lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12
InChIKey: XXSMGPRMXLTPCZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.88, ALogP 3.78, HBA 4, HBD 2, PSA 48.39, QED 0.73
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1cccc([N+](=O)[O-])c1
InChIKey: SVJMLYUFVDMUHP-XIFFEERXSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: PDSP Secondary Binding target: DRD5 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 1242.51 nM (pChEMBL 5.909999847412109)
Descriptors: MW 609.72, ALogP 6.02, HBA 8, HBD 1, PSA 111.01, QED 0.13
Compound (SMILES): N=C(N)NCCCCCCC(=O)NC(O)C(=O)NCCCCNCCCN
InChIKey: IDINUJSAMVOPCM-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human ADRB1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 387.53, ALogP -1.31, HBA 6, HBD 8, PSA 178.38, QED 0.07
Compound (SMILES): COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1
InChIKey: YAEMHJKFIIIULI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta using YRRAAVPPSPSLSRHSSPHQS(p) EDEEE substrate peptide and [gamma-33P-ATP] incubated for 40 mins by scintillation counting method
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 308.32, ALogP 2.38, HBA 6, HBD 2, PSA 106.39, QED 0.65
Compound (SMILES): COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1
InChIKey: MYQAUKPBNJWPIE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Binding constant for full-length CDK5
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 366.42, ALogP 2.83, HBA 7, HBD 2, PSA 105.51, QED 0.66
Compound (SMILES): Cn1cnc([N+](=O)[O-])c1Sc1ncnc2[nH]cnc12
InChIKey: LMEKQMALGUDUQG-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 277.27, ALogP 1.15, HBA 8, HBD 1, PSA 115.42, QED 0.43
Compound (SMILES): COc1cc2ncnc(Nc3ccc(O)cc3)c2cc1OC
InChIKey: HOZUXBLMYUPGPZ-UHFFFAOYSA-N
Target: UMP-CMP kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30085
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 297.31, ALogP 3.1, HBA 6, HBD 2, PSA 76.5, QED 0.72
Compound (SMILES): CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12
InChIKey: XXSMGPRMXLTPCZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.88, ALogP 3.78, HBA 4, HBD 2, PSA 48.39, QED 0.73
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1cccc([N+](=O)[O-])c1
InChIKey: SVJMLYUFVDMUHP-XIFFEERXSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: PDSP Secondary Binding target: HRH1 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 89.66 nM (pChEMBL 7.050000190734863)
Descriptors: MW 609.72, ALogP 6.02, HBA 8, HBD 1, PSA 111.01, QED 0.13
Compound (SMILES): N=C(N)NCCCCCCC(=O)NC(O)C(=O)NCCCCNCCCN
InChIKey: IDINUJSAMVOPCM-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human ADRB2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 387.53, ALogP -1.31, HBA 6, HBD 8, PSA 178.38, QED 0.07
Compound (SMILES): COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1
InChIKey: YAEMHJKFIIIULI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Mus musculus
UniProt: Q9WV60
Assay: Inhibition of human GSK-3beta in mouse 3T3 fibroblasts stably expressing four-repeat tau protein assessed as reduction in tau S396 phosphorylation after 4 hrs post dose by Western blot
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 308.32, ALogP 2.38, HBA 6, HBD 2, PSA 106.39, QED 0.65
Compound (SMILES): COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1
InChIKey: MYQAUKPBNJWPIE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Binding constant for full-length CDK7
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 366.42, ALogP 2.83, HBA 7, HBD 2, PSA 105.51, QED 0.66
Compound (SMILES): Cn1cnc([N+](=O)[O-])c1Sc1ncnc2[nH]cnc12
InChIKey: LMEKQMALGUDUQG-UHFFFAOYSA-N
Target: Hemoglobin subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P68871
Assay: PUBCHEM_BIOASSAY: Confirmation and Secondary Assay for Modulators of Hemoglobin Beta Chain Splicing at IVS2 654 locus. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 277.27, ALogP 1.15, HBA 8, HBD 1, PSA 115.42, QED 0.43
Compound (SMILES): COc1cc2ncnc(Nc3ccc(O)cc3)c2cc1OC
InChIKey: HOZUXBLMYUPGPZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 297.31, ALogP 3.1, HBA 6, HBD 2, PSA 76.5, QED 0.72
Compound (SMILES): CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12
InChIKey: XXSMGPRMXLTPCZ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human OPRD1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 335.88, ALogP 3.78, HBA 4, HBD 2, PSA 48.39, QED 0.73
