Compound Detail
CHEMBL258844
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O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3nc4cc5[nH]cnc5cc4nc3-c3ccccc3)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL258844 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BIWGYFZAEWGBAL-UHFFFAOYSA-N |
513
Targets
696
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
551.6
MW (Da)
6.32
ALogP
6
HBA
2
HBD
95.5
PSA (Ų)
0.26
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 696 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAC-beta serine/threonine-protein kinase CHEMBL2431 | IC50 | 8.0 | 6.6413 | 10.0 | 8 |
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | IC50 | 7.24 | 7.1 | 58.0 | 9 |
| HGC-27 CHEMBL1075463 | IC50 | 6.82 | 6.82 | 150.3 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.68 | 6.68 | 210.0 | 1 |
| MDA-MB-361 CHEMBL614129 | IC50 | 6.31 | 6.31 | 489.9 | 1 |
| T47D CHEMBL614361 | IC50 | 6.29 | 6.29 | 516.2 | 1 |
| NCI-H1563 CHEMBL1075514 | IC50 | 6.27 | 6.27 | 542.5 | 1 |
| EFM-19 CHEMBL1075439 | IC50 | 6.25 | 6.25 | 564.1 | 1 |
| NH-12 CHEMBL2366263 | IC50 | 6.22 | 6.22 | 608.6 | 1 |
| IGROV-1 CHEMBL613984 | IC50 | 6.14 | 6.14 | 723.3 | 1 |
| 23132-87 CHEMBL1075382 | IC50 | 6.12 | 6.12 | 759.4 | 1 |
| HCC70 CHEMBL1075461 | IC50 | 6.12 | 6.12 | 750.8 | 1 |
| NCI-H2342 CHEMBL1075537 | IC50 | 6.03 | 6.03 | 937.8 | 1 |
| DSH1 CHEMBL2366079 | IC50 | 6.01 | 6.01 | 987.2 | 1 |
| YKG-1 CHEMBL1075612 | IC50 | 5.99 | 5.99 | 1018.1 | 1 |
| NCI-H1755 CHEMBL1075524 | IC50 | 5.98 | 5.98 | 1055.3 | 1 |
| A498 CHEMBL614516 | IC50 | 5.97 | 5.97 | 1081.3 | 1 |
| 786-0 CHEMBL613102 | IC50 | 5.96 | 5.96 | 1104.8 | 1 |
| NCI-H520 CHEMBL614099 | IC50 | 5.95 | 5.95 | 1133.0 | 1 |
| AU565 CHEMBL1075393 | IC50 | 5.91 | 5.91 | 1239.2 | 1 |
| LS-411N CHEMBL2366189 | IC50 | 5.9 | 5.9 | 1246.5 | 1 |
| ES7 CHEMBL2366297 | IC50 | 5.87 | 5.87 | 1345.1 | 1 |
| SK-UT-1 CHEMBL2366316 | IC50 | 5.87 | 5.87 | 1349.5 | 1 |
| MFE-296 CHEMBL1075503 | IC50 | 5.86 | 5.86 | 1375.2 | 1 |
| SW1710 CHEMBL1075590 | IC50 | 5.86 | 5.86 | 1388.9 | 1 |
| NOS-1 CHEMBL2366141 | IC50 | 5.86 | 5.86 | 1369.5 | 1 |
| Kasumi 1 CHEMBL613988 | IC50 | 5.85 | 5.85 | 1409.2 | 1 |
| HuO9 CHEMBL1075476 | IC50 | 5.81 | 5.81 | 1553.1 | 1 |
| AN3-CA CHEMBL1075392 | IC50 | 5.78 | 5.78 | 1656.1 | 1 |
| COR-L279 CHEMBL2366352 | IC50 | 5.78 | 5.78 | 1680.6 | 1 |
| MDA-MB-415 CHEMBL1075498 | IC50 | 5.76 | 5.76 | 1734.5 | 1 |
| KU812 cell line CHEMBL613997 | IC50 | 5.76 | 5.76 | 1726.4 | 1 |
| G-402 CHEMBL1075446 | IC50 | 5.75 | 5.75 | 1777.4 | 1 |
