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Compound Detail

CHEMBL5187149

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CC(C)CCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CN)C(=O)N[C@@H](CC1CCCC1)C(=O)N[C@@H](C)c1nc2cccc(-c3ccccc3)c2[nH]1)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5187149
Phase Preclinical
Structure Type MOL
InChI Key UPVNFSLCKUJQAW-KICBXSSHSA-N
7
Targets
12
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

757.0
MW (Da)
4.48
ALogP
7
HBA
6
HBD
191.4
PSA (Ų)
0.12
QED
2
Ro5 Violations
17
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C42H60N8O5
MW 756.99
Aromatic Rings 3
Heavy Atoms 55
NP-Likeness -0.50

Activity Summary

IC50 10 meas. best 7.03
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 7.03 6.4317 94.0 6
Protein ENL
CHEMBL4295801
 Ki 6.95 6.95 112.0 1
MV4-11
CHEMBL613835
 IC50 6.85 6.85 140.0 1
KOPN-8
CHEMBL4296456
 IC50 6.72 6.72 190.0 1
RS4-11
CHEMBL2366159
 IC50 6.42 6.42 380.0 1
K562
CHEMBL385
 IC50 4.48 4.48 33000.0 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 = 94.0 nM 7.03 Anticancer activity against human MOLM-13 cells harbouring MLL-AF9 assessed as i... 35612819
Protein ENL Ki = 112.0 nM 6.95 Binding affinity to MBP-tagged human recombinant ENL (489 to 559 residues) incub... 35612819
MV4-11 IC50 = 140.0 nM 6.85 Anticancer activity against human MV4-11 cells assessed as inhibition of cell gr... 35612819
MOLM-13 IC50 = 150.0 nM 6.82 Anticancer activity against human MOLM-13 cells harbouring MLL-AF9 assessed as i... 35612819
KOPN-8 IC50 = 190.0 nM 6.72 Anticancer activity against human KOPN-8 cells harbouring MLL-ENL assessed as in... 35612819
MOLM-13 IC50 = 257.0 nM 6.59 Anticancer activity against human MOLM-13 cells harbouring MLL-AF9 assessed as i... 35612819
RS4-11 IC50 = 380.0 nM 6.42 Anticancer activity against human RS4-11 cells assessed as inhibition of cell gr... 35612819
MOLM-13 IC50 = 589.0 nM 6.23 Anticancer activity against human MOLM-13 cells harbouring MLL-AF9 assessed as i... 35612819
MOLM-13 IC50 = 932.0 nM 6.03 Anticancer activity against human MOLM-13 cells harbouring MLL-AF9 assessed as i... 35612819
MOLM-13 IC50 = 1292.0 nM 5.89 Anticancer activity against human MOLM-13 cells harbouring MLL-AF9 assessed as i... 35612819
K562 IC50 = 33000.0 nM 4.48 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 MOLM-13 6
35612819 10.1021/acs.jmedchem.2c00083 ADMET 2
35612819 10.1021/acs.jmedchem.2c00083 Protein AF-9 1
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