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Compound Detail

CHEMBL4080906

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CN(C)[C@H]1C[C@@]23CC[C@@]4(O2)C(=CC[C@]2(C)[C@@H](c5ccc6ccncc6c5)CC[C@H]24)C=C3[C@@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4080906
Phase Preclinical
Structure Type MOL
InChI Key KSGZCKSNTAJOJS-DZBMUNJRSA-N
8
Targets
14
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

472.6
MW (Da)
4.35
ALogP
5
HBA
2
HBD
65.8
PSA (Ų)
0.68
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C30H36N2O3
MW 472.63
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness 1.60

Activity Summary

IC50 9 meas. best 8.74
Kd 5 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HUVEC
CHEMBL613979
 IC50 8.74 8.74 1.8 2
CDK8/Cyclin C
CHEMBL3038474
 IC50 8.3 8.11 5.0 2
Cyclin-dependent kinase 19
CHEMBL6002
 IC50 8.0 8.0 10.0 1
Cyclin-dependent kinase 19
CHEMBL6002
 Kd 8.0 8.0 10.0 1
Cyclin-dependent kinase 8
CHEMBL5719
 IC50 7.92 7.92 12.0 1
Cyclin-dependent kinase 8
CHEMBL5719
 Kd 7.77 7.77 17.0 1
Rho-associated protein kinase 2
CHEMBL2973
 IC50 6.66 6.66 220.0 1
Rho-associated protein kinase 2
CHEMBL2973
 Kd 6.66 6.66 220.0 1
Rho-associated protein kinase 1
CHEMBL3231
 IC50 6.6 6.6 250.0 1
Rho-associated protein kinase 1
CHEMBL3231
 Kd 6.6 6.6 250.0 1
cAMP-dependent protein kinase catalytic subunit alpha
CHEMBL4101
 Kd 5.46 5.46 3500.0 1
NHDF
CHEMBL614200
 IC50 5.22 5.22 6000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HUVEC IC50 = 1.8 nM 8.74 Antiproliferative activity against VEGF-stimulated HUVEC 30594029
HUVEC IC50 = 1.8 nM 8.74 Antiproliferative activity against HUVEC cells assessed as inhibition of cell gr... 33257171
CDK8/Cyclin C IC50 = 5.0 nM 8.3 Inhibition of CDK8/CCNC (unknown origin) using RBER-IRStide as substrate in pres... 29266937
Cyclin-dependent kinase 19 IC50 = 10.0 nM 8.0 Inhibition of CDK19 (unknown origin) in presence of [gamma33P]ATP by radiometric... 29266937
Cyclin-dependent kinase 19 Kd = 10.0 nM 8.0 Binding affinity to wild-type partial length human CDK11 (M1 to N360 residues) e... 30594029
Cyclin-dependent kinase 8 IC50 = 12.0 nM 7.92 Inhibition of CDK8 (unknown origin) assessed as reduction in RNAP2 C-terminal do... 28302507
CDK8/Cyclin C IC50 = 12.0 nM 7.92 Inhibition of CDK8/Cyclin C (unknown origin) using RBER-IRStide as substrate by ... 33257171
Cyclin-dependent kinase 8 Kd = 17.0 nM 7.77 Binding affinity to wild-type partial length human CDK8 (M1 to T360 residues) ex... 30594029
Rho-associated protein kinase 2 IC50 = 220.0 nM 6.66 Inhibition of ROCK2 (unknown origin) 29266937
Rho-associated protein kinase 2 Kd = 220.0 nM 6.66 Binding affinity to wild-type partial length human ROCK2 (M1 to T431 residues) e... 30594029
Rho-associated protein kinase 1 IC50 = 250.0 nM 6.6 Inhibition of ROCK1 (unknown origin) 29266937
Rho-associated protein kinase 1 Kd = 250.0 nM 6.6 Binding affinity to wild-type partial length human ROCK1 (M1 to R415 residues) e... 30594029
cAMP-dependent protein kinase catalytic subunit alpha Kd = 3500.0 nM 5.46 Binding affinity to wild-type partial length human PKACalpha (G10 to F351 residu... 30594029
NHDF IC50 = 6000.0 nM 5.22 Cytotoxicity against NHDF cells 30594029

Literature References

PubMed DOI Target Context # Activities
31476112 10.15252/emmm.201809930 Cyclin-dependent kinase 8 5
29266937 10.1021/acs.jmedchem.7b00901 Unchecked 2
29266937 10.1021/acs.jmedchem.7b00901 SET-2 2
29266937 10.1021/acs.jmedchem.7b00901 MV4-11 1
30594029 10.1016/j.ejmech.2018.11.076 HUVEC 1
30594029 10.1016/j.ejmech.2018.11.076 cAMP-dependent protein kinase catalytic subunit alpha 1
30594029 10.1016/j.ejmech.2018.11.076 Rho-associated protein kinase 2 1
30594029 10.1016/j.ejmech.2018.11.076 Rho-associated protein kinase 1 1
30594029 10.1016/j.ejmech.2018.11.076 Cyclin-dependent kinase 19 1
30594029 10.1016/j.ejmech.2018.11.076 Cyclin-dependent kinase 8 1
29266937 10.1021/acs.jmedchem.7b00901 HCT-116 1
29266937 10.1021/acs.jmedchem.7b00901 TF-1 1
29266937 10.1021/acs.jmedchem.7b00901 MEG-01 1
28302507 10.1016/j.bmc.2017.02.038 Cyclin-dependent kinase 8 1
29266937 10.1021/acs.jmedchem.7b00901 MOLM-14 1
29266937 10.1021/acs.jmedchem.7b00901 RS4-11 1
29266937 10.1021/acs.jmedchem.7b00901 Rho-associated protein kinase 2 1
29266937 10.1021/acs.jmedchem.7b00901 Rho-associated protein kinase 1 1
29266937 10.1021/acs.jmedchem.7b00901 Cyclin-dependent kinase 19 1
29266937 10.1021/acs.jmedchem.7b00901 CDK8/Cyclin C 1

Data from ChEMBL 36 via Core Engine