lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)Nc3cccc(C)c3)s2)cc1
InChIKey: HBRRRCSUKVKSQH-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 371.49, ALogP 4.25, HBA 6, HBD 1, PSA 64.11, QED 0.66
Compound (SMILES): Cc1cc(OC(=O)c2ccccc2Cl)cc(=O)n1C
InChIKey: KEUSYJXOEXEMSW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 277.71, ALogP 2.57, HBA 4, HBD 0, PSA 48.3, QED 0.79
Compound (SMILES): O=C(O)CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1
InChIKey: UUYLMIJNUNRUSM-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 346.8, ALogP 3.16, HBA 6, HBD 1, PSA 80.9, QED 0.71
Compound (SMILES): CC(=O)N1CCN(CC(=O)c2ccc(Br)cc2)CC1.Cl
InChIKey: GEHHERUTMNEKAU-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 325.21, ALogP 1.8, HBA 3, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): CCc1ccc(CNc2ccc3c(c2)ncn3C(C)(C)C)cc1
InChIKey: VPAKCAAWYQQFFA-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 307.44, ALogP 4.97, HBA 3, HBD 1, PSA 29.85, QED 0.74
Compound (SMILES): COc1ccc(CN2C(=O)NC(=O)/C(=C/c3ccc([N+](=O)[O-])s3)C2=O)cc1
InChIKey: WTRNVEKJBPADMF-JYRVWZFOSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 387.37, ALogP 2.33, HBA 7, HBD 1, PSA 118.85, QED 0.36
Compound (SMILES): CCn1cc(C(=O)N2CCN(c3cc(C)ccc3C)CC2)c(=O)c2cc(S(=O)(=O)N(C)C3CCCCC3)ccc21
InChIKey: IPWLMMYPYKYDHN-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 564.75, ALogP 4.55, HBA 6, HBD 0, PSA 82.93, QED 0.44
Compound (SMILES): COc1cc(C(=O)Nc2nccs2)c(Br)c(OC)c1OC
InChIKey: FJILMXKJBSDUEY-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 373.23, ALogP 3.18, HBA 6, HBD 1, PSA 69.68, QED 0.87
Compound (SMILES): Cc1ccc2nc(N(CCCN(C)C)C(=O)c3ccc4ncsc4c3)sc2c1
InChIKey: SMRJRHVRJGOCKF-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 410.57, ALogP 4.81, HBA 6, HBD 0, PSA 49.33, QED 0.46
Compound (SMILES): CC(=O)c1cccc(NC(=O)CCCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)c1
InChIKey: HPUMYSGFRNJSJU-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 449.45, ALogP 5.47, HBA 6, HBD 1, PSA 85.09, QED 0.21
Compound (SMILES): Cc1nc2cc(-c3cccc(F)c3)nn2c(C)c1CCC(=O)NCCc1ccccc1
InChIKey: IBSAXNMXIIBVKD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 416.5, ALogP 4.44, HBA 4, HBD 1, PSA 59.29, QED 0.48
Compound (SMILES): CCOc1ccc2nc(N3CCC(C(=O)Nc4nnc(CC)s4)CC3)sc2c1
InChIKey: DLEWAKWLNUOJBF-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 417.56, ALogP 3.96, HBA 8, HBD 1, PSA 80.24, QED 0.65
Compound (SMILES): CC(Oc1ccc(Cl)cc1)C(=O)NNC(=S)NC(=O)c1ccco1
InChIKey: LCFWDEDFGYEOSX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 367.81, ALogP 2.04, HBA 5, HBD 3, PSA 92.6, QED 0.57
Compound (SMILES): O=c1c2ccc(O)cc2sn1C1CCCC1
InChIKey: RZEPNZGXSMEBKA-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1574, AID1620]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 235.31, ALogP 2.88, HBA 4, HBD 1, PSA 42.23, QED 0.83
Compound (SMILES): O=C(COC(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)s1)Nc1ccc2c(c1)OCO2
InChIKey: NNYYTGWRPGMYKV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 466.54, ALogP 2.38, HBA 8, HBD 1, PSA 111.24, QED 0.62
Compound (SMILES): O=c1cc2c(nn1Cc1ccccc1)-c1ccccc1CC2