| LXF-289 cell line CHEMBL614107 | IC50 | 5.75 | 5.75 | 1760.7 | 1 |
| KE-37 CHEMBL2366287 | IC50 | 5.74 | 5.74 | 1838.4 | 1 |
| A4-Fuk CHEMBL2366356 | IC50 | 5.73 | 5.73 | 1858.3 | 1 |
| OVCAR-3 CHEMBL614213 | IC50 | 5.73 | 5.73 | 1844.2 | 1 |
| OE33 CHEMBL1075556 | IC50 | 5.72 | 5.72 | 1889.3 | 1 |
| NCI-H2030 CHEMBL1075530 | IC50 | 5.71 | 5.71 | 1944.8 | 1 |
| SNU-C1 CHEMBL2366304 | IC50 | 5.7 | 5.7 | 2009.5 | 1 |
| COLO 205 CHEMBL614561 | IC50 | 5.7 | 5.7 | 1997.1 | 1 |
| MC-IXC CHEMBL1075495 | IC50 | 5.69 | 5.69 | 2056.7 | 1 |
| SK-MES-1 CHEMBL614923 | IC50 | 5.68 | 5.68 | 2101.0 | 1 |
| RAC-gamma serine/threonine-protein kinase CHEMBL4816 | IC50 | 5.67 | 5.6633 | 2119.0 | 3 |
| NALM-6 CHEMBL614187 | IC50 | 5.67 | 5.67 | 2147.1 | 1 |
| KYSE-510 CHEMBL613868 | IC50 | 5.66 | 5.66 | 2211.0 | 1 |
| BXPC-3 CHEMBL614530 | IC50 | 5.65 | 5.65 | 2224.4 | 1 |
| LCLC-97TM1 CHEMBL1075489 | IC50 | 5.64 | 5.64 | 2296.4 | 1 |
| NCI-H2228 CHEMBL1075536 | IC50 | 5.64 | 5.64 | 2286.0 | 1 |
| KURAMOCHI CHEMBL2366119 | IC50 | 5.64 | 5.64 | 2307.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18691894 | 10.1016/j.bmc.2008.07.076 | MDA-MB-231 | 7 |
| 17603540 | 10.1038/nchembio.2007.10 | RAC-alpha serine/threonine-protein kinase | 5 |
| 18691894 | 10.1016/j.bmc.2008.07.076 | MDA-MB-468 | 5 |
| 18691894 | 10.1016/j.bmc.2008.07.076 | ADMET | 5 |
| 18691894 | 10.1016/j.bmc.2008.07.076 | MCF7 | 5 |
| 17850214 | 10.1042/bj20070797 | Unchecked | 4 |
| 23398362 | 10.1042/bj20121418 | Protein kinase C beta type | 4 |
| 23398362 | 10.1042/bj20121418 | cGMP-dependent protein kinase 1 | 4 |
| 23398362 | 10.1042/bj20121418 | Tyrosine-protein kinase HCK | 4 |
| 23398362 | 10.1042/bj20121418 | Serine/threonine-protein kinase mTOR | 4 |
| 23398362 | 10.1042/bj20121418 | Tyrosine-protein kinase Lck | 4 |
| 23398362 | 10.1042/bj20121418 | Insulin receptor | 4 |
| 23398362 | 10.1042/bj20121418 | Insulin-like growth factor 1 receptor | 4 |
| 23398362 | 10.1042/bj20121418 | Cyclin-dependent kinase 5/CDK5 activator 1 | 4 |
| 17850214 | 10.1042/bj20070797 | RAC-alpha serine/threonine-protein kinase | 4 |
| 29019677 | 10.1021/acs.jnatprod.7b00515 | HEK293 | 4 |
| 26945110 | 10.1016/j.ejmech.2016.02.047 | NON-PROTEIN TARGET | 3 |
| 18479914 | 10.1016/j.bmcl.2008.04.074 | RAC-alpha serine/threonine-protein kinase | 2 |
| 18479914 | 10.1016/j.bmcl.2008.04.074 | RAC-beta serine/threonine-protein kinase | 2 |
| 18054229 | 10.1016/j.bmcl.2007.11.015 | RAC-alpha serine/threonine-protein kinase | 2 |
Data from ChEMBL 36 via Core Engine