lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(N)nc2N(C)C1=O
InChIKey: ZWVLMQTXUWMUII-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by cellular assay
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 456.43, ALogP 4.21, HBA 5, HBD 2, PSA 104.45, QED 0.61
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: QQWUGDVOUVUTOY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of Tel-fused ZAP70 kinase-mediated mouse BaF3 cell proliferation
Measurement: IC50 = 1598 nM (pChEMBL 5.800000190734863)
Descriptors: MW 614.22, ALogP 5.02, HBA 10, HBD 2, PSA 102.93, QED 0.34
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3ccc4nccnc4c3N)cc2)c1
InChIKey: FJZXDUKUMALHNP-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CHUK
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 369.43, ALogP 4.83, HBA 4, HBD 3, PSA 92.93, QED 0.45
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cnc4c(-c5cnn(C)c5)cnn4c3N)cc2)c1
InChIKey: ZGDSBEUMPIMXBM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 438.5, ALogP 4.33, HBA 7, HBD 3, PSA 115.16, QED 0.39
Compound (SMILES): COc1ccc(-c2cnc3c(Br)cnn3c2)cc1
InChIKey: PEXKNSGOEOREKM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CHEK1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 304.15, ALogP 3.17, HBA 4, HBD 0, PSA 39.42, QED 0.73
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(C)(C)O)n(-c5ccccc5)c4=O)nc3)ccnc2c1
InChIKey: GLBZSOQDAOLMGC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 539.59, ALogP 4.71, HBA 9, HBD 2, PSA 120.5, QED 0.29
Compound (SMILES): COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2
InChIKey: ACRHBAYQBXXRTO-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 468.59, ALogP 3.31, HBA 6, HBD 0, PSA 60.47, QED 0.53
Compound (SMILES): N=C(N)Nc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: VLNHDKDBGWXJEE-GYHUNEDQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Effect on binding to kappa(Glu297Ala) opioid receptor, using [3H]diprenorphine in transiently expressed rat HEK293 cells
Measurement: Ki = 3.93 nM (pChEMBL 8.40999984741211)
Descriptors: MW 471.56, ALogP 2.88, HBA 5, HBD 6, PSA 130.62, QED 0.26
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c(C)c1C(=O)N1CCC[C@@H]1CN1CCCC1
InChIKey: OYONTEXKYJZFHA-SSHUPFPWSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Binding constant for KIT kinase domain
Measurement: Kd = 3200 nM (pChEMBL 5.5)
Descriptors: MW 641.62, ALogP 6.11, HBA 5, HBD 2, PSA 102.58, QED 0.3
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(N)nc2N(C)C1=O
InChIKey: ZWVLMQTXUWMUII-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of InsR by cellular assay
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 456.43, ALogP 4.21, HBA 5, HBD 2, PSA 104.45, QED 0.61
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: QQWUGDVOUVUTOY-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of Tel-fused Syk kinase-mediated mouse BaF3 cell proliferation
Measurement: IC50 = 1474 nM (pChEMBL 5.829999923706055)
Descriptors: MW 614.22, ALogP 5.02, HBA 10, HBD 2, PSA 102.93, QED 0.34
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3ccc4nccnc4c3N)cc2)c1
InChIKey: FJZXDUKUMALHNP-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IRAK4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 369.43, ALogP 4.83, HBA 4, HBD 3, PSA 92.93, QED 0.45
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cnc4c(-c5cnn(C)c5)cnn4c3N)cc2)c1
InChIKey: ZGDSBEUMPIMXBM-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LIMK1
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 438.5, ALogP 4.33, HBA 7, HBD 3, PSA 115.16, QED 0.39
Compound (SMILES): COc1ccc(-c2cnc3c(Br)cnn3c2)cc1
InChIKey: PEXKNSGOEOREKM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC42BPA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 304.15, ALogP 3.17, HBA 4, HBD 0, PSA 39.42, QED 0.73
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(C)(C)O)n(-c5ccccc5)c4=O)nc3)ccnc2c1
InChIKey: GLBZSOQDAOLMGC-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 539.59, ALogP 4.71, HBA 9, HBD 2, PSA 120.5, QED 0.29