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1cccc([N+](=O)[O-])c1
InChIKey: SVJMLYUFVDMUHP-XIFFEERXSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: PDSP Secondary Binding target: HRH3 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 2135.5 nM (pChEMBL 5.670000076293945)
Descriptors: MW 609.72, ALogP 6.02, HBA 8, HBD 1, PSA 111.01, QED 0.13
Compound (SMILES): COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1
InChIKey: YAEMHJKFIIIULI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant full length human His-tagged GSK3beta expressed in baculovirus expression system using ser/thr-9 peptide as substrate measured after 1 hr by Z'-Lyte assay
Measurement: IC50 = 2.07 nM (pChEMBL 8.680000305175781)
Descriptors: MW 308.32, ALogP 2.38, HBA 6, HBD 2, PSA 106.39, QED 0.65
Compound (SMILES): COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1
InChIKey: MYQAUKPBNJWPIE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Binding constant for full-length CDK9
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 366.42, ALogP 2.83, HBA 7, HBD 2, PSA 105.51, QED 0.66
Compound (SMILES): Cn1cnc([N+](=O)[O-])c1Sc1ncnc2[nH]cnc12
InChIKey: LMEKQMALGUDUQG-UHFFFAOYSA-N
Target: Hemoglobin subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P68871
Assay: PUBCHEM_BIOASSAY: Confirmation and Secondary Assay for Modulators of Hemoglobin Beta Chain Splicing at IVS2 654 locus. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 277.27, ALogP 1.15, HBA 8, HBD 1, PSA 115.42, QED 0.43
Compound (SMILES): COc1cc2ncnc(Nc3ccc(O)cc3)c2cc1OC
InChIKey: HOZUXBLMYUPGPZ-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 297.31, ALogP 3.1, HBA 6, HBD 2, PSA 76.5, QED 0.72
Compound (SMILES): CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12
InChIKey: XXSMGPRMXLTPCZ-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity towards human TBXA2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.88, ALogP 3.78, HBA 4, HBD 2, PSA 48.39, QED 0.73
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1cccc([N+](=O)[O-])c1
InChIKey: SVJMLYUFVDMUHP-XIFFEERXSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: PDSP Secondary Binding target: HTR1A - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 538.52 nM (pChEMBL 6.269999980926514)
Descriptors: MW 609.72, ALogP 6.02, HBA 8, HBD 1, PSA 111.01, QED 0.13
Compound (SMILES): COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1
InChIKey: YAEMHJKFIIIULI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK3beta using prephosphorylated peptide as substrate measured after 30 mins by Kinase-glo luminescence assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 308.32, ALogP 2.38, HBA 6, HBD 2, PSA 106.39, QED 0.65
Compound (SMILES): COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1
InChIKey: MYQAUKPBNJWPIE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQU5
Assay: Binding constant for PAK6 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 366.42, ALogP 2.83, HBA 7, HBD 2, PSA 105.51, QED 0.66
Compound (SMILES): Cn1cnc([N+](=O)[O-])c1Sc1ncnc2[nH]cnc12
InChIKey: LMEKQMALGUDUQG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 277.27, ALogP 1.15, HBA 8, HBD 1, PSA 115.42, QED 0.43
Compound (SMILES): COc1cc2ncnc(Nc3ccc(O)cc3)c2cc1OC
InChIKey: HOZUXBLMYUPGPZ-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 297.31, ALogP 3.1, HBA 6, HBD 2, PSA 76.5, QED 0.72
Compound (SMILES): CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12
InChIKey: XXSMGPRMXLTPCZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 335.88, ALogP 3.78, HBA 4, HBD 2, PSA 48.39, QED 0.73
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1cccc([N+](=O)[O-])c1
InChIKey: SVJMLYUFVDMUHP-XIFFEERXSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: PDSP Secondary Binding target: HTR1B - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 365.64 nM (pChEMBL 6.440000057220459)
Descriptors: MW 609.72, ALogP 6.02, HBA 8, HBD 1, PSA 111.01, QED 0.13
Compound (SMILES): COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1
InChIKey: YAEMHJKFIIIULI-UHFFFAOYSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) incubated up to 1 hr in presence of fluorescent protein substrate by FRET-based-LC3 cleavage assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 308.32, ALogP 2.38, HBA 6, HBD 2, PSA 106.39, QED 0.65
Compound (SMILES): COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1
