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Compound Detail

CHEMBL5905186

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

Basic Information

ChEMBL ID CHEMBL5905186
Phase Preclinical
Structure Type MOL
InChI Key RNWGSYOIILQORV-SANMLTNESA-N
4
Targets
16
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

545.7
MW (Da)
3.94
ALogP
6
HBA
3
HBD
104.4
PSA (Ų)
0.33
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H36FN7O2
MW 545.66
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -0.70

Activity Summary

Ki 16 meas. best 10.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK2
CHEMBL2971
 Ki 10.8 10.8 0.0 2
Tyrosine-protein kinase JAK1
CHEMBL2835
 Ki 10.22 10.18 0.1 6
Tyrosine-protein kinase JAK3
CHEMBL2148
 Ki 10.0 9.9267 0.1 6
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 Ki 9.4 9.4 0.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK2 Ki = 0.016 nM 10.8 Biochemical JAK Kinase Assays: A panel of four LanthaScreen JAK biochemical assa... -
Tyrosine-protein kinase JAK2 Ki = 0.016 nM 10.8 Biochemical JAK Kinase Assays: A panel of four LanthaScreen JAK biochemical assa... -
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 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 = 0.079 nM 10.1 Biochemical JAK Kinase Assays: A panel of four LanthaScreen JAK biochemical assa... -
Tyrosine-protein kinase JAK1 Ki = 0.079 nM 10.1 Biochemical JAK Kinase Assays: A panel of four LanthaScreen JAK biochemical assa... -
Tyrosine-protein kinase JAK3 Ki = 0.1 nM 10.0 Biochemical JAK Kinase Assays: A panel of four LanthaScreen JAK biochemical assa... -
Tyrosine-protein kinase JAK3 Ki = 0.1 nM 10.0 Biochemical JAK Kinase Assays: A panel of four LanthaScreen JAK biochemical assa... -
Tyrosine-protein kinase JAK3 Ki = 0.13 nM 9.89 Biochemical JAK Kinase Assays: A panel of four LanthaScreen JAK biochemical assa... -
Tyrosine-protein kinase JAK3 Ki = 0.13 nM 9.89 Biochemical JAK Kinase Assays: A panel of four LanthaScreen JAK biochemical assa... -
Tyrosine-protein kinase JAK3 Ki = 0.13 nM 9.89 Biochemical Kinase Assay: A panel of four LanthaScreen JAK biochemical assays (J... -
Tyrosine-protein kinase JAK3 Ki = 0.13 nM 9.89 Biochemical JAK Kinase Assay: Assay 1: A panel of four LanthaScreen JAK biochemi... -
Non-receptor tyrosine-protein kinase TYK2 Ki = 0.398 nM 9.4 Biochemical JAK Kinase Assays: A panel of four LanthaScreen JAK biochemical assa... -
Non-receptor tyrosine-protein kinase TYK2 Ki = 0.398 nM 9.4 Biochemical JAK Kinase Assays: A panel of four LanthaScreen JAK biochemical assa... -

Data from ChEMBL 36 via Core Engine