Compound (SMILES): COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2
InChIKey: ACRHBAYQBXXRTO-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 468.59, ALogP 3.31, HBA 6, HBD 0, PSA 60.47, QED 0.53
Compound (SMILES): N=C(N)Nc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: VLNHDKDBGWXJEE-GYHUNEDQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 of rat brain tissue
Measurement: Ki = 36.9 nM (pChEMBL 7.429999828338623)
Descriptors: MW 471.56, ALogP 2.88, HBA 5, HBD 6, PSA 130.62, QED 0.26
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c(C)c1C(=O)N1CCC[C@@H]1CN1CCCC1
InChIKey: OYONTEXKYJZFHA-SSHUPFPWSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Binding constant for KIT(A829P) kinase domain
Measurement: Kd = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 641.62, ALogP 6.11, HBA 5, HBD 2, PSA 102.58, QED 0.3
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(N)nc2N(C)C1=O
InChIKey: ZWVLMQTXUWMUII-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 456.43, ALogP 4.21, HBA 5, HBD 2, PSA 104.45, QED 0.61
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: QQWUGDVOUVUTOY-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 kinase
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 614.22, ALogP 5.02, HBA 10, HBD 2, PSA 102.93, QED 0.34
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3ccc4nccnc4c3N)cc2)c1
InChIKey: FJZXDUKUMALHNP-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK2A1
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 369.43, ALogP 4.83, HBA 4, HBD 3, PSA 92.93, QED 0.45
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cnc4c(-c5cnn(C)c5)cnn4c3N)cc2)c1
InChIKey: ZGDSBEUMPIMXBM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CHEK1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 438.5, ALogP 4.33, HBA 7, HBD 3, PSA 115.16, QED 0.39
Compound (SMILES): COc1ccc(-c2cnc3c(Br)cnn3c2)cc1
InChIKey: PEXKNSGOEOREKM-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q13555
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2G
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 304.15, ALogP 3.17, HBA 4, HBD 0, PSA 39.42, QED 0.73
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(C)(C)O)n(-c5ccccc5)c4=O)nc3)ccnc2c1
InChIKey: GLBZSOQDAOLMGC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 539.59, ALogP 4.71, HBA 9, HBD 2, PSA 120.5, QED 0.29
Compound (SMILES): COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2
InChIKey: ACRHBAYQBXXRTO-OAQYLSRUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 468.59, ALogP 3.31, HBA 6, HBD 0, PSA 60.47, QED 0.53
Compound (SMILES): N=C(N)Nc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: VLNHDKDBGWXJEE-GYHUNEDQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]-DADLE binding to Opioid receptor delta 1 of rat brain tissue
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 471.56, ALogP 2.88, HBA 5, HBD 6, PSA 130.62, QED 0.26
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c(C)c1C(=O)N1CCC[C@@H]1CN1CCCC1
InChIKey: OYONTEXKYJZFHA-SSHUPFPWSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Binding constant for KIT(D816H) kinase domain
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 641.62, ALogP 6.11, HBA 5, HBD 2, PSA 102.58, QED 0.3
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(N)nc2N(C)C1=O
InChIKey: ZWVLMQTXUWMUII-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of Tyk2 by cellular assay
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 456.43, ALogP 4.21, HBA 5, HBD 2, PSA 104.45, QED 0.61
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: QQWUGDVOUVUTOY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 kinase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 614.22, ALogP 5.02, HBA 10, HBD 2, PSA 102.93, QED 0.34
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3ccc4nccnc4c3N)cc2)c1
InChIKey: FJZXDUKUMALHNP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LYN
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 369.43, ALogP 4.83, HBA 4, HBD 3, PSA 92.93, QED 0.45
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cnc4c(-c5cnn(C)c5)cnn4c3N)cc2)c1
