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Compound Detail

CHEMBL1950289

TANZISERTIB
🧪 Phase II
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🧪 Phase II
O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1950289
Name TANZISERTIB
Phase Phase II
Structure Type MOL
InChI Key IBGLGMOPHJQDJB-IHRRRGAJSA-N

Known Names

CC-930 JNK 930 JNK-930 JNK930 Tanzisertib
17
Targets
51
Activities
3
Assay Types
22
PK Parameters
20
Publications
5
Known Names
1
Indications
3
Mechanisms

Molecular Properties

448.4
MW (Da)
3.66
ALogP
8
HBA
3
HBD
97.1
PSA (Ų)
0.55
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer
USAN Stem -sertib
USAN Year 2011

Extended Properties

Molecular Formula C21H23F3N6O2
MW 448.45
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.89

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
c-Jun N-terminal kinase 1 inhibitor INHIBITOR Mitogen-activated protein kinase 8 ✓ ✓
c-Jun N-terminal kinase 2 inhibitor INHIBITOR Mitogen-activated protein kinase 9 ✓ ✓
c-Jun N-terminal kinase 3 inhibitor INHIBITOR Mitogen-activated protein kinase 10 ✓ ✓

Indications

Idiopathic Pulmonary Fibrosis

Activity Summary

IC50 36 meas. best 8.3
Kd 13 meas. best 9.0
Ki 2 meas. best 8.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 10
CHEMBL2637
 Kd 9.0 9.0 1.0 1
Mitogen-activated protein kinase 9
CHEMBL4179
 Kd 8.7 8.7 2.0 1
Mitogen-activated protein kinase 9
CHEMBL4179
 IC50 8.3 7.5538 5.0 8
Mitogen-activated protein kinase 10
CHEMBL2637
 IC50 8.22 7.4529 6.0 7
Mitogen-activated protein kinase 9
CHEMBL4179
 Ki 8.21 8.21 6.2 1
Mitogen-activated protein kinase 8
CHEMBL2276
 Kd 7.77 7.77 17.0 1
Mitogen-activated protein kinase 8
CHEMBL2276
 Ki 7.36 7.36 44.0 1
Mitogen-activated protein kinase 8
CHEMBL2276
 IC50 7.21 6.7263 61.0 8
Cyclin-G-associated kinase
CHEMBL4355
 Kd 6.81 6.81 156.0 1
c-Jun N-terminal kinase, JNK
CHEMBL2096667
 IC50 6.7 6.2333 200.0 3
Epidermal growth factor receptor
CHEMBL203
 IC50 6.42 6.42 380.0 2
Mitogen-activated protein kinase 3
CHEMBL3385
 IC50 6.32 6.32 480.0 3
Mitogen-activated protein kinase 14
CHEMBL260
 Kd 6.14 6.14 729.0 1
MAP kinase-activated protein kinase 2
CHEMBL2208
 Kd 6.03 6.03 934.0 1
Mitogen-activated protein kinase 8
CHEMBL1795174
 IC50 5.95 5.95 1120.0 1
Mitogen-activated protein kinase 1
CHEMBL4040
 Kd 5.91 5.91 1233.0 1
Serine/threonine-protein kinase/endoribonuclease IRE1
CHEMBL1163101
 Kd 5.87 5.87 1356.0 1
c-Jun N-terminal kinase
CHEMBL4888451
 IC50 5.85 5.51 1400.0 2
LIM domain kinase 2
CHEMBL5932
 Kd 5.74 5.74 1840.0 1
LIM domain kinase 1
CHEMBL3836
 Kd 5.66 5.66 2173.0 1
Myosin light chain kinase, smooth muscle
CHEMBL2428
 Kd 5.58 5.58 2625.0 1
Serine/threonine-protein kinase SIK3
CHEMBL6149
 Kd 5.53 5.53 2981.0 1
Mitogen-activated protein kinase 14
CHEMBL260
 IC50 5.47 5.47 3400.0 2
Mitogen-activated protein kinase 3
CHEMBL3385
 Kd 5.43 5.43 3692.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1390.19 ng.hr.mL-1 Rattus norvegicus
AUC 852.05 ng.hr.mL-1 Rattus norvegicus
AUC 4932.95 ng.hr.mL-1 Canis lupus familiaris
AUC 5829.85 ng.hr.mL-1 Macaca fascicularis
AUC 38566.7 ng.hr.mL-1 Canis lupus familiaris
AUC 44845.0 ng.hr.mL-1 Macaca fascicularis
CL 39.0 mL.min-1.kg-1 Rattus norvegicus
CL 3.4 mL.min-1.kg-1 Canis lupus familiaris
CL 2.9 mL.min-1.kg-1 Macaca fascicularis
Cmax 700.0 nM Rattus norvegicus
Cmax 7200.0 nM Canis lupus familiaris
Cmax 11000.0 nM Macaca fascicularis
F 30.0 % Rattus norvegicus
F 30.0 % Rattus norvegicus
F 27.0 % Canis lupus familiaris
F 77.0 % Macaca fascicularis
MRT 0.7 hr Rattus norvegicus
MRT 7.3 hr Canis lupus familiaris
MRT 10.0 hr Macaca fascicularis
Tmax 1.5 hr Rattus norvegicus
Tmax 2.5 hr Canis lupus familiaris
Tmax 1.3 hr Macaca fascicularis

