc1
InChIKey: SGTPYFLZSSZMEJ-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 343.45, ALogP 3.53, HBA 5, HBD 2, PSA 75.11, QED 0.64
Compound (SMILES): Cc1ccc(-c2nc(SCC(=O)N(C)C3CCS(=O)(=O)C3)[nH]c2-c2ccc(C)cc2)cc1
InChIKey: HHFSBZJZAZOLMF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 469.63, ALogP 4.1, HBA 5, HBD 1, PSA 83.13, QED 0.55
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)n(CCC(=O)NCCc2ccccc2)c1C
InChIKey: MCMXHURKOSJDPJ-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 404.51, ALogP 4.39, HBA 4, HBD 1, PSA 60.33, QED 0.54
Compound (SMILES): Cc1cc(C(=O)OCC(=O)NC(=O)c2cccn2C)c2ccccc2n1
InChIKey: LFEWCIUUNBUVRC-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. FRET-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify epi-absorbance assay artifacts. (Class of assay: confirmatory) 
Measurement: IC50 = 2296 nM (pChEMBL 5.639999866485596)
Descriptors: MW 351.36, ALogP 2, HBA 6, HBD 1, PSA 90.29, QED 0.73
Compound (SMILES): COCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccc(N(C)C)cc1)C2
InChIKey: HQHHJJROIRFRHV-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 370.45, ALogP 3.11, HBA 5, HBD 1, PSA 71.63, QED 0.62
Compound (SMILES): COc1ccc(Nc2nc(C(=O)NCc3ccco3)cs2)cc1
InChIKey: FHBRFLAOVYMCJT-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 329.38, ALogP 3.42, HBA 6, HBD 2, PSA 76.39, QED 0.72
Compound (SMILES): O=C(Nc1ccccc1)OCCCc1ccccc1
InChIKey: OOKMUPQNYCIXMA-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 255.32, ALogP 3.87, HBA 2, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): O=c1cc(O)sc(-c2ccc(Cl)cc2)n1
InChIKey: NJIUCUXWCRLDPC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 239.68, ALogP 2.53, HBA 4, HBD 1, PSA 50.19, QED 0.83
Compound (SMILES): O=C1C(Cl)=C(N2CCOCC2)C(=O)N1c1c(Cl)cccc1Cl
InChIKey: ZDATVLJPIWOPNL-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.61, ALogP 2.65, HBA 4, HBD 0, PSA 49.85, QED 0.76
Compound (SMILES): Cc1cc(C)nc(SCc2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)o2)n1
InChIKey: SYCJULUKASQSSB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 489.93, ALogP 5.17, HBA 8, HBD 1, PSA 93.8, QED 0.36
Compound (SMILES): CCc1ccc(C(=O)Nc2ccc3nc(C)ccc3c2)cc1
InChIKey: GQHRBYLNFWZBQX-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 = 10100 nM (pChEMBL 5)
Descriptors: MW 290.37, ALogP 4.36, HBA 2, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): COc1ccc(CC(=O)c2ccccc2C(=O)O)cc1
InChIKey: PEWMZUHFZYJLGK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 270.28, ALogP 2.82, HBA 3, HBD 1, PSA 63.6, QED 0.85
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1sc2c(c1C#N)CCC2
InChIKey: MVXYSZHPBXAOFV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 328.39, ALogP 3.38, HBA 5, HBD 1, PSA 71.35, QED 0.93
Compound (SMILES): Cc1cc[n+](CC(=O)c2ccc(NC(=O)c3ccccc3)cc2)c2ccccc12.[Br-]
InChIKey: VVLQPWDYEYZTRR-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 381.46, ALogP 4.57, HBA 2, HBD 1, PSA 50.05, QED 0.41
Compound (SMILES): O=S(=O)(Oc1ccc(C(=S)N2CCOCC2)cc1)c1ccc(Cl)cc1
InChIKey: RZDUGIPQHGPERI-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 397.91, ALogP 3.12, HBA 5, HBD 0, PSA 55.84, QED 0.58
Compound (SMILES): COc1ccc(NC2CCN(CCc3ccccc3)CC2)c(OC)c1
