lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cn1cnc2c(cnn2-c2ccc(F)cc2)c1=O)N1CCN(c2ccccc2F)CC1
InChIKey: XIJDFPRJCCQNLN-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 450.45, ALogP 2.21, HBA 7, HBD 0, PSA 76.26, QED 0.48
Compound (SMILES): CC(C)c1n[nH]c2c1C(c1cccnc1)C(C#N)=C(N)O2
InChIKey: YMOULBFPSBIUPB-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 281.32, ALogP 2.15, HBA 5, HBD 2, PSA 100.61, QED 0.88
Compound (SMILES): O=C(O)c1cc2ccccc2c(N=Nc2cccnc2)c1O
InChIKey: WSKXEBUDSIDPQH-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 11385 nM (pChEMBL 4.940000057220459)
Descriptors: MW 293.28, ALogP 4.05, HBA 5, HBD 2, PSA 95.14, QED 0.71
Compound (SMILES): O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1ccc([N+](=O)[O-])o1
InChIKey: UQNMPZMKCQSVEQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 420.43, ALogP 3.4, HBA 6, HBD 1, PSA 108.93, QED 0.5
Compound (SMILES): O=[N+]([O-])c1ccccc1C1Nc2cccc3cccc(c23)N1
InChIKey: DZMBXEAGNIKWFQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 291.31, ALogP 4.28, HBA 4, HBD 2, PSA 67.2, QED 0.55
Compound (SMILES): CCOC(=O)C1=NOC2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)C12
InChIKey: QAJWGFBTDXAJQH-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 357.15, ALogP 1.8, HBA 6, HBD 0, PSA 85.27, QED 0.61
Compound (SMILES): Cc1cc(C)c(C(CC(=O)c2cccs2)C(C#N)C#N)c(C)c1
InChIKey: WGUXTEJRUXRZSE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 322.43, ALogP 4.69, HBA 4, HBD 0, PSA 64.65, QED 0.75
Compound (SMILES): O=c1oc(-c2cc3ccccc3o2)nc2sc3c(c12)CCCC3
InChIKey: YNVYCLOWNUHMBI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 323.37, ALogP 4.54, HBA 5, HBD 0, PSA 56.24, QED 0.52
Compound (SMILES): CCSc1nnc(NC(=O)c2cccnc2Cl)s1
InChIKey: QTURIKLYKRDXFN-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 300.8, ALogP 2.95, HBA 6, HBD 1, PSA 67.77, QED 0.53
Compound (SMILES): COc1cc(C2NC(C(=O)O)CS2)ccc1OCc1ccccc1C#N
InChIKey: DBBRVPMBYWUFIO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 370.43, ALogP 2.93, HBA 6, HBD 2, PSA 91.58, QED 0.81
Compound (SMILES): COc1ccc(-n2c(Cn3c(=O)sc4ccccc43)nnc2SCC(=O)N2CCCC2)cc1
InChIKey: GOBBEURIXPQVRT-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 481.6, ALogP 3.42, HBA 9, HBD 0, PSA 82.25, QED 0.38
Compound (SMILES): Cc1ccn2cc(CNC(=O)c3ccc(Br)o3)nc2c1
InChIKey: FHAHOKTXJULKKO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 334.17, ALogP 2.93, HBA 4, HBD 1, PSA 59.54, QED 0.8
Compound (SMILES): O=C(CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)N1CCOCC1
InChIKey: AXJJQOGJQSZOBB-QINSGFPZSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 410.95, ALogP 3.18, HBA 5, HBD 0, PSA 49.85, QED 0.55
Compound (SMILES): CCO[C@@H]1OC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)=C[C@H](c2ccc(Br)cc2)[C@H]1CCCO
InChIKey: UADHBLLUIWPXPO-NDDXJGTKSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 587.51, ALogP 4.27, HBA 7, HBD 1, PSA 80.7, QED 0.47
Compound (SMILES): CCC1CCCCN1c1cc(C)nc2cc(-c3cccc(C)c3)nn12
InChIKey: DHLLUTCBIJFEBI-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 334.47, ALogP 4.78, HBA 4, HBD 0, PSA 33.43, QED 0.69
Compound (SMILES): COc1ccc(-n2c(SCC(=O)NCCC(C)C)nc3ccsc3c2=O)cc1
InChIKey: LCZSLOQKGDMAMR-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 417.56, ALogP 3.71, HBA 7, HBD 1, PSA 73.22, QED 0.45
