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Compound Detail

CHEMBL3982723

DAROVASERTIB
🧪 Phase II
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🧪 Phase II
CC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3ncccc3C(F)(F)F)cnc2N)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3982723
Name DAROVASERTIB
Phase Phase II
Structure Type MOL
InChI Key XXJXHXJWQSCNPX-UHFFFAOYSA-N

Known Names

Darovasertib IDE-196 Ide196 LXS-196 Lxs196 NVP-LXS-196
10
Targets
17
Activities
2
Assay Types
21
PK Parameters
18
Publications
6
Known Names
2
Indications

Molecular Properties

472.5
MW (Da)
3.10
ALogP
8
HBA
3
HBD
135.9
PSA (Ų)
0.53
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral
USAN Stem -sertib
USAN Year 2021

Extended Properties

Molecular Formula C22H23F3N8O
MW 472.48
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.90

Indications

Melanoma Uveal Melanoma

Activity Summary

IC50 16 meas. best 9.4
EC50 1 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C theta type
CHEMBL3920
 IC50 9.4 9.135 0.4 4
Protein kinase C alpha type
CHEMBL299
 IC50 8.72 8.39 1.9 4
Protein kinase C epsilon type
CHEMBL3582
 IC50 8.54 8.54 2.9 1
Protein kinase C delta type
CHEMBL2996
 IC50 8.16 8.16 6.9 1
Protein kinase C eta type
CHEMBL3616
 IC50 7.88 7.88 13.3 1
Protein kinase C beta type
CHEMBL3045
 IC50 7.24 7.21 58.0 2
Protein kinase C gamma type
CHEMBL2938
 IC50 6.96 6.96 109.0 1
Unchecked
CHEMBL612545
 EC50 6.77 6.77 170.0 1
Glycogen synthase kinase-3 beta
CHEMBL262
 IC50 5.51 5.51 3100.0 1
Bifunctional peptidase and (3S)-lysyl hydroxylase JMJD7
CHEMBL4879430
 IC50 4.3 4.3 50080.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 644.46 ng.hr.mL-1 Mus musculus
AUC 686.04 ng.hr.mL-1 Rattus norvegicus
AUC 1224.67 ng.hr.mL-1 Canis lupus familiaris
AUC 1026.23 ng.hr.mL-1 Mus musculus
AUC 1127.81 ng.hr.mL-1 Rattus norvegicus
AUC 10101.62 ng.hr.mL-1 Canis lupus familiaris
CL 26.0 mL.min-1.kg-1 Mus musculus
CL 24.0 mL.min-1.kg-1 Rattus norvegicus
CL 5.0 mL.min-1.kg-1 Canis lupus familiaris
Cmax 667.0 nM Mus musculus
Cmax 509.0 nM Rattus norvegicus
Cmax 6123.0 nM Canis lupus familiaris
F 17.0 % Mus musculus
F 55.0 % Rattus norvegicus
F 76.0 % Canis lupus familiaris
T1/2 1.1 hr Mus musculus
T1/2 5.7 hr Rattus norvegicus
T1/2 4.4 hr Canis lupus familiaris
Tmax 2.0 hr Mus musculus
Tmax 0.3 hr Rattus norvegicus
Tmax 0.5 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C theta type IC50 = 0.4 nM 9.4 In Vitro Inhibition Activity Assay: The compounds of formula I were tested for t... -
Protein kinase C theta type IC50 = 0.4 nM 9.4 Inhibition of PKA-theta (unknown origin) using Fam-labelled S6-derived peptide i... 34355886
Protein kinase C theta type IC50 = 0.6 nM 9.22 Inhibition of PKCtheta (unknown origin) incubated for 15 mins in presence of 33P... 38198520
Protein kinase C alpha type IC50 = 1.9 nM 8.72 In Vitro Inhibition Activity Assay: The compounds of formula I were tested for t... -
Protein kinase C alpha type IC50 = 1.9 nM 8.72 Inhibition of PKC-alpha (unknown origin) 34355886
Protein kinase C epsilon type IC50 = 2.9 nM 8.54 Inhibition of PKCepsilon (unknown origin) 38198520
Protein kinase C theta type IC50 = 3.0 nM 8.52 Inhibition of PKCtheta (unknown origin) 38198520
Protein kinase C alpha type IC50 = 3.0 nM 8.52 Inhibition of PKCalpha (unknown origin) incubated for 15 mins in presence of 33P... 38198520
Protein kinase C delta type IC50 = 6.9 nM 8.16 Inhibition of PKCdelta (unknown origin) 38198520
Protein kinase C eta type IC50 = 13.3 nM 7.88 Inhibition of PKCeta (unknown origin) 38198520
Protein kinase C alpha type IC50 = 25.2 nM 7.6 Inhibition of PKCalpha (unknown origin) 38198520
Protein kinase C beta type IC50 = 58.0 nM 7.24 Inhibition of PKCbeta2 (unknown origin) 38198520
Protein kinase C beta type IC50 = 66.0 nM 7.18 Inhibition of PKCbeta1 (unknown origin) 38198520
Protein kinase C gamma type IC50 = 109.0 nM 6.96 Inhibition of PKCgamma (unknown origin) 38198520
Unchecked EC50 = 170.0 nM 6.77 Antiproliferative activity against human 92-1 cells incubated for 72 hrs by micr... 38198520
Glycogen synthase kinase-3 beta IC50 = 3100.0 nM 5.51 GSKbeta Assay: Types of GSK-3 assay used to test the selectivity/off target pote... -
Bifunctional peptidase and (3S)-lysyl hydroxylase JMJD7 IC50 = 50080.0 nM 4.3 Inhibition of N-terminal His-tagged human JMJD7 (1 to 316 residues) expressed in... 34048880

Literature References

PubMed DOI Target Context # Activities
38198520 10.1021/acs.jmedchem.3c02002 ADMET 26
38198520 10.1021/acs.jmedchem.3c02002 Unchecked 5
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
38198520 10.1021/acs.jmedchem.3c02002 Protein kinase C alpha type 2
38198520 10.1021/acs.jmedchem.3c02002 Protein kinase C theta type 2
38198520 10.1021/acs.jmedchem.3c02002 Protein kinase C beta type 2
38198520 10.1021/acs.jmedchem.3c02002 Protein kinase C epsilon type 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
38198520 10.1021/acs.jmedchem.3c02002 Protein kinase C delta type 1
38198520 10.1021/acs.jmedchem.3c02002 Protein kinase C gamma type 1
38198520 10.1021/acs.jmedchem.3c02002 Protein kinase C eta type 1
38198520 10.1021/acs.jmedchem.3c02002 SK-MEL-28 1
38198520 10.1021/acs.jmedchem.3c02002 No relevant target 1
38198520 10.1021/acs.jmedchem.3c02002 5-hydroxytryptamine receptor 2B 1
34355886 10.1021/acs.jmedchem.1c00388 Protein kinase C alpha type 1
34355886 10.1021/acs.jmedchem.1c00388 Protein kinase C theta type 1
34048880 10.1016/j.bmcl.2021.128139 Bifunctional peptidase and (3S)-lysyl hydroxylase JMJD7 1

Data from ChEMBL 36 via Core Engine