InChIKey: FRBOSQJLOCHVIY-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 = 7882.6 nM (pChEMBL 5.099999904632568)
Descriptors: MW 340.47, ALogP 3.82, HBA 4, HBD 1, PSA 33.73, QED 0.83
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2cccc(OC)c2)cc1
InChIKey: BMFPEWIIBMVNKB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 307.37, ALogP 2.89, HBA 4, HBD 1, PSA 64.63, QED 0.89
Compound (SMILES): O=C(Nc1nccc(-c2cccs2)n1)c1cccs1
InChIKey: AZPDTMBAEFJXAF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 287.37, ALogP 3.52, HBA 5, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): CCCCn1c(SCC(=O)N2CCC(C)CC2)nc2ccsc2c1=O
InChIKey: AHVKTIGDXSQSKU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 379.55, ALogP 3.61, HBA 6, HBD 0, PSA 55.2, QED 0.57
Compound (SMILES): C/C=C(\C)c1nnc(NC(=O)c2ccco2)s1
InChIKey: YXUYSGKSNQCRGO-XVNBXDOJSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 249.29, ALogP 2.81, HBA 5, HBD 1, PSA 68.02, QED 0.91
Compound (SMILES): O=C(COc1ccccc1-c1ccccc1)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIKey: PKMOFGHNMCVKPC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 462.53, ALogP 4.44, HBA 5, HBD 2, PSA 97.64, QED 0.38
Compound (SMILES): CCOC(=O)C1(CCc2ccccc2)CCN(Cc2cccc3cnccc23)CC1
InChIKey: SQFKLUZIGMYIQQ-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 402.54, ALogP 5.01, HBA 4, HBD 0, PSA 42.43, QED 0.52
Compound (SMILES): CCc1cc(Cl)c(OC)c(C(=O)NC[C@H]2CCN(CC)C2)c1O
InChIKey: RKXSQHTWNMDLJM-LLVKDONJSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 340.85, ALogP 2.69, HBA 4, HBD 2, PSA 61.8, QED 0.84
Compound (SMILES): CC(C)(C)c1ccc(-n2ncc3c2CCCC3NC(=O)C2(C(N)=O)CC2)cc1
InChIKey: WZONZCIKEIFKDZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 380.49, ALogP 2.93, HBA 4, HBD 2, PSA 90.01, QED 0.8
Compound (SMILES): CCOC(=O)c1c(C)c(C(=O)NCc2ccccn2)c(C)n1C
InChIKey: VXKIUCVVEYEGPX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 315.37, ALogP 2.14, HBA 5, HBD 1, PSA 73.22, QED 0.86
Compound (SMILES): O=C(NC1CCCCCC1)c1ccc(=O)n(Cc2ccccc2)n1
InChIKey: QXCBZAWWJBIJPM-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 325.41, ALogP 2.74, HBA 4, HBD 1, PSA 63.99, QED 0.88
Compound (SMILES): CC1CCCN(c2cc(N(C)CCO)c([N+](=O)[O-])c3nonc23)C1
InChIKey: BWVGPYGHCGTTHG-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  12252 nM (pChEMBL 4.9120001792907715)
Descriptors: MW 335.36, ALogP 1.8, HBA 8, HBD 1, PSA 108.77, QED 0.65
Compound (SMILES): COCCn1c(C)cc(C2=NN=C(Nc3ccc(F)cc3)SC2)c1C
InChIKey: NDPRWJYTBHWAPO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 360.46, ALogP 3.81, HBA 6, HBD 1, PSA 50.91, QED 0.88
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1P(=O)(N1CCOCC1)N(C)C(c1ccccc1)=N2
InChIKey: BVIGOWRPYONRFZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 421.44, ALogP 3.36, HBA 5, HBD 0, PSA 62.96, QED 0.61
Compound (SMILES): CCOc1ccccc1CNC(=O)Cn1nc(C)c2c(C)n(-c3ccc(C)cc3)nc2c1=O
InChIKey: KQCBYLYYRKLTPM-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 445.52, ALogP 3.22, HBA 7, HBD 1, PSA 91.04, QED 0.47
Compound (SMILES): Cc1onc(-c2ccc3c(c2)OCO3)c1-c1ccc2[nH]ccc2c1
InChIKey: OIYCAVUCZLACAW-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 318.33, ALogP 4.53, HBA 4, HBD 1, PSA 60.28, QED 0.59
Compound (SMILES): CN(C)CCCn1c(=S)[nH]c2ccccc2c1=O