Compound (SMILES): CCOc1ccc(NC(S)=Nc2ccc(OC)cc2)cc1
InChIKey: FEGXAHGJWVINTD-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 302.4, ALogP 4.12, HBA 3, HBD 2, PSA 42.85, QED 0.5
Compound (SMILES): O=C(Cc1cccc2ccccc12)Nc1ccc(OC(F)F)c(Cl)c1
InChIKey: AWMVQNRNJPDXTM-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 361.77, ALogP 5.28, HBA 2, HBD 1, PSA 38.33, QED 0.67
Compound (SMILES): O=C(CSCC(=O)NCc1ccco1)NCc1ccco1
InChIKey: MLUQAINCAZSYBX-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 308.36, ALogP 1.54, HBA 5, HBD 2, PSA 84.48, QED 0.77
Compound (SMILES): CCCN=C(S)Nc1ccc(Cl)cc1Cl
InChIKey: YLYSFUUWZMSBLZ-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 263.19, ALogP 4.1, HBA 1, HBD 2, PSA 24.39, QED 0.48
Compound (SMILES): COc1ccccc1-c1c(C)nn2c(NCCN3CCCC3)cc(C)nc12
InChIKey: DCTMFPLSTADYCP-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 365.48, ALogP 3.53, HBA 6, HBD 1, PSA 54.69, QED 0.72
Compound (SMILES): COC(=O)c1c(NC(=O)C2CC=CCC2C(=O)O)sc(C(N)=O)c1C
InChIKey: XGWGLUQSFGODKH-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 3126 nM (pChEMBL 5.5)
Descriptors: MW 366.4, ALogP 1.55, HBA 6, HBD 3, PSA 135.79, QED 0.53
Compound (SMILES): COc1ccccc1N(CC(=O)NCCSCc1ccc(C)cc1)S(=O)(=O)c1ccccc1
InChIKey: GIFWPRXWUFMOIC-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 484.64, ALogP 4.25, HBA 5, HBD 1, PSA 75.71, QED 0.41
Compound (SMILES): Cc1cc(C)n(-c2nc(-c3ccc(Cl)cc3)cs2)n1
InChIKey: ZKFBEVONWLYVNU-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 289.79, ALogP 4.27, HBA 4, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): O=C(NCc1ccco1)C1CC(c2cccc([N+](=O)[O-])c2)=NO1
InChIKey: QURNKAMIGXLKCA-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 315.29, ALogP 2, HBA 6, HBD 1, PSA 106.97, QED 0.67
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)c2ccc(Br)s2)n1
InChIKey: FIRFIXUHZNMKTH-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 375.27, ALogP 3.33, HBA 6, HBD 1, PSA 68.29, QED 0.81
Compound (SMILES): N#Cc1c(O)nc(SCc2ccc(Cl)cc2)nc1-c1cccs1
InChIKey: JQXFFLCVJXGBDY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 359.86, ALogP 4.73, HBA 6, HBD 1, PSA 69.8, QED 0.54
Compound (SMILES): Cc1ccc2nc(-c3cccc(NS(C)(=O)=O)c3)cc(-c3ccccc3)c2c1
InChIKey: KQXKBCNHGQUWOB-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 388.49, ALogP 5.25, HBA 3, HBD 1, PSA 59.06, QED 0.52
Compound (SMILES): c1cncc(-c2nc3ccccn3c2Nc2ccc3c(c2)OCCO3)c1
InChIKey: DFGCDCBKYFONFC-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 344.37, ALogP 3.91, HBA 6, HBD 1, PSA 60.68, QED 0.61
Compound (SMILES): Cc1nc(Nc2ccncc2)c2oc3ccccc3c2n1
InChIKey: SLFHUCWLHRKVSG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 276.3, ALogP 3.82, HBA 5, HBD 1, PSA 63.84, QED 0.6
Compound (SMILES): CCOCC(=O)Nc1c(C(=O)Nc2ccc(OC)cc2OC)oc2ccccc12
InChIKey: PYRHGYJATOYGSI-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 398.42, ALogP 3.68, HBA 6, HBD 2, PSA 99.03, QED 0.6
Compound (SMILES): O=C(NC(=S)NCC1CCCO1)c1ccc(Br)o1
InChIKey: VXHMSMKPOKWEBN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 333.21, ALogP 1.83, HBA 4, HBD 2, PSA 63.5, QED 0.83
Compound (SMILES): CSc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c1
