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Compound Detail

CHEMBL4543618

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CC(C)Oc1cncnc1-c1ccc2nc(Nc3cc([C@@H](C)N4CCN(C(=O)CC(F)(F)F)CC4)ccn3)[nH]c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4543618
Phase Preclinical
Structure Type MOL
InChI Key CLYZLUAUBTXCPL-GOSISDBHSA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

568.6
MW (Da)
5.10
ALogP
8
HBA
2
HBD
112.2
PSA (Ų)
0.30
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H31F3N8O2
MW 568.60
Aromatic Rings 4
Heavy Atoms 41
NP-Likeness -1.34

Activity Summary

IC50 9 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 9.0 9.0 1.0 1
Serine/threonine-protein kinase TBK1
CHEMBL5408
 IC50 8.7 8.0 2.0 2
Ribosomal protein S6 kinase alpha-6
CHEMBL4924
 IC50 8.15 8.15 7.0 1
IKK epsilon/TBK1
CHEMBL3038486
 IC50 6.92 6.92 119.0 1
Serine/threonine-protein kinase ULK1
CHEMBL6006
 IC50 6.58 6.58 263.0 1
CDK9/cyclin T1
CHEMBL2111389
 IC50 6.08 6.08 824.0 1
SK-MEL-2
CHEMBL614917
 IC50 5.4 5.4 3970.0 1
ACHN
CHEMBL614519
 IC50 5.1 5.1 7960.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Receptor-type tyrosine-protein kinase FLT3 IC50 = 1.0 nM 9.0 Inhibition of recombinant human N-terminal GST-tagged FLT3 (564 to end residues)... 31859507
Serine/threonine-protein kinase TBK1 IC50 = 2.0 nM 8.7 Inhibition of recombinant full length human N-terminal His-tagged TBK1 using bio... 31859507
Ribosomal protein S6 kinase alpha-6 IC50 = 7.0 nM 8.15 Inhibition of recombinant full length human His6-tagged RSK4 expressed in baculo... 31859507
Serine/threonine-protein kinase TBK1 IC50 = 50.0 nM 7.3 Inhibition of recombinant full length human N-terminal His-tagged TBK1 using bio... 31859507
IKK epsilon/TBK1 IC50 = 119.0 nM 6.92 Inhibition of IKKepsilon/TBK1 in human MDB-MB-231 cells transduced with lentivir... 31859507
Serine/threonine-protein kinase ULK1 IC50 = 263.0 nM 6.58 Inhibition of wild-type human partial length ULK1 (M1 to T309 residues) expresse... 31859507
CDK9/cyclin T1 IC50 = 824.0 nM 6.08 Inhibition of recombinant full length human His-tagged CDK9/CyclinT1 expressed i... 31859507
SK-MEL-2 IC50 = 3970.0 nM 5.4 Antiproliferative activity against human SK-MEL-2 cells harboring NRAS/TP53 muta... 31859507
ACHN IC50 = 7960.0 nM 5.1 Antiproliferative activity against human ACHN cells harboring CDKN2A mutation as... 31859507

Literature References

PubMed DOI Target Context # Activities
31859507 10.1021/acs.jmedchem.9b01460 Serine/threonine-protein kinase TBK1 2
31859507 10.1021/acs.jmedchem.9b01460 Inhibitor of nuclear factor kappa-B kinase subunit epsilon 1
31859507 10.1021/acs.jmedchem.9b01460 IKK epsilon/TBK1 1
31859507 10.1021/acs.jmedchem.9b01460 SK-MEL-2 1
31859507 10.1021/acs.jmedchem.9b01460 ACHN 1
31859507 10.1021/acs.jmedchem.9b01460 CDK9/cyclin T1 1
31859507 10.1021/acs.jmedchem.9b01460 Receptor-type tyrosine-protein kinase FLT3 1
31859507 10.1021/acs.jmedchem.9b01460 Ribosomal protein S6 kinase alpha-6 1
31859507 10.1021/acs.jmedchem.9b01460 Serine/threonine-protein kinase 17A 1
31859507 10.1021/acs.jmedchem.9b01460 Serine/threonine-protein kinase ULK1 1

Data from ChEMBL 36 via Core Engine