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Compound Detail

CHEMBL1917878

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O=C(N[C@@H]1c2ccccc2-c2c(-c3nc4cnccc4[nH]3)cccc21)c1ccnc2[nH]ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1917878
Phase Preclinical
Structure Type MOL
InChI Key UIRMQSUQFQMQHL-XMMPIXPASA-N
12
Targets
13
Activities
2
Assay Types
1
PK Parameters
13
Publications
0
Known Names

Molecular Properties

442.5
MW (Da)
5.00
ALogP
4
HBA
3
HBD
99.3
PSA (Ų)
0.36
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H18N6O
MW 442.48
Aromatic Rings 6
Heavy Atoms 34
NP-Likeness -0.79

Activity Summary

IC50 12 meas. best 7.7
Kd 1 meas. best 9.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Heat shock protein HSP 90-beta
CHEMBL4303
 Kd 9.46 9.46 0.3 1
HT-29
CHEMBL384
 IC50 7.7 7.7 20.0 1
HCT-116
CHEMBL394
 IC50 7.52 7.52 30.0 1
Heat shock protein HSP 90-beta
CHEMBL4303
 IC50 7.52 7.52 30.0 1
B16-F10
CHEMBL612656
 IC50 7.52 7.52 30.0 1
SK-BR-3
CHEMBL613834
 IC50 7.52 7.52 30.0 1
HL-60
CHEMBL383
 IC50 7.4 7.4 40.0 1
MX1
CHEMBL613704
 IC50 7.35 7.35 45.0 1
CCRF-CEM
CHEMBL382
 IC50 7.1 7.1 80.0 1
PC-3
CHEMBL390
 IC50 7.1 7.1 80.0 1
NCI-H460
CHEMBL396
 IC50 6.96 6.96 110.0 1
HCT-15
CHEMBL612263
 IC50 6.48 6.48 330.0 1
Unchecked
CHEMBL612545
 IC50 6.31 6.31 490.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ka 6.7 10'4/M/s Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Heat shock protein HSP 90-beta Kd = 0.35 nM 9.46 Binding affinity to human Hsp90beta after overnight incubation by fluorescence p... 21972823
HT-29 IC50 = 20.0 nM 7.7 Antiproliferative activity against human HT-29 21972823
Heat shock protein HSP 90-beta IC50 = 30.0 nM 7.52 Inhibition of HSP90beta in human SKBR3 cells assessed as down regulation of HER2... 21972823
SK-BR-3 IC50 = 30.0 nM 7.52 Antiproliferative activity against human SKBR3 21972823
HCT-116 IC50 = 30.0 nM 7.52 Antiproliferative activity against human HCT116 21972823
B16-F10 IC50 = 30.0 nM 7.52 Antiproliferative activity against mouse B16F10 21972823
HL-60 IC50 = 40.0 nM 7.4 Antiproliferative activity against human HL60 21972823
MX1 IC50 = 45.0 nM 7.35 Antiproliferative activity against human MX1 21972823
PC-3 IC50 = 80.0 nM 7.1 Antiproliferative activity against human PC3 21972823
CCRF-CEM IC50 = 80.0 nM 7.1 Antiproliferative activity against human CEM 21972823
NCI-H460 IC50 = 110.0 nM 6.96 Antiproliferative activity against human NCI-H460 21972823
HCT-15 IC50 = 330.0 nM 6.48 Antiproliferative activity against human HCT15 21972823
Unchecked IC50 = 490.0 nM 6.31 Inhibition of yeast Hsp82 assessed as decrease in ATPase activity after 60 mins ... 21972823

Literature References

PubMed DOI Target Context # Activities
21972823 10.1021/jm200784m Heat shock protein HSP 90-beta 5
21972823 10.1021/jm200784m P388 2
21972823 10.1021/jm200784m Unchecked 1
21972823 10.1021/jm200784m SK-BR-3 1
21972823 10.1021/jm200784m MX1 1
21972823 10.1021/jm200784m HCT-116 1
21972823 10.1021/jm200784m HCT-15 1
21972823 10.1021/jm200784m PC-3 1
21972823 10.1021/jm200784m NCI-H460 1
21972823 10.1021/jm200784m HT-29 1
21972823 10.1021/jm200784m B16-F10 1
21972823 10.1021/jm200784m CCRF-CEM 1
21972823 10.1021/jm200784m HL-60 1

Data from ChEMBL 36 via Core Engine