lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](Oc1ccccc1CC1CC1)C1=NCCN1
InChIKey: SEKAQUSPSDPIAN-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HeLa cells after 30 mins
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 244.34, ALogP 2.41, HBA 3, HBD 1, PSA 33.62, QED 0.86
Compound (SMILES): C[C@H](Oc1ccccc1CC1CC1)C1=NCCN1
InChIKey: SEKAQUSPSDPIAN-NSHDSACASA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HeLa cells after 30 mins
Measurement: Ki = 5.754 nM (pChEMBL 8.239999771118164)
Descriptors: MW 244.34, ALogP 2.41, HBA 3, HBD 1, PSA 33.62, QED 0.86
Compound (SMILES): CC(C)(C)Nc1nc(Nc2ccc(C(N)=O)cc2)cc(N)c1C#N
InChIKey: XDEFNAWAKYQBQY-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal His-tagged Aurora A (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.39, ALogP 2.59, HBA 6, HBD 4, PSA 129.85, QED 0.68
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3C[C@@H](O)CN(C)S(C)(=O)=O)cc2ccccc21
InChIKey: HXLOHDZQBKCUCR-WOZUAGRISA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human recombinant 5HT4c receptor expressed in HEK293 cells at 10-fold physiological level assessed as accumulation of cAMP
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 504.65, ALogP 1.56, HBA 7, HBD 2, PSA 111.95, QED 0.56
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1
InChIKey: QQLKULDARVNMAL-UHFFFAOYSA-N
Target: Acyl-CoA dehydrogenase family member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q709F0
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 391.43, ALogP 3.16, HBA 7, HBD 1, PSA 74.73, QED 0.67
Compound (SMILES): O=C(NOCCO)c1ccc2cnsc2c1Nc1ccc(I)cc1F
InChIKey: RWZBARRAYNKEQD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using testosterone substrate
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 473.27, ALogP 3.44, HBA 6, HBD 3, PSA 83.48, QED 0.29
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3n2)CC1
InChIKey: OHKDVDMWRKFZRB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha E542K mutant by ADP accumulation based HTRF assay
Measurement: Ki = 1.89 nM (pChEMBL 8.720000267028809)
Descriptors: MW 473.56, ALogP -0.32, HBA 11, HBD 1, PSA 135.08, QED 0.53
Compound (SMILES): Cc1c(CN2CCN(S(C)(=O)=O)CC2)nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)cn12
InChIKey: XZMAYWPLOYTTDT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma by ADP accumulation based HTRF assay
Measurement: Ki = 59.8 nM (pChEMBL 7.21999979019165)
Descriptors: MW 487.59, ALogP -0.01, HBA 11, HBD 1, PSA 135.08, QED 0.52
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3c(Cl)c(-c4cnc(N)nc4)nc(N4CCOCC4)c3n2)CC1
InChIKey: LOCCAHWMIIHOFH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha E542K mutant by ADP accumulation based HTRF assay
Measurement: Ki = 2.77 nM (pChEMBL 8.5600004196167)
Descriptors: MW 508.01, ALogP 0.34, HBA 11, HBD 1, PSA 135.08, QED 0.51
Compound (SMILES): c1ccc(-c2c(-c3ccc(OCCN4CCCC4)cc3)[nH]c3ncnc(NCC4SCCS4)c23)cc1
InChIKey: ZJLXSIPWULUCRJ-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 517.72, ALogP 5.98, HBA 7, HBD 2, PSA 66.07, QED 0.28
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1cc(Cl)ccc1O
InChIKey: QCRAHGZZLAXPCG-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity P2X1 receptor in Apyrase pre-treated human platelets assessed as inhibition of collagen-induced platelet aggregation pre-incubated for 30 mins before collagen stimulation by aggregometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.68, ALogP 4.32, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): Cc1cc(Nc2nc(NCCc3cccnc3)ncc2Br)n[nH]1
InChIKey: UOHJGIQDKUHCQV-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human INSR phosphorylation over expressed in CHOT cells after 60 mins by immunoblotting
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 374.25, ALogP 3.06, HBA 6, HBD 3, PSA 91.41, QED 0.61
Compound (SMILES): C=CCNc1ncc(Br)c(Nc2cc(C)[nH]n2)n1
InChIKey: SPTHKMNQJXEORK-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human INSR phosphorylation over expressed in CHOT cells after 60 mins by immunoblotting
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 309.17, ALogP 2.61, HBA 5, HBD 3, PSA 78.52, QED 0.74
Compound (SMILES): Cc1cc(CNc2ncc(Br)c(Nc3cc(C)[nH]n3)n2)on1
InChIKey: ITMSGQSFXHYWNM-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human INSR phosphorylation over expressed in CHOT cells after 60 mins by immunoblotting
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 364.21, ALogP 2.92, HBA 7, HBD 3, PSA 104.55, QED 0.64
