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Compound Detail

CHEMBL1097999

E-6201
🧪 Phase II
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🧪 Phase II
CCNc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@@H](C)[C@H](C)OC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1097999
Name E-6201
Phase Phase II
Structure Type MOL
InChI Key MWUFVYLAWAXDHQ-HMNLTAHHSA-N

Known Names

E-6201 E6201 ER-806201
16
Targets
41
Activities
1
Assay Types
1
PK Parameters
15
Publications
3
Known Names
3
Indications
2
Mechanisms

Molecular Properties

389.4
MW (Da)
2.27
ALogP
7
HBA
4
HBD
116.1
PSA (Ų)
0.57
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Flags

Natural Product

Extended Properties

Molecular Formula C21H27NO6
MW 389.45
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness 1.85

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Dual specificity mitogen-activated protein kinase kinase 1 inhibitor INHIBITOR Dual specificity mitogen-activated protein kinase kinase 1 ✓ ✓
Mitogen-activated protein kinase kinase kinase 1 inhibitor INHIBITOR Mitogen-activated protein kinase kinase kinase 1 ✓ ✓

Indications

Psoriasis Psoriasis Neoplasms

Activity Summary

IC50 41 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MV4-11
CHEMBL613835
 IC50 8.7 8.7 2.0 1
BaF3
CHEMBL614524
 IC50 8.34 7.96 4.6 2
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 8.3 8.3 5.0 1
MOLM-13
CHEMBL3706572
 IC50 8.3 8.3 5.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.09 6.6543 8.2 23
Dual specificity mitogen-activated protein kinase kinase 1
CHEMBL3587
 IC50 7.89 7.595 13.0 2
PANC-1
CHEMBL614139
 IC50 7.79 7.79 16.2 1
THP-1
CHEMBL614245
 IC50 7.25 7.25 56.0 1
SUM149PT
CHEMBL4296497
 IC50 6.68 6.68 210.0 1
MDA-MB-231
CHEMBL400
 IC50 6.6 6.6 250.0 1
SUM-159-PT
CHEMBL4483269
 IC50 5.63 5.63 2360.0 1
HCC1806
CHEMBL1075457
 IC50 5.6 5.6 2500.0 1
HCC1937
CHEMBL1075458
 IC50 5.43 5.43 3730.0 1
Unchecked
CHEMBL612545
 IC50 5.34 4.96 4600.0 2
HCC70
CHEMBL1075461
 IC50 5.06 5.06 8790.0 1
BT-20
CHEMBL613870
 IC50 4.99 4.99 10140.0 1

Pharmacokinetic Data

Parameter Value Units Species
F 12.0 % Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MV4-11 IC50 = 2.0 nM 8.7 Antiproliferative activity against human MV4-11 cells harboring FLT3-ITD mutant ... 35849914
BaF3 IC50 = 4.6 nM 8.34 Antiproliferative activity against human BaF3 cells harboring D835G mutant asses... 35849914
MOLM-13 IC50 = 5.0 nM 8.3 Antiproliferative activity against human MOLM13 cells harboring FLT3-ITD mutant ... 35849914
Receptor-type tyrosine-protein kinase FLT3 IC50 = 5.0 nM 8.3 Inhibition of FLT3 (unknown origin) phosphorylation by [gamma-33P]-ATP assay 31207462
NON-PROTEIN TARGET IC50 = 8.2 nM 8.09 Antiproliferative activity against human MV4-11 cells expressing Flt-3 activatio... -
Dual specificity mitogen-activated protein kinase kinase 1 IC50 = 13.0 nM 7.89 Inhibition of MEK1 (unknown origin) using ERK2 as substrate after 40 mins by ELI... -
PANC-1 IC50 = 16.2 nM 7.79 Potentiation of SN-38 induced cytotoxicity against human PANC1 cells assessed as... -
NON-PROTEIN TARGET IC50 = 24.0 nM 7.62 Cytotoxicity against human SK-MEL-3 cells expressing B-RAF V600E mutant assessed... -
BaF3 IC50 = 26.0 nM 7.58 Antiproliferative activity against human BaF3 cells harboring D835Y mutant asses... 35849914
NON-PROTEIN TARGET IC50 = 43.0 nM 7.37 Cytotoxicity against human COLO205 cells expressing B-RAF V600E mutant assessed ... -
Dual specificity mitogen-activated protein kinase kinase 1 IC50 = 50.0 nM 7.3 Inhibition of MEK1 (unknown origin) phosphorylation by [gamma-33P]-ATP assay 31207462
NON-PROTEIN TARGET IC50 = 52.0 nM 7.28 Cytotoxicity against human DU4475 cells expressing B-RAF V600E mutant assessed a... -
THP-1 IC50 = 56.0 nM 7.25 Antiinflammatory activity in human THP1 cells assessed as inhibition of LPS-indu... 20399648
NON-PROTEIN TARGET IC50 = 60.0 nM 7.22 Antiproliferative activity against human HL60 cells after 96 hrs by MTT assay -
NON-PROTEIN TARGET IC50 = 66.0 nM 7.18 Cytotoxicity against human SK-MEL-24 cells expressing B-RAF V600E mutant assesse... -
NON-PROTEIN TARGET IC50 = 71.0 nM 7.15 Cytotoxicity against human MDA-MB-435 cells expressing B-RAF V600E mutant assess... -
NON-PROTEIN TARGET IC50 = 84.0 nM 7.08 Cytotoxicity against human HT-29 cells expressing B-RAF V600E mutant assessed as... -
NON-PROTEIN TARGET IC50 = 120.0 nM 6.92 Antiproliferative activity against human THP1 cells after 96 hrs by MTT assay -
NON-PROTEIN TARGET IC50 = 132.0 nM 6.88 Cytotoxicity against human LoVo cells expressing K-ras G13D mutant assessed as r... -
NON-PROTEIN TARGET IC50 = 135.0 nM 6.87 Cytotoxicity against human SK-MEL-2 cells expressing N-ras Q61R mutant assessed ... -

Literature References

PubMed DOI Target Context # Activities
20399648 10.1016/j.bmcl.2010.03.087 Mus musculus 4
31207462 10.1016/j.ejmech.2019.06.002 Unchecked 2
35849914 10.1016/j.bmc.2022.116922 BaF3 2
20399648 10.1016/j.bmcl.2010.03.087 THP-1 1
31207462 10.1016/j.ejmech.2019.06.002 Receptor-type tyrosine-protein kinase FLT3 1
31207462 10.1016/j.ejmech.2019.06.002 Dual specificity mitogen-activated protein kinase kinase 1 1
35849914 10.1016/j.bmc.2022.116922 MOLM-13 1
35849914 10.1016/j.bmc.2022.116922 MV4-11 1
33650861 10.1021/acs.jmedchem.0c01180 BT-20 1
33650861 10.1021/acs.jmedchem.0c01180 HCC70 1
33650861 10.1021/acs.jmedchem.0c01180 HCC1806 1
33650861 10.1021/acs.jmedchem.0c01180 HCC1937 1
33650861 10.1021/acs.jmedchem.0c01180 MDA-MB-231 1
33650861 10.1021/acs.jmedchem.0c01180 SUM149PT 1
33650861 10.1021/acs.jmedchem.0c01180 SUM-159-PT 1

Data from ChEMBL 36 via Core Engine