InChIKey: YHNMXXKQLSIUHU-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 408.52, ALogP 3.59, HBA 4, HBD 1, PSA 66.48, QED 0.77
Compound (SMILES): O=C(Nc1ccccc1N1CCCCC1)c1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIKey: YGCIVPQIGJJFNI-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists for GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2026, AID2809, AID2814, AID2815, AID2820, AID2822, AID2835, AID2836, AID485277, AID485278, AID485282, AID485283, AID485285, AID485286, AID485287, AID488947]
Measurement: IC50 = 1987.42 nM (pChEMBL 5.699999809265137)
Descriptors: MW 425.49, ALogP 4.73, HBA 4, HBD 1, PSA 69.72, QED 0.61
Compound (SMILES): Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1.[Ag+]
InChIKey: UEJSSZHHYBHCEL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 250.28, ALogP 0.86, HBA 5, HBD 2, PSA 97.97, QED 0.79
Compound (SMILES): CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1NCc1ccccc1
InChIKey: OIDBVEJFTWFVJI-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 351.41, ALogP 3.07, HBA 7, HBD 1, PSA 81.93, QED 0.69
Compound (SMILES): Cc1sc(NC(=O)CSc2ncn(-c3ccccc3)n2)nc1-c1ccccc1
InChIKey: GEVJAAAZBRRKTD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 407.52, ALogP 4.43, HBA 7, HBD 1, PSA 72.7, QED 0.48
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)Nc1cc(C)ccc1C)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: ANRGKJMSWHFGJS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 460.96, ALogP 6.1, HBA 4, HBD 1, PSA 60.33, QED 0.39
Compound (SMILES): c1cc2c3c(cccc3c1)C(N1CCCCCC1)=N2
InChIKey: DOVWXXSLEZPEOO-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 250.34, ALogP 4.11, HBA 2, HBD 0, PSA 15.6, QED 0.69
Compound (SMILES): COc1ccccc1-c1nc(C#N)c(N2CCN(c3cccc(Cl)c3)CC2)o1
InChIKey: XBJOCWCKOSPQTI-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 394.86, ALogP 4.2, HBA 6, HBD 0, PSA 65.53, QED 0.66
Compound (SMILES): Cc1ccccc1OCCSc1nc2ccccc2n1CCC(=O)O
InChIKey: FTDDTOVSYOMCTM-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 356.45, ALogP 3.99, HBA 5, HBD 1, PSA 64.35, QED 0.49
Compound (SMILES): CCc1cc(=O)oc2c(C)c(OC(C)C(=O)NC3CC(C)(C)NC(C)(C)C3)ccc12
InChIKey: ULQZQLDAONRPDL-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y256
Assay: PUBCHEM_BIOASSAY: Human Ras-Converting Enzyme Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 16950 nM (pChEMBL 4.769999980926514)
Descriptors: MW 414.55, ALogP 3.86, HBA 5, HBD 2, PSA 80.57, QED 0.73
Compound (SMILES): COc1ccc(CNC(=O)c2sc(=S)n(-c3ccc(OC)cc3)c2N)cc1
InChIKey: QIEMTSZIFPFOMP-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 = 18869.9 nM (pChEMBL 4.71999979019165)
Descriptors: MW 401.51, ALogP 3.8, HBA 7, HBD 2, PSA 78.51, QED 0.61
Compound (SMILES): Cc1cccc(-n2nnnc2SCC(=O)c2cc(C)n(Cc3ccco3)c2C)c1
InChIKey: ZOHFSEAGLLTEBW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 407.5, ALogP 4.01, HBA 8, HBD 0, PSA 78.74, QED 0.34
Compound (SMILES): c1csc(C2=Nn3c(nnc3-c3ccncc3)SC2)c1
InChIKey: VVZZLWGMXQRMPX-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 299.38, ALogP 2.76, HBA 7, HBD 0, PSA 55.96, QED 0.73
Compound (SMILES): CSc1nc2sc3c(c2c2nnnn12)CCC3
InChIKey: CHUYDKIOCWIEOM-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 263.35, ALogP 1.94, HBA 7, HBD 0, PSA 55.97, QED 0.5
Compound (SMILES): CCOc1ccc(NC(=O)Nc2cccnc2)cc1
