Compound Detail

CHEMBL105442

CI-1040

🧪 Phase II

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🧪 Phase II

O=C(NOCC1CC1)c1ccc(F)c(F)c1Nc1ccc(I)cc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL105442
Name	CI-1040
Phase	Phase II
Structure Type	MOL
InChI Key	GFMMXOIFOQCCGU-UHFFFAOYSA-N

Known Names

Ci 1040 Ci-1040 PD-18435 PD-184352

514

Targets

649

Activities

Assay Types

PK Parameters

Publications

Known Names

Indications

Mechanisms

Molecular Properties

478.7

MW (Da)

5.04

ALogP

HBA

HBD

50.4

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Achiral

Extended Properties

Molecular Formula	C17H14ClF2IN2O2
MW	478.66
Aromatic Rings	2
Heavy Atoms	25
NP-Likeness	-1.75

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

Breast Neoplasms Breast Neoplasms Carcinoma, Non-Small-Cell Lung Colorectal Neoplasms Colorectal Neoplasms Lung Neoplasms Pancreatic Neoplasms Pancreatic Neoplasms

Activity Summary

IC50 611 meas. best 8.75

EC50 24 meas. best 7.96

Kd 14 meas. best 6.92

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	8.75	6.8777	1.8	22
Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587	IC50	8.7	7.8514	2.0	7
RAF proto-oncogene serine/threonine-protein kinase CHEMBL1906	IC50	8.61	8.265	2.5	2
Dual specificity mitogen-activated protein kinase kinase 2 CHEMBL2964	IC50	8.46	8.115	3.5	2
Unchecked CHEMBL612545	EC50	7.96	6.8883	11.0	12
Dual specificity mitogen-activated protein kinase kinase; MEK1/2 CHEMBL2111289	IC50	7.8	7.57	16.0	2
Casein kinase II subunit alpha CHEMBL3629	IC50	7.77	7.77	17.0	1
H9 CHEMBL614806	IC50	7.64	7.64	22.8	1
Influenza A virus CHEMBL613740	EC50	7.58	7.58	26.0	1
CHP-212 CHEMBL1075423	IC50	7.54	7.54	28.9	1
EOL1 CHEMBL614489	IC50	7.38	7.38	41.5	1
DU-4475 CHEMBL2366246	IC50	7.12	7.12	76.0	1
Casein kinase 2 CHEMBL3832943	EC50	7.0	7.0	100.0	1
MMAC-SF CHEMBL2366196	IC50	6.96	6.96	109.7	1
AGS CHEMBL613860	IC50	6.93	6.93	117.1	1
Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587	Kd	6.92	6.92	120.0	3
LoVo CHEMBL614721	IC50	6.88	6.355	131.0	2
M14 CHEMBL614317	IC50	6.81	6.81	154.7	1
CP50-MEL-B CHEMBL2366076	IC50	6.76	6.76	172.5	1
C32 CHEMBL1075401	IC50	6.72	6.72	190.7	1
KMOE-2 CHEMBL2366347	IC50	6.7	6.7	197.9	1
A101D CHEMBL2366306	IC50	6.67	6.67	214.0	1
SK-MEL-28 CHEMBL614919	EC50	6.66	6.66	220.0	1
COLO 205 CHEMBL614561	EC50	6.64	6.64	230.0	1
KM12 CHEMBL614709	IC50	6.62	6.62	240.6	1
HSC-4 CHEMBL1075469	IC50	6.61	6.61	243.9	1
NOMO-1 CHEMBL2366198	IC50	6.59	6.59	257.4	1
MZ7-mel CHEMBL2366138	IC50	6.58	6.58	263.4	1
ACN CHEMBL2366195	IC50	6.57	6.57	267.4	1
MEL-HO CHEMBL1075500	IC50	6.56	6.56	276.5	1
BHT-101 CHEMBL1075398	IC50	6.54	6.54	286.1	1
SK-MEL-28 CHEMBL614919	IC50	6.52	6.52	304.1	1
KG-1 CHEMBL612264	IC50	6.51	6.51	306.7	1
COLO-679 CHEMBL1075426	IC50	6.49	6.49	327.2	1
SK-MEL-24 CHEMBL2366314	IC50	6.48	6.48	328.1	1
HT-29 CHEMBL384	EC50	6.44	6.44	360.0	1
SK-MEL-2 CHEMBL614917	EC50	6.44	6.44	360.0	1
Dual specificity mitogen-activated protein kinase kinase 2 CHEMBL2964	Kd	6.43	6.43	370.0	3
G-361 CHEMBL614036	IC50	6.43	6.43	367.9	1
KY821 CHEMBL2366190	IC50	6.42	6.42	379.1	1
Kasumi 1 CHEMBL613988	IC50	6.4	6.4	399.0	1
HL-60 CHEMBL383	IC50	6.39	6.39	411.1	1
K5 CHEMBL2366152	IC50	6.37	6.37	431.2	1
Malme-3M CHEMBL614021	EC50	6.36	6.36	440.0	1
KU812 cell line CHEMBL613997	IC50	6.34	6.34	453.0	1
HTC-C3 CHEMBL1075472	IC50	6.33	6.33	465.3	1
SH-4 CHEMBL2366309	IC50	6.33	6.33	462.6	1
WM-115 CHEMBL1075611	IC50	6.31	6.31	492.6	1
CP66-MEL CHEMBL2366363	IC50	6.31	6.31	488.1	1
PrEC CHEMBL614239	EC50	6.31	6.31	490.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
T1/2	0.1333	hr	Homo sapiens
T1/2	0.1917	hr	Homo sapiens
T1/2	1.667	hr	Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	1.79	nM	8.75	PubChem BioAssay. HCT116 viability from Cell TiterGlo-IC50. (Class of assay: c...	-
Dual specificity mitogen-activated protein kinase kinase 1	IC50	=	2.0	nM	8.7	Inhibitory concentration against Mitogen activated protein kinase kinase kinase ...	12941327
Unchecked	IC50	=	2.3	nM	8.64	Inhibition of MEK-mediated phosphorylation of myelin basic protein by kinase cas...	18952427
Unchecked	IC50	=	2.45	nM	8.61	Inhibition of MEK-mediated ERK phosphorylation in PDGF-stimulated mouse K-Balb c...	18952427
RAF proto-oncogene serine/threonine-protein kinase	IC50	=	2.45	nM	8.61	Selectivity interaction (Whole cell assay (using K-Balb cells for measuring MEK ...	-
Unchecked	IC50	=	3.19	nM	8.5	PubChem BioAssay. RKO viability from Cell TiterGlo-IC50. (Class of assay: conf...	-
Unchecked	IC50	=	3.5	nM	8.46	Inhibition of MEK-stimulated ERK phosphorylation in PDGF-stimulated mouse C26 ce...	18952427
Dual specificity mitogen-activated protein kinase kinase 2	IC50	=	3.5	nM	8.46	Affinity Phenotypic Cellular interaction: (Inhibition of MEK-stimulated ERK phos...	-
Dual specificity mitogen-activated protein kinase kinase 1	IC50	=	3.5	nM	8.46	Affinity Phenotypic Cellular interaction: (Inhibition of MEK-stimulated ERK phos...	-
Dual specificity mitogen-activated protein kinase kinase 1	IC50	=	3.5	nM	8.46	Affinity Phenotypic Cellular interaction (Inhibition of MEK-stimulated ERK phosp...	-
Unchecked	IC50	=	4.95	nM	8.3	PubChem BioAssay. SW480 viability from Cell TiterGlo-IC50. (Class of assay: co...	-
Unchecked	EC50	=	11.0	nM	7.96	Inhibition of MEK in human HMEC cells assessed as inhibition of ERK phosphorylat...	17145850
RAF proto-oncogene serine/threonine-protein kinase	IC50	=	12.0	nM	7.92	Inhibition of Raf1 kinase	18346893
Dual specificity mitogen-activated protein kinase kinase; MEK1/2	IC50	=	16.0	nM	7.8	Inhibition of MEK assessed as inhibition of ERK phosphorylation by Raf-MEK-ERK c...	17880056
Dual specificity mitogen-activated protein kinase kinase 1	IC50	=	17.0	nM	7.77	Inhibition of MEK1 (unknown origin)	33539089
Unchecked	IC50	=	17.0	nM	7.77	Inhibition of MEK (unknown origin)	33970631
Dual specificity mitogen-activated protein kinase kinase 2	IC50	=	17.0	nM	7.77	Inhibition of MEK2 (unknown origin)	33539089
Unchecked	IC50	=	17.1	nM	7.77	PubChem BioAssay. SNU-C1 viability from Cell TiterGlo-IC50. (Class of assay: c...	-
Casein kinase II subunit alpha	IC50	=	17.0	nM	7.77	Inhibition of recombinant human GST-tagged CK2alpha in presence of ATP by radiom...	30689946
H9	IC50	=	22.76	nM	7.64	SANGER: Inhibition of human H9 cell growth in a cell viability assay.	-