InChIKey: MYQAUKPBNJWPIE-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H093
Assay: Binding constant for SNARK kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 366.42, ALogP 2.83, HBA 7, HBD 2, PSA 105.51, QED 0.66
Compound (SMILES): Cn1cnc([N+](=O)[O-])c1Sc1ncnc2[nH]cnc12
InChIKey: LMEKQMALGUDUQG-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 277.27, ALogP 1.15, HBA 8, HBD 1, PSA 115.42, QED 0.43
Compound (SMILES): COc1cc2ncnc(Nc3ccc(O)cc3)c2cc1OC
InChIKey: HOZUXBLMYUPGPZ-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 297.31, ALogP 3.1, HBA 6, HBD 2, PSA 76.5, QED 0.72
Compound (SMILES): CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12
InChIKey: XXSMGPRMXLTPCZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.88, ALogP 3.78, HBA 4, HBD 2, PSA 48.39, QED 0.73
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1cccc([N+](=O)[O-])c1
InChIKey: SVJMLYUFVDMUHP-XIFFEERXSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: PDSP Secondary Binding target: HTR2C - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 1854.81 nM (pChEMBL 5.730000019073486)
Descriptors: MW 609.72, ALogP 6.02, HBA 8, HBD 1, PSA 111.01, QED 0.13
Compound (SMILES): COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1
InChIKey: YAEMHJKFIIIULI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) expressed in 3T3 cells assessed as reduction in tau phosphorylation incubated 4 hrs by Western blotting analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 308.32, ALogP 2.38, HBA 6, HBD 2, PSA 106.39, QED 0.65
Compound (SMILES): COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1
InChIKey: MYQAUKPBNJWPIE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Binding constant for SNF1LK kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 366.42, ALogP 2.83, HBA 7, HBD 2, PSA 105.51, QED 0.66
Compound (SMILES): Cn1cnc([N+](=O)[O-])c1Sc1ncnc2[nH]cnc12
InChIKey: LMEKQMALGUDUQG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 277.27, ALogP 1.15, HBA 8, HBD 1, PSA 115.42, QED 0.43
Compound (SMILES): COc1cc2ncnc(Nc3ccc(O)cc3)c2cc1OC
InChIKey: HOZUXBLMYUPGPZ-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCP0
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 297.31, ALogP 3.1, HBA 6, HBD 2, PSA 76.5, QED 0.72
Compound (SMILES): CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12
InChIKey: XXSMGPRMXLTPCZ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human AVPR1A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.88, ALogP 3.78, HBA 4, HBD 2, PSA 48.39, QED 0.73
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1cccc([N+](=O)[O-])c1
InChIKey: SVJMLYUFVDMUHP-XIFFEERXSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PDSP Secondary Binding target: HTR5A - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 430.53 nM (pChEMBL 6.369999885559082)
Descriptors: MW 609.72, ALogP 6.02, HBA 8, HBD 1, PSA 111.01, QED 0.13
Compound (SMILES): COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1
InChIKey: YAEMHJKFIIIULI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 308.32, ALogP 2.38, HBA 6, HBD 2, PSA 106.39, QED 0.65
Compound (SMILES): COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1
InChIKey: MYQAUKPBNJWPIE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding constant for SRC kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 366.42, ALogP 2.83, HBA 7, HBD 2, PSA 105.51, QED 0.66
Compound (SMILES): Cn1cnc([N+](=O)[O-])c1Sc1ncnc2[nH]cnc12
InChIKey: LMEKQMALGUDUQG-UHFFFAOYSA-N
Target: Hemoglobin subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P68871
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Hemoglobin Beta Chain Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 277.27, ALogP 1.15, HBA 8, HBD 1, PSA 115.42, QED 0.43
Compound (SMILES): COc1cc2ncnc(Nc3ccc(O)cc3)c2cc1OC
InChIKey: HOZUXBLMYUPGPZ-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 297.31, ALogP 3.1, HBA 6, HBD 2, PSA 76.5, QED 0.72
Compound (SMILES): CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12
InChIKey: XXSMGPRMXLTPCZ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity towards human AVPR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.88, ALogP 3.78, HBA 4, HBD 2, PSA 48.39, QED 0.73
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1cccc([N+](=O)[O-])c1
InChIKey: SVJMLYUFVDMUHP-XIFFEERXSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: PDSP Secondary Binding target: HTR6 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 878.01 nM (pChEMBL 6.059999942779541)
