Compound Detail

CHEMBL4546504

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C[C@@H](Oc1cc(C(=O)N(C)C)ccc1Nc1nc(O[C@H]2CC[C@@](C)(O)CC2)c2c(Cl)c[nH]c2n1)C(F)(F)F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4546504
Phase	Preclinical
Structure Type	MOL
InChI Key	IUWWRSQCDUQDEZ-CAQPCFEESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

556.0

MW (Da)

5.46

ALogP

HBA

HBD

112.6

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C25H29ClF3N5O4
MW	555.99
Aromatic Rings	3
Heavy Atoms	38
NP-Likeness	-0.49

Activity Summary

IC50 14 meas. best 10.49

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase 8 CHEMBL2276	IC50	10.49	10.49	0.0	1
Mitogen-activated protein kinase 9 CHEMBL4179	IC50	10.23	10.23	0.1	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	IC50	9.98	9.98	0.1	1
Mitogen-activated protein kinase 10 CHEMBL2637	IC50	9.97	9.97	0.1	1
Testis-specific serine/threonine-protein kinase 1 CHEMBL6003	IC50	9.66	9.66	0.2	1
Dual specificity protein kinase CLK2 CHEMBL4225	IC50	9.58	9.58	0.3	1
Leukocyte tyrosine kinase receptor CHEMBL5627	IC50	9.25	9.25	0.6	1
Dual specificity protein kinase TTK CHEMBL3983	IC50	9.15	8.17	0.7	4
CAL-51 CHEMBL1075411	IC50	8.0	8.0	10.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	14455.74	ng.hr.mL-1	Rattus norvegicus
AUC	12509.77	ng.hr.mL-1	Mus musculus
Cmax	4350.0	nM	Rattus norvegicus
Cmax	5200.0	nM	Mus musculus
F	60.0	%	Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase 8	IC50	=	0.032	nM	10.49	Inhibition of recombinant human full length His-tagged JNK1 expressed in baculov...	30998356
Mitogen-activated protein kinase 9	IC50	=	0.059	nM	10.23	Inhibition of recombinant human full length His-tagged JNK2 expressed in baculov...	30998356
Dual specificity tyrosine-phosphorylation-regulated kinase 3	IC50	=	0.104	nM	9.98	Inhibition of recombinant human full length GST-tagged DYRK3 expressed in baculo...	30998356
Mitogen-activated protein kinase 10	IC50	=	0.107	nM	9.97	Inhibition of recombinant human full length N-terminal GST-tagged JNK3 expressed...	30998356
Testis-specific serine/threonine-protein kinase 1	IC50	=	0.217	nM	9.66	Inhibition of recombinant human full length His-tagged TSSK1 expressed in baculo...	30998356
Dual specificity protein kinase CLK2	IC50	=	0.261	nM	9.58	Inhibition of recombinant human GST-tagged CLK2 catalytic domain (137 to 498 res...	30998356
Leukocyte tyrosine kinase receptor	IC50	=	0.567	nM	9.25	Inhibition of recombinant human GST-tagged LTK cytoplasmic domain (450 to 864 re...	30998356
Dual specificity protein kinase TTK	IC50	=	0.7	nM	9.15	Inhibition of Kinase Tracer 236 binding to recombinant human full-length GST-tag...	30998356
Dual specificity protein kinase TTK	IC50	=	9.0	nM	8.05	Inhibition of TTK autophosphorylation in human CAL51 cells by radioimmuno-precip...	30998356
CAL-51	IC50	=	10.0	nM	8.0	Antiproliferative activity against human CAL51 cells assessed as reduction in ce...	30998356
Dual specificity protein kinase TTK	IC50	=	11.0	nM	7.96	Inhibition of TTK in human CAL51 cells assessed as decrease in phosphorylated TT...	30998356
Dual specificity protein kinase TTK	IC50	=	30.0	nM	7.52	Inhibition of TTK in human CAL51 cells assessed as decrease in phosphorylated KN...	30998356

Literature References

PubMed	DOI	Target Context	# Activities
30998356	10.1021/acs.jmedchem.8b01869	ADMET	8
30998356	10.1021/acs.jmedchem.8b01869	CAL-51	7
30998356	10.1021/acs.jmedchem.8b01869	Dual specificity protein kinase TTK	5
30998356	10.1021/acs.jmedchem.8b01869	Leucine-rich repeat serine/threonine-protein kinase 2	4
30998356	10.1021/acs.jmedchem.8b01869	Unchecked	4
30998356	10.1021/acs.jmedchem.8b01869	Mitogen-activated protein kinase 8	2
30998356	10.1021/acs.jmedchem.8b01869	Mitogen-activated protein kinase 9	2
30998356	10.1021/acs.jmedchem.8b01869	Dual specificity tyrosine-phosphorylation-regulated kinase 3	2
30998356	10.1021/acs.jmedchem.8b01869	Mitogen-activated protein kinase 10	2
30998356	10.1021/acs.jmedchem.8b01869	Testis-specific serine/threonine-protein kinase 1	2
30998356	10.1021/acs.jmedchem.8b01869	Dual specificity protein kinase CLK2	2
30998356	10.1021/acs.jmedchem.8b01869	Leukocyte tyrosine kinase receptor	2
30998356	10.1021/acs.jmedchem.8b01869	Mus musculus	2

Data from ChEMBL 36 via Core Engine