InChIKey: ZGDSBEUMPIMXBM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBY8
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SGK
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 438.5, ALogP 4.33, HBA 7, HBD 3, PSA 115.16, QED 0.39
Compound (SMILES): COc1ccc(-c2cnc3c(Br)cnn3c2)cc1
InChIKey: PEXKNSGOEOREKM-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G2
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 304.15, ALogP 3.17, HBA 4, HBD 0, PSA 39.42, QED 0.73
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(C)(C)O)n(-c5ccccc5)c4=O)nc3)ccnc2c1
InChIKey: GLBZSOQDAOLMGC-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibition of MSK1
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 539.59, ALogP 4.71, HBA 9, HBD 2, PSA 120.5, QED 0.29
Compound (SMILES): COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2
InChIKey: ACRHBAYQBXXRTO-OAQYLSRUSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 468.59, ALogP 3.31, HBA 6, HBD 0, PSA 60.47, QED 0.53
Compound (SMILES): N=C(N)Nc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: VLNHDKDBGWXJEE-GYHUNEDQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]U-69593 binding to Opioid receptor kappa 1 of guinea pig brain
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 471.56, ALogP 2.88, HBA 5, HBD 6, PSA 130.62, QED 0.26
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c(C)c1C(=O)N1CCC[C@@H]1CN1CCCC1
InChIKey: OYONTEXKYJZFHA-SSHUPFPWSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Binding constant for KIT(D816V) kinase domain
Measurement: Kd = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 641.62, ALogP 6.11, HBA 5, HBD 2, PSA 102.58, QED 0.3
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(N)nc2N(C)C1=O
InChIKey: ZWVLMQTXUWMUII-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of Ret by cellular assay
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 456.43, ALogP 4.21, HBA 5, HBD 2, PSA 104.45, QED 0.61
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: QQWUGDVOUVUTOY-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of recombinant InsR
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 614.22, ALogP 5.02, HBA 10, HBD 2, PSA 102.93, QED 0.34
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3ccc4nccnc4c3N)cc2)c1
InChIKey: FJZXDUKUMALHNP-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK1
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 369.43, ALogP 4.83, HBA 4, HBD 3, PSA 92.93, QED 0.45
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cnc4c(-c5cnn(C)c5)cnn4c3N)cc2)c1
InChIKey: ZGDSBEUMPIMXBM-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIT
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 438.5, ALogP 4.33, HBA 7, HBD 3, PSA 115.16, QED 0.39
Compound (SMILES): COc1ccc(-c2cnc3c(Br)cnn3c2)cc1
InChIKey: PEXKNSGOEOREKM-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IKBKB
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 304.15, ALogP 3.17, HBA 4, HBD 0, PSA 39.42, QED 0.73
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(C)(C)O)n(-c5ccccc5)c4=O)nc3)ccnc2c1
InChIKey: GLBZSOQDAOLMGC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 539.59, ALogP 4.71, HBA 9, HBD 2, PSA 120.5, QED 0.29
Compound (SMILES): COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2
InChIKey: ACRHBAYQBXXRTO-OAQYLSRUSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 468.59, ALogP 3.31, HBA 6, HBD 0, PSA 60.47, QED 0.53
Compound (SMILES): N=C(N)Nc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: VLNHDKDBGWXJEE-GYHUNEDQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonistic activity against human cloned Opioid receptor mu 1 using DPDPE in [35S]GTP-gamma-S, assay
Measurement: Kd = 3.236 nM (pChEMBL 8.489999771118164)
Descriptors: MW 471.56, ALogP 2.88, HBA 5, HBD 6, PSA 130.62, QED 0.26
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c(C)c1C(=O)N1CCC[C@@H]1CN1CCCC1
InChIKey: OYONTEXKYJZFHA-SSHUPFPWSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Binding constant for KIT(L576P) kinase domain
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 641.62, ALogP 6.11, HBA 5, HBD 2, PSA 102.58, QED 0.3
