lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C1=Cc2cccc(OCC3CNCCO3)c2C1
InChIKey: MADRVGBADLFHMO-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human EDNRA in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 231.29, ALogP 1.62, HBA 3, HBD 1, PSA 30.49, QED 0.86
Compound (SMILES): O=S1(=O)CCN(CN2CCS(=O)(=O)NC2)CN1
InChIKey: AJKIRUJIDFJUKJ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.36, ALogP -2.67, HBA 6, HBD 2, PSA 98.82, QED 0.57
Compound (SMILES): C=CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC
InChIKey: RYJXBGGBZJGVQF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Agonist activity at rat Ar in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.47, ALogP 0.73, HBA 6, HBD 2, PSA 110.96, QED 0.64
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC
InChIKey: ONIQOQHATWINJY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
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 501.51, ALogP 5.54, HBA 6, HBD 2, PSA 98.78, QED 0.31
Compound (SMILES): CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1
InChIKey: DYNHJHQFHQTFTP-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 443.55, ALogP 3.92, HBA 7, HBD 1, PSA 78.43, QED 0.5
Compound (SMILES): Cc1c(C(=O)Nc2ccc(N3C[C@@H](C)O[C@@H](C)C3)nc2)cccc1-c1ccc(OC(F)(F)F)cc1
InChIKey: VZZJRYRQSPEMTK-CALCHBBNSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR183
Measurement: IC50 = 3173.51 nM (pChEMBL 5.5)
Descriptors: MW 485.51, ALogP 5.82, HBA 5, HBD 1, PSA 63.69, QED 0.49
Compound (SMILES): CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1
InChIKey: XUZMWHLSFXCVMG-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 371.43, ALogP 1.1, HBA 7, HBD 1, PSA 120.56, QED 0.72
Compound (SMILES): Cn1cc(CNCC2CCN(c3ncc(C(=O)NO)cn3)CC2)c2ccccc21
InChIKey: PAWIYAYFNXQGAP-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10 (unknown origin)
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 394.48, ALogP 2.09, HBA 7, HBD 3, PSA 95.31, QED 0.44
Compound (SMILES): O=S1(=O)CCN(CN2CCS(=O)(=O)NC2)CN1
InChIKey: AJKIRUJIDFJUKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.36, ALogP -2.67, HBA 6, HBD 2, PSA 98.82, QED 0.57
Compound (SMILES): C=CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC
InChIKey: RYJXBGGBZJGVQF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 extracted from Escherichia coli BL21 (DE3) cells incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 2723 nM (pChEMBL 5.570000171661377)
Descriptors: MW 383.47, ALogP 0.73, HBA 6, HBD 2, PSA 110.96, QED 0.64
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC
InChIKey: ONIQOQHATWINJY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S2
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 501.51, ALogP 5.54, HBA 6, HBD 2, PSA 98.78, QED 0.31
Compound (SMILES): CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1
InChIKey: DYNHJHQFHQTFTP-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 443.55, ALogP 3.92, HBA 7, HBD 1, PSA 78.43, QED 0.5
Compound (SMILES): CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1
InChIKey: XUZMWHLSFXCVMG-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 371.43, ALogP 1.1, HBA 7, HBD 1, PSA 120.56, QED 0.72
Compound (SMILES): Cn1cc(CNCC2CCN(c3ncc(C(=O)NO)cn3)CC2)c2ccccc21
InChIKey: PAWIYAYFNXQGAP-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human HDAC11 expressed in baculovirus infected sf9 cells using (Boc-Lys(trifluoroacetyl)-AMC) as substrate by fluorescence-based assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 394.48, ALogP 2.09, HBA 7, HBD 3, PSA 95.31, QED 0.44
Compound (SMILES): O=S1(=O)CCN(CN2CCS(=O)(=O)NC2)CN1
InChIKey: AJKIRUJIDFJUKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.36, ALogP -2.67, HBA 6, HBD 2, PSA 98.82, QED 0.57
Compound (SMILES): C=CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC
InChIKey: RYJXBGGBZJGVQF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 extracted from Escherichia coli BL21 (DE3) cells incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 405.7 nM (pChEMBL 6.389999866485596)
Descriptors: MW 383.47, ALogP 0.73, HBA 6, HBD 2, PSA 110.96, QED 0.64
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC
InChIKey: ONIQOQHATWINJY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DT37
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 501.51, ALogP 5.54, HBA 6, HBD 2, PSA 98.78, QED 0.31
