lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC[C@H](O)CO)c1ccncc1Nc1ccc(I)cc1F
InChIKey: VIUAUNHCRHHYNE-JTQLQIEISA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
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 431.2, ALogP 1.65, HBA 5, HBD 4, PSA 94.48, QED 0.52
Compound (SMILES): CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CC#N)[C@H]2SC1
InChIKey: RRYMAQUWDLIUPV-BXKDBHETSA-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 339.33, ALogP -0.8, HBA 7, HBD 2, PSA 136.8, QED 0.49
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1
InChIKey: LVXJQMNHJWSHET-AATRIKPKSA-N
Target: Chromodomain-helicase-DNA-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14839
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 469.95, ALogP 5.16, HBA 6, HBD 2, PSA 79.38, QED 0.47
Compound (SMILES): CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1
InChIKey: RKEWSXXUOLRFBX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]ketanserin from human 5-HT2C receptor transfected in Jump-In GripTite HEK293 cell membrane measured after 3 hrs incubation by scintillation proximity assay (SPA)
Measurement: Ki = 5.72 nM (pChEMBL 8.239999771118164)
Descriptors: MW 427.56, ALogP 4.67, HBA 3, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): COC(=O)/C=C/C(=O)OC
InChIKey: LDCRTTXIJACKKU-ONEGZZNKSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 144.13, ALogP -0.11, HBA 4, HBD 0, PSA 52.6, QED 0.4
Compound (SMILES): Fc1ccc(C(c2ccccc2)(c2ccccc2F)n2ccnc2)cc1
InChIKey: QHMWCHQXCUNUAK-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.38, ALogP 5, HBA 2, HBD 0, PSA 17.82, QED 0.48
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C
InChIKey: YNVGQYHLRCDXFQ-XGXHKTLJSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human HTR2B in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.44, ALogP 4.31, HBA 1, HBD 1, PSA 20.23, QED 0.52
Compound (SMILES): CCCC[C@H](C)C[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCC/C=C/C(=O)O
InChIKey: OJZYRQPMEIEQFC-UAWLTFRCSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards human CCKBR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.53, ALogP 3.89, HBA 4, HBD 3, PSA 94.83, QED 0.26
Compound (SMILES): COc1ccc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc1OC
InChIKey: QQQIECGTIMUVDS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human HTR2B in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 358.44, ALogP 2.57, HBA 5, HBD 1, PSA 60.03, QED 0.75
Compound (SMILES): O=C(NC[C@H](O)CO)c1ccncc1Nc1ccc(I)cc1F
InChIKey: VIUAUNHCRHHYNE-JTQLQIEISA-N
Target: Citron Rho-interacting kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14578
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 431.2, ALogP 1.65, HBA 5, HBD 4, PSA 94.48, QED 0.52
Compound (SMILES): CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CC#N)[C@H]2SC1
InChIKey: RRYMAQUWDLIUPV-BXKDBHETSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human HTR2B in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.33, ALogP -0.8, HBA 7, HBD 2, PSA 136.8, QED 0.49
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1
InChIKey: LVXJQMNHJWSHET-AATRIKPKSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
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 469.95, ALogP 5.16, HBA 6, HBD 2, PSA 79.38, QED 0.47
Compound (SMILES): Cn1nc(-c2cnc3[nH]cc(C(=O)N[C@]4(C)C[C@H](N)C4)c3n2)c2ccc(F)cc21
InChIKey: BUMHWUDGGPIPAG-IYVRIMFBSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human whole blood
Measurement: IC50 = 581 nM (pChEMBL 6.239999771118164)
Descriptors: MW 393.43, ALogP 2.26, HBA 6, HBD 3, PSA 114.51, QED 0.49
Compound (SMILES): Cn1nc(-c2cnc3[nH]cc(C(=O)N[C@]4(C)C[C@@H](N)C4)c3n2)c2ccc(F)cc21
InChIKey: BUMHWUDGGPIPAG-YLCJPNJKSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human whole blood
Measurement: IC50 = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 393.43, ALogP 2.26, HBA 6, HBD 3, PSA 114.51, QED 0.49
Compound (SMILES): CN(C)CCCn1nc(-c2cnc3[nH]cc(C(=O)NC(C)(C)C)c3n2)c2cc(OC(F)F)ccc21
InChIKey: DEIUHXGBXURZNU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human whole blood
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 485.54, ALogP 4.06, HBA 7, HBD 2, PSA 100.96, QED 0.39
Compound (SMILES): CN1CC(Cn2nc(-c3cnc4[nH]cc(C(=O)NC(C)(C)C)c4n3)c3cc(OC(F)F)ccc32)C1
InChIKey: WLXLHHAZRRMMDZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human whole blood
Measurement: IC50 = 546 nM (pChEMBL 6.260000228881836)
Descriptors: MW 483.52, ALogP 3.67, HBA 7, HBD 2, PSA 100.96, QED 0.43
Compound (SMILES): CC(C)(C)NC(=O)c1c[nH]c2ncc(-c3nn(CCCN4CC(C#N)C4)c4ccc(OC(F)F)cc34)nc12
InChIKey: QDEXGWDKHGXMCI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human whole blood
Measurement: IC50 = 534 nM (pChEMBL 6.269999980926514)