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(N)nc2N(C)C1=O
InChIKey: ZWVLMQTXUWMUII-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Mus musculus
UniProt: P00520
Assay: Inhibition of Bcr-Abl T315I mutant autophosphorylation in mouse BA/F3 cells
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 456.43, ALogP 4.21, HBA 5, HBD 2, PSA 104.45, QED 0.61
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: QQWUGDVOUVUTOY-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15127
Assay: Inhibition of InsR phosphorylation in rat H4-2E cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 614.22, ALogP 5.02, HBA 10, HBD 2, PSA 102.93, QED 0.34
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3ccc4nccnc4c3N)cc2)c1
InChIKey: FJZXDUKUMALHNP-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1D
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 369.43, ALogP 4.83, HBA 4, HBD 3, PSA 92.93, QED 0.45
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cnc4c(-c5cnn(C)c5)cnn4c3N)cc2)c1
InChIKey: ZGDSBEUMPIMXBM-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MARK3
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 438.5, ALogP 4.33, HBA 7, HBD 3, PSA 115.16, QED 0.39
Compound (SMILES): COc1ccc(-c2cnc3c(Br)cnn3c2)cc1
InChIKey: PEXKNSGOEOREKM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBY8
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SGK
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 304.15, ALogP 3.17, HBA 4, HBD 0, PSA 39.42, QED 0.73
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(C)(C)O)n(-c5ccccc5)c4=O)nc3)ccnc2c1
InChIKey: GLBZSOQDAOLMGC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 539.59, ALogP 4.71, HBA 9, HBD 2, PSA 120.5, QED 0.29
Compound (SMILES): COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2
InChIKey: ACRHBAYQBXXRTO-OAQYLSRUSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 468.59, ALogP 3.31, HBA 6, HBD 0, PSA 60.47, QED 0.53
Compound (SMILES): N=C(N)Nc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: VLNHDKDBGWXJEE-GYHUNEDQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonistic activity against human cloned Opioid receptor delta 1 using DPDPE in [35S]GTP-gamma-S, assay
Measurement: Kd = 15.49 nM (pChEMBL 7.809999942779541)
Descriptors: MW 471.56, ALogP 2.88, HBA 5, HBD 6, PSA 130.62, QED 0.26
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c(C)c1C(=O)N1CCC[C@@H]1CN1CCCC1
InChIKey: OYONTEXKYJZFHA-SSHUPFPWSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Binding constant for KIT(V559D) kinase domain
Measurement: Kd = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 641.62, ALogP 6.11, HBA 5, HBD 2, PSA 102.58, QED 0.3
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(N)nc2N(C)C1=O
InChIKey: ZWVLMQTXUWMUII-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant
Measurement: IC50 = 1567 nM (pChEMBL 5.800000190734863)
Descriptors: MW 456.43, ALogP 4.21, HBA 5, HBD 2, PSA 104.45, QED 0.61
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: QQWUGDVOUVUTOY-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Binding constant for CLK1 kinase domain
Measurement: Kd = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 614.22, ALogP 5.02, HBA 10, HBD 2, PSA 102.93, QED 0.34
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3ccc4nccnc4c3N)cc2)c1
InChIKey: FJZXDUKUMALHNP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 369.43, ALogP 4.83, HBA 4, HBD 3, PSA 92.93, QED 0.45
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cnc4c(-c5cnn(C)c5)cnn4c3N)cc2)c1
InChIKey: ZGDSBEUMPIMXBM-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ALK
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 438.5, ALogP 4.33, HBA 7, HBD 3, PSA 115.16, QED 0.39
Compound (SMILES): COc1ccc(-c2cnc3c(Br)cnn3c2)cc1
InChIKey: PEXKNSGOEOREKM-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 304.15, ALogP 3.17, HBA 4, HBD 0, PSA 39.42, QED 0.73
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(C)(C)O)n(-c5ccccc5)c4=O)nc3)ccnc2c1
