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Compound Detail

CHEMBL5398000

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Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCc1c[nH]c3ccccc13)c1nnc(C)n1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5398000
Phase Preclinical
Structure Type MOL
InChI Key ALALEIOMSWRNDF-DEOSSOPVSA-N
7
Targets
9
Activities
1
Assay Types
2
PK Parameters
9
Publications
0
Known Names

Molecular Properties

543.1
MW (Da)
6.03
ALogP
6
HBA
2
HBD
88.0
PSA (Ų)
0.27
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H27ClN6OS
MW 543.10
Aromatic Rings 5
Heavy Atoms 38
NP-Likeness -1.06

Activity Summary

IC50 9 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 2
CHEMBL1293289
 IC50 7.3 6.95 50.0 2
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 7.22 6.675 60.0 2
Unchecked
CHEMBL612545
 IC50 6.76 6.76 172.0 1
MV4-11
CHEMBL613835
 IC50 6.74 6.74 182.0 1
HD-MB03
CHEMBL5441366
 IC50 6.59 6.59 254.0 1
MOLM-13
CHEMBL3706572
 IC50 6.5 6.5 318.0 1
D283 Med
CHEMBL614476
 IC50 6.13 6.13 749.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 100.0 hr Homo sapiens
T1/2 0.3 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 2 IC50 = 50.0 nM 7.3 Inhibition of BRD2 BD2 (unknown origin) by TR-FRET assay 36898329
Bromodomain-containing protein 4 IC50 = 60.0 nM 7.22 Inhibition of BRD4 BD2 (unknown origin) by TR-FRET assay 36898329
Unchecked IC50 = 172.0 nM 6.76 Antiproliferative activity against human NALM-16 cells assessed as inhibition of... 36898329
MV4-11 IC50 = 182.0 nM 6.74 Antiproliferative activity against human MV4-11 cells assessed as inhibition of ... 36898329
Bromodomain-containing protein 2 IC50 = 252.0 nM 6.6 Inhibition of BRD2 BD1 (unknown origin) by TR-FRET assay 36898329
HD-MB03 IC50 = 254.0 nM 6.59 Antiproliferative activity against human HD-MB03 cells assessed as inhibition of... 36898329
MOLM-13 IC50 = 318.0 nM 6.5 Antiproliferative activity against human MOLM-13 cells assessed as inhibition of... 36898329
Bromodomain-containing protein 4 IC50 = 740.0 nM 6.13 Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay 36898329
D283 Med IC50 = 749.0 nM 6.13 Antiproliferative activity against human D283 Med cells assessed as inhibition o... 36898329

Literature References

PubMed DOI Target Context # Activities
36898329 10.1016/j.ejmech.2023.115246 ADMET 7
36898329 10.1016/j.ejmech.2023.115246 Bromodomain-containing protein 4 2
36898329 10.1016/j.ejmech.2023.115246 Bromodomain-containing protein 2 2
36898329 10.1016/j.ejmech.2023.115246 HD-MB03 1
36898329 10.1016/j.ejmech.2023.115246 D283 Med 1
36898329 10.1016/j.ejmech.2023.115246 Unchecked 1
36898329 10.1016/j.ejmech.2023.115246 MOLM-13 1
36898329 10.1016/j.ejmech.2023.115246 MV4-11 1
36898329 10.1016/j.ejmech.2023.115246 No relevant target 1

Data from ChEMBL 36 via Core Engine