lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1N=Nc1c(O)[nH]c2ccccc12
InChIKey: BBQPETWQPNIQGN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 471.88, ALogP 5.65, HBA 7, HBD 3, PSA 150.05, QED 0.19
Compound (SMILES): CCc1ccc(C(c2c(C)nn(-c3ccccc3)c2N)c2c(C)nn(-c3ccccc3)c2N)cc1
InChIKey: LFGDQZWSYZPEMD-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 462.6, ALogP 5.58, HBA 6, HBD 2, PSA 87.68, QED 0.34
Compound (SMILES): Cc1cc(Cl)ccc1N=C(S)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: FHLBPOUDEKSMHZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 403.94, ALogP 4.11, HBA 4, HBD 1, PSA 37.3, QED 0.48
Compound (SMILES): CCC1CCCCN1CC(=O)N1CCCc2c1c(=O)oc1ccc(OCc3ccccc3)cc21
InChIKey: LZFDXUZRNOQSES-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 460.57, ALogP 4.92, HBA 5, HBD 0, PSA 62.99, QED 0.49
Compound (SMILES): COc1ccc(-c2n[nH]c3c2C(c2ccc(O)cc2)N(c2ccc(Br)cc2)C3=O)cc1
InChIKey: ACBPSPLHLGJIET-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 476.33, ALogP 5.3, HBA 4, HBD 2, PSA 78.45, QED 0.42
Compound (SMILES): COc1ccc(-c2csc(NCc3ccco3)n2)cc1C
InChIKey: MCGNOXDETLWISR-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 300.38, ALogP 4.33, HBA 5, HBD 1, PSA 47.29, QED 0.76
Compound (SMILES): Cc1cccc2nc(COc3ccc4ccccc4c3Br)cn12
InChIKey: VMRATWSODGCRAX-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: PUBCHEM_BIOASSAY: Dose response for HTS for Beta-2AR agonists via FAP method from CP1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485366, AID492947, AID504448]
Measurement: EC50 = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 367.25, ALogP 5.14, HBA 3, HBD 0, PSA 26.53, QED 0.5
Compound (SMILES): COc1cc2c(cc1OC)C(C)N(S(=O)(=O)c1cnc(Cl)c(Cl)c1)CC2
InChIKey: HDMCBNFAMABHBD-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_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 12143 nM (pChEMBL 4.920000076293945)
Descriptors: MW 417.31, ALogP 3.71, HBA 5, HBD 0, PSA 68.73, QED 0.71
Compound (SMILES): Oc1ccc(Cn2ccnc2)c2cccnc12
InChIKey: FWRGZMWNWBBHLD-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 225.25, ALogP 2.19, HBA 4, HBD 1, PSA 50.94, QED 0.73
Compound (SMILES): COc1ccccc1CNC(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: LHUVKNSYJXRVJA-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Confirmation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 2528 (qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 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 = 18211.8 nM (pChEMBL 4.739999771118164)
Descriptors: MW 416.43, ALogP 3.98, HBA 6, HBD 1, PSA 90.66, QED 0.46
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2ccc(Br)o2)n1)c1ccc(Br)o1
InChIKey: KMMMDHBBWZTACE-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 455.06, ALogP 4.3, HBA 5, HBD 2, PSA 97.37, QED 0.61
Compound (SMILES): Oc1nc2cc3c(cc2cc1CN(Cc1ccc2c(c1)OCO2)Cc1nnnn1CC1CCCO1)OCO3
InChIKey: GAZWPVSYPIWYAE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 518.53, ALogP 2.77, HBA 12, HBD 1, PSA 126.11, QED 0.37
Compound (SMILES): O=C(Nc1ccc(Cn2cccn2)cc1)c1ccc(COc2ccccc2Br)cc1
InChIKey: MDWYJUCOMXZDAS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 462.35, ALogP 5.53, HBA 4, HBD 1, PSA 56.15, QED 0.39
Compound (SMILES): Cc1ccccc1C(=O)/C=C1\NC(=O)CS1