Descriptors: MW 609.72, ALogP 6.02, HBA 8, HBD 1, PSA 111.01, QED 0.13
Compound (SMILES): COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1
InChIKey: YAEMHJKFIIIULI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC42BPA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 308.32, ALogP 2.38, HBA 6, HBD 2, PSA 106.39, QED 0.65
Compound (SMILES): COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1
InChIKey: MYQAUKPBNJWPIE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Srms (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3Y6
Assay: Binding constant for SRMS kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 366.42, ALogP 2.83, HBA 7, HBD 2, PSA 105.51, QED 0.66
Compound (SMILES): Cn1cnc([N+](=O)[O-])c1Sc1ncnc2[nH]cnc12
InChIKey: LMEKQMALGUDUQG-UHFFFAOYSA-N
Target: Hemoglobin subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P68871
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Hemoglobin Beta Chain Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 277.27, ALogP 1.15, HBA 8, HBD 1, PSA 115.42, QED 0.43
Compound (SMILES): COc1cc2ncnc(Nc3ccc(O)cc3)c2cc1OC
InChIKey: HOZUXBLMYUPGPZ-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6M4
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 297.31, ALogP 3.1, HBA 6, HBD 2, PSA 76.5, QED 0.72
Compound (SMILES): CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12
InChIKey: XXSMGPRMXLTPCZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibition of human PTGS2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.88, ALogP 3.78, HBA 4, HBD 2, PSA 48.39, QED 0.73
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1cccc([N+](=O)[O-])c1
InChIKey: SVJMLYUFVDMUHP-XIFFEERXSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: PDSP Secondary Binding target: HTR7 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 312.96 nM (pChEMBL 6.5)
Descriptors: MW 609.72, ALogP 6.02, HBA 8, HBD 1, PSA 111.01, QED 0.13
Compound (SMILES): COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1
InChIKey: YAEMHJKFIIIULI-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IKBKB
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 308.32, ALogP 2.38, HBA 6, HBD 2, PSA 106.39, QED 0.65
Compound (SMILES): COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1
InChIKey: MYQAUKPBNJWPIE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 16 (SINGLE PROTEIN), Homo sapiens
UniProt: O75716
Assay: Binding constant for STK16 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 366.42, ALogP 2.83, HBA 7, HBD 2, PSA 105.51, QED 0.66
Compound (SMILES): Cn1cnc([N+](=O)[O-])c1Sc1ncnc2[nH]cnc12
InChIKey: LMEKQMALGUDUQG-UHFFFAOYSA-N
Target: Hemoglobin subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P68871
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Hemoglobin Beta Chain Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 277.27, ALogP 1.15, HBA 8, HBD 1, PSA 115.42, QED 0.43
Compound (SMILES): COc1cc2ncnc(Nc3ccc(O)cc3)c2cc1OC
InChIKey: HOZUXBLMYUPGPZ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 297.31, ALogP 3.1, HBA 6, HBD 2, PSA 76.5, QED 0.72
Compound (SMILES): CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12
InChIKey: XXSMGPRMXLTPCZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (NIBR assay) measured by fluorescence polarization method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.88, ALogP 3.78, HBA 4, HBD 2, PSA 48.39, QED 0.73
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1cccc([N+](=O)[O-])c1
InChIKey: SVJMLYUFVDMUHP-XIFFEERXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PDSP Secondary Binding target: OPRD1 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 399.35 nM (pChEMBL 6.400000095367432)
Descriptors: MW 609.72, ALogP 6.02, HBA 8, HBD 1, PSA 111.01, QED 0.13
Compound (SMILES): COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1
InChIKey: YAEMHJKFIIIULI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: JAK2
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 308.32, ALogP 2.38, HBA 6, HBD 2, PSA 106.39, QED 0.65
Compound (SMILES): COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1
InChIKey: MYQAUKPBNJWPIE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 36 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRP7
Assay: Binding constant for STK36 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 366.42, ALogP 2.83, HBA 7, HBD 2, PSA 105.51, QED 0.66
