lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(C)c(O)c(S(=O)(=O)c3ccc(C)cc3)c2)cc1
InChIKey: UZOSWLSYFAVQSG-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 431.54, ALogP 3.95, HBA 5, HBD 2, PSA 100.54, QED 0.6
Compound (SMILES): CC(Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)Nc1sc2c(c1C(N)=O)CCC2
InChIKey: WWDBLFRXSZLAJH-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 492.55, ALogP 4.93, HBA 6, HBD 2, PSA 97.97, QED 0.38
Compound (SMILES): O=C1NC(=O)C2(Cc3c(nc4ccccn4c3=O)N3CCCCCC32)C(=O)N1Cc1ccccc1
InChIKey: UPCWTKFZPOUPRG-UHFFFAOYSA-N
Target: Bcl-2-like protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HD36
Assay: PUBCHEM_BIOASSAY: Isothermal titration calorimetry (ITC) with Bcl-B and compounds active in primary screen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1693]
Measurement: IC50  2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 471.52, ALogP 2.26, HBA 7, HBD 1, PSA 104.09, QED 0.58
Compound (SMILES): CNC(=O)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: IAJYLBKLXLQIIG-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 322.41, ALogP 2.95, HBA 2, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): COc1cc(NC(=O)CSc2nc3ccccc3n2-c2ccccc2)c(C)cc1[N+](=O)[O-]
InChIKey: BASPHMFTIXKEJO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 448.5, ALogP 4.98, HBA 7, HBD 1, PSA 99.29, QED 0.24
Compound (SMILES): COc1ccc(CCCc2nnc(SCC(=O)Nc3ccc(C)c(C)c3)o2)cc1
InChIKey: PKJYYOGRHWGJBE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 411.53, ALogP 4.6, HBA 6, HBD 1, PSA 77.25, QED 0.52
Compound (SMILES): CCOc1ccccc1Nc1nc(-c2sc(NC(=O)c3ccccc3)nc2C)cs1
InChIKey: DHKIZPIDZINAAO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 436.56, ALogP 5.97, HBA 7, HBD 2, PSA 76.14, QED 0.37
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1coc(=O)c(Br)c1
InChIKey: QXLZTCJIELSJOH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 362.99, ALogP 3.96, HBA 3, HBD 1, PSA 59.31, QED 0.88
Compound (SMILES): O=C(NCC(=O)N(Cc1ccccc1)C(C(=O)NC1CCCC1)c1ccncc1)c1ccco1
InChIKey: IAYDMDPMVMEKJV-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 460.53, ALogP 3.23, HBA 5, HBD 2, PSA 104.54, QED 0.51
Compound (SMILES): O=C(CCCCCn1c(=O)[nH]c2ccccc2c1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: WBNGFIWVYLVVFD-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 488.51, ALogP 3.62, HBA 5, HBD 1, PSA 78.41, QED 0.52
Compound (SMILES): Cn1ncc(S(=O)(=O)Cc2ccccc2)c(Cl)c1=O
InChIKey: LREJBNBHJVKDJA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 298.75, ALogP 1.41, HBA 5, HBD 0, PSA 69.03, QED 0.86
Compound (SMILES): COc1ccc(CN2CCN(C(=O)CC(C)C)CC2)c(OC)c1OC
InChIKey: WMXSHSWUBOZEEI-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 350.46, ALogP 2.4, HBA 5, HBD 0, PSA 51.24, QED 0.76
Compound (SMILES): Cc1cc(O)ccc1NC(=S)NC(=O)c1cncc(Br)c1
InChIKey: LOZLLJDHKUMHBN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 = 10471 nM (pChEMBL 4.980000019073486)
Descriptors: MW 366.24, ALogP 2.98, HBA 4, HBD 3, PSA 74.25, QED 0.56