Literature References

PubMed	DOI	Target Context	# Activities
17145850	10.1158/0008-5472.can-06-2554	Unchecked	16
22037378	10.1038/nbt.1990	Tyrosine-protein kinase ABL1	15
-	10.6019/CHEMBL5674860	Colon cancer organoid	12
-	10.6019/CHEMBL5724558	Colon cancer organoid	12
22037378	10.1038/nbt.1990	Epidermal growth factor receptor	12
22037378	10.1038/nbt.1990	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	10
26254279	10.18632/oncotarget.4214	Unchecked	9
-	10.6019/CHEMBL4689842	HEK-293T	9
-	10.6019/CHEMBL4689842	U2OS	9
22037378	10.1038/nbt.1990	Mast/stem cell growth factor receptor Kit	8
-	10.6019/CHEMBL4689842	Fibroblast	8
22037378	10.1038/nbt.1990	Receptor-type tyrosine-protein kinase FLT3	7
10998351	10.1042/0264-6021:3510095	Unchecked	7
18952427	10.1016/j.bmcl.2008.10.054	NON-PROTEIN TARGET	6
-	10.6019/CHEMBL5608141	Colon cancer organoid	6
20580230	10.1016/j.bmcl.2010.06.030	U-937	5
-	10.6019/CHEMBL4495565	SARS-CoV-2	4
22037378	10.1038/nbt.1990	Proto-oncogene tyrosine-protein kinase receptor Ret	4
18952427	10.1016/j.bmcl.2008.10.054	Unchecked	4
18951019	10.1016/j.bmcl.2008.10.015	Colon 26	3

Data from ChEMBL 36 via Core Engine