InChIKey: WIBUPYDOTYSKFW-WUXMJOGZSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 233.29, ALogP 1.88, HBA 3, HBD 1, PSA 46.17, QED 0.63
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)c1ccco1)CC2
InChIKey: DDLSXGSTTFWRJG-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 363.41, ALogP 4.08, HBA 4, HBD 0, PSA 51.91, QED 0.7
Compound (SMILES): CCOc1ccccc1Oc1coc2cc(O)ccc2c1=O
InChIKey: DGQHOSPYXVIASH-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 298.29, ALogP 3.69, HBA 5, HBD 1, PSA 68.9, QED 0.8
Compound (SMILES): Cc1ccccc1OCCNc1cc(N2CCCCC2)ccc1[N+](=O)[O-]
InChIKey: HWTRBHLFGDIXMD-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.44, ALogP 4.38, HBA 5, HBD 1, PSA 67.64, QED 0.45
Compound (SMILES): COC(=O)c1c(N2C(=O)[C@H]3[C@@H](C2=O)[C@]2(C(=O)Nc4c(C)cccc42)N2CCC[C@@H]32)sc(C)c1C
InChIKey: ORYPYSWFPIWMNC-RDQAEZFGSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 479.56, ALogP 2.89, HBA 7, HBD 1, PSA 96.02, QED 0.53
Compound (SMILES): O=C(COc1ccc2c(C(F)(F)F)cc(=O)oc2c1)NCc1cccs1
InChIKey: RTMSQTKXRVUXIB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 383.35, ALogP 3.57, HBA 5, HBD 1, PSA 68.54, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Cl)c(-c3nc4ncccc4o3)c2)c(C)c1
InChIKey: FIGPVBKLAFYECT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 377.83, ALogP 5.41, HBA 4, HBD 1, PSA 68.02, QED 0.52
Compound (SMILES): N#Cc1ccc(CN2CCCC3(CCN(S(=O)(=O)c4ccccc4)CC3)C2)cc1
InChIKey: VGJSWDDTANDUTJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 409.56, ALogP 3.63, HBA 4, HBD 0, PSA 64.41, QED 0.77
Compound (SMILES): Cc1c(C(=O)NN=C(S)Nc2cccc(Cl)c2)nnn1-c1ccccc1
InChIKey: MHIMLVBIWGWIHF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 386.87, ALogP 3.27, HBA 5, HBD 3, PSA 84.2, QED 0.28
Compound (SMILES): COC(=O)c1sc(NC(=O)C(C)C)c(C(=O)OC)c1C
InChIKey: OGDBHXICSMDODK-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 299.35, ALogP 2.22, HBA 6, HBD 1, PSA 81.7, QED 0.86
Compound (SMILES): C#CCOC(=O)NC(/C=C/CCCC)c1ccccc1
InChIKey: PWCIYWXRPUKMEK-JLHYYAGUSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 271.36, ALogP 3.83, HBA 2, HBD 1, PSA 38.33, QED 0.46
Compound (SMILES): O=C(NC1CCS(=O)(=O)C1)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIKey: VSWDJQDTXNUZAG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 386.5, ALogP 0.78, HBA 5, HBD 1, PSA 100.62, QED 0.82
Compound (SMILES): Cc1ccc(-c2nc3c(=O)n(-c4ccccc4)c4c(c(=O)n(C)c(=O)n4C)c3o2)cc1
InChIKey: WEVWFAGPJCIGPG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 414.42, ALogP 2.5, HBA 8, HBD 0, PSA 92.03, QED 0.44
Compound (SMILES): O=C(NCc1cccs1)c1noc2c1CCCCC2
InChIKey: BVOYFVULVOPFPG-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 276.36, ALogP 2.94, HBA 4, HBD 1, PSA 55.13, QED 0.88
Compound (SMILES): CCn1nc(C)cc1-c1nnc(Sc2ncc([N+](=O)[O-])s2)n1C
InChIKey: LAJNPBGTUNSKGJ-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 351.42, ALogP 2.52, HBA 10, HBD 0, PSA 104.56, QED 0.51
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CSCC(=O)Nc2nc(-c3cccs3)cs2)CC1
InChIKey: WXBKMEFFZICVBQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 454.6, ALogP 2.84, HBA 8, HBD 1, PSA 91.84, QED 0.69
Compound (SMILES): O=C(NN=C1c2ccccc2-c2ccccc21)c1ccccn1
InChIKey: HIZVFUNZHBQMHD-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 299.33, ALogP 3.24, HBA 3, HBD 1, PSA 54.35, QED 0.58