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 10 Kd = 1.0 nM 9.0 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Mitogen-activated protein kinase 9 Kd = 2.0 nM 8.7 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Mitogen-activated protein kinase 9 IC50 = 5.0 nM 8.3 Inhibition of JNK2 (unknown origin) assessed as reduction in phosphorylated ULig... 34894681
Mitogen-activated protein kinase 10 IC50 = 6.0 nM 8.22 Inhibition of hexa-His-tagged JNK3 expressed in baculoviral system using GST-tag... 22244937
Mitogen-activated protein kinase 10 IC50 = 6.0 nM 8.22 Inhibition of JNK3 (unknown origin) 29969256
Mitogen-activated protein kinase 10 IC50 = 6.0 nM 8.22 Inhibition of JNK3 (unknown origin) 36649216
Mitogen-activated protein kinase 10 IC50 = 6.0 nM 8.22 Affinity Biochemical interaction: (Enzymatic activity assay (6.6 uM ATP)) EUB000... -
Mitogen-activated protein kinase 9 Ki = 6.2 nM 8.21 Inhibition of hexa-His-tagged JNK2 expressed in baculoviral system using GST-tag... 22244937
Mitogen-activated protein kinase 9 IC50 = 7.0 nM 8.15 Affinity Biochemical interaction: (Enzymatic activity assay (6.6 uM ATP)) EUB000... -
Mitogen-activated protein kinase 9 IC50 = 7.0 nM 8.15 Inhibition of JNK2 (unknown origin) 36649216
Mitogen-activated protein kinase 9 IC50 = 7.0 nM 8.15 Inhibition of JNK2 (unknown origin) 29969256
Mitogen-activated protein kinase 9 IC50 = 7.0 nM 8.15 Inhibition of hexa-His-tagged JNK2 expressed in baculoviral system using GST-tag... 22244937
Mitogen-activated protein kinase 8 Kd = 17.0 nM 7.77 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Mitogen-activated protein kinase 8 Ki = 44.0 nM 7.36 Inhibition of hexa-His-tagged JNK1 expressed in baculoviral system using GST-tag... 22244937
Mitogen-activated protein kinase 8 IC50 = 61.0 nM 7.21 Inhibition of JNK1 (unknown origin) 29969256
Mitogen-activated protein kinase 8 IC50 = 61.0 nM 7.21 Inhibition of JNK1 (unknown origin) 36649216
Mitogen-activated protein kinase 8 IC50 = 61.0 nM 7.21 Affinity Biochemical interaction: (Enzymatic activity assay (6.6 uM ATP)) EUB000... -
Mitogen-activated protein kinase 8 IC50 = 61.0 nM 7.21 Inhibition of hexa-His-tagged JNK1 expressed in baculoviral system using GST-tag... 22244937
Mitogen-activated protein kinase 8 IC50 = 133.0 nM 6.88 Inhibition of JNK1 (unknown origin) assessed as reduction in phosphorylated ULig... 34894681
Mitogen-activated protein kinase 9 IC50 = 147.9 nM 6.83 Cellular target engagement assay with: MAPK9 -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5465560 Tyrosine-protein kinase ABL1 15
22244937 10.1016/j.bmcl.2011.12.027 Rattus norvegicus 13
- 10.6019/CHEMBL5465560 Epidermal growth factor receptor 13
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
- 10.6019/CHEMBL4689842 U2OS 10
- 10.6019/CHEMBL5465560 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 10
- 10.6019/CHEMBL4689842 Fibroblast 9
22244937 10.1016/j.bmcl.2011.12.027 Cynomolgus monkey 8
- 10.6019/CHEMBL5465560 Mast/stem cell growth factor receptor Kit 8
22244937 10.1016/j.bmcl.2011.12.027 Canis familiaris 8
- 10.6019/CHEMBL5465560 Receptor-type tyrosine-protein kinase FLT3 7
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
22244937 10.1016/j.bmcl.2011.12.027 Mus musculus 5
- 10.6019/CHEMBL5465560 Proto-oncogene tyrosine-protein kinase receptor Ret 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
29191878 10.1126/science.aan4368 Unchecked 3
- 10.6019/CHEMBL5465560 Unchecked 3
22244937 10.1016/j.bmcl.2011.12.027 No relevant target 3
22244937 10.1016/j.bmcl.2011.12.027 c-Jun N-terminal kinase, JNK 3

Data from ChEMBL 36 via Core Engine