InChIKey: GLBZSOQDAOLMGC-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 539.59, ALogP 4.71, HBA 9, HBD 2, PSA 120.5, QED 0.29
Compound (SMILES): COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2
InChIKey: ACRHBAYQBXXRTO-OAQYLSRUSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 468.59, ALogP 3.31, HBA 6, HBD 0, PSA 60.47, QED 0.53
Compound (SMILES): N=C(N)Nc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: VLNHDKDBGWXJEE-GYHUNEDQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonistic activity against human cloned kOpioid receptor kappa 1 using U69,593 in [35S]GTP-gamma-S, assay
Measurement: Kd = 0.03981 nM (pChEMBL 10.399999618530273)
Descriptors: MW 471.56, ALogP 2.88, HBA 5, HBD 6, PSA 130.62, QED 0.26
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c(C)c1C(=O)N1CCC[C@@H]1CN1CCCC1
InChIKey: OYONTEXKYJZFHA-SSHUPFPWSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Binding constant for KIT(V559D,T670I) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 641.62, ALogP 6.11, HBA 5, HBD 2, PSA 102.58, QED 0.3
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(N)nc2N(C)C1=O
InChIKey: ZWVLMQTXUWMUII-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of c-Abl
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 456.43, ALogP 4.21, HBA 5, HBD 2, PSA 104.45, QED 0.61
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: QQWUGDVOUVUTOY-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Binding constant for TRKC kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 614.22, ALogP 5.02, HBA 10, HBD 2, PSA 102.93, QED 0.34
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3ccc4nccnc4c3N)cc2)c1
InChIKey: FJZXDUKUMALHNP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FGFR1
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 369.43, ALogP 4.83, HBA 4, HBD 3, PSA 92.93, QED 0.45
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cnc4c(-c5cnn(C)c5)cnn4c3N)cc2)c1
InChIKey: ZGDSBEUMPIMXBM-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q13555
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2G
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 438.5, ALogP 4.33, HBA 7, HBD 3, PSA 115.16, QED 0.39
Compound (SMILES): COc1ccc(-c2cnc3c(Br)cnn3c2)cc1
InChIKey: PEXKNSGOEOREKM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ZAK
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 304.15, ALogP 3.17, HBA 4, HBD 0, PSA 39.42, QED 0.73
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(C)(C)O)n(-c5ccccc5)c4=O)nc3)ccnc2c1
InChIKey: GLBZSOQDAOLMGC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 539.59, ALogP 4.71, HBA 9, HBD 2, PSA 120.5, QED 0.29
Compound (SMILES): COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2
InChIKey: ACRHBAYQBXXRTO-OAQYLSRUSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 468.59, ALogP 3.31, HBA 6, HBD 0, PSA 60.47, QED 0.53
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c(C)c1C(=O)N1CCC[C@@H]1CN1CCCC1
InChIKey: OYONTEXKYJZFHA-SSHUPFPWSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Binding constant for KIT(V559D,V654A) kinase domain
Measurement: Kd = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 641.62, ALogP 6.11, HBA 5, HBD 2, PSA 102.58, QED 0.3
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(N)nc2N(C)C1=O
InChIKey: ZWVLMQTXUWMUII-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl E255V mutant
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 456.43, ALogP 4.21, HBA 5, HBD 2, PSA 104.45, QED 0.61
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: QQWUGDVOUVUTOY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Binding constant for p38-gamma kinase domain
Measurement: Kd = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 614.22, ALogP 5.02, HBA 10, HBD 2, PSA 102.93, QED 0.34
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3ccc4nccnc4c3N)cc2)c1
InChIKey: FJZXDUKUMALHNP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3A
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 369.43, ALogP 4.83, HBA 4, HBD 3, PSA 92.93, QED 0.45
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cnc4c(-c5cnn(C)c5)cnn4c3N)cc2)c1
