Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL2204502

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC[C@@H](C)Nc1cc(C(=O)NC2CC3CCC(C2)N3c2ccc(C(=O)C3CC3)cn2)c(C)cc1C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2204502
Phase Preclinical
Structure Type MOL
InChI Key LHGWWAFKVCIILM-LAQKFSSHSA-N
11
Targets
12
Activities
1
Assay Types
3
PK Parameters
20
Publications
0
Known Names

Molecular Properties

503.6
MW (Da)
4.22
ALogP
6
HBA
3
HBD
117.4
PSA (Ų)
0.44
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C29H37N5O3
MW 503.65
Aromatic Rings 2
Heavy Atoms 37
NP-Likeness -1.14

Activity Summary

IC50 12 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BT-474
CHEMBL614529
 IC50 10.0 10.0 0.1 1
SK-MEL-28
CHEMBL614919
 IC50 9.52 9.52 0.3 1
NCI-H1975
CHEMBL614348
 IC50 9.15 9.15 0.7 1
MCF7
CHEMBL387
 IC50 8.39 8.39 4.1 1
A549
CHEMBL392
 IC50 8.37 8.37 4.3 1
HN5
CHEMBL614828
 IC50 8.26 8.26 5.5 1
COLO 205
CHEMBL614561
 IC50 7.94 7.94 11.6 1
MDA-MB-453
CHEMBL614334
 IC50 7.8 7.8 16.0 1
NCI-N87
CHEMBL614197
 IC50 7.66 7.66 21.8 1
Heat shock protein HSP90
CHEMBL2095165
 IC50 7.62 7.435 24.0 2
MKN-45
CHEMBL614354
 IC50 7.34 7.34 45.5 1

Pharmacokinetic Data

Parameter Value Units Species
CL 15.33 mL.min-1.kg-1 Rattus norvegicus
F 30.0 % Rattus norvegicus
T1/2 1.4 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BT-474 IC50 = 0.1 nM 10.0 Antiproliferative activity against human BT474 cells overexpressing Her2 after 4... 22877636
SK-MEL-28 IC50 = 0.3 nM 9.52 Antiproliferative activity against human SK-MEL-28 cells overexpressing Braf aft... 22877636
NCI-H1975 IC50 = 0.7 nM 9.15 Antiproliferative activity against human NCI-H1975 cells overexpressing EGFR aft... 22877636
MCF7 IC50 = 4.1 nM 8.39 Antiproliferative activity against human MCF7 cells overexpressing PI3K after 48... 22877636
A549 IC50 = 4.3 nM 8.37 Antiproliferative activity against human A549 cells overexpressing Kras after 48... 22877636
HN5 IC50 = 5.5 nM 8.26 Antiproliferative activity against human HN5 cells overexpressing EGFR after 48 ... 22877636
COLO 205 IC50 = 11.6 nM 7.94 Antiproliferative activity against human COLO205 cells overexpressing Braf after... 22877636
MDA-MB-453 IC50 = 16.0 nM 7.8 Antiproliferative activity against human MDA-MB-453 cells overexpressing Her2 af... 22877636
NCI-N87 IC50 = 21.8 nM 7.66 Antiproliferative activity against human NCI-N87 cells overexpressing Her2 after... 22877636
Heat shock protein HSP90 IC50 = 24.0 nM 7.62 Displacement of biotinylated geldanamycin from human His-tagged Hsp90 by TR-FRET... 22877636
MKN-45 IC50 = 45.5 nM 7.34 Antiproliferative activity against human MKN45 cells overexpressing MET after 48... 22877636
Heat shock protein HSP90 IC50 = 56.0 nM 7.25 Inhibition of Hsp90 in human NCI-N87 cells assessed as Her2 degradation after 24... 22877636

Literature References

PubMed DOI Target Context # Activities
22877636 10.1016/j.bmcl.2012.07.052 Mus musculus 6
22877636 10.1016/j.bmcl.2012.07.052 Rattus norvegicus 4
22877636 10.1016/j.bmcl.2012.07.052 NCI-N87 4
22877636 10.1016/j.bmcl.2012.07.052 Plasma 3
22877636 10.1016/j.bmcl.2012.07.052 ADMET 3
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
22877636 10.1016/j.bmcl.2012.07.052 Heat shock protein HSP90 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
22877636 10.1016/j.bmcl.2012.07.052 MCF7 1
22877636 10.1016/j.bmcl.2012.07.052 NCI-H1975 1
22877636 10.1016/j.bmcl.2012.07.052 HN5 1
22877636 10.1016/j.bmcl.2012.07.052 SK-MEL-28 1
22877636 10.1016/j.bmcl.2012.07.052 COLO 205 1
22877636 10.1016/j.bmcl.2012.07.052 MKN-45 1
22877636 10.1016/j.bmcl.2012.07.052 MDA-MB-453 1
22877636 10.1016/j.bmcl.2012.07.052 BT-474 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
22877636 10.1016/j.bmcl.2012.07.052 A549 1
22877636 10.1016/j.bmcl.2012.07.052 MDCK 1

Data from ChEMBL 36 via Core Engine