Compound (SMILES): CCCC(=O)N(CCc1ccc(OC)cc1)Cc1nc(O)c2ccccc2n1
InChIKey: HQFXHUSQWGEYSF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 379.46, ALogP 3.72, HBA 5, HBD 1, PSA 75.55, QED 0.65
Compound (SMILES): Clc1ccccc1-c1ccc2ncnc(NCCN3CCOCC3)c2c1
InChIKey: FYJBUNRSXXWFPK-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.87, ALogP 3.69, HBA 5, HBD 1, PSA 50.28, QED 0.74
Compound (SMILES): COc1ccc(NC(S)=Nc2ccc(C)c(Cl)c2)cc1OC
InChIKey: WPAJKYVSFZCBKB-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 336.84, ALogP 4.7, HBA 3, HBD 2, PSA 42.85, QED 0.48
Compound (SMILES): CCNc1nc(NC(C)C)nc(SCCOc2ccc(C)cc2)n1
InChIKey: NZQDIZLTOXEKBJ-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 347.49, ALogP 3.6, HBA 7, HBD 2, PSA 71.96, QED 0.53
Compound (SMILES): COc1ccc(C(=O)N2CCC[C@@]3(CCN(Cc4ccc(C#N)cc4)C3)C2)cc1
InChIKey: QCSRASWGIXYAQB-DEOSSOPVSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 389.5, ALogP 3.7, HBA 4, HBD 0, PSA 56.57, QED 0.8
Compound (SMILES): Nc1c(NCc2ccccc2F)c(=O)[nH]c(=O)n1Cc1ccccc1
InChIKey: XMJPBNRDUXDGBJ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 340.36, ALogP 1.92, HBA 5, HBD 3, PSA 92.91, QED 0.66
Compound (SMILES): COc1ccc(C(=O)CSc2n[nH]c(-c3ccco3)n2)cc1
InChIKey: LYIVLUSGSYMFIH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 315.35, ALogP 3.05, HBA 6, HBD 1, PSA 81.01, QED 0.56
Compound (SMILES): COc1c(C)cc(C(=O)C2CCCN(C3CCOCC3)C2)cc1C
InChIKey: GGIGBGWCBRNNIY-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 331.46, ALogP 3.39, HBA 4, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): COc1cc(/C=C(/C#N)c2nc(O)c3ccccc3n2)ccc1O
InChIKey: QIXLVYXPVYWNOA-WQLSENKSSA-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 319.32, ALogP 3.11, HBA 6, HBD 2, PSA 99.26, QED 0.72
Compound (SMILES): COc1ccc(NC(=O)c2c[nH]cn2)cc1
InChIKey: RARQDWVIRRVYEJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 217.23, ALogP 1.67, HBA 3, HBD 2, PSA 67.01, QED 0.82
Compound (SMILES): O=c1c2ccccc2nc(SCc2ccccc2)n1Cc1ccco1
InChIKey: CKYOKMZTBRVLQO-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 348.43, ALogP 4.33, HBA 5, HBD 0, PSA 48.03, QED 0.4
Compound (SMILES): Cc1ccc(NCCC(=O)c2cccs2)cc1C
InChIKey: IPSGMVQTYVHYFL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 259.37, ALogP 4.05, HBA 3, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): Cc1ccccc1NS(=O)(=O)c1ccc2[nH]c3c(c2c1)CCCCC3
InChIKey: DOXZZNRWYFWGOH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 354.48, ALogP 4.55, HBA 2, HBD 2, PSA 61.96, QED 0.68
Compound (SMILES): COc1ccc(/C=C(\C#N)C(=O)NCC2CCCO2)cc1OC
InChIKey: KKGGZBFGTNLORF-MDWZMJQESA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 316.36, ALogP 1.91, HBA 5, HBD 1, PSA 80.58, QED 0.64
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cs1)c1cccc([N+](=O)[O-])c1
InChIKey: LVWVNNWHCFOOJW-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 325.35, ALogP 3.97, HBA 5, HBD 1, PSA 85.13, QED 0.58
Compound (SMILES): CCCCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)cc1
InChIKey: AWVBEYBCKWTZSP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 478.57, ALogP 4.65, HBA 5, HBD 1, PSA 92.78, QED 0.38
Compound (SMILES): COc1ccccc1Nc1ccc(Nc2ccccc2OC)nn1
InChIKey: TZZVUCCMDJAURB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 322.37, ALogP 3.98, HBA 6, HBD 2, PSA 68.3, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc(C(S)=NCc2ccco2)cc1