Compound (SMILES): Cc1cc(Nc2nc(NCc3cc(C(C)(C)C)no3)ncc2Br)n[nH]1
InChIKey: XKPXDWQAHHLAML-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human INSR phosphorylation over expressed in CHOT cells after 60 mins by immunoblotting
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 406.29, ALogP 3.91, HBA 7, HBD 3, PSA 104.55, QED 0.59
Compound (SMILES): COCCCc1cc(Nc2nc(NCc3cc(C)no3)ncc2Br)n[nH]1
InChIKey: GRMVXENVVBTWDY-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human INSR phosphorylation over expressed in CHOT cells after 60 mins by immunoblotting
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 422.29, ALogP 3.19, HBA 8, HBD 3, PSA 113.78, QED 0.45
Compound (SMILES): CCCc1cc(Nc2nc(NCc3cc(C)no3)ncc2Br)n[nH]1
InChIKey: IMXLKPSPRSVIRB-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human INSR phosphorylation over expressed in CHOT cells after 60 mins by immunoblotting
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 392.26, ALogP 3.57, HBA 7, HBD 3, PSA 104.55, QED 0.56
Compound (SMILES): Cc1cc(CNc2ncc(Br)c(Nc3cc(CCc4ccccc4)[nH]n3)n2)on1
InChIKey: BUSNTKOLFQPMBH-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human INSR phosphorylation over expressed in CHOT cells after 60 mins by immunoblotting
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 454.33, ALogP 4.4, HBA 7, HBD 3, PSA 104.55, QED 0.36
Compound (SMILES): COc1cc(CCc2cc(Nc3ccnc(NCc4cc(C)no4)n3)n[nH]2)cc(OC)c1
InChIKey: AQHXGQTWGFVXTB-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human INSR phosphorylation over expressed in CHOT cells after 60 mins by immunoblotting
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 435.49, ALogP 3.65, HBA 9, HBD 3, PSA 123.01, QED 0.34
Compound (SMILES): CC(C)n1cnc2c(NCc3ccc(-c4ccccn4)cc3)nc(NC[C@@H](O)CO)nc21
InChIKey: BIUDJFOTQAVFMN-GOSISDBHSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 433.52, ALogP 2.85, HBA 9, HBD 4, PSA 121.01, QED 0.32
Compound (SMILES): Cc1c(Cn2c(C)nc(=O)c3sc(N4CCOCC4)nc32)cccc1C(F)(F)F
InChIKey: REVHYTKYLAMCJQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta by continuous TR-FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 424.45, ALogP 3.37, HBA 7, HBD 0, PSA 60.25, QED 0.65
Compound (SMILES): CC(C)(C)Nc1nc(Nc2ccc(C(N)=O)cc2)cc(N)c1C#N
InChIKey: XDEFNAWAKYQBQY-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length CDK2/Cyclin A (unknown origin) using 5FAMQSPKKG-CONH2 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 324.39, ALogP 2.59, HBA 6, HBD 4, PSA 129.85, QED 0.68
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3C[C@@H](O)CN(C)S(C)(=O)=O)cc2ccccc21
InChIKey: HXLOHDZQBKCUCR-WOZUAGRISA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5HT2B receptor
Measurement: Ki < 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 504.65, ALogP 1.56, HBA 7, HBD 2, PSA 111.95, QED 0.56
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1
InChIKey: QQLKULDARVNMAL-UHFFFAOYSA-N
Target: Very long-chain specific acyl-CoA dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P49748
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 391.43, ALogP 3.16, HBA 7, HBD 1, PSA 74.73, QED 0.67
Compound (SMILES): O=C(NOCCO)c1ccc2cnsc2c1Nc1ccc(I)cc1F
InChIKey: RWZBARRAYNKEQD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam substrate
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 473.27, ALogP 3.44, HBA 6, HBD 3, PSA 83.48, QED 0.29
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3n2)CC1
InChIKey: OHKDVDMWRKFZRB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha E545K mutant by ADP accumulation based HTRF assay
Measurement: Ki = 1.77 nM (pChEMBL 8.75)
Descriptors: MW 473.56, ALogP -0.32, HBA 11, HBD 1, PSA 135.08, QED 0.53
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3c(Cl)c(-c4cnc(N)nc4)nc(N4CCOCC4)c3n2)CC1
InChIKey: LOCCAHWMIIHOFH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha E545K mutant by ADP accumulation based HTRF assay
Measurement: Ki = 1.73 nM (pChEMBL 8.760000228881836)
Descriptors: MW 508.01, ALogP 0.34, HBA 11, HBD 1, PSA 135.08, QED 0.51
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1cc(Cl)ccc1O
InChIKey: QCRAHGZZLAXPCG-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity P2X1 receptor in Apyrase pre-treated human platelets assessed as inhibition of TRAP6-induced platelet aggregation pre-incubated for 30 mins before TRAP6 stimulation by aggregometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.68, ALogP 4.32, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): COc1cc(CCc2cc(Nc3ccnc(NCc4cc(C)no4)n3)n[nH]2)cc(OC)c1