Compound (SMILES): Cn1cnc([N+](=O)[O-])c1Sc1ncnc2[nH]cnc12
InChIKey: LMEKQMALGUDUQG-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 277.27, ALogP 1.15, HBA 8, HBD 1, PSA 115.42, QED 0.43
Compound (SMILES): COc1cc2ncnc(Nc3ccc(O)cc3)c2cc1OC
InChIKey: HOZUXBLMYUPGPZ-UHFFFAOYSA-N
Target: Cytochrome c1, heme protein, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P08574
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 297.31, ALogP 3.1, HBA 6, HBD 2, PSA 76.5, QED 0.72
Compound (SMILES): CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12
InChIKey: XXSMGPRMXLTPCZ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human HRH2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.88, ALogP 3.78, HBA 4, HBD 2, PSA 48.39, QED 0.73
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1cccc([N+](=O)[O-])c1
InChIKey: SVJMLYUFVDMUHP-XIFFEERXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PDSP Secondary Binding target: OPRK1 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 346.85 nM (pChEMBL 6.460000038146973)
Descriptors: MW 609.72, ALogP 6.02, HBA 8, HBD 1, PSA 111.01, QED 0.13
Compound (SMILES): COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1
InChIKey: YAEMHJKFIIIULI-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 308.32, ALogP 2.38, HBA 6, HBD 2, PSA 106.39, QED 0.65
Compound (SMILES): COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1
InChIKey: MYQAUKPBNJWPIE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Binding constant for SYK kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 366.42, ALogP 2.83, HBA 7, HBD 2, PSA 105.51, QED 0.66
Compound (SMILES): Cn1cnc([N+](=O)[O-])c1Sc1ncnc2[nH]cnc12
InChIKey: LMEKQMALGUDUQG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 277.27, ALogP 1.15, HBA 8, HBD 1, PSA 115.42, QED 0.43
Compound (SMILES): COc1cc2ncnc(Nc3ccc(O)cc3)c2cc1OC
InChIKey: HOZUXBLMYUPGPZ-UHFFFAOYSA-N
Target: Deoxycytidine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P27707
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 297.31, ALogP 3.1, HBA 6, HBD 2, PSA 76.5, QED 0.72
Compound (SMILES): CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12
InChIKey: XXSMGPRMXLTPCZ-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human BDKRB2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.88, ALogP 3.78, HBA 4, HBD 2, PSA 48.39, QED 0.73
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1cccc([N+](=O)[O-])c1
InChIKey: SVJMLYUFVDMUHP-XIFFEERXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PDSP Secondary Binding target: OPRM1 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 128.53 nM (pChEMBL 6.889999866485596)
Descriptors: MW 609.72, ALogP 6.02, HBA 8, HBD 1, PSA 111.01, QED 0.13
Compound (SMILES): COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1
InChIKey: YAEMHJKFIIIULI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK4
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 308.32, ALogP 2.38, HBA 6, HBD 2, PSA 106.39, QED 0.65
Compound (SMILES): COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1
InChIKey: MYQAUKPBNJWPIE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Binding constant for TEC kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 366.42, ALogP 2.83, HBA 7, HBD 2, PSA 105.51, QED 0.66
Compound (SMILES): Cn1cnc([N+](=O)[O-])c1Sc1ncnc2[nH]cnc12
InChIKey: LMEKQMALGUDUQG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 277.27, ALogP 1.15, HBA 8, HBD 1, PSA 115.42, QED 0.43
Compound (SMILES): COc1cc2ncnc(Nc3ccc(O)cc3)c2cc1OC
InChIKey: HOZUXBLMYUPGPZ-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 297.31, ALogP 3.1, HBA 6, HBD 2, PSA 76.5, QED 0.72
Compound (SMILES): CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12
InChIKey: XXSMGPRMXLTPCZ-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human GHSR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.88, ALogP 3.78, HBA 4, HBD 2, PSA 48.39, QED 0.73
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1cccc([N+](=O)[O-])c1
InChIKey: SVJMLYUFVDMUHP-XIFFEERXSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: PDSP Secondary Binding target: SIGMAR1 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 320.37 nM (pChEMBL 6.489999771118164)
Descriptors: MW 609.72, ALogP 6.02, HBA 8, HBD 1, PSA 111.01, QED 0.13
Compound (SMILES): COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1
InChIKey: YAEMHJKFIIIULI-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSF1R