Descriptors: MW 522.56, ALogP 3.95, HBA 8, HBD 2, PSA 124.75, QED 0.36
Compound (SMILES): CC(C)(C)NC(=O)c1c[nH]c2ncc(-c3nn(CCCN4CCOCC4)c4ccc(OC(F)F)cc34)nc12
InChIKey: NHFGAFCRDIOQKK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human whole blood
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 527.58, ALogP 3.83, HBA 8, HBD 2, PSA 110.19, QED 0.36
Compound (SMILES): CN(C)CCCn1nc(-c2cnc3[nH]cc(C(=O)NC(C)(C)CO)c3n2)c2cc(OC(F)F)ccc21
InChIKey: CMIKJDRGVKWQER-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human whole blood
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 501.54, ALogP 3.03, HBA 8, HBD 3, PSA 121.19, QED 0.31
Compound (SMILES): CC(C)(C)NC(=O)c1c[nH]c2ncc(-c3nn(CCCS(C)(=O)=O)c4ccc(OC(F)F)cc34)nc12
InChIKey: BSZVMKVCBNUVGR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human whole blood
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 520.56, ALogP 3.54, HBA 8, HBD 2, PSA 131.86, QED 0.36
Compound (SMILES): CC(C)n1cnc2c(NCc3cc(Cl)ccc3O)nc(NCC(C)(C)O)nc21
InChIKey: BGOFMMCRAMGKAI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 cells using histone H1 as substrate
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 404.9, ALogP 3.56, HBA 8, HBD 4, PSA 108.12, QED 0.48
Compound (SMILES): CC[C@@H](Nc1nc(NCc2cc(Cl)ccc2O)c2ncn(C(C)C)c2n1)C(C)O
InChIKey: FKSQALHWIWYQJQ-WPZCJLIBSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/P35 (unknown origin) using histone H1 as substrate
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 418.93, ALogP 3.95, HBA 8, HBD 4, PSA 108.12, QED 0.44
Compound (SMILES): CC[C@@H](Nc1nc(NCc2cc(F)ccc2O)c2ncn(C(C)C)c2n1)C(C)O
InChIKey: IJWWOTCVYMBYJL-WPZCJLIBSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/P35 (unknown origin) using histone H1 as substrate
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 402.47, ALogP 3.44, HBA 8, HBD 4, PSA 108.12, QED 0.46
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2cc(F)ccc2O)c2ncn(C(C)C)c2n1
InChIKey: MKNHQUCYYAXXMU-CQSZACIVSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 cells using histone H1 as substrate
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 388.45, ALogP 3.05, HBA 8, HBD 4, PSA 108.12, QED 0.47
Compound (SMILES): CC(C)n1cnc2c(NCc3ccccc3N)nc(NCC(C)(C)O)nc21
InChIKey: DCHDOYXSTZNERE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/P35 (unknown origin) using histone H1 as substrate
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 369.47, ALogP 2.78, HBA 8, HBD 4, PSA 113.91, QED 0.47
Compound (SMILES): CC(C)n1cnc2c(NCc3ccccc3N)nc(NCCC(C)(C)O)nc21
InChIKey: DDRXYGOUYIHOPA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 cells using histone H1 as substrate
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 383.5, ALogP 3.17, HBA 8, HBD 4, PSA 113.91, QED 0.44
Compound (SMILES): CC(C)[C@H](Nc1nc(NCc2ccccc2N)c2ncn(C(C)C)c2n1)C(C)(C)O
InChIKey: PKDDEKWAXOEWTM-SFHVURJKSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/P35 (unknown origin) using histone H1 as substrate
Measurement: IC50 = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 411.55, ALogP 3.81, HBA 8, HBD 4, PSA 113.91, QED 0.42
Compound (SMILES): CC(C)n1cnc2c(NCc3ccccc3O)nc(NCCC(C)(C)O)nc21
InChIKey: IXTWXNBAVMLHDT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 cells using histone H1 as substrate
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 384.48, ALogP 3.3, HBA 8, HBD 4, PSA 108.12, QED 0.47
Compound (SMILES): CC(C)CNc1nc(NCc2ccccc2O)c2ncn(C(C)C)c2n1
InChIKey: TVPWWXIFYWANPJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 cells using histone H1 as substrate
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 354.46, ALogP 3.79, HBA 7, HBD 3, PSA 87.89, QED 0.6
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc([N+](=O)[O-])c3)ncc2O)s1
InChIKey: XGOGJKVSHQHTDQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human recombinant His6 tagged CDK1/Cyclin B expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 1424 nM (pChEMBL 5.849999904632568)
Descriptors: MW 358.38, ALogP 3.31, HBA 9, HBD 3, PSA 126.1, QED 0.47
Compound (SMILES): CNc1nc(C)c(-c2ccnc(Nc3cccc(S(N)(=O)=O)c3)n2)s1
InChIKey: OTPFZAVDWPCJLJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human recombinant His6 tagged CDK1/Cyclin B expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 376.47, ALogP 2.34, HBA 8, HBD 3, PSA 122.89, QED 0.62
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2O)s1
InChIKey: HVCCBYPTQRNASA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human recombinant His6 tagged CDK1/Cyclin B expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 392.47, ALogP 2.05, HBA 9, HBD 4, PSA 143.12, QED 0.52
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2F)s1
InChIKey: GAIOPWBQKZMUNO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human recombinant His6 tagged CDK1/Cyclin B expressed in Sf21 insect cells after 40 mins by scintillation counting analysis