InChIKey: AQHXGQTWGFVXTB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Binding affinity to N-terminal 6xHis-tagged human recombinant FGFR1 (458 to 765) by surface plasmon resonance analysis
Measurement: Kd = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 435.49, ALogP 3.65, HBA 9, HBD 3, PSA 123.01, QED 0.34
Compound (SMILES): CC(C)n1cnc2c(NCc3ccc(-c4ccccn4)cc3)nc(NC[C@@H](O)CO)nc21
InChIKey: BIUDJFOTQAVFMN-GOSISDBHSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 433.52, ALogP 2.85, HBA 9, HBD 4, PSA 121.01, QED 0.32
Compound (SMILES): Cc1c(Cn2c(C)nc(=O)c3sc(N4CCOCC4)nc32)cccc1C(F)(F)F
InChIKey: REVHYTKYLAMCJQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K beta by continuous TR-FRET assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 424.45, ALogP 3.37, HBA 7, HBD 0, PSA 60.25, QED 0.65
Compound (SMILES): CC(C)(C)Nc1nc(Nc2ccc(C(N)=O)cc2)cc(N)c1C#N
InChIKey: XDEFNAWAKYQBQY-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of N-terminal 6XHis-tagged/GST-tagged full length human MPS1 expressed in recombinant baculovirus infected sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after 60 to 90 mins by fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 324.39, ALogP 2.59, HBA 6, HBD 4, PSA 129.85, QED 0.68
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3C[C@@H](O)CN(C)S(C)(=O)=O)cc2ccccc21
InChIKey: HXLOHDZQBKCUCR-WOZUAGRISA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at 5HT4c receptor expressed in cells at 100-fold physiological level assessed as cAMP accumulation
Measurement: EC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 504.65, ALogP 1.56, HBA 7, HBD 2, PSA 111.95, QED 0.56
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1
InChIKey: QQLKULDARVNMAL-UHFFFAOYSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15067
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 391.43, ALogP 3.16, HBA 7, HBD 1, PSA 74.73, QED 0.67
Compound (SMILES): O=C(NOCCO)c1ccc2cnsc2c1Nc1ccc(I)cc1F
InChIKey: RWZBARRAYNKEQD-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 473.27, ALogP 3.44, HBA 6, HBD 3, PSA 83.48, QED 0.29
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3n2)CC1
InChIKey: OHKDVDMWRKFZRB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha H1047R mutant by ADP accumulation based HTRF assay
Measurement: Ki = 2.33 nM (pChEMBL 8.630000114440918)
Descriptors: MW 473.56, ALogP -0.32, HBA 11, HBD 1, PSA 135.08, QED 0.53
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3c(Cl)c(-c4cnc(N)nc4)nc(N4CCOCC4)c3n2)CC1
InChIKey: LOCCAHWMIIHOFH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha H1047R mutant by ADP accumulation based HTRF assay
Measurement: Ki = 3.07 nM (pChEMBL 8.510000228881836)
Descriptors: MW 508.01, ALogP 0.34, HBA 11, HBD 1, PSA 135.08, QED 0.51
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1cc(Cl)ccc1O
InChIKey: QCRAHGZZLAXPCG-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity P2X1 receptor in human platelets assessed as inhibition of ADP-induced platelet aggregation pre-incubated for 30 mins before ADP stimulation by aggregometry
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 315.68, ALogP 4.32, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): COc1cc(CCc2cc(Nc3ccnc(NCc4cc(C)no4)n3)n[nH]2)cc(OC)c1
InChIKey: AQHXGQTWGFVXTB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Binding affinity to N-terminal 6xHis-tagged human recombinant FGFR1 (458 to 765) by isothermal titration calorimetric analysis
Measurement: Kd = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 435.49, ALogP 3.65, HBA 9, HBD 3, PSA 123.01, QED 0.34
Compound (SMILES): CC(C)n1cnc2c(NCc3ccc(-c4ccccn4)cc3)nc(NC[C@@H](O)CO)nc21
InChIKey: BIUDJFOTQAVFMN-GOSISDBHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 433.52, ALogP 2.85, HBA 9, HBD 4, PSA 121.01, QED 0.32
Compound (SMILES): Cc1c(Cn2c(C)nc(=O)c3sc(N4CCOCC4)nc32)cccc1C(F)(F)F
InChIKey: REVHYTKYLAMCJQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha by continuous TR-FRET assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 424.45, ALogP 3.37, HBA 7, HBD 0, PSA 60.25, QED 0.65
Compound (SMILES): CC(C)(C)Nc1nc(Nc2ccc(C(N)=O)cc2)cc(N)c1C#N
InChIKey: XDEFNAWAKYQBQY-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of MPS1 (unknown origin)
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 324.39, ALogP 2.59, HBA 6, HBD 4, PSA 129.85, QED 0.68
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1
InChIKey: QQLKULDARVNMAL-UHFFFAOYSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15254