InChIKey: LGGMYEMDWJRIJR-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 257.29, ALogP 3.12, HBA 3, HBD 2, PSA 63.25, QED 0.88
Compound (SMILES): Cc1cccc2cc(C#N)c(NCc3ccccc3)nc12
InChIKey: OJDKOEPRGKKYLS-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 273.34, ALogP 4.03, HBA 3, HBD 1, PSA 48.71, QED 0.78
Compound (SMILES): CC(=O)Nc1ccc(OC(=O)c2cc3ccccc3oc2=O)cc1
InChIKey: QKXBIDASIGZUTK-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  23190 nM (pChEMBL 4.635000228881836)
Descriptors: MW 323.3, ALogP 2.97, HBA 5, HBD 1, PSA 85.61, QED 0.45
Compound (SMILES): Cc1cccc(N(C)C(=O)c2cc3cc4ccc(C)cc4nc3o2)c1
InChIKey: FCUROCKDUURPEC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 330.39, ALogP 4.87, HBA 3, HBD 0, PSA 46.34, QED 0.53
Compound (SMILES): O=C(/C=C/c1c(F)cccc1Cl)Nc1nc2ccccc2[nH]1
InChIKey: LZFSCKWHPJNPNB-CMDGGOBGSA-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 315.74, ALogP 4.01, HBA 2, HBD 2, PSA 57.78, QED 0.72
Compound (SMILES): O=C(Nc1cccc(NC(=O)C2C3CC4OC(=O)C2C4C3)c1)c1ccccc1
InChIKey: RNLOQMMYJAGPOG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 376.41, ALogP 3.08, HBA 4, HBD 2, PSA 84.5, QED 0.8
Compound (SMILES): Cc1ccc(N(CCCCN2C(=O)c3ccccc3C2=O)C(=O)c2cccs2)cc1
InChIKey: WUNDWIYWAURKTK-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 418.52, ALogP 4.78, HBA 4, HBD 0, PSA 57.69, QED 0.41
Compound (SMILES): COCCSc1nc(N)c2c3c(sc2n1)CN(C)CC3
InChIKey: KWQMKCIISOJSQV-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 310.45, ALogP 2, HBA 7, HBD 1, PSA 64.27, QED 0.53
Compound (SMILES): CN(C(=O)NC(=O)C1=C(N2CCOCC2)/C(=C/c2ccccc2)CC1)S(C)(=O)=O
InChIKey: HFRYXRFORSXTFO-JQIJEIRASA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 419.5, ALogP 1.58, HBA 6, HBD 1, PSA 96.02, QED 0.8
Compound (SMILES): O=[N+]([O-])c1cc([N+](=O)[O-])c(N2CCOCC2)cc1NCc1ccccc1
InChIKey: IKGDUXGZBQUTJU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 358.35, ALogP 2.95, HBA 7, HBD 1, PSA 110.78, QED 0.62
Compound (SMILES): O=C(OCc1nc2ccccc2s1)c1ccccc1O
InChIKey: DLKFMXVSUGYENY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 285.32, ALogP 3.36, HBA 5, HBD 1, PSA 59.42, QED 0.75
Compound (SMILES): Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cn4nc(C)c(Cl)c4C)C3SC2)s1
InChIKey: UYNAOHKTVNWMQR-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 515.04, ALogP 1.84, HBA 10, HBD 2, PSA 130.31, QED 0.42
Compound (SMILES): CC(=O)c1ccc(NC(=O)COC(=O)c2nc(Cl)ccc2Cl)cc1
InChIKey: SZECHBZENLEXHA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 367.19, ALogP 3.39, HBA 5, HBD 1, PSA 85.36, QED 0.5
Compound (SMILES): Cn1c2ccc(CC(=O)O)cc2c2cc(CC(=O)O)ccc21
InChIKey: KNCOSYBTWMHMNW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 297.31, ALogP 2.59, HBA 3, HBD 2, PSA 79.53, QED 0.78
Compound (SMILES): CCCCN(CCCNC(=O)c1c(C)cc(=O)oc1C)c1ccccc1
InChIKey: FKDCMBALBKERAZ-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 356.47, ALogP 3.68, HBA 4, HBD 1, PSA 62.55, QED 0.7
Compound (SMILES): CN1CCN(C(=S)NC(=O)/C=C/c2cccs2)CC1
InChIKey: XEFCKMOBLAEFFX-SNAWJCMRSA-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 295.43, ALogP 1.41, HBA 4, HBD 1, PSA 35.58, QED 0.66
Compound (SMILES): CSC1=C(C#N)C(CC(C)C)C2=C(O)CCCC2=N1
InChIKey: JRXWKKBSOUBHNE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 276.4, ALogP 4.2, HBA 4, HBD 1, PSA 56.38, QED 0.84