Compound (SMILES): Cc1ccc(CNC(=O)c2ccc(C#CC(C)(C)O)s2)cc1
InChIKey: BJUUQGSRXAGNBS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 313.42, ALogP 3.11, HBA 3, HBD 2, PSA 49.33, QED 0.86
Compound (SMILES): Cc1ccccc1CN(c1ccc(C(=O)Nc2ccccc2C(=O)N2CCCC2)cc1)S(C)(=O)=O
InChIKey: ORBJVJIWZYJXJC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 491.61, ALogP 4.45, HBA 4, HBD 1, PSA 86.79, QED 0.53
Compound (SMILES): O=C(C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: YXPQTWBEQUCZLF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 499.04, ALogP 3.64, HBA 5, HBD 0, PSA 73.82, QED 0.55
Compound (SMILES): C=CCn1c(S)nnc1Cc1nc2cc(Cl)ccc2[nH]1
InChIKey: DGIYKLTZTCMAQI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 305.79, ALogP 2.87, HBA 5, HBD 2, PSA 59.39, QED 0.58
Compound (SMILES): CN(Cc1ccccc1)C(=S)NC(=O)c1cccs1
InChIKey: POBCTGOSZCHTDV-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: Giardia lamblia growth inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 290.41, ALogP 2.89, HBA 3, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): Cc1c(C)c2ccc(Oc3ccc([N+](=O)[O-])cc3C(F)(F)F)c(C)c2oc1=O
InChIKey: FNSJRPRFZPFEMP-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 393.32, ALogP 5.44, HBA 5, HBD 0, PSA 82.58, QED 0.34
Compound (SMILES): Clc1cccc(Cl)c1CONC=Nc1ncnc2sccc12
InChIKey: LEDKNQUOOFOANV-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  30286 nM (pChEMBL 4.519000053405762)
Descriptors: MW 353.23, ALogP 4.38, HBA 5, HBD 1, PSA 59.4, QED 0.32
Compound (SMILES): O=C(COc1ccccc1)N1CCN(C(=O)Cc2ccccc2)CC1
InChIKey: IHQWZWKAOKRICF-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 338.41, ALogP 1.98, HBA 3, HBD 0, PSA 49.85, QED 0.84
Compound (SMILES): Cc1ccc(/C=C2\C(=O)NC(=O)N(CCc3ccc(F)cc3)C2=O)o1
InChIKey: LFTCUIFQHWBJHX-XNTDXEJSSA-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 342.33, ALogP 2.43, HBA 4, HBD 1, PSA 79.62, QED 0.68
Compound (SMILES): Cc1c(NC(=O)Nc2ccccc2C(F)(F)F)sc2nc3n(c(=O)c12)CCC(C)CC3
InChIKey: DLNGOISIGNMGBM-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 450.49, ALogP 5.4, HBA 5, HBD 2, PSA 76.02, QED 0.55
Compound (SMILES): CCCCN1CN=C(Nc2nc3ccccc3o2)NC1
InChIKey: QJGHLOCOGMCHIH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 273.34, ALogP 2.22, HBA 6, HBD 2, PSA 65.69, QED 0.89
Compound (SMILES): CC1Cc2ccccc2N1S(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1
InChIKey: HAKNNTKWLQBGGH-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 400.49, ALogP 2.93, HBA 6, HBD 1, PSA 92.26, QED 0.68
Compound (SMILES): CC1CCCN(S(=O)(=O)c2ccc(Br)s2)C1
InChIKey: OPUFOLPIZQHECB-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 324.27, ALogP 2.93, HBA 3, HBD 0, PSA 37.38, QED 0.84
Compound (SMILES): O=C1C(Cl)=C(N2CCN(c3ncccn3)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: MCXDUIDMMNEJJE-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.7, ALogP 2.93, HBA 6, HBD 0, PSA 69.64, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)C2=C(O)C(=O)N(CC(C)O)C2c2cccc(F)c2)cc1
InChIKey: PRORNODJXXZFHF-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 369.39, ALogP 3.09, HBA 4, HBD 2, PSA 77.84, QED 0.79