InChIKey: RENLREMUAMZAKE-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 288.35, ALogP 3.06, HBA 3, HBD 0, PSA 34.89, QED 0.73
Compound (SMILES): CN(C(=O)CSc1nncc2ccccc12)C1CCCCC1
InChIKey: CILQWUBJDAKXPZ-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 315.44, ALogP 3.51, HBA 4, HBD 0, PSA 46.09, QED 0.81
Compound (SMILES): O=C(COc1ccccc1[N+](=O)[O-])Nc1ccc2c(c1)OCO2
InChIKey: KMOKBGBFMIXDLG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 316.27, ALogP 2.34, HBA 6, HBD 1, PSA 99.93, QED 0.67
Compound (SMILES): CCCOc1ccccc1C1NC(=O)NC(C)=C1C(=O)OCc1ccccc1
InChIKey: ICOJOLMSUJRHHA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 380.44, ALogP 3.85, HBA 4, HBD 2, PSA 76.66, QED 0.72
Compound (SMILES): COC(=O)c1c(NC(=O)/C=C/C(=O)O)sc(C)c1-c1ccc(C(C)C)cc1
InChIKey: KNWCZRXQURNYDN-MDZDMXLPSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 387.46, ALogP 4.21, HBA 5, HBD 2, PSA 92.7, QED 0.57
Compound (SMILES): O=c1c2ccccc2nc(N2CCCC2)n1-c1ccc(Cl)cc1
InChIKey: WNAUAGDIWFTDRG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 325.8, ALogP 3.64, HBA 4, HBD 0, PSA 38.13, QED 0.72
Compound (SMILES): Cc1ccc2c(c1)cc(CN(Cc1ccco1)S(=O)(=O)c1ccccc1)c1nnnn12
InChIKey: MYDQDNLRMVTWHJ-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 433.49, ALogP 3.57, HBA 7, HBD 0, PSA 93.6, QED 0.41
Compound (SMILES): CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(Cl)c(S(=O)(=O)N(CC)c2ccccc2)c1
InChIKey: BCOMZZFIDUXKCH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 573.92, ALogP 5.52, HBA 5, HBD 1, PSA 92.78, QED 0.36
Compound (SMILES): COc1ccccc1NC(=O)Cn1c(O)c(N=NC(=O)c2ccccc2O)c2ccccc21
InChIKey: RQDAPUUNXMBTJD-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 444.45, ALogP 4.62, HBA 7, HBD 3, PSA 125.51, QED 0.37
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Oc2ccc(C(C)=O)cc2)cc1
InChIKey: PYWSRRYMWFSKDC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 423.49, ALogP 4.32, HBA 5, HBD 0, PSA 80.75, QED 0.32
Compound (SMILES): COc1ccc(NC(S)=NCc2ccccn2)cc1OC
InChIKey: XVMJDYTUYWQZCN-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 303.39, ALogP 3, HBA 4, HBD 2, PSA 55.74, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)C2CCCN(c3nnc(C)c4c(C)n(-c5ccccc5)nc34)C2)cc1Cl
InChIKey: JDUDYHAXSWQFNP-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 491, ALogP 4.95, HBA 7, HBD 1, PSA 85.17, QED 0.43
Compound (SMILES): CCNS(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccccn2)C2CCCCC2)cc1
InChIKey: AKLBUCREYAAHGO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 437.59, ALogP 2.9, HBA 5, HBD 1, PSA 96.44, QED 0.68
Compound (SMILES): COC(=O)N1CCC2(CCN(C(=O)Nc3ccc(OC)cc3)CC2)CC1
InChIKey: DSYFXOQORDEALD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 361.44, ALogP 3.17, HBA 4, HBD 1, PSA 71.11, QED 0.88
Compound (SMILES): O=C(NCCNC(=O)C(c1ccccc1)c1ccccc1)c1ccco1
InChIKey: ZPMWWHDGKIWLBN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 348.4, ALogP 2.96, HBA 3, HBD 2, PSA 71.34, QED 0.65
Compound (SMILES): O=C(CCS(=O)(=O)c1ccccc1)N(Cc1cccnc1)c1nc2ccc(F)cc2s1
InChIKey: YVKSDNIODLIZDO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 455.54, ALogP 4.23, HBA 6, HBD 0, PSA 80.23, QED 0.42