InChIKey: UDWVTSOGRLGGFY-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 263.37, ALogP 2.01, HBA 4, HBD 1, PSA 41.03, QED 0.86
Compound (SMILES): CCCNS(=O)(=O)c1ccc(OCC(=O)OC)cc1
InChIKey: IIHFMFMYXFPAGI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 287.34, ALogP 0.93, HBA 5, HBD 1, PSA 81.7, QED 0.75
Compound (SMILES): CC1CC(C)CN(c2oc(-c3ccccc3Cl)nc2C#N)C1
InChIKey: RMGSHFLWPYKYIA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 315.8, ALogP 4.35, HBA 4, HBD 0, PSA 53.06, QED 0.83
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2sc3ccccc3c2Cl)c1)c1ccco1
InChIKey: YLJXOCIQQRJTNT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 396.86, ALogP 5.65, HBA 4, HBD 2, PSA 71.34, QED 0.47
Compound (SMILES): CCOC(=O)c1ccc(NS(=O)(=O)N2CCCCCC2)cc1
InChIKey: OSWTUQXVYBHGIW-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 326.42, ALogP 2.4, HBA 4, HBD 1, PSA 75.71, QED 0.84
Compound (SMILES): CCc1ccc2occ(CC(=O)Nc3ccc(C)c(C)c3)c2c1
InChIKey: SPMRDLRXHYYMBM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 307.39, ALogP 4.79, HBA 2, HBD 1, PSA 42.24, QED 0.75
Compound (SMILES): COc1ccccc1C(=O)OCc1cc(=O)n2nc(C3CCCCC3)sc2n1
InChIKey: QDPXABJMRUWAFM-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 399.47, ALogP 3.56, HBA 8, HBD 0, PSA 82.79, QED 0.61
Compound (SMILES): O=C(OC1CCc2ccccc2C1=O)c1ccccc1O
InChIKey: KBKCSNLMHHVGBM-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 282.3, ALogP 2.75, HBA 4, HBD 1, PSA 63.6, QED 0.86
Compound (SMILES): CCCCOC(=O)c1ccc(NC(=O)Nc2ccc(OC)c(OC)c2)cc1
InChIKey: CPPQMAVAROLTBI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 372.42, ALogP 4.3, HBA 5, HBD 2, PSA 85.89, QED 0.53
Compound (SMILES): CCOC(=O)C1CCN(S(=O)(=O)C(F)(F)c2nc3ccccc3s2)CC1
InChIKey: TXBMXXMUNIGHPA-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 404.46, ALogP 2.95, HBA 6, HBD 0, PSA 76.57, QED 0.72
Compound (SMILES): O=C(c1ccc2nc(N3CCCCC3)sc2c1)N1CCN(c2ccccn2)CC1
InChIKey: WWXGUANLVAIXOE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 407.54, ALogP 3.64, HBA 6, HBD 0, PSA 52.57, QED 0.66
Compound (SMILES): O=C(O)c1cnccc1O
InChIKey: CHCUBGPSZDGABM-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 139.11, ALogP 0.49, HBA 3, HBD 2, PSA 70.42, QED 0.59
Compound (SMILES): COc1ccc2ccccc2c1/C=C\C(=O)c1ccccc1
InChIKey: IUVAYOLBKVEQQG-SEYXRHQNSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 288.35, ALogP 4.74, HBA 2, HBD 0, PSA 26.3, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3oc(C)c(C(C)=O)c3c2)cc1
InChIKey: UNEUQRMWULZIFN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 359.4, ALogP 3.75, HBA 5, HBD 1, PSA 85.61, QED 0.7
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=O)c2cc(-c3cccs3)nn2-c2cccc(Cl)c2)c1
InChIKey: VGMIGXCDNGIWSA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 487.01, ALogP 4.76, HBA 6, HBD 1, PSA 84.3, QED 0.43
Compound (SMILES): COCc1n[nH]c2c1C(c1c(F)cccc1Cl)C(C#N)=C(N)O2
InChIKey: OWFZDMNTXFSBGZ-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 = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 334.74, ALogP 2.57, HBA 5, HBD 2, PSA 96.95, QED 0.9
Compound (SMILES): CCCSc1ncnc2c1oc1ccccc12
InChIKey: UNZYOAYVRNIAPC-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 244.32, ALogP 3.88, HBA 4, HBD 0, PSA 38.92, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc2ccccc2n1