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 391.43, ALogP 3.16, HBA 7, HBD 1, PSA 74.73, QED 0.67
Compound (SMILES): O=C(NOCCO)c1ccc2cnsc2c1Nc1ccc(I)cc1F
InChIKey: RWZBARRAYNKEQD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 473.27, ALogP 3.44, HBA 6, HBD 3, PSA 83.48, QED 0.29
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3n2)CC1
InChIKey: OHKDVDMWRKFZRB-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 473.56, ALogP -0.32, HBA 11, HBD 1, PSA 135.08, QED 0.53
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3c(Cl)c(-c4cnc(N)nc4)nc(N4CCOCC4)c3n2)CC1
InChIKey: LOCCAHWMIIHOFH-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 508.01, ALogP 0.34, HBA 11, HBD 1, PSA 135.08, QED 0.51
Compound (SMILES): COc1cc(CCc2cc(Nc3ccnc(NCc4cc(C)no4)n3)n[nH]2)cc(OC)c1
InChIKey: AQHXGQTWGFVXTB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal GST-tagged human recombinant FGFR1 (456 to 765) after 40 mins by mobility shift assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 435.49, ALogP 3.65, HBA 9, HBD 3, PSA 123.01, QED 0.34
Compound (SMILES): CC(C)n1cnc2c(NCc3ccc(-c4ccccn4)cc3)nc(NC[C@@H](O)CO)nc21
InChIKey: BIUDJFOTQAVFMN-GOSISDBHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 433.52, ALogP 2.85, HBA 9, HBD 4, PSA 121.01, QED 0.32
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1
InChIKey: QQLKULDARVNMAL-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--CoA ligase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULC5
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 391.43, ALogP 3.16, HBA 7, HBD 1, PSA 74.73, QED 0.67
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3n2)CC1
InChIKey: OHKDVDMWRKFZRB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant human GST-tagged mTOR catalytic domain (1360 to 2549 residues) expressed in baculovirus expression system by AlexaFluor647-labeled kinase tracer 314 based LanthaScreen assay
Measurement: Ki = 4880 nM (pChEMBL 5.309999942779541)
Descriptors: MW 473.56, ALogP -0.32, HBA 11, HBD 1, PSA 135.08, QED 0.53
Compound (SMILES): CC(C)n1cnc2c(NCc3ccc(-c4ccccn4)cc3)nc(NC[C@@H](O)CO)nc21
InChIKey: BIUDJFOTQAVFMN-GOSISDBHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 433.52, ALogP 2.85, HBA 9, HBD 4, PSA 121.01, QED 0.32
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1
InChIKey: QQLKULDARVNMAL-UHFFFAOYSA-N
Target: Actin-related protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P61160
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 391.43, ALogP 3.16, HBA 7, HBD 1, PSA 74.73, QED 0.67
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1
InChIKey: QQLKULDARVNMAL-UHFFFAOYSA-N
Target: Actin-related protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P61158
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 391.43, ALogP 3.16, HBA 7, HBD 1, PSA 74.73, QED 0.67
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1
InChIKey: QQLKULDARVNMAL-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
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 391.43, ALogP 3.16, HBA 7, HBD 1, PSA 74.73, QED 0.67
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1
InChIKey: QQLKULDARVNMAL-UHFFFAOYSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
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 391.43, ALogP 3.16, HBA 7, HBD 1, PSA 74.73, QED 0.67
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1
InChIKey: QQLKULDARVNMAL-UHFFFAOYSA-N
Target: Activin receptor type-2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13705
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 391.43, ALogP 3.16, HBA 7, HBD 1, PSA 74.73, QED 0.67
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1
InChIKey: QQLKULDARVNMAL-UHFFFAOYSA-N
Target: AarF domain-containing protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TW2
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 391.43, ALogP 3.16, HBA 7, HBD 1, PSA 74.73, QED 0.67
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1
InChIKey: QQLKULDARVNMAL-UHFFFAOYSA-N
Target: Atypical kinase COQ8A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI60
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 391.43, ALogP 3.16, HBA 7, HBD 1, PSA 74.73, QED 0.67
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1
InChIKey: QQLKULDARVNMAL-UHFFFAOYSA-N
Target: Uncharacterized aarF domain-containing protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3MIX3
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 391.43, ALogP 3.16, HBA 7, HBD 1, PSA 74.73, QED 0.67
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1