InChIKey: VRLBEDQEHFAPQY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 274.35, ALogP 3.11, HBA 3, HBD 2, PSA 54.6, QED 0.51
Compound (SMILES): Cc1c(C(=O)Nc2ccc3c(c2)OCO3)sc2nc(-c3ccccc3)cn12
InChIKey: ZYBGAETWDZWPMW-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 377.43, ALogP 4.35, HBA 6, HBD 1, PSA 64.86, QED 0.58
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1Cc1ccccc1)NCc1ccco1
InChIKey: OMMUUESVHIDHBB-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 405.48, ALogP 3.45, HBA 6, HBD 1, PSA 77.13, QED 0.38
Compound (SMILES): COc1ccc(C(=O)NC(=S)Nc2ccc3c4c(cccc24)CC3)cc1OC
InChIKey: TTXUFXJBBGOFLT-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 392.48, ALogP 4.08, HBA 4, HBD 2, PSA 59.59, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)c2cc3ccccc3o2)cc1C
InChIKey: UADVDBXJDKVDHA-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 250.3, ALogP 4.28, HBA 2, HBD 0, PSA 30.21, QED 0.64
Compound (SMILES): COc1ccc2cnnc(SCC(=O)Nc3ccc(C(=O)O)cc3)c2c1OC
InChIKey: JVDFINSUFSEPOR-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 399.43, ALogP 3.08, HBA 7, HBD 2, PSA 110.64, QED 0.58
Compound (SMILES): COc1cc(C2C(C#N)=C(N)N(c3sc4c(c3C#N)CCCC4)C3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC
InChIKey: RZXBPKUMYOOQJP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 544.68, ALogP 5.47, HBA 9, HBD 1, PSA 121.6, QED 0.53
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c(-n2cccc2)c1C(=O)NCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: ISAVYVFDBWTSEF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 521.04, ALogP 4.71, HBA 6, HBD 1, PSA 58.33, QED 0.34
Compound (SMILES): Cc1cc(Cl)cc(Br)c1OCCCN1C(=O)NC(C)(C)C1=O
InChIKey: ONMCTLPHPVCUBU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 389.68, ALogP 3.51, HBA 3, HBD 1, PSA 58.64, QED 0.62
Compound (SMILES): CCOC(=O)c1c(NC(=O)C2C3C=CC(C3)C2C(=O)O)sc2c1CCCC2
InChIKey: RREYRSQFRXAEIL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 389.47, ALogP 3.27, HBA 5, HBD 2, PSA 92.7, QED 0.6
Compound (SMILES): Cc1noc(C)c1COc1cccc(C(=O)OCCOc2ccc(F)cc2)c1
InChIKey: JAEFOXANNAAWMF-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 385.39, ALogP 4.25, HBA 6, HBD 0, PSA 70.79, QED 0.43
Compound (SMILES): Cc1ccc(-n2nc(C)c3c(C)c(CCC(=O)Nc4ccc(CN5CCCC5)cc4)c(C)nc32)cc1
InChIKey: YVAMXCNRBXZMOF-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 481.64, ALogP 5.82, HBA 5, HBD 1, PSA 63.05, QED 0.36
Compound (SMILES): CCOC(=O)COc1ccccc1/C=C\[N+](=O)[O-]
InChIKey: AKHFFHDDAUYJKO-FPLPWBNLSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 251.24, ALogP 1.88, HBA 5, HBD 0, PSA 78.67, QED 0.44
Compound (SMILES): O=C(COc1ccc(Br)cc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1
InChIKey: RQBPNIZBHLOYBQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 503.4, ALogP 4.08, HBA 6, HBD 0, PSA 79.16, QED 0.44
Compound (SMILES): O=C1C=C2CC3(O)COc4c(ccc(O)c4O)C3=C2C=C1O
InChIKey: HLUCICHZHWJHLL-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured soluble pig heart MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by malachite green dye based spectrometric analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 300.27, ALogP 1.33, HBA 6, HBD 4, PSA 107.22, QED 0.54