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)CSc1nc2ncccc2o1
InChIKey: JQRADACGNNTWED-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 333.8, ALogP 3.92, HBA 5, HBD 1, PSA 68.02, QED 0.73
Compound (SMILES): NC(=O)c1ccsc1NC(=O)COC(=O)c1ccccc1NCc1ccco1
InChIKey: NOOHWBNBVKOPGW-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 399.43, ALogP 2.85, HBA 7, HBD 3, PSA 123.66, QED 0.5
Compound (SMILES): Nc1cc(Cl)cc(Cl)c1
InChIKey: UQRLKWGPEVNVHT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 162.02, ALogP 2.58, HBA 1, HBD 1, PSA 26.02, QED 0.58
Compound (SMILES): COc1ccc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCc2ccc(OC)c(OC)c2)cc1
InChIKey: VAGMOVAMBTYREN-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 485.54, ALogP 4.6, HBA 6, HBD 2, PSA 96.91, QED 0.38
Compound (SMILES): COc1ccc(C)cc1NC(=O)C12CCC(C)(C(=O)O1)C2(C)C
InChIKey: YCGJFIWFNGHVKJ-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 317.38, ALogP 3.06, HBA 4, HBD 1, PSA 64.63, QED 0.87
Compound (SMILES): CC1CCN(C(=O)CSc2nc(O)c3c[nH]nc3n2)CC1
InChIKey: FHKSCSVONFGGPH-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 307.38, ALogP 1.41, HBA 6, HBD 2, PSA 95, QED 0.66
Compound (SMILES): Cc1noc(C)c1COC(=O)c1cc(O)nc2ccccc12
InChIKey: GSYDZTQOXJWLIB-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 298.3, ALogP 2.9, HBA 6, HBD 1, PSA 85.45, QED 0.75
Compound (SMILES): O=C1C=CC=CC1=C1c2cc(O)c(O)cc2Oc2cc(O)c(O)cc21
InChIKey: KQHWRFPXTWPBDQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 336.3, ALogP 3.11, HBA 6, HBD 4, PSA 107.22, QED 0.37
Compound (SMILES): Cc1cc(NC(=O)CCC(=O)N(c2ccc(F)cc2)C2(C(=O)NC3CCCCC3)CCCC2)no1
InChIKey: YHJYORBLQQKRCN-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 484.57, ALogP 4.64, HBA 5, HBD 2, PSA 104.54, QED 0.57
Compound (SMILES): COc1ccc(Cl)cc1-c1nnc(S)n1Cc1ccccc1
InChIKey: NOOQIZVANABYFI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 331.83, ALogP 3.94, HBA 5, HBD 1, PSA 39.94, QED 0.74
Compound (SMILES): CN(C)Cc1cc(C(C)(C)C)cc(CNC2CCCCC2)c1O
InChIKey: PRTJCGANEKRDJW-UHFFFAOYSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 318.51, ALogP 4.17, HBA 3, HBD 2, PSA 35.5, QED 0.85
Compound (SMILES): O=C(O)CCc1nn2c3ccccc3n(Cc3ccccc3)c2nc1=O
InChIKey: ZBYCXZYQHUYERO-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 348.36, ALogP 2.11, HBA 6, HBD 1, PSA 89.49, QED 0.6
Compound (SMILES): O=C(Nc1nnc(S(=O)(=O)N2CCCCCC2)s1)c1ccccc1Cl
InChIKey: GLCYZPLMCFAEIQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 400.91, ALogP 3.01, HBA 6, HBD 1, PSA 92.26, QED 0.8
Compound (SMILES): Cc1nnc2n1-c1ccc(Br)cc1C(c1ccccc1Cl)=NC2
InChIKey: BUTCFAZTKZDYCN-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha2beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 387.67, ALogP 4.34, HBA 4, HBD 0, PSA 43.07, QED 0.62
Compound (SMILES): Cc1ccccc1OCCNc1cc(N2CCN(CCO)CC2)ccc1[N+](=O)[O-]
InChIKey: HLGGOSPQKXWACV-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 400.48, ALogP 2.51, HBA 7, HBD 2, PSA 91.11, QED 0.38