InChIKey: JEFPDBUSJLRDRJ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 409.51, ALogP 3.97, HBA 4, HBD 1, PSA 79.37, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)o1
InChIKey: KTPVZAAOZCLGTA-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 382.44, ALogP 3.59, HBA 4, HBD 1, PSA 79.62, QED 0.75
Compound (SMILES): Cc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2C)c1
InChIKey: JMTREWREMVTXTO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 339.42, ALogP 2.97, HBA 5, HBD 1, PSA 63.99, QED 0.59
Compound (SMILES): c1ccc2c(NC3CC3)nc(-c3ccoc3)nc2c1
InChIKey: NLSDFRVYVAISOU-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 251.29, ALogP 3.46, HBA 4, HBD 1, PSA 50.95, QED 0.77
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(OC(=O)c3ccco3)c2)cc1
InChIKey: RSOPZEMSPQNKTO-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 337.33, ALogP 3.76, HBA 5, HBD 1, PSA 77.77, QED 0.57
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(NC(=S)NC(=O)Cc2ccccc2)cc1
InChIKey: KAHBTDGMUYLGIF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 377.49, ALogP 1.99, HBA 4, HBD 2, PSA 78.51, QED 0.78
Compound (SMILES): CC1CN(C(=O)C2CCCCC2)C(C)CN1C(=O)C1CCCCC1
InChIKey: XBBCGVBLJDTZFW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 334.5, ALogP 3.59, HBA 2, HBD 0, PSA 40.62, QED 0.77
Compound (SMILES): CCc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(C(C)(C)C)cc3)N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: MYGRUOCPDVHFGR-VMPREFPWSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: PUBCHEM_BIOASSAY: JMJD2A counterscreen for GASC1 inhibitors Measured in Biochemical System Using Plate Reader - 2043-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2123]
Measurement: AC50 = 9310 nM (pChEMBL 5.03000020980835)
Descriptors: MW 517.69, ALogP 6.74, HBA 3, HBD 1, PSA 74.68, QED 0.39
Compound (SMILES): COc1ccc(NC(=O)c2ccc3oc(=O)c(S(=O)(=O)c4ccc(F)cc4)cc3c2)cc1OC
InChIKey: KXSYBKYMMUJKRM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 483.47, ALogP 4.03, HBA 7, HBD 1, PSA 111.91, QED 0.33
Compound (SMILES): Cc1cccc(NC(=O)c2[nH]nc([N+](=O)[O-])c2Br)c1C
InChIKey: GMZBMDOUZLUAMY-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 339.15, ALogP 2.95, HBA 4, HBD 2, PSA 100.92, QED 0.66
Compound (SMILES): Cc1noc(C)c1C(=O)N1CCC[C@@]2(CCN(c3ccccn3)C2)C1
InChIKey: GEDXJGPXSZKKNW-IBGZPJMESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 340.43, ALogP 2.82, HBA 5, HBD 0, PSA 62.47, QED 0.84
Compound (SMILES): O=C(NC(=S)Nc1ccc(F)cc1)c1ccc2c(c1)OCCO2
InChIKey: YGFFRSMVZBWZAC-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT1 activation. (Class of assay: confirmatory) [Related pubchem assays: 871, 1262, 862, 932, 1316, 1306 ]
Measurement: EC50 = 1002 nM (pChEMBL 6)
Descriptors: MW 332.36, ALogP 2.72, HBA 4, HBD 2, PSA 59.59, QED 0.83
Compound (SMILES): Cc1ccc(C)c(C(NC(=O)COc2ccc(Cl)cc2[N+](=O)[O-])c2ccccc2)c1
InChIKey: ZEDKNEZVAMPCQK-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 424.88, ALogP 5.15, HBA 4, HBD 1, PSA 81.47, QED 0.42
Compound (SMILES): CC1CC(C)CN(C(=O)c2ccc3c(=O)n(Cc4ccc5c(c4)OCO5)c(=S)[nH]c3c2)C1
InChIKey: DJRSZCYEBAEORN-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 451.55, ALogP 3.95, HBA 6, HBD 1, PSA 76.56, QED 0.61