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 394.46, ALogP 2.48, HBA 8, HBD 3, PSA 122.89, QED 0.61
Compound (SMILES): CC(C)(O)[C@@H]1C[C@@H](O)[C@]2(C)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@@]23C)O1
InChIKey: SVYIMXYKHRBHSG-KYYKPQATSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 basal ATPase activity
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 437.62, ALogP 5.1, HBA 3, HBD 3, PSA 65.48, QED 0.58
Compound (SMILES): CCNC(=O)Nc1nc2ccc(-c3ccccc3OC)cc2s1
InChIKey: LGPZTQXZPZVKSU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Mus musculus
UniProt: P00520
Assay: Inhibition of wild type Abl in mouse BaF3 cells
Measurement: IC50 = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 327.41, ALogP 4.11, HBA 4, HBD 2, PSA 63.25, QED 0.76
Compound (SMILES): COc1ccccc1-c1ccc2nc(NC(=O)NCCO)sc2c1
InChIKey: LAAHHHDILCOULN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Mus musculus
UniProt: P00520
Assay: Inhibition of Abl T315I mutant in mouse BaF3 cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 343.41, ALogP 3.09, HBA 5, HBD 3, PSA 83.48, QED 0.66
Compound (SMILES): COc1ccccc1-c1ccc2nc(NC(=O)NCCN3CCN(C)CC3)sc2c1
InChIKey: AIZRLMRCMYABCS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Mus musculus
UniProt: P00520
Assay: Inhibition of Abl T315I mutant in mouse BaF3 cells
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 425.56, ALogP 3.34, HBA 6, HBD 2, PSA 69.73, QED 0.63
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc3c(c12)OCC=C3
InChIKey: SGCHHBNZVHGDCN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)-mediated demethylation of resorufin methyl ether after 5 mins by spectrofluorimetric analysis
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 276.29, ALogP 3.87, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc3c(c12)C=CCO3
InChIKey: MLKMZXXASLGEPG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)-mediated demethylation of resorufin methyl ether after 5 mins by spectrofluorimetric analysis
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 276.29, ALogP 3.87, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): O=c1cc(-c2ccccc2)oc2c3c(ccc12)OCC=C3
InChIKey: JLXMVSQXHQXVQK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)-mediated demethylation of resorufin methyl ether after 5 mins by spectrofluorimetric analysis
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 276.29, ALogP 3.87, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): CC(C)Nc1c(C#N)cnc2cc(-c3ccc(S(C)(=O)=O)nc3)ccc12
InChIKey: MOHGDOLUGNOSHO-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type GST-tagged LRRK2 (970-2527 amino acids)(unknown origin) assessed as inhibition of LRRKtide phosphorylation by HTRF assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 366.45, ALogP 3.39, HBA 6, HBD 1, PSA 95.74, QED 0.76
Compound (SMILES): CC(C)Nc1c(C#N)cnc2cc(-c3ccc(Cl)s3)ccc12
InChIKey: DXAKWAFYSZBZEE-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type GST-tagged LRRK2 (970-2527 amino acids)(unknown origin) assessed as inhibition of LRRKtide phosphorylation by HTRF assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 327.84, ALogP 5.31, HBA 4, HBD 1, PSA 48.71, QED 0.71
Compound (SMILES): Cn1cc(-c2ccc3c(N4CCC4)c(C#N)cnc3c2)cn1
InChIKey: RFRBHBIGFBVYHA-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type GST-tagged LRRK2 (970-2527 amino acids)(unknown origin) assessed as inhibition of LRRKtide phosphorylation by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 289.34, ALogP 2.72, HBA 5, HBD 0, PSA 57.74, QED 0.73
Compound (SMILES): CN(C)c1c(C#N)cnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc12
InChIKey: BILKHMZRPSZWEH-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type GST-tagged LRRK2 (970-2527 amino acids)(unknown origin) assessed as inhibition of LRRKtide phosphorylation by HTRF assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 351.43, ALogP 3.24, HBA 5, HBD 0, PSA 74.06, QED 0.72
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc3c(N4CCCCC4)c(C#N)cnc3c2)cc1
InChIKey: BKPYRCWWXYYEMO-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type GST-tagged LRRK2 (970-2527 amino acids)(unknown origin) assessed as inhibition of LRRKtide phosphorylation by HTRF assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 391.5, ALogP 4.17, HBA 5, HBD 0, PSA 74.06, QED 0.67
Compound (SMILES): C[C@@H](Nc1c(C#N)cnc2cc(-c3ccc(-n4ccoc4=O)cc3)ccc12)C1CC1
InChIKey: UYHWBUQAFDQZDY-OAHLLOKOSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type GST-tagged LRRK2 (970-2527 amino acids)(unknown origin) assessed as inhibition of LRRKtide phosphorylation by HTRF assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 396.45, ALogP 4.73, HBA 6, HBD 1, PSA 83.85, QED 0.53