Compound (SMILES): NC(=O)[C@@H]1CCCN1Cc1ccc2c(c1)OCO2
InChIKey: WIPQZIQVKUKTSH-JTQLQIEISA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 248.28, ALogP 0.86, HBA 4, HBD 1, PSA 64.79, QED 0.86
Compound (SMILES): Cl.O=C(NCC(c1cccs1)N1CCOCC1)c1ccccc1NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: CCDSOBCYIMEFBF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 551.05, ALogP 3.91, HBA 8, HBD 2, PSA 130.88, QED 0.3
Compound (SMILES): Cn1c(=O)cnc2cnc(Nc3ccccc3)nc21
InChIKey: WEESIMWGLFPYGU-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 253.26, ALogP 1.47, HBA 6, HBD 1, PSA 72.7, QED 0.75
Compound (SMILES): Cc1ccc(C(=O)COC(=O)CNC(=O)COc2ccccc2C)cc1C
InChIKey: RGXHGAXRKUTNDL-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 369.42, ALogP 2.53, HBA 5, HBD 1, PSA 81.7, QED 0.57
Compound (SMILES): CCOC(=O)C(C)N1C(=O)S/C(=C\c2ccc(-c3ccccc3C(=O)O)o2)C1=O
InChIKey: MRLTXEYLPCUWFS-YBEGLDIGSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 1878 nM (pChEMBL 5.730000019073486)
Descriptors: MW 415.42, ALogP 3.63, HBA 7, HBD 1, PSA 114.12, QED 0.56
Compound (SMILES): C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2cccc3ccccc23)cc1
InChIKey: XNBWUGGHXKMWMS-SFQUDFHCSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 491.64, ALogP 4.73, HBA 4, HBD 2, PSA 78.51, QED 0.26
Compound (SMILES): NC(=O)c1c(NC(=O)CSc2nc3c(c(C(F)(F)F)n2)CCc2ccccc2-3)sc2c1CCCC2
InChIKey: CAZUWWFZJSCXHB-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 518.59, ALogP 5.03, HBA 6, HBD 2, PSA 97.97, QED 0.36
Compound (SMILES): CC1CCCCC12NC(=O)N(CC(=O)Nc1sc3c(c1C(N)=O)CCC3)C2=O
InChIKey: RDDIRVCDMYMMBR-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 404.49, ALogP 1.77, HBA 5, HBD 3, PSA 121.6, QED 0.66
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2ccc(NC(C)=O)cc2)c1
InChIKey: YGNNDGBITOAXNC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 314.34, ALogP 2.91, HBA 4, HBD 2, PSA 76.66, QED 0.89
Compound (SMILES): CC1CCCC(C)N1C(=O)CSc1nnnn1-c1cccc2c1CCCC2
InChIKey: XJQPFSBBTLNIKZ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 385.54, ALogP 3.42, HBA 6, HBD 0, PSA 63.91, QED 0.75
Compound (SMILES): COc1cc(S(=O)(=O)NCCCN2CCOCC2)ccc1-n1cnnn1.O=C(O)C(=O)O
InChIKey: GOBIOAVFQHXIEH-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 382.45, ALogP -0.33, HBA 9, HBD 1, PSA 111.47, QED 0.62
Compound (SMILES): Brc1ccc(-c2csc(-c3ccncc3)n2)cc1
InChIKey: JXYYWKQVSFCDLO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 317.21, ALogP 4.63, HBA 3, HBD 0, PSA 25.78, QED 0.69
Compound (SMILES): COc1ccc(-n2c(=O)c(C)nc3cnc(OC)nc32)cc1
InChIKey: JESCBBRWDLMKGR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 298.3, ALogP 1.5, HBA 7, HBD 0, PSA 79.13, QED 0.73
Compound (SMILES): CN1CCC(N(C)Cc2cccnc2)CC1
InChIKey: YMGDVAWUAJTADF-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 219.33, ALogP 1.61, HBA 3, HBD 0, PSA 19.37, QED 0.77
Compound (SMILES): CCC(O)C1CCN(Cc2cn(-c3ccc(OC)cc3)nc2-c2cccc(F)c2)CC1
InChIKey: LXRHZPIGVAAUCI-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 423.53, ALogP 4.67, HBA 5, HBD 1, PSA 50.52, QED 0.6
Compound (SMILES): COc1cc2c(cc1OC)-c1cc(Nc3ccccc3Br)nc(=O)n1CC2