InChIKey: QQLKULDARVNMAL-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
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 391.43, ALogP 3.16, HBA 7, HBD 1, PSA 74.73, QED 0.67
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1
InChIKey: QQLKULDARVNMAL-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
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 391.43, ALogP 3.16, HBA 7, HBD 1, PSA 74.73, QED 0.67
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1
InChIKey: QQLKULDARVNMAL-UHFFFAOYSA-N
Target: Adenylate kinase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P54819
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 391.43, ALogP 3.16, HBA 7, HBD 1, PSA 74.73, QED 0.67
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1
InChIKey: QQLKULDARVNMAL-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
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 391.43, ALogP 3.16, HBA 7, HBD 1, PSA 74.73, QED 0.67
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1
InChIKey: QQLKULDARVNMAL-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
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 391.43, ALogP 3.16, HBA 7, HBD 1, PSA 74.73, QED 0.67
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1
InChIKey: QQLKULDARVNMAL-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
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 391.43, ALogP 3.16, HBA 7, HBD 1, PSA 74.73, QED 0.67
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1
InChIKey: QQLKULDARVNMAL-UHFFFAOYSA-N
Target: Adenine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P07741
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 391.43, ALogP 3.16, HBA 7, HBD 1, PSA 74.73, QED 0.67
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1
InChIKey: QQLKULDARVNMAL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase A-Raf (SINGLE PROTEIN), Homo sapiens
UniProt: P10398
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 391.43, ALogP 3.16, HBA 7, HBD 1, PSA 74.73, QED 0.67
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1
InChIKey: QQLKULDARVNMAL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
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 391.43, ALogP 3.16, HBA 7, HBD 1, PSA 74.73, QED 0.67
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1
InChIKey: QQLKULDARVNMAL-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
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 391.43, ALogP 3.16, HBA 7, HBD 1, PSA 74.73, QED 0.67
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1
InChIKey: QQLKULDARVNMAL-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
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 391.43, ALogP 3.16, HBA 7, HBD 1, PSA 74.73, QED 0.67
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1
InChIKey: QQLKULDARVNMAL-UHFFFAOYSA-N
Target: Breakpoint cluster region protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11274
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 391.43, ALogP 3.16, HBA 7, HBD 1, PSA 74.73, QED 0.67
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1
InChIKey: QQLKULDARVNMAL-UHFFFAOYSA-N
Target: BMP-2-inducible protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSY1
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 391.43, ALogP 3.16, HBA 7, HBD 1, PSA 74.73, QED 0.67
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1
InChIKey: QQLKULDARVNMAL-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
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 391.43, ALogP 3.16, HBA 7, HBD 1, PSA 74.73, QED 0.67
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1
InChIKey: QQLKULDARVNMAL-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: O00238
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 391.43, ALogP 3.16, HBA 7, HBD 1, PSA 74.73, QED 0.67
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1
InChIKey: QQLKULDARVNMAL-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13873
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 391.43, ALogP 3.16, HBA 7, HBD 1, PSA 74.73, QED 0.67
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1
InChIKey: QQLKULDARVNMAL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
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 391.43, ALogP 3.16, HBA 7, HBD 1, PSA 74.73, QED 0.67
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1
InChIKey: QQLKULDARVNMAL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
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 391.43, ALogP 3.16, HBA 7, HBD 1, PSA 74.73, QED 0.67