InChIKey: ZGDSBEUMPIMXBM-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 438.5, ALogP 4.33, HBA 7, HBD 3, PSA 115.16, QED 0.39
Compound (SMILES): COc1ccc(-c2cnc3c(Br)cnn3c2)cc1
InChIKey: PEXKNSGOEOREKM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KDR
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 304.15, ALogP 3.17, HBA 4, HBD 0, PSA 39.42, QED 0.73
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(C)(C)O)n(-c5ccccc5)c4=O)nc3)ccnc2c1
InChIKey: GLBZSOQDAOLMGC-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 539.59, ALogP 4.71, HBA 9, HBD 2, PSA 120.5, QED 0.29
Compound (SMILES): COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2
InChIKey: ACRHBAYQBXXRTO-OAQYLSRUSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 468.59, ALogP 3.31, HBA 6, HBD 0, PSA 60.47, QED 0.53
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c(C)c1C(=O)N1CCC[C@@H]1CN1CCCC1
InChIKey: OYONTEXKYJZFHA-SSHUPFPWSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding constant for MET kinase domain
Measurement: Kd = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 641.62, ALogP 6.11, HBA 5, HBD 2, PSA 102.58, QED 0.3
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(N)nc2N(C)C1=O
InChIKey: ZWVLMQTXUWMUII-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl M351T mutant
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 456.43, ALogP 4.21, HBA 5, HBD 2, PSA 104.45, QED 0.61
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: QQWUGDVOUVUTOY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Binding constant for MERTK kinase domain
Measurement: Kd = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 614.22, ALogP 5.02, HBA 10, HBD 2, PSA 102.93, QED 0.34
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3ccc4nccnc4c3N)cc2)c1
InChIKey: FJZXDUKUMALHNP-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK12
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 369.43, ALogP 4.83, HBA 4, HBD 3, PSA 92.93, QED 0.45
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cnc4c(-c5cnn(C)c5)cnn4c3N)cc2)c1
InChIKey: ZGDSBEUMPIMXBM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SYK
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 438.5, ALogP 4.33, HBA 7, HBD 3, PSA 115.16, QED 0.39
Compound (SMILES): COc1ccc(-c2cnc3c(Br)cnn3c2)cc1
InChIKey: PEXKNSGOEOREKM-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit PRKX (SINGLE PROTEIN), Homo sapiens
UniProt: P51817
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKX
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 304.15, ALogP 3.17, HBA 4, HBD 0, PSA 39.42, QED 0.73
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(C)(C)O)n(-c5ccccc5)c4=O)nc3)ccnc2c1
InChIKey: GLBZSOQDAOLMGC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 539.59, ALogP 4.71, HBA 9, HBD 2, PSA 120.5, QED 0.29
Compound (SMILES): COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2
InChIKey: ACRHBAYQBXXRTO-OAQYLSRUSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human CHRM1 in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 468.59, ALogP 3.31, HBA 6, HBD 0, PSA 60.47, QED 0.53
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c(C)c1C(=O)N1CCC[C@@H]1CN1CCCC1
InChIKey: OYONTEXKYJZFHA-SSHUPFPWSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding constant for MET(M1250T) kinase domain
Measurement: Kd = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 641.62, ALogP 6.11, HBA 5, HBD 2, PSA 102.58, QED 0.3
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(N)nc2N(C)C1=O
InChIKey: ZWVLMQTXUWMUII-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 456.43, ALogP 4.21, HBA 5, HBD 2, PSA 104.45, QED 0.61
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: QQWUGDVOUVUTOY-UHFFFAOYSA-N
Target: SRSF protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78362
Assay: Binding constant for SRPK2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 614.22, ALogP 5.02, HBA 10, HBD 2, PSA 102.93, QED 0.34
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3ccc4nccnc4c3N)cc2)c1
InChIKey: FJZXDUKUMALHNP-UHFFFAOYSA-N