Compound (SMILES): CC(=O)Nc1ccc(SCC(=O)c2ccc(Br)s2)cc1
InChIKey: SRFUCLFMWNXHQL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 370.29, ALogP 4.44, HBA 4, HBD 1, PSA 46.17, QED 0.63
Compound (SMILES): Cn1c(CCNC(=O)c2ccco2)nc2cc(NC(=O)c3ccco3)ccc21
InChIKey: DXUVYXAVOLLDCZ-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 378.39, ALogP 2.98, HBA 6, HBD 2, PSA 102.3, QED 0.54
Compound (SMILES): NNC(=O)c1nn(-c2ccc(Cl)cc2)ccc1=O
InChIKey: VOJOOOJLMCKSPM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 264.67, ALogP 0.49, HBA 5, HBD 2, PSA 90.01, QED 0.47
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N(c2cccnc2)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1
InChIKey: IINWJFAHZBOVJC-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 488.55, ALogP 2.58, HBA 7, HBD 2, PSA 142.61, QED 0.52
Compound (SMILES): CCC(C)Oc1cccc(OCCCCN2C(=O)NC(C)(C)C2=O)c1
InChIKey: MBDXQBDAZGJIOA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 348.44, ALogP 3.35, HBA 4, HBD 1, PSA 67.87, QED 0.55
Compound (SMILES): O=C(/C=C\Nc1ccc2c(c1)OCO2)c1cccs1
InChIKey: XUZKALFVNNMUEJ-WAYWQWQTSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 273.31, ALogP 3.29, HBA 5, HBD 1, PSA 47.56, QED 0.69
Compound (SMILES): Cc1cc(C)nc(Sc2c(C)n[nH]c2C)n1
InChIKey: MQWJSMDNKNPJGH-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 234.33, ALogP 2.58, HBA 4, HBD 1, PSA 54.46, QED 0.81
Compound (SMILES): Cc1cc(C)n(-c2cc(-c3ccccc3)nc(C)n2)n1
InChIKey: AWDUQJNPFOLYTC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 264.33, ALogP 3.25, HBA 4, HBD 0, PSA 43.6, QED 0.71
Compound (SMILES): S=C(NCc1cccs1)Nc1ccccc1Cl
InChIKey: XHQCHKXLTVHDAN-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 282.82, ALogP 3.89, HBA 2, HBD 2, PSA 24.06, QED 0.84
Compound (SMILES): O=c1c(Cl)c(O)c2cccc3c4ccccc4n1c23
InChIKey: AKAADVKZLLNTSP-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 269.69, ALogP 3.4, HBA 3, HBD 1, PSA 41.71, QED 0.53
Compound (SMILES): Cc1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)S(=O)(=O)c2c(C)noc2C)cc1
InChIKey: YIFJRAODCKQRNW-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 457.51, ALogP 2.84, HBA 7, HBD 1, PSA 110.97, QED 0.58
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)c1ccc(Br)o1
InChIKey: QNVURQADUUTPFY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 306.12, ALogP 3.17, HBA 3, HBD 2, PSA 70.92, QED 0.76
Compound (SMILES): C=CCn1c(N)c(C(=O)NCC2CCCO2)sc1=S
InChIKey: LBMHYUPARPBHQJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 299.42, ALogP 1.96, HBA 6, HBD 2, PSA 69.28, QED 0.64
Compound (SMILES): COC(=O)c1oc2c(c1C)C1(CCC2)SCCS1
InChIKey: RKYQEGBHYNXNKE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 284.4, ALogP 3.34, HBA 5, HBD 0, PSA 39.44, QED 0.74
Compound (SMILES): CCN1CCN(C(=S)c2ccc(OCC(=O)NCc3ccccc3)cc2)CC1
InChIKey: IFUYIHTXPMRRFI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 397.54, ALogP 2.69, HBA 4, HBD 1, PSA 44.81, QED 0.73
Compound (SMILES): CCn1cc(S(=O)(=O)c2cc(C)cc(C)c2)c(=O)c2cc(F)c(N3CCCC3)cc21