Compound (SMILES): CC(C)Nc1c(C#N)cnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc12
InChIKey: PMODSKYQDPPRFZ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type GST-tagged LRRK2 (970-2527 amino acids)(unknown origin) assessed as inhibition of LRRKtide phosphorylation by HTRF assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 365.46, ALogP 4, HBA 5, HBD 1, PSA 82.85, QED 0.76
Compound (SMILES): CC(C)Nc1c(C#N)cnc2cc(-c3cnn(C)c3)ccc12
InChIKey: XXPMZJXWFXBNBY-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type GST-tagged LRRK2 (970-2527 amino acids)(unknown origin) assessed as inhibition of LRRKtide phosphorylation by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 291.36, ALogP 3.33, HBA 5, HBD 1, PSA 66.53, QED 0.8
Compound (SMILES): CNS(=O)(=O)c1ccc(-c2ccc3c(NC(C)C)c(C#N)cnc3c2)cc1
InChIKey: PXLHUMFWNMMUNJ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type GST-tagged LRRK2 (970-2527 amino acids)(unknown origin) assessed as inhibition of LRRKtide phosphorylation by HTRF assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 380.47, ALogP 3.5, HBA 5, HBD 2, PSA 94.88, QED 0.71
Compound (SMILES): CC(C)Nc1c(C#N)cnc2cc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc12
InChIKey: BAGFSYPSZHITKL-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type GST-tagged LRRK2 (970-2527 amino acids)(unknown origin) assessed as inhibition of LRRKtide phosphorylation by HTRF assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 436.54, ALogP 3.61, HBA 6, HBD 1, PSA 95.32, QED 0.66
Compound (SMILES): Cc1ncc(-c2ccc3c(NC(C)C)c(C#N)cnc3c2)s1
InChIKey: LIDRYPOUXPJLGX-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type GST-tagged LRRK2 (970-2527 amino acids)(unknown origin) assessed as inhibition of LRRKtide phosphorylation by HTRF assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 308.41, ALogP 4.36, HBA 5, HBD 1, PSA 61.6, QED 0.78
Compound (SMILES): O=C(O)Cc1sc(/C=C2\NC(=O)CS2)nc1-c1ccccc1
InChIKey: JFYUPKXGFNQNTK-KPKJPENVSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 (unknown origin) by FRET method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 332.41, ALogP 2.6, HBA 5, HBD 2, PSA 79.29, QED 0.9
Compound (SMILES): O=P(O)(O)C(Nc1ncnc2sccc12)P(=O)(O)O
InChIKey: UAUWBUMIATVJNP-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: In Vitro hGGPPS Inhibition Assay: The assay was based on a literature procedure (Kavanagh, et al. J. Biol. Chem., 2006, 281, 22004-22012) with minor modifications. All assays were run in triplicate using recombinant human GGPPS (80 ng), FPP (10 μM), IPP (8.3 μM; 3H-IPP, 40 mCi/mmoL) in a final volume of 100 μL buffer containing 50 mM Tris pH 7.7, 2 mM MgCl2, 1 mM TCEP, 5 μg/mL BSA and 0.2% (w/v) Tween 20. The enzyme and test compound were pre-incubated in the assay buffer in a volume of 80 μL at 37° C. for 10 mins. Afterwards, the substrates (FPP, IPP) were added to start the reaction, which also bring the compound, substrate, and buffer contents to the desired final concentrations as indicated above. The assay mixture was then incubated at 37° C. for 15 mins (Note: the incubation time is based from the curve determined each time a new batch of enzyme is produced). Assays were terminated by the addition of 200 μL of HCl/MeOH (1:4) and incubated for 10 min at 37° C. The mixture was then extracted with 700 μL of petroleum ether, dried through a plug of anhydrous Mg2SO4 and 300 μL of the dried ligroin phase was combined with 8 mL of scintillation cocktail. Finally, the radioactivity was counted using a Beckman Coulter LS6500 liquid scintillation counter.
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 325.18, ALogP 0.74, HBA 6, HBD 5, PSA 152.87, QED 0.51
Compound (SMILES): O=P(O)(O)C(Nc1nc(-c2ccccc2)nc2sccc12)P(=O)(O)O
InChIKey: OVNNLIKSDUSVRR-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: In Vitro hGGPPS Inhibition Assay: The assay was based on a literature procedure (Kavanagh, et al. J. Biol. Chem., 2006, 281, 22004-22012) with minor modifications. All assays were run in triplicate using recombinant human GGPPS (80 ng), FPP (10 μM), IPP (8.3 μM; 3H-IPP, 40 mCi/mmoL) in a final volume of 100 μL buffer containing 50 mM Tris pH 7.7, 2 mM MgCl2, 1 mM TCEP, 5 μg/mL BSA and 0.2% (w/v) Tween 20. The enzyme and test compound were pre-incubated in the assay buffer in a volume of 80 μL at 37° C. for 10 mins. Afterwards, the substrates (FPP, IPP) were added to start the reaction, which also bring the compound, substrate, and buffer contents to the desired final concentrations as indicated above. The assay mixture was then incubated at 37° C. for 15 mins (Note: the incubation time is based from the curve determined each time a new batch of enzyme is produced). Assays were terminated by the addition of 200 μL of HCl/MeOH (1:4) and incubated for 10 min at 37° C. The mixture was then extracted with 700 μL of petroleum ether, dried through a plug of anhydrous Mg2SO4 and 300 μL of the dried ligroin phase was combined with 8 mL of scintillation cocktail. Finally, the radioactivity was counted using a Beckman Coulter LS6500 liquid scintillation counter.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 401.28, ALogP 2.41, HBA 6, HBD 5, PSA 152.87, QED 0.41