Compound (SMILES): CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1
InChIKey: DYNHJHQFHQTFTP-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 443.55, ALogP 3.92, HBA 7, HBD 1, PSA 78.43, QED 0.5
Compound (SMILES): CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1
InChIKey: XUZMWHLSFXCVMG-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 371.43, ALogP 1.1, HBA 7, HBD 1, PSA 120.56, QED 0.72
Compound (SMILES): Cn1cc(CNCC2CCN(c3ncc(C(=O)NO)cn3)CC2)c2ccccc21
InChIKey: PAWIYAYFNXQGAP-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human full length C-terminal His tagged HDAC2 (1 to 488 residues) expressed in baculovirus-infected Sf9 insect cells using Ac-peptide as substrate incubated for 4 hrs
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 394.48, ALogP 2.09, HBA 7, HBD 3, PSA 95.31, QED 0.44
Compound (SMILES): O=S1(=O)CCN(CN2CCS(=O)(=O)NC2)CN1
InChIKey: AJKIRUJIDFJUKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.36, ALogP -2.67, HBA 6, HBD 2, PSA 98.82, QED 0.57
Compound (SMILES): C=CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC
InChIKey: RYJXBGGBZJGVQF-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of recombinant human CA3 extracted from Escherichia coli BL21 (DE3) cells incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 383.47, ALogP 0.73, HBA 6, HBD 2, PSA 110.96, QED 0.64
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC
InChIKey: ONIQOQHATWINJY-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
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 501.51, ALogP 5.54, HBA 6, HBD 2, PSA 98.78, QED 0.31
Compound (SMILES): CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1
InChIKey: DYNHJHQFHQTFTP-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 443.55, ALogP 3.92, HBA 7, HBD 1, PSA 78.43, QED 0.5
Compound (SMILES): CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1
InChIKey: XUZMWHLSFXCVMG-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 371.43, ALogP 1.1, HBA 7, HBD 1, PSA 120.56, QED 0.72
Compound (SMILES): Cn1cc(CNCC2CCN(c3ncc(C(=O)NO)cn3)CC2)c2ccccc21
InChIKey: PAWIYAYFNXQGAP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length C-terminal His/FLAG tagged HDAC1 (1 to 482 residues) expressed in baculovirus-infected Sf9 cells using Ac-peptide as substrate incubated for 4 hrs
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 394.48, ALogP 2.09, HBA 7, HBD 3, PSA 95.31, QED 0.44
Compound (SMILES): O=S1(=O)CCN(CN2CCS(=O)(=O)NC2)CN1
InChIKey: AJKIRUJIDFJUKJ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.36, ALogP -2.67, HBA 6, HBD 2, PSA 98.82, QED 0.57
Compound (SMILES): C=CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC
InChIKey: RYJXBGGBZJGVQF-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human CA4 extracted from Escherichia coli BL21 (DE3) cells incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 1138 nM (pChEMBL 5.940000057220459)
Descriptors: MW 383.47, ALogP 0.73, HBA 6, HBD 2, PSA 110.96, QED 0.64
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC
InChIKey: ONIQOQHATWINJY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
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 501.51, ALogP 5.54, HBA 6, HBD 2, PSA 98.78, QED 0.31
Compound (SMILES): CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1
InChIKey: DYNHJHQFHQTFTP-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 443.55, ALogP 3.92, HBA 7, HBD 1, PSA 78.43, QED 0.5
Compound (SMILES): CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1
InChIKey: XUZMWHLSFXCVMG-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 371.43, ALogP 1.1, HBA 7, HBD 1, PSA 120.56, QED 0.72
Compound (SMILES): Cn1cc(CNCC2CCN(c3ncc(C(=O)NO)cn3)CC2)c2ccccc21
InChIKey: PAWIYAYFNXQGAP-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human C-terminal His tagged HDAC3 (1 to 428 residues) expressed in baculovirus-infected Sf9 cells using Ac-peptide as substrate incubated for 4 hrs
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 394.48, ALogP 2.09, HBA 7, HBD 3, PSA 95.31, QED 0.44
Compound (SMILES): O=S1(=O)CCN(CN2CCS(=O)(=O)NC2)CN1
InChIKey: AJKIRUJIDFJUKJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.36, ALogP -2.67, HBA 6, HBD 2, PSA 98.82, QED 0.57
Compound (SMILES): C=CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC
InChIKey: RYJXBGGBZJGVQF-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of recombinant human CA5A extracted from Escherichia coli BL21 (DE3) cells incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 700.6 nM (pChEMBL 6.159999847412109)
Descriptors: MW 383.47, ALogP 0.73, HBA 6, HBD 2, PSA 110.96, QED 0.64
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC
InChIKey: ONIQOQHATWINJY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
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 501.51, ALogP 5.54, HBA 6, HBD 2, PSA 98.78, QED 0.31
Compound (SMILES): CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1
InChIKey: DYNHJHQFHQTFTP-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 443.55, ALogP 3.92, HBA 7, HBD 1, PSA 78.43, QED 0.5
Compound (SMILES): CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1
InChIKey: XUZMWHLSFXCVMG-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 371.43, ALogP 1.1, HBA 7, HBD 1, PSA 120.56, QED 0.72
Compound (SMILES): Cn1cc(CNCC2CCN(c3ncc(C(=O)NO)cn3)CC2)c2ccccc21
InChIKey: PAWIYAYFNXQGAP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length N-terminal GST tagged HDAC6 (1 to 1215 residues) expressed in baculovirus-infected Sf9 cells using Ac-peptide as substrate incubated for 4 hrs
Measurement: IC50 = 34.9 nM (pChEMBL 7.460000038146973)
Descriptors: MW 394.48, ALogP 2.09, HBA 7, HBD 3, PSA 95.31, QED 0.44
Compound (SMILES): O=S1(=O)CCN(CN2CCS(=O)(=O)NC2)CN1
InChIKey: AJKIRUJIDFJUKJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.36, ALogP -2.67, HBA 6, HBD 2, PSA 98.82, QED 0.57
Compound (SMILES): C=CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC
InChIKey: RYJXBGGBZJGVQF-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of recombinant human CA5B extracted from Escherichia coli BL21 (DE3) cells incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 46.6 nM (pChEMBL 7.329999923706055)
Descriptors: MW 383.47, ALogP 0.73, HBA 6, HBD 2, PSA 110.96, QED 0.64
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC
InChIKey: ONIQOQHATWINJY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14004
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 501.51, ALogP 5.54, HBA 6, HBD 2, PSA 98.78, QED 0.31
Compound (SMILES): CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1
InChIKey: DYNHJHQFHQTFTP-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 443.55, ALogP 3.92, HBA 7, HBD 1, PSA 78.43, QED 0.5
Compound (SMILES): CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1
InChIKey: XUZMWHLSFXCVMG-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 371.43, ALogP 1.1, HBA 7, HBD 1, PSA 120.56, QED 0.72
Compound (SMILES): Cn1cc(CNCC2CCN(c3ncc(C(=O)NO)cn3)CC2)c2ccccc21
InChIKey: PAWIYAYFNXQGAP-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human full length C-terminal His-tagged HDAC8 expressed in baculovirus-infected Sf9 insect cells using Ac-peptide as substrate incubated for 4 hrs followed by trypsin addition and further incubated for 2 hrs
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 394.48, ALogP 2.09, HBA 7, HBD 3, PSA 95.31, QED 0.44
Compound (SMILES): O=S1(=O)CCN(CN2CCS(=O)(=O)NC2)CN1
InChIKey: AJKIRUJIDFJUKJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Antagonist activity at rat Ar in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.36, ALogP -2.67, HBA 6, HBD 2, PSA 98.82, QED 0.57
Compound (SMILES): C=CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC
InChIKey: RYJXBGGBZJGVQF-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of recombinant human CA6 extracted from Escherichia coli BL21 (DE3) cells incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 65.1 nM (pChEMBL 7.190000057220459)
Descriptors: MW 383.47, ALogP 0.73, HBA 6, HBD 2, PSA 110.96, QED 0.64
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC
InChIKey: ONIQOQHATWINJY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 16 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00536
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 501.51, ALogP 5.54, HBA 6, HBD 2, PSA 98.78, QED 0.31
Compound (SMILES): CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1
InChIKey: DYNHJHQFHQTFTP-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 443.55, ALogP 3.92, HBA 7, HBD 1, PSA 78.43, QED 0.5
Compound (SMILES): CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1
InChIKey: XUZMWHLSFXCVMG-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 371.43, ALogP 1.1, HBA 7, HBD 1, PSA 120.56, QED 0.72