InChIKey: RVEROTWHDXTPIY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 428.53, ALogP 4.21, HBA 5, HBD 0, PSA 59.38, QED 0.62
Compound (SMILES): CCCN1CCC2(CC1)NC(CO)(CO)CO2
InChIKey: RLQMJJFKXOXZRT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 244.33, ALogP -0.47, HBA 5, HBD 3, PSA 64.96, QED 0.62
Compound (SMILES): COC(=O)c1ccc(C2NC(C(=O)O)CS2)cc1
InChIKey: ASAYCBZOZLTZEN-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 267.31, ALogP 1.26, HBA 5, HBD 2, PSA 75.63, QED 0.8
Compound (SMILES): O=C(c1ccc(Br)s1)N1CCN(C/C=C/c2ccccc2)CC1
InChIKey: YUXOQMOFSAGSCF-QPJJXVBHSA-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 391.33, ALogP 3.98, HBA 3, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)c2ccc(C(=O)c3ccccc3)o2)cc1
InChIKey: CCRNXULVNNLQAN-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 321.33, ALogP 3.77, HBA 4, HBD 1, PSA 68.54, QED 0.73
Compound (SMILES): C=CCN1N=C(c2ccc(Cl)s2)CSC1=O
InChIKey: AOFWCRLSCLHNPT-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 272.78, ALogP 3.46, HBA 4, HBD 0, PSA 32.67, QED 0.79
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)c1ccc(Br)s1
InChIKey: IVYDVHNGOCPYNY-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 344.66, ALogP 4.14, HBA 2, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): Cc1nc(CSc2nsc(C)c2C#N)cs1
InChIKey: CQMDYUHWQPQXFN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 267.4, ALogP 3.38, HBA 6, HBD 0, PSA 49.57, QED 0.8
Compound (SMILES): CCSc1nnc(NC(=O)Cc2ccc(OC)c(OC)c2)s1
InChIKey: UGTRLUMCOXNRSE-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 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 339.44, ALogP 2.85, HBA 7, HBD 1, PSA 73.34, QED 0.62
Compound (SMILES): O=C(C1CCN(CCCc2ccccc2)CC1)N(CCc1ccccc1)Cc1ccccc1.O=C(O)C(=O)O
InChIKey: KGCHUBLWRIHHNR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 440.63, ALogP 5.6, HBA 2, HBD 0, PSA 23.55, QED 0.41
Compound (SMILES): CCC(Cc1ccccc1)n1c(=S)[nH]c2ccccc2c1=O
InChIKey: VWEKHUGVXIUUKR-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 310.42, ALogP 4.25, HBA 3, HBD 1, PSA 37.79, QED 0.73
Compound (SMILES): O=S(=O)(Cc1ccco1)Cc1nc(-c2ccc(Cl)cc2)cs1
InChIKey: ANIQAZSAUKZXAN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.85, ALogP 4.17, HBA 5, HBD 0, PSA 60.17, QED 0.69
Compound (SMILES): Cc1cc(N2CCCCC2)nc(SCC(=O)c2ccccc2)n1
InChIKey: FRSAVKSSBUBMDE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 327.45, ALogP 3.75, HBA 5, HBD 0, PSA 46.09, QED 0.48
Compound (SMILES): O=C(N/C=C/c1ccco1)OCc1ccccc1
InChIKey: VBOUZHOUJCXUAA-CMDGGOBGSA-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 243.26, ALogP 3.18, HBA 3, HBD 1, PSA 51.47, QED 0.9
Compound (SMILES): COc1ccc(-c2nnc3n2-c2ccccc2SC3)cc1OC.Cl
InChIKey: RZMGLXKOZLHFBY-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 325.39, ALogP 3.56, HBA 6, HBD 0, PSA 49.17, QED 0.74
Compound (SMILES): COC(=O)c1ccc2nc(-c3ccc4c(c3)OCO4)cn2c1
InChIKey: YZZJNADZPANXBT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 296.28, ALogP 2.52, HBA 6, HBD 0, PSA 62.06, QED 0.68
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)NCCCO)CCCC2)c1ccccc1