Compound (SMILES): O=P(O)(O)C(Nc1ncnc2sc(-c3ccccc3)cc12)P(=O)(O)O
InChIKey: RKCFLTMAEZJQBB-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: In Vitro hGGPPS Inhibition Assay: The assay was based on a literature procedure (Kavanagh, et al. J. Biol. Chem., 2006, 281, 22004-22012) with minor modifications. All assays were run in triplicate using recombinant human GGPPS (80 ng), FPP (10 μM), IPP (8.3 μM; 3H-IPP, 40 mCi/mmoL) in a final volume of 100 μL buffer containing 50 mM Tris pH 7.7, 2 mM MgCl2, 1 mM TCEP, 5 μg/mL BSA and 0.2% (w/v) Tween 20. The enzyme and test compound were pre-incubated in the assay buffer in a volume of 80 μL at 37° C. for 10 mins. Afterwards, the substrates (FPP, IPP) were added to start the reaction, which also bring the compound, substrate, and buffer contents to the desired final concentrations as indicated above. The assay mixture was then incubated at 37° C. for 15 mins (Note: the incubation time is based from the curve determined each time a new batch of enzyme is produced). Assays were terminated by the addition of 200 μL of HCl/MeOH (1:4) and incubated for 10 min at 37° C. The mixture was then extracted with 700 μL of petroleum ether, dried through a plug of anhydrous Mg2SO4 and 300 μL of the dried ligroin phase was combined with 8 mL of scintillation cocktail. Finally, the radioactivity was counted using a Beckman Coulter LS6500 liquid scintillation counter.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 401.28, ALogP 2.41, HBA 6, HBD 5, PSA 152.87, QED 0.41
Compound (SMILES): Cc1ccc(-c2cc3c(NC(P(=O)(O)O)P(=O)(O)O)ncnc3s2)cc1
InChIKey: SFWLGYOMOJOLFV-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS using GPP/[3H]IPP as substrate incubated for 10 mins prior to substrate addition by scintillation counting analysis
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 415.3, ALogP 2.72, HBA 6, HBD 5, PSA 152.87, QED 0.4
Compound (SMILES): C#CCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1
InChIKey: MAFTZLXVWCETJT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)-mediated demethylation of resorufin methyl ether after 5 mins by spectrofluorimetric analysis
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 292.29, ALogP 3.18, HBA 4, HBD 1, PSA 59.67, QED 0.75
Compound (SMILES): O=c1cc(-c2ccccc2)oc2c3c(cc(O)c12)OCC=C3
InChIKey: PHJHYXAJAMTIKE-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human microsomal CYP1B1-dependent ethoxyresorufin-O-deethylase activity by spectrofluorimetric analysis in presence of NADPH regenerating solution
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 292.29, ALogP 3.57, HBA 4, HBD 1, PSA 59.67, QED 0.74
Compound (SMILES): C#CCOc1cccc(-c2cc(=O)c3c(O)cccc3o2)c1
InChIKey: OCMGAXUTMOJVBQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Irreversible inhibition of CYP1A2 (unknown origin)-mediated demethylation of resorufin methyl ether after 5 mins by spectrofluorimetric analysis
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 292.29, ALogP 3.18, HBA 4, HBD 1, PSA 59.67, QED 0.75
Compound (SMILES): C#CCOc1ccc(-c2cc(=O)c3c(O)cccc3o2)cc1
InChIKey: QYXMHKBBPZNHGW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)-mediated demethylation of resorufin methyl ether after 5 mins by spectrofluorimetric analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 292.29, ALogP 3.18, HBA 4, HBD 1, PSA 59.67, QED 0.75
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@@H]1CCOC1
InChIKey: ULXXDDBFHOBEHA-QDLOVBKTSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) expressed in baculovirus expression system by ELISA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.46
Compound (SMILES): CC(C)(C)NC(=O)c1c[nH]c2ncc(-c3nn(CCC(O)CO)c4ccc(OC(F)F)cc34)nc12
InChIKey: ATKOHELMYPRRBT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human whole blood
Measurement: IC50 = 534 nM (pChEMBL 6.269999980926514)
Descriptors: MW 488.5, ALogP 2.85, HBA 8, HBD 4, PSA 138.18, QED 0.3
Compound (SMILES): CC(C)(C)NC(=O)c1c[nH]c2ncc(-c3nn(CCCS(C)(=O)=O)c4cc(F)ccc34)nc12
InChIKey: RGIPZCBZGRZGDB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human whole blood
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 472.55, ALogP 3.08, HBA 7, HBD 2, PSA 122.63, QED 0.44
Compound (SMILES): CC(C)(CO)NC(=O)c1c[nH]c2ncc(-c3nn(CCC(O)CO)c4cc(F)ccc34)nc12
