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Compound Detail

CHEMBL5574705

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CC(C)c1cnn2c3nc(nc12)N(CC1CCNCC1)CCCCCOc1ccccc1CN3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5574705
Phase Preclinical
Structure Type MOL
InChI Key NRKPJTBUHZKLGS-UHFFFAOYSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

463.6
MW (Da)
4.23
ALogP
8
HBA
2
HBD
79.6
PSA (Ų)
0.60
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H37N7O
MW 463.63
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.84

Activity Summary

Ki 6 meas. best 8.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 Ki 8.49 8.49 3.2 2
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 Ki 8.36 8.36 4.4 1
CDK9/cyclin T1
CHEMBL2111389
 Ki 7.58 7.58 26.0 1
CDK7/Cyclin H/MNAT1
CHEMBL3038473
 Ki 7.53 7.53 29.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2/cyclin E1 Ki = 3.2 nM 8.49 Inhibition of full length human CDK2 (1 to 298 residues)/N-terminal GST-tagged h... 38586950
Cyclin-dependent kinase 2/cyclin E1 Ki = 3.2 nM 8.49 Inhibition of full length N-terminal GST-tagged human CDK2 (1 to 298 residues)/c... 38583237
Cyclin-dependent kinase 5/CDK5 activator 1 Ki = 4.4 nM 8.36 Inhibition of human CDK5/p25NCK using histone H1 as substrate preincubated for 1... 38583237
CDK9/cyclin T1 Ki = 26.0 nM 7.58 Inhibition of full-length recombinant N-terminal GST-tagged human CDK9 (1 to 372... 38583237
CDK7/Cyclin H/MNAT1 Ki = 29.5 nM 7.53 Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins foll... 38586950
CDK7/Cyclin H/MNAT1 Ki = 29.3 nM 7.53 Inhibition of recombinant human His-tagged CDK7/cyclin H/MNAT1 expressed in bacu... 38583237

Literature References

PubMed DOI Target Context # Activities
38583237 10.1016/j.bmc.2024.117711 Cyclin-dependent kinase 5/CDK5 activator 1 3
38586950 10.1021/acs.jmedchem.3c01832 Cyclin-dependent kinase 2/cyclin E1 2
38586950 10.1021/acs.jmedchem.3c01832 CDK7/Cyclin H/MNAT1 2
38583237 10.1016/j.bmc.2024.117711 Cyclin-dependent kinase 2/cyclin E1 2
38583237 10.1016/j.bmc.2024.117711 CDK7/Cyclin H/MNAT1 2
38583237 10.1016/j.bmc.2024.117711 CDK9/cyclin T1 2
38583237 10.1016/j.bmc.2024.117711 CDK18/Cyclin Y 1
38583237 10.1016/j.bmc.2024.117711 Cyclin-Y/Cyclin-dependent kinase 16 1
38583237 10.1016/j.bmc.2024.117711 Cyclin-dependent kinase 13/Cyclin-K 1
38583237 10.1016/j.bmc.2024.117711 CDK6/cyclin D3 1
38583237 10.1016/j.bmc.2024.117711 CDK6/cyclin D1 1
38583237 10.1016/j.bmc.2024.117711 CDK4/Cyclin D3 1
38583237 10.1016/j.bmc.2024.117711 CDK3/Cyclin E 1
38583237 10.1016/j.bmc.2024.117711 CDK2/Cyclin A2 1
38583237 10.1016/j.bmc.2024.117711 CDK1/Cyclin E 1
38583237 10.1016/j.bmc.2024.117711 CDK12/Cyclin K 1
38583237 10.1016/j.bmc.2024.117711 Unchecked 1
38586950 10.1021/acs.jmedchem.3c01832 Cyclin-dependent kinase 5/CDK5 activator 1 1
38586950 10.1021/acs.jmedchem.3c01832 Unchecked 1

Data from ChEMBL 36 via Core Engine