Compound (SMILES): Cn1cc(CNCC2CCN(c3ncc(C(=O)NO)cn3)CC2)c2ccccc21
InChIKey: PAWIYAYFNXQGAP-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human C-terminal His-tagged SIRT2 (50 to 356 residues) expressed in Escherichia coli using Ac-peptide as substrate incubated for 4 hrs followed by trypsin addition and further incubated for 2 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.48, ALogP 2.09, HBA 7, HBD 3, PSA 95.31, QED 0.44
Compound (SMILES): O=S1(=O)CCN(CN2CCS(=O)(=O)NC2)CN1
InChIKey: AJKIRUJIDFJUKJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Agonist activity at rat Ar in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.36, ALogP -2.67, HBA 6, HBD 2, PSA 98.82, QED 0.57
Compound (SMILES): C=CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC
InChIKey: RYJXBGGBZJGVQF-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human CA7 extracted from Escherichia coli BL21 (DE3) cells incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 978.2 nM (pChEMBL 6.010000228881836)
Descriptors: MW 383.47, ALogP 0.73, HBA 6, HBD 2, PSA 110.96, QED 0.64
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC
InChIKey: ONIQOQHATWINJY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 17 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00537
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 501.51, ALogP 5.54, HBA 6, HBD 2, PSA 98.78, QED 0.31
Compound (SMILES): CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1
InChIKey: DYNHJHQFHQTFTP-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 443.55, ALogP 3.92, HBA 7, HBD 1, PSA 78.43, QED 0.5
Compound (SMILES): CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1
InChIKey: XUZMWHLSFXCVMG-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
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 371.43, ALogP 1.1, HBA 7, HBD 1, PSA 120.56, QED 0.72
Compound (SMILES): Cn1cc(CNCC2CCN(c3ncc(C(=O)NO)cn3)CC2)c2ccccc21
InChIKey: PAWIYAYFNXQGAP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of full-length PI3Kalpha (unknown origin) expressed in baculovirus infected Sf9 cells by ADP-Glo luminescent kinase assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 394.48, ALogP 2.09, HBA 7, HBD 3, PSA 95.31, QED 0.44
Compound (SMILES): O=S1(=O)CCN(CN2CCS(=O)(=O)NC2)CN1
InChIKey: AJKIRUJIDFJUKJ-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 284.36, ALogP -2.67, HBA 6, HBD 2, PSA 98.82, QED 0.57
Compound (SMILES): C=CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC
InChIKey: RYJXBGGBZJGVQF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 extracted from Escherichia coli BL21 (DE3) cells incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 31.1 nM (pChEMBL 7.510000228881836)
Descriptors: MW 383.47, ALogP 0.73, HBA 6, HBD 2, PSA 110.96, QED 0.64
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC
InChIKey: ONIQOQHATWINJY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
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 501.51, ALogP 5.54, HBA 6, HBD 2, PSA 98.78, QED 0.31
Compound (SMILES): CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1
InChIKey: DYNHJHQFHQTFTP-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
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 443.55, ALogP 3.92, HBA 7, HBD 1, PSA 78.43, QED 0.5
Compound (SMILES): CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1
InChIKey: XUZMWHLSFXCVMG-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DDX42 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86XP3
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 371.43, ALogP 1.1, HBA 7, HBD 1, PSA 120.56, QED 0.72
Compound (SMILES): Cn1cc(CNCC2CCN(c3ncc(C(=O)NO)cn3)CC2)c2ccccc21
InChIKey: PAWIYAYFNXQGAP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of full-length PI3Kbeta (unknown origin) expressed in baculovirus infected Sf9 cells by ADP-Glo luminescent kinase assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 394.48, ALogP 2.09, HBA 7, HBD 3, PSA 95.31, QED 0.44
Compound (SMILES): O=S1(=O)CCN(CN2CCS(=O)(=O)NC2)CN1
InChIKey: AJKIRUJIDFJUKJ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human ADRA1A in an in vitro assay (CRO assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.36, ALogP -2.67, HBA 6, HBD 2, PSA 98.82, QED 0.57
Compound (SMILES): C=CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC
InChIKey: RYJXBGGBZJGVQF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 extracted from Escherichia coli BL21 (DE3) cells incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 383.47, ALogP 0.73, HBA 6, HBD 2, PSA 110.96, QED 0.64
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC
InChIKey: ONIQOQHATWINJY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00526
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 501.51, ALogP 5.54, HBA 6, HBD 2, PSA 98.78, QED 0.31
Compound (SMILES): CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1
InChIKey: DYNHJHQFHQTFTP-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DDX42 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86XP3
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 443.55, ALogP 3.92, HBA 7, HBD 1, PSA 78.43, QED 0.5
Compound (SMILES): CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1
InChIKey: XUZMWHLSFXCVMG-UHFFFAOYSA-N
Target: Probable ATP-dependent RNA helicase DDX6 (SINGLE PROTEIN), Homo sapiens
UniProt: P26196
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 371.43, ALogP 1.1, HBA 7, HBD 1, PSA 120.56, QED 0.72
Compound (SMILES): Cn1cc(CNCC2CCN(c3ncc(C(=O)NO)cn3)CC2)c2ccccc21
InChIKey: PAWIYAYFNXQGAP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of full-length PI3Kdelta (unknown origin) expressed in baculovirus infected Sf9 cells by ADP-Glo luminescent kinase assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 394.48, ALogP 2.09, HBA 7, HBD 3, PSA 95.31, QED 0.44
Compound (SMILES): O=S1(=O)CCN(CN2CCS(=O)(=O)NC2)CN1
InChIKey: AJKIRUJIDFJUKJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay (CRO assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.36, ALogP -2.67, HBA 6, HBD 2, PSA 98.82, QED 0.57
Compound (SMILES): C=CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC
InChIKey: RYJXBGGBZJGVQF-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of recombinant human CA13 extracted from Escherichia coli BL21 (DE3) cells incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 91.9 nM (pChEMBL 7.039999961853027)
Descriptors: MW 383.47, ALogP 0.73, HBA 6, HBD 2, PSA 110.96, QED 0.64
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC
InChIKey: ONIQOQHATWINJY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
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 501.51, ALogP 5.54, HBA 6, HBD 2, PSA 98.78, QED 0.31
Compound (SMILES): CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1
InChIKey: DYNHJHQFHQTFTP-UHFFFAOYSA-N
Target: Probable ATP-dependent RNA helicase DDX6 (SINGLE PROTEIN), Homo sapiens
UniProt: P26196
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 443.55, ALogP 3.92, HBA 7, HBD 1, PSA 78.43, QED 0.5
Compound (SMILES): CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1
InChIKey: XUZMWHLSFXCVMG-UHFFFAOYSA-N
Target: Delta(24)-sterol reductase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15392
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 371.43, ALogP 1.1, HBA 7, HBD 1, PSA 120.56, QED 0.72
Compound (SMILES): Cn1cc(CNCC2CCN(c3ncc(C(=O)NO)cn3)CC2)c2ccccc21
InChIKey: PAWIYAYFNXQGAP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full-length HDAC1 (unknown origin) by Color-de-Lys assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 394.48, ALogP 2.09, HBA 7, HBD 3, PSA 95.31, QED 0.44
Compound (SMILES): O=S1(=O)CCN(CN2CCS(=O)(=O)NC2)CN1
InChIKey: AJKIRUJIDFJUKJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards human CHRM1 in an in vitro assay measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.36, ALogP -2.67, HBA 6, HBD 2, PSA 98.82, QED 0.57
Compound (SMILES): C=CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC
InChIKey: RYJXBGGBZJGVQF-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of recombinant human CA14 extracted from Escherichia coli BL21 (DE3) cells incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 157.7 nM (pChEMBL 6.800000190734863)
Descriptors: MW 383.47, ALogP 0.73, HBA 6, HBD 2, PSA 110.96, QED 0.64
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC
InChIKey: ONIQOQHATWINJY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
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 501.51, ALogP 5.54, HBA 6, HBD 2, PSA 98.78, QED 0.31
Compound (SMILES): CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1
InChIKey: DYNHJHQFHQTFTP-UHFFFAOYSA-N
Target: Delta(24)-sterol reductase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15392