Compound (SMILES): CCCn1c(N)c(C(=O)CSc2nnc(Cc3ccccc3)o2)c(=O)n(C)c1=O
InChIKey: WCNYDEMIOZYXBN-UHFFFAOYSA-N
Target: Solute carrier family 12 member 2/member 5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P55011
Assay: PUBCHEM_BIOASSAY: Identification of Novel Modulators of Cl- dependent Transport Process via HTS: Rubidium Flux. The purpose of this assay was to test lead compounds identified from thallium flux assays in radioactive rubidium [86Rb] flux assays for inhibition of KCC2 and NKCC1 function in HEK293 cells. (Class of assay: confirmatory) [Related pubchem assays: 1456 ]
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 415.48, ALogP 1.49, HBA 10, HBD 1, PSA 126.01, QED 0.43
Compound (SMILES): O=C1C=C2CC3(O)COc4c(ccc(O)c4O)C3=C2C=C1O
InChIKey: HLUCICHZHWJHLL-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia coli Rosetta(DE3) pLysS/human HSP10 expressed in Escherichia coli Rosetta(DE3) assessed as reduction in HSP60/HSP10-mediated denatured MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by malachite green dye based spectrometric analysis
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 300.27, ALogP 1.33, HBA 6, HBD 4, PSA 107.22, QED 0.54
Compound (SMILES): O=C(COC(=O)c1ccccc1C(=O)c1ccccc1)Nc1cccc([N+](=O)[O-])c1
InChIKey: PTDJLAUWKZPTHV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 404.38, ALogP 3.62, HBA 6, HBD 1, PSA 115.61, QED 0.28
Compound (SMILES): CCCCC(=O)NN/C=C1\C(=O)NC(=O)N(Cc2ccco2)C1=O
InChIKey: APQGZXSXLUUMEN-DHZHZOJOSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  13730 nM (pChEMBL 4.861999988555908)
Descriptors: MW 334.33, ALogP 0.55, HBA 6, HBD 3, PSA 120.75, QED 0.38
Compound (SMILES): N#C/C(=C\c1cccs1)C(=O)c1ccccc1Cl
InChIKey: ZTBBBQXDOCJHPD-CSKARUKUSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 273.74, ALogP 4.19, HBA 3, HBD 0, PSA 40.86, QED 0.48
Compound (SMILES): Cc1ccc(-c2nc3cc(NC(=O)C(C)C)ccc3o2)cc1C
InChIKey: PEBWFCOQHWOFFA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 308.38, ALogP 4.71, HBA 3, HBD 1, PSA 55.13, QED 0.76
Compound (SMILES): Cc1cc(OCc2cc(C(=O)N(C)Cc3ccccn3)no2)cc(C)c1Cl
InChIKey: OTDZNPWVUVWOPT-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 385.85, ALogP 4.19, HBA 5, HBD 0, PSA 68.46, QED 0.64
Compound (SMILES): COc1cccc(N(C(=O)Cn2nnc(-c3ccc(C)cc3)n2)C(C(=O)NC(C)(C)C)c2c[nH]c3ccccc23)c1
InChIKey: ADWRBJOJHVJCPG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 551.65, ALogP 4.83, HBA 7, HBD 2, PSA 118.03, QED 0.29
Compound (SMILES): Cc1ccccc1N=C1N=C(S)N(c2ccccc2)C12CCCCC2
InChIKey: BQJFIJOJSBIPJK-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 349.5, ALogP 5.53, HBA 2, HBD 1, PSA 27.96, QED 0.71
Compound (SMILES): CC(=O)Nc1ccc(Nc2nc3c(S(=O)(=O)c4ccc(C)c(C)c4)nnn3c3ccccc23)cc1
InChIKey: ZUKMPOATJMQCPN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 486.56, ALogP 4.43, HBA 8, HBD 2, PSA 118.35, QED 0.38
Compound (SMILES): N#C/C(=C(\O)Nc1ccccc1)c1nc2ccccc2[nH]1
InChIKey: VZMPUXOZPMMPNI-FOWTUZBSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 276.3, ALogP 3.43, HBA 4, HBD 3, PSA 84.73, QED 0.51
Compound (SMILES): Cc1cc(Cl)c2oc(C(=O)N3CCN(C(=O)c4ccco4)CC3)c(C)c2c1
InChIKey: XFCFHPTXRQRSOI-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 21740 nM (pChEMBL 4.659999847412109)
Descriptors: MW 386.84, ALogP 3.89, HBA 4, HBD 0, PSA 66.9, QED 0.67