Target: Death-associated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43293
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DAPK3
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 369.43, ALogP 4.83, HBA 4, HBD 3, PSA 92.93, QED 0.45
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cnc4c(-c5cnn(C)c5)cnn4c3N)cc2)c1
InChIKey: ZGDSBEUMPIMXBM-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IKBKB
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 438.5, ALogP 4.33, HBA 7, HBD 3, PSA 115.16, QED 0.39
Compound (SMILES): COc1ccc(-c2cnc3c(Br)cnn3c2)cc1
InChIKey: PEXKNSGOEOREKM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK6
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 304.15, ALogP 3.17, HBA 4, HBD 0, PSA 39.42, QED 0.73
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(C)(C)O)n(-c5ccccc5)c4=O)nc3)ccnc2c1
InChIKey: GLBZSOQDAOLMGC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 539.59, ALogP 4.71, HBA 9, HBD 2, PSA 120.5, QED 0.29
Compound (SMILES): COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2
InChIKey: ACRHBAYQBXXRTO-OAQYLSRUSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity human CHRM1 in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 468.59, ALogP 3.31, HBA 6, HBD 0, PSA 60.47, QED 0.53
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c(C)c1C(=O)N1CCC[C@@H]1CN1CCCC1
InChIKey: OYONTEXKYJZFHA-SSHUPFPWSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding constant for MET(Y1235D) kinase domain
Measurement: Kd = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 641.62, ALogP 6.11, HBA 5, HBD 2, PSA 102.58, QED 0.3
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(N)nc2N(C)C1=O
InChIKey: ZWVLMQTXUWMUII-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12851
Assay: Inhibition of GCK (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 456.43, ALogP 4.21, HBA 5, HBD 2, PSA 104.45, QED 0.61
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: QQWUGDVOUVUTOY-UHFFFAOYSA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Binding constant for AURKC kinase domain
Measurement: Kd = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 614.22, ALogP 5.02, HBA 10, HBD 2, PSA 102.93, QED 0.34
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3ccc4nccnc4c3N)cc2)c1
InChIKey: FJZXDUKUMALHNP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK9
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 369.43, ALogP 4.83, HBA 4, HBD 3, PSA 92.93, QED 0.45
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cnc4c(-c5cnn(C)c5)cnn4c3N)cc2)c1
InChIKey: ZGDSBEUMPIMXBM-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 438.5, ALogP 4.33, HBA 7, HBD 3, PSA 115.16, QED 0.39
Compound (SMILES): COc1ccc(-c2cnc3c(Br)cnn3c2)cc1
InChIKey: PEXKNSGOEOREKM-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA5
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 304.15, ALogP 3.17, HBA 4, HBD 0, PSA 39.42, QED 0.73
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(C)(C)O)n(-c5ccccc5)c4=O)nc3)ccnc2c1
InChIKey: GLBZSOQDAOLMGC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 539.59, ALogP 4.71, HBA 9, HBD 2, PSA 120.5, QED 0.29
Compound (SMILES): COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2
InChIKey: ACRHBAYQBXXRTO-OAQYLSRUSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 468.59, ALogP 3.31, HBA 6, HBD 0, PSA 60.47, QED 0.53
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c(C)c1C(=O)N1CCC[C@@H]1CN1CCCC1
InChIKey: OYONTEXKYJZFHA-SSHUPFPWSA-N
Target: Phosphorylase b kinase gamma catalytic chain, liver/testis isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P15735
Assay: Binding constant for PHKG2 kinase domain
Measurement: Kd = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 641.62, ALogP 6.11, HBA 5, HBD 2, PSA 102.58, QED 0.3
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: QQWUGDVOUVUTOY-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Binding constant for CAMK2D kinase domain
Measurement: Kd = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 614.22, ALogP 5.02, HBA 10, HBD 2, PSA 102.93, QED 0.34
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3ccc4nccnc4c3N)cc2)c1