InChIKey: MZXNYMUMENOMBL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 4723 nM (pChEMBL 5.329999923706055)
Descriptors: MW 428.29, ALogP 3.99, HBA 6, HBD 1, PSA 65.38, QED 0.68
Compound (SMILES): CNc1nnc(-c2cccc(N(C)C)c2)s1
InChIKey: ZFBFXUMZDWANJB-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 234.33, ALogP 2.31, HBA 5, HBD 1, PSA 41.05, QED 0.88
Compound (SMILES): CCCn1c(CN(C)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: YXUWZBOASXLGTC-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 355.44, ALogP 1.48, HBA 7, HBD 0, PSA 65.06, QED 0.67
Compound (SMILES): CC(=O)c1cc2c(cc1N=C(NS(=O)(=O)c1ccc(Br)cc1)c1ccccc1)OCO2
InChIKey: TWTOSHQUQJNBIV-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 501.36, ALogP 4.44, HBA 6, HBD 1, PSA 94.06, QED 0.32
Compound (SMILES): Cc1ccc2nc(-c3ccc(-c4ccccn4)s3)cn2c1
InChIKey: ASIDWQRBJZUTNY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 291.38, ALogP 4.43, HBA 4, HBD 0, PSA 30.19, QED 0.55
Compound (SMILES): CC1=C(C#N)C(c2cccnc2)C2=C(O)CC(c3ccc(Cl)cc3)CC2=N1
InChIKey: HOAKAIQPXAXYJA-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 375.86, ALogP 5.46, HBA 4, HBD 1, PSA 69.27, QED 0.76
Compound (SMILES): Cn1cnc2cc(NCc3ccc(Cl)cc3)ccc21
InChIKey: LAVCBAWFHPXCPY-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 271.75, ALogP 3.84, HBA 3, HBD 1, PSA 29.85, QED 0.78
Compound (SMILES): Cc1cc(OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)ccc1Cl
InChIKey: SPJZRNQOVWMRAN-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 449.96, ALogP 3.92, HBA 5, HBD 2, PSA 96.86, QED 0.7
Compound (SMILES): CC(C)c1ccc(CNc2ncccn2)cc1.O=C(O)C(=O)O
InChIKey: JPONRKCFJICSBO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 227.31, ALogP 3.21, HBA 3, HBD 1, PSA 37.81, QED 0.87
Compound (SMILES): Clc1ccc(CSc2ccc(-c3ccccn3)nn2)cc1
InChIKey: QIPHDQIQTBKYLF-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 313.81, ALogP 4.48, HBA 4, HBD 0, PSA 38.67, QED 0.67
Compound (SMILES): CN1C(=O)C(=C2CC(c3ccc(Cl)cc3)NN2)C(=O)N(C)C1=O
InChIKey: DCUZLMUDNWZWNW-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 334.76, ALogP 1.18, HBA 5, HBD 2, PSA 81.75, QED 0.6
Compound (SMILES): COCCN=C(S)Nc1ccc([N+](=O)[O-])cc1C
InChIKey: QZBQBCNBLPFBTN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 269.33, ALogP 2.25, HBA 4, HBD 2, PSA 76.76, QED 0.21
Compound (SMILES): CC(=O)N1CCN(c2ccc(NCc3ccc(C)cc3)cc2)CC1
InChIKey: WHSMJXZOCVNHPH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 323.44, ALogP 3.28, HBA 3, HBD 1, PSA 35.58, QED 0.94
Compound (SMILES): C=CCN(CC=C)C(=S)NC(=O)c1ccc(C)c(Br)c1
InChIKey: NDWDLUKARRMASE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 353.29, ALogP 3.45, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): O=C(NC(=S)Nc1cccc(C(F)(F)F)c1)c1csnn1
InChIKey: SGOSSUVDJFJWKC-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 332.33, ALogP 2.68, HBA 5, HBD 2, PSA 66.91, QED 0.83
Compound (SMILES): CN(C)c1ccc(S(=O)(=O)N(C)C)cc1[N+](=O)[O-]
InChIKey: RTMPGTFARXUPKX-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 273.31, ALogP 0.91, HBA 5, HBD 0, PSA 83.76, QED 0.6
Compound (SMILES): COc1ccc(N2CCN(C(=O)C3Cc4ccccc4CN3C(=O)c3ccccc3)CC2)cc1