Compound (SMILES): O=C(CSC1=Nc2ccccc2C2=NC(c3ccccc3)C(=O)N12)NC1CCCCC1
InChIKey: REBRIOSAXOKTNJ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 432.55, ALogP 4.2, HBA 5, HBD 1, PSA 74.13, QED 0.79
Compound (SMILES): COc1ccc2[nH]cc(CCNc3cc(-c4ccccc4C)ncn3)c2c1
InChIKey: KNFWSOQBHLPKEI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 358.45, ALogP 4.6, HBA 4, HBD 2, PSA 62.83, QED 0.53
Compound (SMILES): CCCCOc1nc2ccccc2c(=O)n1-c1ccccc1
InChIKey: WPWUMAZTBQXSIV-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: PUBCHEM_BIOASSAY: Dose response cell-based screening assay for antagonists of neuropeptide Y receptor Y2 (NPY-Y2). (Class of assay: confirmatory) [Related pubchem assays: 793, 1257, 1256 ]
Measurement: IC50 = 8151 nM (pChEMBL 5.090000152587891)
Descriptors: MW 294.35, ALogP 3.56, HBA 4, HBD 0, PSA 44.12, QED 0.68
Compound (SMILES): C=CCO[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIKey: PZBPKYOVPCNPJY-AWEZNQCLSA-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 297.19, ALogP 4.13, HBA 3, HBD 0, PSA 27.05, QED 0.75
Compound (SMILES): COc1ccc(CCC(=O)N2CCc3ccccc32)cc1
InChIKey: YNLDGIXBZMPJDY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 281.36, ALogP 3.22, HBA 2, HBD 0, PSA 29.54, QED 0.86
Compound (SMILES): CN(C)c1ccc(NC(=O)CN2C(=O)CN=C(c3ccccc3)c3ccccc32)cc1
InChIKey: INHKRAUHZHFOQE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 412.49, ALogP 3.58, HBA 4, HBD 1, PSA 65.01, QED 0.7
Compound (SMILES): COc1ccccc1CC(Cc1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1
InChIKey: FQFJIJMMCVBRBL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 382.47, ALogP 5.02, HBA 3, HBD 2, PSA 66.59, QED 0.43
Compound (SMILES): O=C(Nc1ccc(NC(=O)C2CCCCC2)cn1)c1ccco1
InChIKey: RNXYQZUWDQMJLD-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 313.36, ALogP 3.45, HBA 4, HBD 2, PSA 84.23, QED 0.91
Compound (SMILES): CCN1CCCC1Cn1cnc2c3cc(Cl)ccc3nc-2c1O
InChIKey: ZUVUPPPKADRUNF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 330.82, ALogP 3.38, HBA 5, HBD 1, PSA 54.18, QED 0.8
Compound (SMILES): COc1cccc(/C=C2\SC(=S)N(CCCC(=O)N3CCCC3)C2=O)c1
InChIKey: FSZVGHITOGEMAS-SSZFMOIBSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 71140 nM (pChEMBL 4.150000095367432)
Descriptors: MW 390.53, ALogP 3.3, HBA 5, HBD 0, PSA 49.85, QED 0.55
Compound (SMILES): O=C1/C(=C/c2cccs2)N=C(c2cccs2)N1Nc1ccccc1
InChIKey: VTBVJCRDJRPHLQ-QINSGFPZSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 351.46, ALogP 4.47, HBA 5, HBD 1, PSA 44.7, QED 0.71
Compound (SMILES): CCCCOC(=O)Cn1c(=O)c2c(nc(Br)n2Cc2ccccc2)n(C)c1=O
InChIKey: RVVONXJAJXTIKM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 449.31, ALogP 2.05, HBA 8, HBD 0, PSA 88.12, QED 0.31
Compound (SMILES): Cc1cc(C(=O)CCl)c(C)n1-c1ccon1
InChIKey: AMUMCOAHTVMOAC-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 238.67, ALogP 2.5, HBA 4, HBD 0, PSA 48.03, QED 0.61
Compound (SMILES): CC(C)Cn1c(N)c(C(=O)CSc2cc(Cl)ccc2Cl)c(=O)n(C)c1=O
InChIKey: NGFWBXIASZRBTO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 416.33, ALogP 3.07, HBA 7, HBD 1, PSA 87.09, QED 0.58
Compound (SMILES): CN(C)c1ccc(Nc2ncnc3sc4c(c23)CCCC4)cc1
InChIKey: INFLVPGJBQKTPD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.45, ALogP 4.38, HBA 5, HBD 1, PSA 41.05, QED 0.78