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Compound Detail

CHEMBL1801035

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CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N4)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC3=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1801035
Phase Preclinical
Structure Type BOTH
InChI Key GJWNMRIDLQWOGO-BDWAEGHXSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

2959.4
MW (Da)

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C122H184N34O40S6
MW 2959.41

Activity Summary

IC50 9 meas. best 5.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 5.58 5.58 2630.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.58 5.58 2630.0 3
U-937
CHEMBL612794
 IC50 5.58 5.58 2630.0 1
U-937/GTB
CHEMBL612795
 IC50 5.58 5.58 2630.0 1
R1
CHEMBL614383
 IC50 5.58 5.58 2630.0 1
ACHN
CHEMBL614519
 IC50 5.58 5.58 2630.0 1
RPMI-8226
CHEMBL614882
 IC50 5.58 5.58 2630.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RPMI-8226 IC50 = 2630.0 nM 5.58 Cytotoxicity against human RPMI8226/S cells after 72 hrs by fluorometric microcu... 20718473
NON-PROTEIN TARGET IC50 = 2630.0 nM 5.58 Cytotoxicity against human 8226/DOX40 cells after 72 hrs by fluorometric microcu... 20718473
NON-PROTEIN TARGET IC50 = 2630.0 nM 5.58 Cytotoxicity against human 8226/LR-5 cells after 72 hrs by fluorometric microcul... 20718473
U-937/GTB IC50 = 2630.0 nM 5.58 Cytotoxicity against human U937/GTB cells after 72 hrs by fluorometric microcult... 20718473
U-937 IC50 = 2630.0 nM 5.58 Cytotoxicity against human vincristine-resistant U937 cells after 72 hrs by fluo... 20718473
ACHN IC50 = 2630.0 nM 5.58 Cytotoxicity against human ACHN cells after 72 hrs by fluorometric microculture ... 20718473
CCRF-CEM IC50 = 2630.0 nM 5.58 Cytotoxicity against human CCRF-CEM cells after 72 hrs by fluorometric microcult... 20718473
NON-PROTEIN TARGET IC50 = 2630.0 nM 5.58 Cytotoxicity against human CEM/VM1 cells after 72 hrs by fluorometric microcultu... 20718473
R1 IC50 = 2630.0 nM 5.58 Cytotoxicity against mouse R1 cells after 72 hrs by fluorometric microculture cy... 20718473

Literature References

PubMed DOI Target Context # Activities
20718473 10.1021/np1000413 NON-PROTEIN TARGET 3
20718473 10.1021/np1000413 RPMI-8226 1
20718473 10.1021/np1000413 U-937/GTB 1
20718473 10.1021/np1000413 U-937 1
20718473 10.1021/np1000413 ACHN 1
20718473 10.1021/np1000413 CCRF-CEM 1
20718473 10.1021/np1000413 R1 1

Data from ChEMBL 36 via Core Engine