InChIKey: PFEWXAOXKFWVJE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 358.46, ALogP 2.99, HBA 4, HBD 3, PSA 78.43, QED 0.69
Compound (SMILES): Cc1cccc(OCCCCNCc2ccccc2)c1.O=C(O)C(=O)O
InChIKey: RGNJHGMQCHIEQU-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 269.39, ALogP 3.94, HBA 2, HBD 1, PSA 21.26, QED 0.73
Compound (SMILES): COc1ccc(NC(=O)N(C2CCCCC2)C2CCN(C(C)C)CC2)c(OC)c1
InChIKey: QXOOEJRUGPLEQA-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 = 706.3 nM (pChEMBL 6.150000095367432)
Descriptors: MW 403.57, ALogP 4.74, HBA 4, HBD 1, PSA 54.04, QED 0.75
Compound (SMILES): CC1(C)CCC(C)(C)c2c1ccc(O)c2Cc1c(O)ccc2c1C(C)(C)CCC2(C)C
InChIKey: INPPHCDHMWZOBY-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 420.64, ALogP 7.39, HBA 2, HBD 2, PSA 40.46, QED 0.53
Compound (SMILES): CN(C1CCCCC1)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)NCCN1CCCC1)cn2C
InChIKey: GGIUENGWBLSEIV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 474.63, ALogP 2.32, HBA 6, HBD 1, PSA 91.72, QED 0.67
Compound (SMILES): Cc1ccc2oc(-c3cccc(NC(=S)NC(=O)/C=C/c4ccco4)c3)nc2c1
InChIKey: LCXAYPBAORTTBI-CSKARUKUSA-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 403.46, ALogP 4.92, HBA 5, HBD 2, PSA 80.3, QED 0.37
Compound (SMILES): O=C(CSc1nnc(-c2cccs2)o1)OCc1ccccc1
InChIKey: ADALEMIOKPTZMK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 332.41, ALogP 3.63, HBA 7, HBD 0, PSA 65.22, QED 0.51
Compound (SMILES): N#Cc1cn(CC(=O)N2CCc3ccccc3C2)c2ccccc12
InChIKey: JSBZKIYRGTWTCQ-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 315.38, ALogP 3.1, HBA 3, HBD 0, PSA 49.03, QED 0.73
Compound (SMILES): CN(C)CCn1c(NC(=O)c2ccc(Cl)cc2)nc2ccccc21
InChIKey: RTXRYXVOIBDWFR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 342.83, ALogP 3.5, HBA 4, HBD 1, PSA 50.16, QED 0.77
Compound (SMILES): Cc1cnc(O)c([N+](=O)[O-])c1
InChIKey: QAINEQVHSHARMD-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay to measure PERK inhibition. (Class of assay: confirmatory) [Related pubchem assays: 1416 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 154.12, ALogP 1, HBA 4, HBD 1, PSA 76.26, QED 0.48
Compound (SMILES): CCCC[C@@H]1C[C@H]1C(NC(=O)c1ccco1)c1ccc(C(=O)OC)cc1
InChIKey: DHEAPNBLTDUXFD-QNZPCDNOSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.43, ALogP 4.36, HBA 4, HBD 1, PSA 68.54, QED 0.71
Compound (SMILES): Cc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1
InChIKey: CMSFNGUCDZUPKY-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. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 318.38, ALogP 4.35, HBA 3, HBD 1, PSA 45.48, QED 0.78
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(C)cc2)n(CCC(=O)NCc2ccccc2)c1C
InChIKey: IZVYLSJIIYHYBY-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 404.51, ALogP 4.66, HBA 4, HBD 1, PSA 60.33, QED 0.56
Compound (SMILES): CCOC(S)=NC(=NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIKey: XQSJARGQOWESTP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 362.48, ALogP 3.45, HBA 3, HBD 1, PSA 68.09, QED 0.51