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Compound Detail

CHEMBL5440963

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Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCc1ncco1)c1nnc(C)n1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5440963
Phase Preclinical
Structure Type MOL
InChI Key XCLRZZASCPTRLU-KRWDZBQOSA-N
6
Targets
9
Activities
1
Assay Types
2
PK Parameters
9
Publications
0
Known Names

Molecular Properties

481.0
MW (Da)
4.49
ALogP
8
HBA
1
HBD
98.2
PSA (Ų)
0.45
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21ClN6O2S
MW 480.98
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.31

Activity Summary

IC50 9 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 2
CHEMBL1293289
 IC50 10.0 9.025 0.1 2
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 9.52 8.76 0.3 2
HD-MB03
CHEMBL5441366
 IC50 9.0 9.0 1.0 1
MOLM-13
CHEMBL3706572
 IC50 8.7 8.7 2.0 1
MV4-11
CHEMBL613835
 IC50 7.75 7.75 18.0 1
D283 Med
CHEMBL614476
 IC50 7.75 7.75 18.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 100.0 hr Homo sapiens
T1/2 0.1 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 2 IC50 = 0.1 nM 10.0 Inhibition of BRD2 BD2 (unknown origin) by TR-FRET assay 36898329
Bromodomain-containing protein 4 IC50 = 0.3 nM 9.52 Inhibition of BRD4 BD2 (unknown origin) by TR-FRET assay 36898329
HD-MB03 IC50 = 1.0 nM 9.0 Antiproliferative activity against human HD-MB03 cells assessed as inhibition of... 36898329
MOLM-13 IC50 = 2.0 nM 8.7 Antiproliferative activity against human MOLM-13 cells assessed as inhibition of... 36898329
Bromodomain-containing protein 2 IC50 = 9.0 nM 8.05 Inhibition of BRD2 BD1 (unknown origin) by TR-FRET assay 36898329
Bromodomain-containing protein 4 IC50 = 10.0 nM 8.0 Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay 36898329
D283 Med IC50 = 18.0 nM 7.75 Antiproliferative activity against human D283 Med cells assessed as inhibition o... 36898329
MV4-11 IC50 = 18.0 nM 7.75 Antiproliferative activity against human MV4-11 cells assessed as inhibition of ... 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