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1
InChIKey: QQLKULDARVNMAL-UHFFFAOYSA-N
Target: Mitotic checkpoint serine/threonine-protein kinase BUB1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43683
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 = 2912 nM (pChEMBL 5.539999961853027)
Descriptors: MW 391.43, ALogP 3.16, HBA 7, HBD 1, PSA 74.73, QED 0.67
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1
InChIKey: QQLKULDARVNMAL-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
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 391.43, ALogP 3.16, HBA 7, HBD 1, PSA 74.73, QED 0.67
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1
InChIKey: QQLKULDARVNMAL-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q13555
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 391.43, ALogP 3.16, HBA 7, HBD 1, PSA 74.73, QED 0.67
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1
InChIKey: QQLKULDARVNMAL-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type IV (SINGLE PROTEIN), Homo sapiens
UniProt: Q16566
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 391.43, ALogP 3.16, HBA 7, HBD 1, PSA 74.73, QED 0.67
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1
InChIKey: QQLKULDARVNMAL-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
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 391.43, ALogP 3.16, HBA 7, HBD 1, PSA 74.73, QED 0.67
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1
InChIKey: QQLKULDARVNMAL-UHFFFAOYSA-N
Target: Cysteine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P49589
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 = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 391.43, ALogP 3.16, HBA 7, HBD 1, PSA 74.73, QED 0.67
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1
InChIKey: QQLKULDARVNMAL-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 391.43, ALogP 3.16, HBA 7, HBD 1, PSA 74.73, QED 0.67
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1
InChIKey: QQLKULDARVNMAL-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 391.43, ALogP 3.16, HBA 7, HBD 1, PSA 74.73, QED 0.67
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1
InChIKey: QQLKULDARVNMAL-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 391.43, ALogP 3.16, HBA 7, HBD 1, PSA 74.73, QED 0.67
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1
InChIKey: QQLKULDARVNMAL-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 391.43, ALogP 3.16, HBA 7, HBD 1, PSA 74.73, QED 0.67
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1
InChIKey: QQLKULDARVNMAL-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 391.43, ALogP 3.16, HBA 7, HBD 1, PSA 74.73, QED 0.67
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1
InChIKey: QQLKULDARVNMAL-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 391.43, ALogP 3.16, HBA 7, HBD 1, PSA 74.73, QED 0.67
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1
InChIKey: QQLKULDARVNMAL-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 391.43, ALogP 3.16, HBA 7, HBD 1, PSA 74.73, QED 0.67
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1
InChIKey: QQLKULDARVNMAL-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 391.43, ALogP 3.16, HBA 7, HBD 1, PSA 74.73, QED 0.67
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1
InChIKey: QQLKULDARVNMAL-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 391.43, ALogP 3.16, HBA 7, HBD 1, PSA 74.73, QED 0.67
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1
InChIKey: QQLKULDARVNMAL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 18 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07002
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 391.43, ALogP 3.16, HBA 7, HBD 1, PSA 74.73, QED 0.67
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1
InChIKey: QQLKULDARVNMAL-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 391.43, ALogP 3.16, HBA 7, HBD 1, PSA 74.73, QED 0.67
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1
InChIKey: QQLKULDARVNMAL-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 391.43, ALogP 3.16, HBA 7, HBD 1, PSA 74.73, QED 0.67
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1
InChIKey: QQLKULDARVNMAL-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 391.43, ALogP 3.16, HBA 7, HBD 1, PSA 74.73, QED 0.67
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1
InChIKey: QQLKULDARVNMAL-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 391.43, ALogP 3.16, HBA 7, HBD 1, PSA 74.73, QED 0.67