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Compound Detail

CHEMBL5803623

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CCCN1Cc2[nH]c(-c3n[nH]c4cc(-c5cc(F)c(O)cc5CC)ccc34)nc2C[C@@H]1C(=O)N1CC(C)(N(C)C)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5803623
Phase Preclinical
Structure Type MOL
InChI Key AMQJRDKUJJLKCK-AREMUKBSSA-N
2
Targets
12
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

559.7
MW (Da)
4.33
ALogP
6
HBA
3
HBD
104.4
PSA (Ų)
0.31
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H38FN7O2
MW 559.69
Aromatic Rings 4
Heavy Atoms 41
NP-Likeness -0.55

Activity Summary

Ki 12 meas. best 10.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK1
CHEMBL2835
 Ki 10.22 10.11 0.1 6
Tyrosine-protein kinase JAK3
CHEMBL2148
 Ki 9.7 9.595 0.2 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK1 Ki = 0.06 nM 10.22 Biochemical JAK Kinase Assays: A panel of four LanthaScreen JAK biochemical assa... -
Tyrosine-protein kinase JAK1 Ki = 0.06 nM 10.22 Biochemical Kinase Assay: A panel of four LanthaScreen JAK biochemical assays (J... -
Tyrosine-protein kinase JAK1 Ki = 0.06 nM 10.22 Biochemical JAK Kinase Assay: Assay 1: A panel of four LanthaScreen JAK biochemi... -
Tyrosine-protein kinase JAK1 Ki = 0.1 nM 10.0 Biochemical JAK Kinase Assays: A panel of four LanthaScreen JAK biochemical assa... -
Tyrosine-protein kinase JAK1 Ki = 0.1 nM 10.0 Biochemical Kinase Assay: A panel of four LanthaScreen JAK biochemical assays (J... -
Tyrosine-protein kinase JAK1 Ki = 0.1 nM 10.0 Biochemical JAK Kinase Assay: Assay 1: A panel of four LanthaScreen JAK biochemi... -
Tyrosine-protein kinase JAK3 Ki = 0.2 nM 9.7 Biochemical JAK Kinase Assays: A panel of four LanthaScreen JAK biochemical assa... -
Tyrosine-protein kinase JAK3 Ki = 0.2 nM 9.7 Biochemical Kinase Assay: A panel of four LanthaScreen JAK biochemical assays (J... -
Tyrosine-protein kinase JAK3 Ki = 0.2 nM 9.7 Biochemical JAK Kinase Assay: Assay 1: A panel of four LanthaScreen JAK biochemi... -
Tyrosine-protein kinase JAK3 Ki = 0.32 nM 9.49 Biochemical JAK Kinase Assays: A panel of four LanthaScreen JAK biochemical assa... -
Tyrosine-protein kinase JAK3 Ki = 0.32 nM 9.49 Biochemical Kinase Assay: A panel of four LanthaScreen JAK biochemical assays (J... -
Tyrosine-protein kinase JAK3 Ki = 0.32 nM 9.49 Biochemical JAK Kinase Assay: Assay 1: A panel of four LanthaScreen JAK biochemi... -

Data from ChEMBL 36 via Core Engine