Compound (SMILES): CN1CCCN(C(=O)Cc2c(Cl)cccc2Cl)c2nc3ccccc3nc21
InChIKey: UHUZFPGMOGFZMW-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 401.3, ALogP 4.35, HBA 4, HBD 0, PSA 49.33, QED 0.64
Compound (SMILES): O=C(O)/C=C\C(=O)NC1CCCCC1
InChIKey: DEWAGGNAHQGYBD-SREVYHEPSA-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 197.23, ALogP 1.08, HBA 2, HBD 2, PSA 66.4, QED 0.67
Compound (SMILES): COc1cc2nc(N(C)C)nc(N)c2cc1OC.Cl
InChIKey: ZPYIZKJUGLCUHO-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Purified Human alpha-Galactosidase. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 248.29, ALogP 1.3, HBA 6, HBD 1, PSA 73.5, QED 0.88
Compound (SMILES): CCc1cc2c(cc3c(=O)n(CC(=O)N4CCN(c5ccccn5)CC4)nc(CC)n32)s1
InChIKey: NSXNFFOJDSITML-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 450.57, ALogP 2.58, HBA 8, HBD 0, PSA 75.74, QED 0.47
Compound (SMILES): C=CCNC(=O)c1sccc1Oc1ccc(F)cc1[N+](=O)[O-]
InChIKey: FVUYOCVXLWCRIL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 322.32, ALogP 3.5, HBA 5, HBD 1, PSA 81.47, QED 0.5
Compound (SMILES): CC(=O)CCc1oc2ccc(NC(C)=O)cc2c1-c1ccc(C)o1
InChIKey: RUPPQKVARAUKRQ-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 325.36, ALogP 4.48, HBA 4, HBD 1, PSA 72.45, QED 0.75
Compound (SMILES): N#CCCn1nc(-c2ccc([N+](=O)[O-])cc2)cc1Nc1ccccc1NC(=O)C(F)(F)F
InChIKey: JNZUWRKGDZJFDF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 444.37, ALogP 4.62, HBA 7, HBD 2, PSA 125.88, QED 0.4
Compound (SMILES): C=CCN=C(NC#N)SCC(=O)NCc1ccccc1
InChIKey: OQQVHISJDABPNV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 288.38, ALogP 1.65, HBA 4, HBD 2, PSA 77.28, QED 0.27
Compound (SMILES): CCOC(=O)N1CCC(N=C(S)Nc2ccc3nc(N4CCN(CC)CC4)cc(C)c3c2)CC1
InChIKey: BUPKLPQDHAPGPJ-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 484.67, ALogP 4, HBA 6, HBD 2, PSA 73.3, QED 0.38
Compound (SMILES): O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)NCc1ccccn1
InChIKey: LTGXEJIGGZQOOQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 416.46, ALogP 1.09, HBA 7, HBD 1, PSA 114.51, QED 0.64
Compound (SMILES): Nc1nc2nccc(-c3ccccn3)n2n1
InChIKey: PNWHVVHZTPBRBK-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 212.22, ALogP 0.77, HBA 6, HBD 1, PSA 81.99, QED 0.64
Compound (SMILES): O=C(CSc1nccn1Cc1ccco1)Nc1cccc(F)c1
InChIKey: QLARCXMPKMODJL-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 331.37, ALogP 3.39, HBA 5, HBD 1, PSA 60.06, QED 0.7
Compound (SMILES): Cl.N[C@@H](Cc1c[nH]c2ccccc12)c1nnc(SCc2ccc(F)cc2)o1
InChIKey: BEOBUPPKDXXTPC-NTISSMGPSA-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 368.44, ALogP 4.22, HBA 5, HBD 2, PSA 80.73, QED 0.5
Compound (SMILES): CCCCSc1nc(C)c(C(C)=O)cc1C#N
InChIKey: ADCUUGPRNLBFEF-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 248.35, ALogP 3.36, HBA 4, HBD 0, PSA 53.75, QED 0.46
Compound (SMILES): COC(=O)c1ccccc1NC(=O)Nc1cc(C)cc(C)n1
InChIKey: ILIGLHWCBXUSJB-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: MKP-3 in vitro HTS assay. (Class of assay: confirmatory) [Related pubchem assays: 1055, 566, 1052, 553, 1054 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 299.33, ALogP 3.13, HBA 4, HBD 2, PSA 80.32, QED 0.85
Compound (SMILES): c1ccc2[nH]c3c4ccccc4nc-3nc2c1
InChIKey: ZXHAKCHVRRSWCZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 219.25, ALogP 3.22, HBA 2, HBD 1, PSA 41.57, QED 0.49
Compound (SMILES): CCCC(=O)Nc1ccc(NC(=O)c2ccccc2Cl)nc1
InChIKey: VYZAHNWWSOQSQC-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 317.78, ALogP 3.73, HBA 3, HBD 2, PSA 71.09, QED 0.88
Compound (SMILES): O=C(Nc1nnc(C2CC2)s1)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl
InChIKey: BGTUCTZOOKPBSX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 504.04, ALogP 3.83, HBA 7, HBD 1, PSA 95.5, QED 0.55
Compound (SMILES): Cc1c(C(=O)Nc2ccc(Br)cc2)cnn1C
InChIKey: IHYXFEQUMJLZCS-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 294.15, ALogP 2.74, HBA 3, HBD 1, PSA 46.92, QED 0.93
Compound (SMILES): Cn1c(-c2ccc(O)nc2)nc2ccccc21
InChIKey: LWCUVEXXGCXPHP-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 225.25, ALogP 2.34, HBA 4, HBD 1, PSA 50.94, QED 0.69
Compound (SMILES): O=C(O)CCc1ccc(-c2cccs2)n1NC(=O)c1ccc(Cl)cc1
InChIKey: IQGORPNOBQVDRM-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 374.85, ALogP 4.27, HBA 4, HBD 2, PSA 71.33, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cc(N3CCOCC3)nc(-c3ccccc3)n2)cc1
InChIKey: PSAZTHHVWMHDLU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 395.48, ALogP 3.12, HBA 6, HBD 0, PSA 72.39, QED 0.63
Compound (SMILES): CC(C)(C)C1CCC(OC(=O)CCC(=O)Nc2ccccc2)CC1
InChIKey: DECAYRMSMUUPRB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 331.46, ALogP 4.55, HBA 3, HBD 1, PSA 55.4, QED 0.81
Compound (SMILES): COc1ccc(-c2noc(CCC(=O)NCCN3CCN(c4ccccc4F)CC3)n2)cc1
InChIKey: OSVUKECOZKOKFC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 453.52, ALogP 2.76, HBA 7, HBD 1, PSA 83.73, QED 0.53
Compound (SMILES): Cc1cc(Cl)ccc1OCC(=O)NNC(=O)c1cnccn1
InChIKey: CBCDCNRBQNLIQI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 320.74, ALogP 1.28, HBA 5, HBD 2, PSA 93.21, QED 0.83
Compound (SMILES): CCOCCCn1c(SCC(=O)NCc2ccco2)nc2c(sc3ccccc32)c1=O
InChIKey: MFQZXYBMMXSVSL-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 457.58, ALogP 4.04, HBA 8, HBD 1, PSA 86.36, QED 0.22
Compound (SMILES): O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1cccc3ncccc13)C2=O)c1ccc(Cl)cc1
InChIKey: SECHDVIRWOCMFM-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 470.87, ALogP 4.73, HBA 6, HBD 0, PSA 93.64, QED 0.24
Compound (SMILES): Nc1ccc(Oc2ccc3c(c2)OCO3)cc1
InChIKey: QPOCERUJLCNHEI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 229.24, ALogP 2.79, HBA 4, HBD 1, PSA 53.71, QED 0.8
Compound (SMILES): O=C(Oc1ccc(Cl)cc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIKey: QQLTUKQDXPFTDK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 362.77, ALogP 3.3, HBA 6, HBD 0, PSA 81.91, QED 0.36
Compound (SMILES): CCOc1cc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)ccc1OC
InChIKey: ARVFJHMNGZAGLN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 394.44, ALogP 4.43, HBA 4, HBD 0, PSA 24.94, QED 0.72
Compound (SMILES): O=C(O)C(=O)O.c1ccc(-c2ccccc2OCCOCCN2CCOCC2)cc1
InChIKey: JFZSLZKFABJBNT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 327.42, ALogP 3.08, HBA 4, HBD 0, PSA 30.93, QED 0.7
Compound (SMILES): CC(=O)c1cc(O)c2ccccc2c1O
InChIKey: CKLPUCARSNJTSJ-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 202.21, ALogP 2.45, HBA 3, HBD 2, PSA 57.53, QED 0.55