Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1614766

RO-4987655
Phase I
Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Phase I
O=C(NOCCO)c1cc(CN2OCCCC2=O)c(F)c(F)c1Nc1ccc(I)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1614766
Name RO-4987655
Phase Phase I
Structure Type MOL
InChI Key FIMYFEGKMOCQKT-UHFFFAOYSA-N

Known Names

CH-4987655 Ro 4987655 Ro-4987655 RO4987655
10
Targets
13
Activities
2
Assay Types
17
PK Parameters
20
Publications
4
Known Names
1
Indications
2
Mechanisms

Molecular Properties

565.3
MW (Da)
3.16
ALogP
6
HBA
3
HBD
100.1
PSA (Ų)
0.26
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Extended Properties

Molecular Formula C20H19F3IN3O5
MW 565.29
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.06

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 ✓ ✓
Dual specificity mitogen-activated protein kinase kinase 2 inhibitor INHIBITOR Dual specificity mitogen-activated protein kinase kinase 2 ✓ ✓

Indications

Neoplasms

Activity Summary

IC50 8 meas. best 9.07
Kd 5 meas. best 9.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity mitogen-activated protein kinase kinase 1
CHEMBL3587
 Kd 9.62 8.4667 0.2 3
COLO 205
CHEMBL614561
 IC50 9.07 9.07 0.9 1
HT-29
CHEMBL384
 IC50 8.77 8.77 1.7 1
MIA PaCa-2
CHEMBL614725
 IC50 8.48 8.48 3.3 1
Unchecked
CHEMBL612545
 IC50 8.28 8.28 5.2 1
Mitogen-activated protein kinase 1
CHEMBL4040
 IC50 8.24 8.24 5.8 1
Dual specificity mitogen-activated protein kinase kinase 2
CHEMBL2964
 Kd 8.22 8.22 6.0 1
C32
CHEMBL1075401
 IC50 8.08 8.08 8.4 1
Dual specificity mitogen-activated protein kinase kinase 1
CHEMBL3587
 IC50 8.06 8.06 8.8 1
QG-56
CHEMBL612268
 IC50 8.02 8.02 9.5 1
Dual specificity mitogen-activated protein kinase kinase 5
CHEMBL4948
 Kd 4.52 4.52 30484.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 2200.0 ng.hr.mL-1 Macaca fascicularis
AUC 7400.0 ng.hr.mL-1 Macaca fascicularis
AUC 10400.0 ng.hr.mL-1 Macaca fascicularis
Cmax 707.6 nM Macaca fascicularis
Cmax 1769.0 nM Macaca fascicularis
Cmax 3714.91 nM Macaca fascicularis
MRT 8.4 hr Macaca fascicularis
MRT 8.8 hr Macaca fascicularis
MRT 7.3 hr Macaca fascicularis
T1/2 6.0 hr Mus musculus
T1/2 1.933 hr Homo sapiens
T1/2 6.6 hr Macaca fascicularis
T1/2 6.0 hr Macaca fascicularis
T1/2 5.0 hr Macaca fascicularis
Tmax 1.3 hr Macaca fascicularis
Tmax 2.5 hr Macaca fascicularis
Tmax 1.5 hr Macaca fascicularis

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity mitogen-activated protein kinase kinase 1 Kd = 0.24 nM 9.62 Binding affinity to MEK1 by surface plasmon resonance in presence of ATP 21316218
COLO 205 IC50 = 0.86 nM 9.07 Cytotoxicity against human COLO205 cells expressing b-Raf V600E mutant after 4 d... 21316218
HT-29 IC50 = 1.7 nM 8.77 Cytotoxicity against human HT-29 cells expressing b-Raf V600E mutant after 4 day... 21316218
MIA PaCa-2 IC50 = 3.3 nM 8.48 Cytotoxicity against human MIAPaCa2 cells expressing Kras G12C mutant after 4 da... 21316218
Unchecked IC50 = 5.2 nM 8.28 Inhibition of MEK after 30 mins 21316218
Mitogen-activated protein kinase 1 IC50 = 5.8 nM 8.24 Inhibition of MAPK1 (unknown origin) 29400967
Dual specificity mitogen-activated protein kinase kinase 2 Kd = 6.0 nM 8.22 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
C32 IC50 = 8.4 nM 8.08 Cytotoxicity against human C32 cells expressing b-Raf V600E mutant after 4 days 21316218
Dual specificity mitogen-activated protein kinase kinase 1 IC50 = 8.8 nM 8.06 Inhibition Assay: Inhibition assay using MEK kinase. -
Dual specificity mitogen-activated protein kinase kinase 1 Kd = 8.7 nM 8.06 Binding affinity to MEK1 by surface plasmon resonance in absence of ATP 21316218
QG-56 IC50 = 9.5 nM 8.02 Cytotoxicity against human QG56 cells expressing Hras Q61L mutant after 4 days 21316218
Dual specificity mitogen-activated protein kinase kinase 1 Kd = 19.0 nM 7.72 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Dual specificity mitogen-activated protein kinase kinase 5 Kd = 30484.0 nM 4.52 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878

Literature References

PubMed DOI Target Context # Activities
21316218 10.1016/j.bmcl.2011.01.062 Cynomolgus monkey 15
29191878 10.1126/science.aan4368 Unchecked 4
21316218 10.1016/j.bmcl.2011.01.062 ADMET 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
21316218 10.1016/j.bmcl.2011.01.062 HT-29 2
21316218 10.1016/j.bmcl.2011.01.062 Dual specificity mitogen-activated protein kinase kinase 1 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
21316218 10.1016/j.bmcl.2011.01.062 Unchecked 2
21316218 10.1016/j.bmcl.2011.01.062 Voltage-gated inwardly rectifying potassium channel KCNH2 1
29191878 10.1126/science.aan4368 Tyrosine-protein kinase ABL1 1
29191878 10.1126/science.aan4368 AP2-associated protein kinase 1 1
21316218 10.1016/j.bmcl.2011.01.062 PANC-1 1
21316218 10.1016/j.bmcl.2011.01.062 NON-PROTEIN TARGET 1
21316218 10.1016/j.bmcl.2011.01.062 Brain 1
21316218 10.1016/j.bmcl.2011.01.062 Cytochrome P450 3A4 1
21316218 10.1016/j.bmcl.2011.01.062 C32 1
21316218 10.1016/j.bmcl.2011.01.062 MIA PaCa-2 1
21316218 10.1016/j.bmcl.2011.01.062 QG-56 1
21316218 10.1016/j.bmcl.2011.01.062 COLO 205 1
21316218 10.1016/j.bmcl.2011.01.062 Liver microsomes 1

Data from ChEMBL 36 via Core Engine