InChIKey: KCAVKWMGHFWNGD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) using N-terminally biotinylated EPEGDYEEVLE peptide as substrate assessed as inhibition of [33P]-ATP incorporation incubated for 10 mins prior to substrate addition measured after 15 mins by scintillation counting
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 456.48, ALogP 1.36, HBA 8, HBD 5, PSA 149.18, QED 0.27
Compound (SMILES): CC(C)(C)NC(=O)c1c[nH]c2ncc(-c3nn(CCC(O)CO)c4cc(F)ccc34)nc12
InChIKey: SRGSOSLNVCMQMS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human whole blood
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 440.48, ALogP 2.39, HBA 7, HBD 4, PSA 128.95, QED 0.36
Compound (SMILES): CC(C)(CO)NC(=O)c1c[nH]c2ncc(-c3nn(CCCS(C)(=O)=O)c4cc(F)ccc34)nc12
InChIKey: XCYCRDIMKXBEOA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human whole blood
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 488.55, ALogP 2.05, HBA 8, HBD 3, PSA 142.86, QED 0.34
Compound (SMILES): Cc1ccc2c(-c3cnc4[nH]cc(C(=O)NC(C)(C)CO)c4n3)nn(CCCN(C)C)c2c1
InChIKey: YVQSMIMOPKDASQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human whole blood
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 449.56, ALogP 2.74, HBA 7, HBD 3, PSA 111.96, QED 0.38
Compound (SMILES): CC(C)(C)NC(=O)c1c[nH]c2ncc(-c3nn(C4CCNCC4)c4cc(F)ccc34)nc12
InChIKey: MTALYIZKNIEGKI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human whole blood
Measurement: IC50 = 852 nM (pChEMBL 6.070000171661377)
Descriptors: MW 435.51, ALogP 3.57, HBA 6, HBD 3, PSA 100.52, QED 0.46
Compound (SMILES): CC(C)(C)NC(=O)c1c[nH]c2ncc(-c3ncn4c3CCCC4)nc12
InChIKey: NEVNJCLJFXHCCC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human whole blood
Measurement: IC50 = 634 nM (pChEMBL 6.199999809265137)
Descriptors: MW 338.42, ALogP 2.69, HBA 5, HBD 2, PSA 88.49, QED 0.75
Compound (SMILES): COc1ccc2cnn(-c3cnc4[nH]cc(C(=O)NC(C)(C)C)c4n3)c2c1
InChIKey: MUDBEIVJVOJXOK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) using N-terminally biotinylated EPEGDYEEVLE peptide as substrate assessed as inhibition of [33P]-ATP incorporation incubated for 10 mins prior to substrate addition measured after 15 mins by scintillation counting
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 364.41, ALogP 2.83, HBA 6, HBD 2, PSA 97.72, QED 0.58
Compound (SMILES): CC(C)(CO)NC(=O)c1c[nH]c2ncc(-n3ncc4ccc(Cl)cc43)nc12
InChIKey: DLZNMCBJFXGZOW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) using N-terminally biotinylated EPEGDYEEVLE peptide as substrate assessed as inhibition of [33P]-ATP incorporation incubated for 10 mins prior to substrate addition measured after 15 mins by scintillation counting
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 384.83, ALogP 2.45, HBA 6, HBD 3, PSA 108.72, QED 0.5
Compound (SMILES): CN1CCC(c2nn(-c3cnc4[nH]cc(C(=O)NC(C)(C)CO)c4n3)c3ccccc23)CC1
InChIKey: IEQUBFCUKWRWSN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human whole blood
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 447.54, ALogP 2.61, HBA 7, HBD 3, PSA 111.96, QED 0.43
Compound (SMILES): O=C(O)CCc1sc(/C=C2\NC(=O)CS2)nc1-c1ccccn1
InChIKey: FXCKSJPZDBQRLO-KPKJPENVSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14 (unknown origin) by FRET method
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 347.42, ALogP 2.38, HBA 6, HBD 2, PSA 92.18, QED 0.86
Compound (SMILES): Nc1nccc(-n2cc(-c3cccnc3Cl)c3cnc(Cl)cc32)n1
InChIKey: UNLYRICJXHKLFW-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7 (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 357.2, ALogP 3.77, HBA 6, HBD 1, PSA 82.51, QED 0.55
Compound (SMILES): N#Cc1ccc2ccn(-c3cc(N)ncn3)c2n1
InChIKey: WKZNRECKZVYTNT-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7 (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 236.24, ALogP 1.27, HBA 6, HBD 1, PSA 93.41, QED 0.69
Compound (SMILES): Nc1nccc(-n2cc(-c3cccnc3Cl)c3cnccc32)n1
InChIKey: CCCPUPRKQZVNNE-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7 (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 322.76, ALogP 3.11, HBA 6, HBD 1, PSA 82.51, QED 0.57
Compound (SMILES): Nc1nccc(-n2ccc3cnc(Cl)cc32)n1
InChIKey: CDSZKWUUDLFLDE-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7 (unknown origin)
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 245.67, ALogP 2.05, HBA 5, HBD 1, PSA 69.62, QED 0.67
Compound (SMILES): Nc1nccc(-n2ccc3cccnc32)n1
InChIKey: AGKFRSBXJJPUFG-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7 (unknown origin)
Measurement: IC50 = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 211.23, ALogP 1.4, HBA 5, HBD 1, PSA 69.62, QED 0.66
Compound (SMILES): Nc1nccc(-n2ccc3ccc(F)cc32)n1
InChIKey: YCQDQQRGBMNFGC-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Z-lyte FRET Assay: The inventors undertook a screen of the NCI Diversity set using a Z-lyte FRET assay (Kang et al. (2009); Wu et al. (2010)) to measure kinase inhibition.
