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Compound Detail

CHEMBL5199847

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Cc1ccc(N2CCN(C(=O)c3cnn4c(C)c(Cc5ccccc5Cl)c(C)nc34)CC2C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5199847
Phase Preclinical
Structure Type MOL
InChI Key QQHMTJZDXSOMNW-UHFFFAOYSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

488.0
MW (Da)
5.25
ALogP
5
HBA
0
HBD
53.7
PSA (Ų)
0.39
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H30ClN5O
MW 488.04
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -2.00

Activity Summary

IC50 6 meas. best 5.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.02 4.81 9600.0 2
RuvB-like 1
CHEMBL3259467
 IC50 4.96 4.96 11000.0 1
HCT-116
CHEMBL394
 IC50 4.68 4.68 21000.0 1
MDA-MB-231
CHEMBL400
 IC50 4.66 4.66 22000.0 1
A549
CHEMBL392
 IC50 4.58 4.58 26000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 9600.0 nM 5.02 Inhibition of full length recombinant His6 tagged human RUVBL1/2 expressed in Es... 35364523
RuvB-like 1 IC50 = 11000.0 nM 4.96 Inhibition of full length recombinant His6 tagged human RUVBL1 expressed in Esch... 35364523
HCT-116 IC50 = 21000.0 nM 4.68 Anti-proliferative activity against human HCT-116 assessed as cell growth inhibi... 35364523
MDA-MB-231 IC50 = 22000.0 nM 4.66 Anti-proliferative activity against human MDA-MB-231 assessed as cell growth inh... 35364523
Unchecked IC50 = 25000.0 nM 4.6 Anti-proliferative activity against human H1795 assessed as cell growth inhibiti... 35364523
A549 IC50 = 26000.0 nM 4.58 Anti-proliferative activity against human A549 assessed as cell growth inhibitio... 35364523

Literature References

PubMed DOI Target Context # Activities
35364523 10.1016/j.bmc.2022.116726 Unchecked 2
35364523 10.1016/j.bmc.2022.116726 RuvB-like 1 1
35364523 10.1016/j.bmc.2022.116726 RuvB-like 2 1
35364523 10.1016/j.bmc.2022.116726 A549 1
35364523 10.1016/j.bmc.2022.116726 HCT-116 1
35364523 10.1016/j.bmc.2022.116726 MDA-MB-231 1

Data from ChEMBL 36 via Core Engine