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Compound Detail

CHEMBL136737

NIMUSTINE
🧪 Phase II
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🧪 Phase II
Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL136737
Name NIMUSTINE
Phase Phase II
Structure Type MOL
InChI Key VFEDRRNHLBGPNN-UHFFFAOYSA-N

Known Names

Nimustina Nimustine NSC-758675
1
Targets
11
Activities
1
Assay Types
0
PK Parameters
19
Publications
3
Known Names
2
Indications
1
Mechanisms

Molecular Properties

272.7
MW (Da)
0.80
ALogP
6
HBA
2
HBD
113.6
PSA (Ų)
0.47
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product
USAN Stem -mustine

Extended Properties

Molecular Formula C9H13ClN6O2
MW 272.70
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -0.73

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
DNA disrupting agent DISRUPTING AGENT DNA ✓ ✓

Indications

Glioblastoma Neoplasms

ATC Classification

L01AD06
nimustine
Level 1: ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
Level 2: ANTINEOPLASTIC AGENTS

Activity Summary

IC50 11 meas. best 6.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.08 6.08 840.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 840.0 nM 6.08 Cytotoxicity against human U87MG cells after 72 hrs by MTT assay 20184290

Literature References

PubMed DOI Target Context # Activities
15646539 10.1016/s0399-8320(04)95062-2 Unchecked 11
15646539 10.1016/s0399-8320(04)95062-2 NON-PROTEIN TARGET 8
27041398 10.1016/j.bmc.2016.03.041 NON-PROTEIN TARGET 6
28197307 10.1021/acsmedchemlett.6b00358 NON-PROTEIN TARGET 5
7069723 10.1021/jm00346a021 ADMET 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
7069723 10.1021/jm00346a021 L1210 4
27041398 10.1016/j.bmc.2016.03.041 Calf thymus DNA 3
27041398 10.1016/j.bmc.2016.03.041 Unchecked 3
28197307 10.1021/acsmedchemlett.6b00358 Methylated-DNA--protein-cysteine methyltransferase 2
28197307 10.1021/acsmedchemlett.6b00358 Unchecked 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B1 1
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B3 1
20184290 10.1021/np9007188 NON-PROTEIN TARGET 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
18834112 10.1021/jm800656v Amine oxidase [flavin-containing] A 1

Data from ChEMBL 36 via Core Engine