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 228.23, ALogP 2.14, HBA 4, HBD 1, PSA 56.73, QED 0.69
Compound (SMILES): Nc1nccc(-n2ccc3ccccc32)n1
InChIKey: QNZSVEIPQWPBJO-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7 (unknown origin)
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 210.24, ALogP 2, HBA 4, HBD 1, PSA 56.73, QED 0.67
Compound (SMILES): N#Cc1ccc2ccn(-c3ccnc(N)c3)c2c1
InChIKey: ZTOMRPCAEDOVKA-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7 (unknown origin)
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 234.26, ALogP 2.48, HBA 4, HBD 1, PSA 67.63, QED 0.7
Compound (SMILES): O=C(NCCNCC(O)COc1ccc(OCCOC2CCCC2)cc1)Nc1cccc(Cl)c1
InChIKey: IMCUOTHFJIPMIY-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Partial agonist activity at human beta1 adrenoceptor expressed in CHOK1 cells assessed as induction of [3H]cAMP accumulation after 5 hrs
Measurement: EC50 = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 492.02, ALogP 3.83, HBA 6, HBD 4, PSA 101.08, QED 0.3
Compound (SMILES): O=C(NCCNCC(O)COc1ccc(OCCOC2CCCC2)cc1)Nc1ccccc1
InChIKey: SGAMSSKRAFOAJK-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Partial agonist activity at human beta1 adrenoceptor expressed in CHOK1 cells assessed as induction of [3H]cAMP accumulation after 5 hrs
Measurement: EC50 = 4.467 nM (pChEMBL 8.350000381469727)
Descriptors: MW 457.57, ALogP 3.18, HBA 6, HBD 4, PSA 101.08, QED 0.33
Compound (SMILES): CCOCCOc1ccc(OCC(O)CNCCNC(=O)Nc2ccc(O)cc2)cc1
InChIKey: LZAHCRHPGUIOBW-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Partial agonist activity at human beta1 adrenoceptor expressed in CHOK1 cells assessed as induction of [3H]cAMP accumulation after 5 hrs
Measurement: EC50 = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 433.51, ALogP 1.96, HBA 7, HBD 5, PSA 121.31, QED 0.23
Compound (SMILES): O=C(NCCNCC(O)COc1ccc(OCCOCCc2ccc(F)cc2)cc1)Nc1ccc(O)cc1
InChIKey: QBHWFJABBIHHGB-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Partial agonist activity at human beta1 adrenoceptor expressed in CHOK1 cells assessed as induction of [3H]cAMP accumulation after 5 hrs
Measurement: EC50 = 2.291 nM (pChEMBL 8.640000343322754)
Descriptors: MW 527.59, ALogP 3.32, HBA 7, HBD 5, PSA 121.31, QED 0.14
Compound (SMILES): O=C(NCCNCC(O)COc1ccc(OCCOC2CCCC2)cc1)Nc1ccc(O)cc1
InChIKey: AEISDSYQXOEKFX-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Partial agonist activity at human beta1 adrenoceptor expressed in CHOK1 cells assessed as induction of [3H]cAMP accumulation after 5 hrs
Measurement: EC50 = 3.631 nM (pChEMBL 8.4399995803833)
Descriptors: MW 473.57, ALogP 2.88, HBA 7, HBD 5, PSA 121.31, QED 0.21
Compound (SMILES): O=C(NCCNCC(O)COc1ccc(OCCOCC2CC2)cc1)Nc1ccc(O)cc1.O=CO
InChIKey: VKWFJDUMSGXDRP-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Partial agonist activity at human beta1 adrenoceptor expressed in CHOK1 cells assessed as induction of [3H]cAMP accumulation after 5 hrs
Measurement: EC50 = 9.772 nM (pChEMBL 8.010000228881836)
Descriptors: MW 459.54, ALogP 2.35, HBA 7, HBD 5, PSA 121.31, QED 0.2
Compound (SMILES): CC[C@]1(C(=O)O)C[C@H]1[C@H](N)C(=O)O.Cl
InChIKey: BGPCGYBGJFZOPY-WUPIGMTISA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Agonist activity at rat recombinant wild type GluN1/GluN2B receptor expressed in Xenopus laevis oocytes by two electrode voltage clamp technique
Measurement: EC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 187.19, ALogP -0.1, HBA 3, HBD 3, PSA 100.62, QED 0.57
Compound (SMILES): CCC[C@]1(C(=O)O)C[C@H]1[C@H](N)C(=O)O.Cl
InChIKey: PFLHNAZOCYGRKD-MUOXCXKASA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Agonist activity at rat recombinant wild type GluN1/GluN2B receptor expressed in Xenopus laevis oocytes by two electrode voltage clamp technique
Measurement: EC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 201.22, ALogP 0.29, HBA 3, HBD 3, PSA 100.62, QED 0.59
Compound (SMILES): CCCC[C@]1(C(=O)O)C[C@H]1[C@H](N)C(=O)O.Cl
InChIKey: MBFMRYYSPHMVLY-SXEDSFTMSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Agonist activity at rat recombinant wild type GluN1/GluN2B receptor expressed in Xenopus laevis oocytes by two electrode voltage clamp technique
Measurement: EC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 215.25, ALogP 0.68, HBA 3, HBD 3, PSA 100.62, QED 0.6
Compound (SMILES): C[C@]1(C(=O)O)C[C@H]1[C@H](N)C(=O)O.Cl
InChIKey: QWPZQJSGAWBTFK-ORZQYIQISA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Agonist activity at rat recombinant wild type GluN1/GluN2B receptor expressed in Xenopus laevis oocytes by two electrode voltage clamp technique
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 173.17, ALogP -0.49, HBA 3, HBD 3, PSA 100.62, QED 0.53
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3[nH]cnc23)c(F)c1)c1cccn(-c2cccc(F)c2)c1=O