InChIKey: GHAVFMKTIBQKIA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 455.56, ALogP 3.61, HBA 4, HBD 0, PSA 53.09, QED 0.6
Compound (SMILES): CCOC(=O)c1c(C)oc2c1c(CN1CCN(CCO)CC1)c(O)c1ccccc12
InChIKey: BWBOHXRTCMDHDI-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 412.49, ALogP 2.89, HBA 7, HBD 2, PSA 86.38, QED 0.6
Compound (SMILES): Sc1nc(COc2ccccc2)nc2ccccc12
InChIKey: TZOMPXUDVNAVPY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: Concentration response confirmation assay for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) [Related pubchem assays: 2551 (Primary screen tested at 6 concentrations from 46 uM to 3 nM)]
Measurement: Potency = 6284.2 nM (pChEMBL 5.199999809265137)
Descriptors: MW 268.34, ALogP 3.5, HBA 4, HBD 1, PSA 35.01, QED 0.58
Compound (SMILES): Cn1c(=O)c2c(nc(SCCN3CCOCC3)n2Cc2ccccc2)n(C)c1=O
InChIKey: SQJIQUBOKHTGAE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 415.52, ALogP 0.91, HBA 9, HBD 0, PSA 74.29, QED 0.56
Compound (SMILES): CCOC(=O)N1CCN(c2nc3ccccc3nc2C(C#N)S(=O)(=O)c2ccc(C)cc2)CC1
InChIKey: LGCFWGTVYCAQDI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 479.56, ALogP 3.26, HBA 8, HBD 0, PSA 116.49, QED 0.55
Compound (SMILES): Cc1ccc(N2C(=O)C(Cl)=C(NCc3ccccc3)C2=O)c(C)c1
InChIKey: ULLRVEMBHHDARC-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 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 340.81, ALogP 3.42, HBA 3, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): Clc1ccc(-c2nnc(NCc3ccccc3)c3ccccc23)cc1
InChIKey: CBXALSNVJWVFMW-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 345.83, ALogP 5.56, HBA 3, HBD 1, PSA 37.81, QED 0.53
Compound (SMILES): COc1ccc(CNCCC(c2ccc(OC(C)C)cc2)c2ccccc2OC)cc1
InChIKey: GHCVIPZFNLGPME-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 419.57, ALogP 5.8, HBA 4, HBD 1, PSA 39.72, QED 0.4
Compound (SMILES): CC(C)Oc1cccc(-c2cc(C(=O)N3CCN(c4ncccn4)CC3)c3ccccc3n2)c1
InChIKey: FDCCMUKSOCWHDA-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 453.55, ALogP 4.44, HBA 6, HBD 0, PSA 71.45, QED 0.44
Compound (SMILES): Cc1cc(N2CCCC2)c(F)cc1/C=C\[N+](=O)[O-]
InChIKey: CTHWWNOHSNCVQW-DAXSKMNVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 250.27, ALogP 2.98, HBA 3, HBD 0, PSA 46.38, QED 0.61
Compound (SMILES): CCn1c(/C=C2\C(=O)N(C(C)C)c3ccccc32)nc2ccccc2c1=O
InChIKey: ZNQHVVWVCLWIKI-LGMDPLHJSA-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 359.43, ALogP 3.71, HBA 4, HBD 0, PSA 55.2, QED 0.67
Compound (SMILES): CCOC(=O)c1c(C)c(C(=O)N2CCc3ccccc3C2)c(C)n1CC
InChIKey: OICGZWLPKLHAQW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 354.45, ALogP 3.5, HBA 4, HBD 0, PSA 51.54, QED 0.79
Compound (SMILES): O=C(Nc1ccccc1)c1cccc(N2C(=O)C3C4C=CC(C4)C3C2=O)c1
InChIKey: GKAZBENQAFJSMI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 358.4, ALogP 3.25, HBA 3, HBD 1, PSA 66.48, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)c2cc3ccccc3oc2=N)cc1
InChIKey: NJRVLHZCELMEAH-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 278.31, ALogP 3.47, HBA 3, HBD 2, PSA 66.09, QED 0.75
Compound (SMILES): CCCCNC(=O)c1nnn(-c2ccccc2)c1N
InChIKey: RGJBNHQXDTZMMQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 259.31, ALogP 1.38, HBA 5, HBD 2, PSA 85.83, QED 0.79
Compound (SMILES): COc1cccc(OC)c1C(=O)NNC(=O)c1cccc(COc2ccc3c(c2)CCC3)c1
InChIKey: IBLBYMOMDRCDFN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 446.5, ALogP 3.85, HBA 5, HBD 2, PSA 85.89, QED 0.54
Compound (SMILES): CCOc1cc(CNCc2cc(OC)cc(OC)c2)ccc1OC.O=C(O)C(=O)O
InChIKey: KYFZLBGPXOECCW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 331.41, ALogP 3.4, HBA 5, HBD 1, PSA 48.95, QED 0.76
Compound (SMILES): Cc1cc(/C=C(/C#N)c2nc3ccccc3[nH]2)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1
InChIKey: CTKZTWNBAHUHSD-LSCVHKIXSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 41420 nM (pChEMBL 4.380000114440918)
Descriptors: MW 426.43, ALogP 4.43, HBA 5, HBD 3, PSA 132, QED 0.4
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OCC
InChIKey: AJCIAZYERIEJDY-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 434.51, ALogP 2.76, HBA 6, HBD 1, PSA 94.17, QED 0.69
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1cc(S(=O)(=O)NCCc2ccc(Cl)cc2)ccc1F
InChIKey: WTICICLYJYFKSZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 467.35, ALogP 4.91, HBA 3, HBD 2, PSA 75.27, QED 0.52
Compound (SMILES): CCOC(=O)C1=C(CC)OC(N)=C(C#N)C1c1ccsc1
InChIKey: JCAVTXHQMGZXCV-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 304.37, ALogP 2.78, HBA 6, HBD 1, PSA 85.34, QED 0.86
Compound (SMILES): COc1ccc(-c2csc3ncnc(Nc4ccccc4)c23)cc1
InChIKey: YMTVTVZTVVVCHM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 333.42, ALogP 5.11, HBA 5, HBD 1, PSA 47.04, QED 0.56
Compound (SMILES): NC(=O)c1c(NC(=O)CSc2nnc(-c3ccco3)n2N)sc2c1CCCC2
InChIKey: YPPNEVCIYYSJIV-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 418.5, ALogP 2.02, HBA 9, HBD 3, PSA 142.06, QED 0.41
Compound (SMILES): CNC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C
InChIKey: YTFJTGBQSHVZQO-ZDUSSCGKSA-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 372.43, ALogP 1.45, HBA 5, HBD 3, PSA 113.18, QED 0.66
Compound (SMILES): COc1ccc(NC(=O)COC(=O)c2ccc(NS(=O)(=O)/C=C/c3ccccc3)cc2)cc1
InChIKey: DYGIFBZMIRJBQJ-FOCLMDBBSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 466.52, ALogP 3.9, HBA 6, HBD 2, PSA 110.8, QED 0.46
Compound (SMILES): c1ccc2c(C3=NN=C(NC4CCCCC4)SC3)c[nH]c2c1
InChIKey: IQWGIMHBVXZEGP-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 312.44, ALogP 3.9, HBA 4, HBD 2, PSA 52.54, QED 0.88
Compound (SMILES): O=C(CCc1nnc(CCC2CCCCC2)o1)N(CCO)Cc1cccs1
InChIKey: ODALNEBOQALUEU-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 391.54, ALogP 3.6, HBA 6, HBD 1, PSA 79.46, QED 0.67
Compound (SMILES): CCc1ccc(NC(=O)CSc2nc(C)cc(COC)c2C#N)cc1
InChIKey: TTYSLXASDDCMQD-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 355.46, ALogP 3.7, HBA 5, HBD 1, PSA 75.01, QED 0.77
Compound (SMILES): Cc1ccc(O)c(NC(=O)c2cc(-c3ccc(F)cc3)on2)c1
InChIKey: UMYKLUUYYCEWGR-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 312.3, ALogP 3.75, HBA 4, HBD 2, PSA 75.36, QED 0.72
Compound (SMILES): Cc1ccc2oc(=O)c3cnn(CC(=O)N4CCN(c5ccccc5)CC4)c3c2c1
InChIKey: PZTPBVOGCCEJPK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 402.45, ALogP 2.8, HBA 6, HBD 0, PSA 71.58, QED 0.49