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Compound Detail

CHEMBL4277900

CROZBACICLIB
🧪 Phase II
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🧪 Phase II
CC1=Nc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)cn4)ncc3F)cc2C12CCCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4277900
Name CROZBACICLIB
Phase Phase II
Structure Type MOL
InChI Key AEFFENQISAXIKE-UHFFFAOYSA-N

Known Names

Crozbaciclib
11
Targets
22
Activities
1
Assay Types
30
PK Parameters
20
Publications
1
Known Names
1
Indications

Molecular Properties

488.6
MW (Da)
6.29
ALogP
6
HBA
1
HBD
66.3
PSA (Ų)
0.47
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral
USAN Stem -ciclib

Extended Properties

Molecular Formula C28H30F2N6
MW 488.59
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.64

Indications

Neoplasms

Activity Summary

IC50 22 meas. best 9.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK6/cyclin D3
CHEMBL2111448
 IC50 9.14 9.112 0.7 5
Cyclin-dependent kinase 4/G1/S-specific cyclin-E1
CHEMBL3885554
 IC50 8.58 8.58 2.6 1
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 8.52 8.52 3.0 1
Cyclin-dependent kinase 1/ G1/S-specific cyclin-D3
CHEMBL4296065
 IC50 8.27 8.27 5.4 3
U-87 MG
CHEMBL614247
 IC50 7.82 7.82 15.3 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
 IC50 7.42 7.42 38.3 2
Mitogen-activated protein kinase kinase kinase 14
CHEMBL5888
 IC50 7.35 7.35 45.0 1
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 6.81 6.81 154.0 1
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 5.63 5.63 2321.0 2
CDK1/Cyclin A
CHEMBL3038467
 IC50 5.57 5.57 2707.0 1
CDK2/Cyclin-E2
CHEMBL4523633
 IC50 5.57 5.57 2707.0 4

Pharmacokinetic Data

Parameter Value Units Species
AUC 886.0 ng.hr.mL-1 Rattus norvegicus
AUC 1531.0 ng.hr.mL-1 Rattus norvegicus
AUC 959.0 ng.hr.mL-1 Rattus norvegicus
AUC 1576.0 ng.hr.mL-1 Rattus norvegicus
AUC 1137.0 ng.hr.mL-1 Mus musculus
AUC 2134.0 ng.hr.mL-1 Mus musculus
AUC 1327.0 ng.hr.mL-1 Mus musculus
AUC 2504.0 ng.hr.mL-1 Mus musculus
AUC 9064.0 ng.hr.mL-1 Mus musculus
AUC 9109.0 ng.hr.mL-1 Mus musculus
AUC 37178.0 ng.hr/g Mus musculus
AUC 37438.0 ng.hr/g Mus musculus
CL 34.9 mL.min-1.kg-1 Rattus norvegicus
CL 25.2 mL.min-1.kg-1 Mus musculus
Cmax 274.26 nM Rattus norvegicus
Cmax 274.26 nM Mus musculus
Cmax 1674.21 nM Mus musculus
Cmax 2582.0 ng/g Mus musculus
F 66.0 % Rattus norvegicus
F 75.0 % Mus musculus
Fu 0.007 - Mus musculus
Fu 0.0004 - Mus musculus
T1/2 7.1 hr Rattus norvegicus
T1/2 8.5 hr Rattus norvegicus
T1/2 9.1 hr Mus musculus
T1/2 8.38 hr Mus musculus
T1/2 6.03 hr Mus musculus
T1/2 6.38 hr Mus musculus
Tmax 2.0 hr Mus musculus
Tmax 2.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK6/cyclin D3 IC50 = 0.73 nM 9.14 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
CDK6/cyclin D3 IC50 = 0.73 nM 9.14 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
CDK6/cyclin D3 IC50 = 0.73 nM 9.14 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
CDK6/cyclin D3 IC50 = 0.73 nM 9.14 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
CDK6/cyclin D3 IC50 = 1.0 nM 9.0 Inhibition of CDK6/Cyclin-D3 (unknown origin) using histoneH1 as substrate after... 29247857
Cyclin-dependent kinase 4/G1/S-specific cyclin-E1 IC50 = 2.62 nM 8.58 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
Cyclin-dependent kinase 4/cyclin D1 IC50 = 3.0 nM 8.52 Inhibition of CDK4/Cyclin-D1 (unknown origin) using histone-H1 as substrate afte... 29247857
Cyclin-dependent kinase 1/ G1/S-specific cyclin-D3 IC50 = 5.36 nM 8.27 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
Cyclin-dependent kinase 1/ G1/S-specific cyclin-D3 IC50 = 5.36 nM 8.27 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
Cyclin-dependent kinase 1/ G1/S-specific cyclin-D3 IC50 = 5.36 nM 8.27 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
U-87 MG IC50 = 15.3 nM 7.82 Antiproliferative activity against human U87MG cells after 72 hrs by DAPI staini... 29247857
Serine/threonine-protein kinase pim-1 IC50 = 38.3 nM 7.42 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
Serine/threonine-protein kinase pim-1 IC50 = 38.3 nM 7.42 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
Mitogen-activated protein kinase kinase kinase 14 IC50 = 45.0 nM 7.35 Inhibition of recombinant human GST-tagged NIK expressed in baculovirus expressi... 29247857
Tyrosine-protein kinase JAK3 IC50 = 154.0 nM 6.81 Inhibition of recombinant human GST-tagged JAK3 cytoplasmic domain (781 to 1124 ... 29247857
Cyclin-dependent kinase 2/cyclin E1 IC50 = 2321.0 nM 5.63 Inhibition of CDK2/Cyclin-E1 (unknown origin) using histone-H1 as substrate afte... 29247857
Cyclin-dependent kinase 2/cyclin E1 IC50 = 2321.0 nM 5.63 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
CDK1/Cyclin A IC50 = 2707.0 nM 5.57 Inhibition of CDK1/Cyclin-A2 (unknown origin) using histone-H1 as substrate afte... 29247857
CDK2/Cyclin-E2 IC50 = 2707.0 nM 5.57 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
CDK2/Cyclin-E2 IC50 = 2707.0 nM 5.57 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -

Literature References

PubMed DOI Target Context # Activities
29247857 10.1016/j.ejmech.2017.12.003 ADMET 60
29247857 10.1016/j.ejmech.2017.12.003 Mus musculus 14
29247857 10.1016/j.ejmech.2017.12.003 U-87 MG 13
29247857 10.1016/j.ejmech.2017.12.003 Rattus norvegicus 10
29247857 10.1016/j.ejmech.2017.12.003 Unchecked 6
29247857 10.1016/j.ejmech.2017.12.003 Epidermal growth factor receptor 6
29247857 10.1016/j.ejmech.2017.12.003 ALK tyrosine kinase receptor 6
29247857 10.1016/j.ejmech.2017.12.003 Proto-oncogene tyrosine-protein kinase receptor Ret 4
29247857 10.1016/j.ejmech.2017.12.003 Cyclin-dependent kinase 4/cyclin D1 3
29247857 10.1016/j.ejmech.2017.12.003 CDK6/cyclin D3 3
29247857 10.1016/j.ejmech.2017.12.003 Tyrosine-protein kinase JAK3 3
29247857 10.1016/j.ejmech.2017.12.003 Mitogen-activated protein kinase kinase kinase 14 3
29247857 10.1016/j.ejmech.2017.12.003 Serine/threonine-protein kinase Chk1 2
29247857 10.1016/j.ejmech.2017.12.003 Serine/threonine-protein kinase Chk2 2
29247857 10.1016/j.ejmech.2017.12.003 Cytoplasmic tyrosine-protein kinase BMX 2
29247857 10.1016/j.ejmech.2017.12.003 Aurora kinase B 2
29247857 10.1016/j.ejmech.2017.12.003 Aurora kinase A 2
29247857 10.1016/j.ejmech.2017.12.003 Calcium/calmodulin-dependent protein kinase type II subunit beta 2
29247857 10.1016/j.ejmech.2017.12.003 RAC-gamma serine/threonine-protein kinase 2
29247857 10.1016/j.ejmech.2017.12.003 RAC-beta serine/threonine-protein kinase 2

Data from ChEMBL 36 via Core Engine