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Compound Detail

CHEMBL4790597

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CN(C(=O)c1ccccc1)[C@@H]1C[C@@]2(C)O[C@@](C)(C1)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4790597
Phase Preclinical
Structure Type MOL
InChI Key QYLDXHOHZQGQOG-XJZBHSCCSA-N
21
Targets
29
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

554.6
MW (Da)
6.46
ALogP
5
HBA
1
HBD
68.5
PSA (Ų)
0.27
QED
2
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H30N4O3
MW 554.65
Aromatic Rings 6
Heavy Atoms 42
NP-Likeness 0.18

Activity Summary

IC50 29 meas. best 10.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MOLM-13
CHEMBL3706572
 IC50 10.85 10.85 0.0 1
MV4-11
CHEMBL613835
 IC50 10.68 9.18 0.0 2
Unchecked
CHEMBL612545
 IC50 10.52 9.568 0.0 5
KG-1
CHEMBL612264
 IC50 10.09 10.09 0.1 1
KG-1a
CHEMBL4296453
 IC50 10.0 10.0 0.1 1
HL-60
CHEMBL383
 IC50 9.97 9.97 0.1 1
NOMO-1
CHEMBL2366198
 IC50 9.94 9.94 0.1 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 9.82 9.48 0.1 2
OCI-AML-5
CHEMBL4523576
 IC50 9.8 9.8 0.2 1
ML-2
CHEMBL614356
 IC50 9.77 9.77 0.2 1
NB-4
CHEMBL614188
 IC50 9.76 9.76 0.2 1
OCI-AML2
CHEMBL2366220
 IC50 9.74 9.74 0.2 1
TF-1
CHEMBL612552
 IC50 9.54 9.54 0.3 1
L-363
CHEMBL2366267
 IC50 9.5 9.5 0.3 1
SKM-1
CHEMBL2366085
 IC50 9.47 9.47 0.3 1
OPM-2
CHEMBL2366353
 IC50 9.39 9.39 0.4 1
THP-1
CHEMBL614245
 IC50 9.37 9.37 0.4 1
U-266
CHEMBL2366315
 IC50 9.3 9.3 0.5 1
IM-9
CHEMBL614584
 IC50 9.23 9.23 0.6 1
KMOE-2
CHEMBL2366347
 IC50 9.0 9.0 1.0 1
RPMI-8226
CHEMBL614882
 IC50 9.0 9.0 1.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MOLM-13 IC50 = 0.014 nM 10.85 Cytotoxicity against human MOLM-13 cells assessed as reduction in cell viability... 32199135
MV4-11 IC50 = 0.021 nM 10.68 Cytotoxicity against human MV4-11 cells assessed as reduction in cell viability ... 32199135
Unchecked IC50 = 0.03 nM 10.52 Cytotoxicity against human MONO-MAC-1 cells assessed as reduction in cell viabil... 32199135
KG-1 IC50 = 0.081 nM 10.09 Cytotoxicity against human KG-1 cells assessed as reduction in cell viability af... 32199135
KG-1a IC50 = 0.099 nM 10.0 Cytotoxicity against human KG-1a cells assessed as reduction in cell viability a... 32199135
HL-60 IC50 = 0.106 nM 9.97 Cytotoxicity against human HL-60 cells assessed as reduction in cell viability a... 32199135
NOMO-1 IC50 = 0.116 nM 9.94 Cytotoxicity against human NOMO-1 cells assessed as reduction in cell viability ... 32199135
Receptor-type tyrosine-protein kinase FLT3 IC50 = 0.15 nM 9.82 Inhibition of human FLT3 D835Y mutant EAIYAAPFAKKK peptide as substrate in prese... 32199135
OCI-AML-5 IC50 = 0.159 nM 9.8 Cytotoxicity against human OCI-AML5 cells assessed as reduction in cell viabilit... 32199135
Unchecked IC50 = 0.166 nM 9.78 Cytotoxicity against human OCI-M1 cells assessed as reduction in cell viability ... 32199135
ML-2 IC50 = 0.169 nM 9.77 Cytotoxicity against human ML-2 cells assessed as reduction in cell viability af... 32199135
NB-4 IC50 = 0.173 nM 9.76 Cytotoxicity against human NB-4 cells assessed as reduction in cell viability af... 32199135
OCI-AML2 IC50 = 0.181 nM 9.74 Cytotoxicity against human OCI-AML2 cells assessed as reduction in cell viabilit... 32199135
TF-1 IC50 = 0.288 nM 9.54 Cytotoxicity against human TF-1 cells assessed as reduction in cell viability af... 32199135
L-363 IC50 = 0.316 nM 9.5 Cytotoxicity against human L-363 cells assessed as reduction in cell viability a... 32199135
SKM-1 IC50 = 0.335 nM 9.47 Cytotoxicity against human SKM-1 cells assessed as reduction in cell viability a... 32199135
Unchecked IC50 = 0.397 nM 9.4 Cytotoxicity against human MOLP-2 cells assessed as reduction in cell viability ... 32199135
OPM-2 IC50 = 0.408 nM 9.39 Cytotoxicity against human OPM-2 cells assessed as reduction in cell viability a... 32199135
THP-1 IC50 = 0.424 nM 9.37 Cytotoxicity against human THP-1 cells assessed as reduction in cell viability a... 32199135
U-266 IC50 = 0.495 nM 9.3 Cytotoxicity against human U-266 cells assessed as reduction in cell viability a... 32199135

Literature References

PubMed DOI Target Context # Activities
32199135 10.1016/j.ejmech.2020.112232 Unchecked 5
32199135 10.1016/j.ejmech.2020.112232 MV4-11 2
32199135 10.1016/j.ejmech.2020.112232 Receptor-type tyrosine-protein kinase FLT3 2
32199135 10.1016/j.ejmech.2020.112232 OCI-AML2 1
32199135 10.1016/j.ejmech.2020.112232 TF-1 1
32199135 10.1016/j.ejmech.2020.112232 NB-4 1
32199135 10.1016/j.ejmech.2020.112232 MONO-MAC-6 1
32199135 10.1016/j.ejmech.2020.112232 ML-2 1
32199135 10.1016/j.ejmech.2020.112232 KMOE-2 1
32199135 10.1016/j.ejmech.2020.112232 U-266 1
32199135 10.1016/j.ejmech.2020.112232 RPMI-8226 1
32199135 10.1016/j.ejmech.2020.112232 OPM-2 1
32199135 10.1016/j.ejmech.2020.112232 L-363 1
32199135 10.1016/j.ejmech.2020.112232 THP-1 1
32199135 10.1016/j.ejmech.2020.112232 NOMO-1 1
32199135 10.1016/j.ejmech.2020.112232 MOLM-13 1
32199135 10.1016/j.ejmech.2020.112232 KG-1a 1
32199135 10.1016/j.ejmech.2020.112232 KG-1 1
32199135 10.1016/j.ejmech.2020.112232 HL-60 1
32199135 10.1016/j.ejmech.2020.112232 EOL1 1

Data from ChEMBL 36 via Core Engine