InChIKey: FJZXDUKUMALHNP-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TYK2
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 369.43, ALogP 4.83, HBA 4, HBD 3, PSA 92.93, QED 0.45
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cnc4c(-c5cnn(C)c5)cnn4c3N)cc2)c1
InChIKey: ZGDSBEUMPIMXBM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK4
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 438.5, ALogP 4.33, HBA 7, HBD 3, PSA 115.16, QED 0.39
Compound (SMILES): COc1ccc(-c2cnc3c(Br)cnn3c2)cc1
InChIKey: PEXKNSGOEOREKM-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CHUK
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 304.15, ALogP 3.17, HBA 4, HBD 0, PSA 39.42, QED 0.73
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(C)(C)O)n(-c5ccccc5)c4=O)nc3)ccnc2c1
InChIKey: GLBZSOQDAOLMGC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 539.59, ALogP 4.71, HBA 9, HBD 2, PSA 120.5, QED 0.29
Compound (SMILES): COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2
InChIKey: ACRHBAYQBXXRTO-OAQYLSRUSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 468.59, ALogP 3.31, HBA 6, HBD 0, PSA 60.47, QED 0.53
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c(C)c1C(=O)N1CCC[C@@H]1CN1CCCC1
InChIKey: OYONTEXKYJZFHA-SSHUPFPWSA-N
Target: Serine/threonine-protein kinase STK11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15831
Assay: Binding constant for LKB1 kinase domain
Measurement: Kd = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 641.62, ALogP 6.11, HBA 5, HBD 2, PSA 102.58, QED 0.3
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: QQWUGDVOUVUTOY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Binding constant for TLK2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 614.22, ALogP 5.02, HBA 10, HBD 2, PSA 102.93, QED 0.34
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3ccc4nccnc4c3N)cc2)c1
InChIKey: FJZXDUKUMALHNP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT3
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 369.43, ALogP 4.83, HBA 4, HBD 3, PSA 92.93, QED 0.45
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cnc4c(-c5cnn(C)c5)cnn4c3N)cc2)c1
InChIKey: ZGDSBEUMPIMXBM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TYRO3
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 438.5, ALogP 4.33, HBA 7, HBD 3, PSA 115.16, QED 0.39
Compound (SMILES): COc1ccc(-c2cnc3c(Br)cnn3c2)cc1
InChIKey: PEXKNSGOEOREKM-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IRAK4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 304.15, ALogP 3.17, HBA 4, HBD 0, PSA 39.42, QED 0.73
Compound (SMILES): COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(C)(C)O)n(-c5ccccc5)c4=O)nc3)ccnc2c1
InChIKey: GLBZSOQDAOLMGC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFRK
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 539.59, ALogP 4.71, HBA 9, HBD 2, PSA 120.5, QED 0.29
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c(C)c1C(=O)N1CCC[C@@H]1CN1CCCC1
InChIKey: OYONTEXKYJZFHA-SSHUPFPWSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Binding constant for TIE2 kinase domain
Measurement: Kd = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 641.62, ALogP 6.11, HBA 5, HBD 2, PSA 102.58, QED 0.3
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: QQWUGDVOUVUTOY-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Binding constant for AURKB kinase domain
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 614.22, ALogP 5.02, HBA 10, HBD 2, PSA 102.93, QED 0.34
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3ccc4nccnc4c3N)cc2)c1
InChIKey: FJZXDUKUMALHNP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ABL1
Measurement: Ki > 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 369.43, ALogP 4.83, HBA 4, HBD 3, PSA 92.93, QED 0.45
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cnc4c(-c5cnn(C)c5)cnn4c3N)cc2)c1
InChIKey: ZGDSBEUMPIMXBM-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSF1R
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 438.5, ALogP 4.33, HBA 7, HBD 3, PSA 115.16, QED 0.39