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 308.32, ALogP 2.38, HBA 6, HBD 2, PSA 106.39, QED 0.65
Compound (SMILES): COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1
InChIKey: MYQAUKPBNJWPIE-UHFFFAOYSA-N
Target: Dual specificity testis-specific protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15569
Assay: Binding constant for TESK1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 366.42, ALogP 2.83, HBA 7, HBD 2, PSA 105.51, QED 0.66
Compound (SMILES): Cn1cnc([N+](=O)[O-])c1Sc1ncnc2[nH]cnc12
InChIKey: LMEKQMALGUDUQG-UHFFFAOYSA-N
Target: Geminin (SINGLE PROTEIN), Homo sapiens
UniProt: O75496
Assay: PUBCHEM_BIOASSAY: Validation screen for small molecules that induce DNA re-replication in MCF 10A normal breast cells. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 277.27, ALogP 1.15, HBA 8, HBD 1, PSA 115.42, QED 0.43
Compound (SMILES): COc1cc2ncnc(Nc3ccc(O)cc3)c2cc1OC
InChIKey: HOZUXBLMYUPGPZ-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 297.31, ALogP 3.1, HBA 6, HBD 2, PSA 76.5, QED 0.72
Compound (SMILES): CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12
InChIKey: XXSMGPRMXLTPCZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Compound was evaluated for inhibition of rat Ptgs1 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.88, ALogP 3.78, HBA 4, HBD 2, PSA 48.39, QED 0.73
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1cccc([N+](=O)[O-])c1
InChIKey: SVJMLYUFVDMUHP-XIFFEERXSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: PDSP Secondary Binding target: SLC6A2 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 857.24 nM (pChEMBL 6.070000171661377)
Descriptors: MW 609.72, ALogP 6.02, HBA 8, HBD 1, PSA 111.01, QED 0.13
Compound (SMILES): COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1
InChIKey: YAEMHJKFIIIULI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROCK1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 308.32, ALogP 2.38, HBA 6, HBD 2, PSA 106.39, QED 0.65
Compound (SMILES): COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1
InChIKey: MYQAUKPBNJWPIE-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Binding constant for TGFBR1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 366.42, ALogP 2.83, HBA 7, HBD 2, PSA 105.51, QED 0.66
Compound (SMILES): Cn1cnc([N+](=O)[O-])c1Sc1ncnc2[nH]cnc12
InChIKey: LMEKQMALGUDUQG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 277.27, ALogP 1.15, HBA 8, HBD 1, PSA 115.42, QED 0.43
Compound (SMILES): COc1cc2ncnc(Nc3ccc(O)cc3)c2cc1OC
InChIKey: HOZUXBLMYUPGPZ-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 297.31, ALogP 3.1, HBA 6, HBD 2, PSA 76.5, QED 0.72
Compound (SMILES): CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12
InChIKey: XXSMGPRMXLTPCZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards human NR3C1 in an in vitro cell free assay measured by filtration, radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.88, ALogP 3.78, HBA 4, HBD 2, PSA 48.39, QED 0.73
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1cccc([N+](=O)[O-])c1
InChIKey: SVJMLYUFVDMUHP-XIFFEERXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: PDSP Secondary Binding target: SLC6A3 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 590.61 nM (pChEMBL 6.230000019073486)
Descriptors: MW 609.72, ALogP 6.02, HBA 8, HBD 1, PSA 111.01, QED 0.13
Compound (SMILES): COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1
InChIKey: YAEMHJKFIIIULI-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IRAK4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 308.32, ALogP 2.38, HBA 6, HBD 2, PSA 106.39, QED 0.65
Compound (SMILES): COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1
InChIKey: MYQAUKPBNJWPIE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Binding constant for full-length CLK1
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 366.42, ALogP 2.83, HBA 7, HBD 2, PSA 105.51, QED 0.66
Compound (SMILES): Cn1cnc([N+](=O)[O-])c1Sc1ncnc2[nH]cnc12
InChIKey: LMEKQMALGUDUQG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 277.27, ALogP 1.15, HBA 8, HBD 1, PSA 115.42, QED 0.43
Compound (SMILES): COc1cc2ncnc(Nc3ccc(O)cc3)c2cc1OC
InChIKey: HOZUXBLMYUPGPZ-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DDX1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92499
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 297.31, ALogP 3.1, HBA 6, HBD 2, PSA 76.5, QED 0.72