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 443.55, ALogP 3.92, HBA 7, HBD 1, PSA 78.43, QED 0.5
Compound (SMILES): CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1
InChIKey: XUZMWHLSFXCVMG-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DHX30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L2E3
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 371.43, ALogP 1.1, HBA 7, HBD 1, PSA 120.56, QED 0.72
Compound (SMILES): Cn1cc(CNCC2CCN(c3ncc(C(=O)NO)cn3)CC2)c2ccccc21
InChIKey: PAWIYAYFNXQGAP-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full-length HDAC2 (unknown origin) by Color-de-Lys assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 394.48, ALogP 2.09, HBA 7, HBD 3, PSA 95.31, QED 0.44
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC
InChIKey: ONIQOQHATWINJY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
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 501.51, ALogP 5.54, HBA 6, HBD 2, PSA 98.78, QED 0.31
Compound (SMILES): CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1
InChIKey: DYNHJHQFHQTFTP-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DHX30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L2E3
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 443.55, ALogP 3.92, HBA 7, HBD 1, PSA 78.43, QED 0.5
Compound (SMILES): CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1
InChIKey: XUZMWHLSFXCVMG-UHFFFAOYSA-N
Target: DnaJ homolog subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P31689
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 371.43, ALogP 1.1, HBA 7, HBD 1, PSA 120.56, QED 0.72
Compound (SMILES): Cn1cc(CNCC2CCN(c3ncc(C(=O)NO)cn3)CC2)c2ccccc21
InChIKey: PAWIYAYFNXQGAP-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of full-length HDAC3 (unknown origin) by Color-de-Lys assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 394.48, ALogP 2.09, HBA 7, HBD 3, PSA 95.31, QED 0.44
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC
InChIKey: ONIQOQHATWINJY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
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 501.51, ALogP 5.54, HBA 6, HBD 2, PSA 98.78, QED 0.31
Compound (SMILES): CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1
InChIKey: DYNHJHQFHQTFTP-UHFFFAOYSA-N
Target: DnaJ homolog subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P31689
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 443.55, ALogP 3.92, HBA 7, HBD 1, PSA 78.43, QED 0.5
Compound (SMILES): CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1
InChIKey: XUZMWHLSFXCVMG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
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 371.43, ALogP 1.1, HBA 7, HBD 1, PSA 120.56, QED 0.72
Compound (SMILES): Cn1cc(CNCC2CCN(c3ncc(C(=O)NO)cn3)CC2)c2ccccc21
InChIKey: PAWIYAYFNXQGAP-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of full-length HDAC10 (unknown origin) by Color-de-Lys assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 394.48, ALogP 2.09, HBA 7, HBD 3, PSA 95.31, QED 0.44
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC
InChIKey: ONIQOQHATWINJY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
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 501.51, ALogP 5.54, HBA 6, HBD 2, PSA 98.78, QED 0.31
Compound (SMILES): CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1
InChIKey: DYNHJHQFHQTFTP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
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 = 4966 nM (pChEMBL 5.300000190734863)
Descriptors: MW 443.55, ALogP 3.92, HBA 7, HBD 1, PSA 78.43, QED 0.5
Compound (SMILES): CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1
InChIKey: XUZMWHLSFXCVMG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
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 371.43, ALogP 1.1, HBA 7, HBD 1, PSA 120.56, QED 0.72
Compound (SMILES): Cn1cc(CNCC2CCN(c3ncc(C(=O)NO)cn3)CC2)c2ccccc21
InChIKey: PAWIYAYFNXQGAP-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of purified recombinant human HDAC10 assessed as inhibition constant using residues 379-382 (RHKK(Ac)AMC) fluorogenic substrate p53 fluorogenic peptide as substrate measured after 90 mins by fluorescence assay
Measurement: Ki = 1.49 nM (pChEMBL 8.829999923706055)
Descriptors: MW 394.48, ALogP 2.09, HBA 7, HBD 3, PSA 95.31, QED 0.44