InChIKey: XQLXHIGCGPBKTR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Binding affinity to MER (unknown origin) after 1 hr
Measurement: Kd = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 460.4, ALogP 3.83, HBA 7, HBD 2, PSA 114.79, QED 0.41
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3[nH]cnc23)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O
InChIKey: DNINGYYWXPRQDJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Binding affinity to MER (unknown origin) after 1 hr
Measurement: Kd = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 460.4, ALogP 3.83, HBA 7, HBD 2, PSA 114.79, QED 0.41
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3[nH]cnc23)c(F)c1)c1cccn(-c2ccc(C(F)(F)F)cc2)c1=O
InChIKey: SYXAZEFBEOQPCZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Binding affinity to MER (unknown origin) after 1 hr
Measurement: Kd = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 510.41, ALogP 4.71, HBA 7, HBD 2, PSA 114.79, QED 0.33
Compound (SMILES): CCCCn1c(C)c(C)cc(NC(=O)c2ccccc2C)c1=O
InChIKey: IPCYPXCGYWGJEK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [H3]-CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 312.41, ALogP 3.83, HBA 3, HBD 1, PSA 51.1, QED 0.91
Compound (SMILES): N[C@H](CO)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
InChIKey: NKOSKXJRVWVXRI-JTQLQIEISA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Inhibition of human recombinant PCNA interaction with PIP box protein N-5-carboxyfluorescein-SAVLQKKITDYFHPKK after 30 mins by fluorescence polarization assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 511.1, ALogP 3.26, HBA 4, HBD 3, PSA 75.71, QED 0.54
Compound (SMILES): CN(C)C(=O)c1ccc(N2CCCN(c3ccnc4sc(C(N)=O)c(N)c34)CC2)cc1
InChIKey: CYLDJPVEBVIXNB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase RIO2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BVS4
Assay: Inhibition of human RIOK2 by DiscoverX assay
Measurement: Kd = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 438.56, ALogP 2.4, HBA 7, HBD 2, PSA 108.79, QED 0.65
Compound (SMILES): CN(C)C(=O)Cc1ccc(N2CCCN(c3ccnc4sc(C(N)=O)c(N)c34)CC2)cc1
InChIKey: GDNUXPKGFGSPGC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase RIO2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BVS4
Assay: Inhibition of human RIOK2 by DiscoverX assay
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 452.58, ALogP 2.32, HBA 7, HBD 2, PSA 108.79, QED 0.62
Compound (SMILES): O=C(NCCO)C1=Cc2c(ncnc2Nc2ccc(Oc3cccc4sccc34)c(Cl)c2)NCC1
InChIKey: QHUDPFOODLMGQO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal FLAG-tagged GSK3beta (unknown origin) expressed in baculovirus expression system incubated for 5 mins prior to [gamma-33P]ATP addition measured after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508, ALogP 5.19, HBA 8, HBD 4, PSA 108.4, QED 0.27
Compound (SMILES): CC1(C)Oc2cc(C34CC5CC(CC(C5)C3)C4)cc(O)c2[C@@H]2CC(=O)CC[C@H]21
InChIKey: CSBZGWGFNNIKFV-SQWXZCMASA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from rat CB1 receptor expressed in rat brain membrane by competitive binding assay
Measurement: Ki = 175.6 nM (pChEMBL 6.75)
Descriptors: MW 380.53, ALogP 5.48, HBA 3, HBD 1, PSA 46.53, QED 0.7
Compound (SMILES): CC1(C)Oc2cc(C34CC5CC(CC(C5)C3)C4)cc(O)c2[C@@H]2C[C@H](C=O)CC[C@H]21
InChIKey: PFXQODKAWDAKED-MMSALSPUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from rat CB1 receptor expressed in rat brain membrane by competitive binding assay
Measurement: Ki = 52.9 nM (pChEMBL 7.28000020980835)
Descriptors: MW 394.56, ALogP 5.73, HBA 3, HBD 1, PSA 46.53, QED 0.65
Compound (SMILES): CC1(C)Oc2cc(C34CC5CC(CC(C5)C3)C4)cc(O)c2[C@@H]2C[C@@H](C=O)CC[C@H]21
InChIKey: PFXQODKAWDAKED-PKAGYVRZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from rat CB1 receptor expressed in rat brain membrane by competitive binding assay
Measurement: Ki = 48.2 nM (pChEMBL 7.320000171661377)
Descriptors: MW 394.56, ALogP 5.73, HBA 3, HBD 1, PSA 46.53, QED 0.65
Compound (SMILES): CC1(C)Oc2cc(C34CC5CC(CC(C5)C3)C4)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: FIOLTGYCZDBRGO-POCCSRHKSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from mouse CB2 receptor expressed in mouse spleen membrane by competitive binding assay
Measurement: Ki = 39.4 nM (pChEMBL 7.409999847412109)
Descriptors: MW 382.54, ALogP 5.28, HBA 3, HBD 2, PSA 49.69, QED 0.7
Compound (SMILES): CC1(C)Oc2cc(C34CC5CC(CC(C5)C3)C4)cc(O)c2[C@@H]2C[C@@H](O)CC[C@H]21
InChIKey: FIOLTGYCZDBRGO-ORTZFGNASA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from rat CB1 receptor expressed in rat brain membrane by competitive binding assay
Measurement: Ki = 146.3 nM (pChEMBL 6.829999923706055)
Descriptors: MW 382.54, ALogP 5.28, HBA 3, HBD 2, PSA 49.69, QED 0.7