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Compound Detail

CHEMBL5198951

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CNC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CCC(C)C)C(C)C)C(=O)N[C@@H](CC1CCCC1)C(=O)N[C@@H](C)c1nc2cccc(-c3ccccc3)c2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5198951
Phase Preclinical
Structure Type MOL
InChI Key IUJXGKCRDZTFSX-BJPBVECGSA-N
7
Targets
12
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

771.0
MW (Da)
4.74
ALogP
7
HBA
6
HBD
177.4
PSA (Ų)
0.11
QED
2
Ro5 Violations
18
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C43H62N8O5
MW 771.02
Aromatic Rings 3
Heavy Atoms 56
NP-Likeness -0.39

Activity Summary

IC50 10 meas. best 7.36
Ki 2 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein AF-9
CHEMBL4295761
 Ki 8.05 8.05 9.0 1
MOLM-13
CHEMBL3706572
 IC50 7.36 6.6467 44.0 6
KOPN-8
CHEMBL4296456
 IC50 7.0 7.0 100.0 1
Protein ENL
CHEMBL4295801
 Ki 6.96 6.96 109.0 1
MV4-11
CHEMBL613835
 IC50 6.66 6.66 220.0 1
RS4-11
CHEMBL2366159
 IC50 6.62 6.62 240.0 1
K562
CHEMBL385
 IC50 4.23 4.23 59000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein AF-9 Ki = 9.0 nM 8.05 Binding affinity to MBP-tagged human recombinant AF9 (487 to 568 residues) incub... 35612819
MOLM-13 IC50 = 44.0 nM 7.36 Anticancer activity against human MOLM-13 cells harbouring MLL-AF9 assessed as i... 35612819
MOLM-13 IC50 = 70.0 nM 7.16 Anticancer activity against human MOLM-13 cells harbouring MLL-AF9 assessed as i... 35612819
KOPN-8 IC50 = 100.0 nM 7.0 Anticancer activity against human KOPN-8 cells harbouring MLL-ENL assessed as in... 35612819
Protein ENL Ki = 109.0 nM 6.96 Binding affinity to MBP-tagged human recombinant ENL (489 to 559 residues) incub... 35612819
MOLM-13 IC50 = 167.0 nM 6.78 Anticancer activity against human MOLM-13 cells harbouring MLL-AF9 assessed as i... 35612819
MV4-11 IC50 = 220.0 nM 6.66 Anticancer activity against human MV4-11 cells assessed as inhibition of cell gr... 35612819
RS4-11 IC50 = 240.0 nM 6.62 Anticancer activity against human RS4-11 cells assessed as inhibition of cell gr... 35612819
MOLM-13 IC50 = 382.0 nM 6.42 Anticancer activity against human MOLM-13 cells harbouring MLL-AF9 assessed as i... 35612819
MOLM-13 IC50 = 703.0 nM 6.15 Anticancer activity against human MOLM-13 cells harbouring MLL-AF9 assessed as i... 35612819
MOLM-13 IC50 = 972.0 nM 6.01 Anticancer activity against human MOLM-13 cells harbouring MLL-AF9 assessed as i... 35612819
K562 IC50 = 59000.0 nM 4.23 Anticancer activity against human K562 cells assessed as inhibition of cell grow... 35612819

Literature References

PubMed DOI Target Context # Activities
35612819 10.1021/acs.jmedchem.2c00083 Unchecked 48
35612819 10.1021/acs.jmedchem.2c00083 MOLM-13 10
35612819 10.1021/acs.jmedchem.2c00083 Protein AF-9 3
35612819 10.1021/acs.jmedchem.2c00083 ADMET 2
35612819 10.1021/acs.jmedchem.2c00083 Protein ENL 1
35612819 10.1021/acs.jmedchem.2c00083 KOPN-8 1
35612819 10.1021/acs.jmedchem.2c00083 RS4-11 1
35612819 10.1021/acs.jmedchem.2c00083 MV4-11 1
35612819 10.1021/acs.jmedchem.2c00083 K562 1

Data from ChEMBL 36 via Core Engine