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Compound Detail

CHEMBL78126

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COc1cc(CCc2ccc3ccccc3c2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL78126
Phase Preclinical
Structure Type MOL
InChI Key LXLRBXQETIBITH-UHFFFAOYSA-N
8
Targets
19
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

322.4
MW (Da)
4.65
ALogP
3
HBA
0
HBD
27.7
PSA (Ų)
0.66
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22O3
MW 322.40
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness 0.16

Activity Summary

IC50 19 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 6.52 6.5125 300.0 4
P388
CHEMBL389
 IC50 6.52 6.5125 300.0 4
A549
CHEMBL392
 IC50 6.52 6.5125 300.0 4
Unchecked
CHEMBL612545
 IC50 6.52 6.52 300.0 1
SK-MEL-28
CHEMBL614919
 IC50 6.52 6.51 302.0 3
HL-60
CHEMBL383
 IC50 6.51 6.51 310.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.51 6.51 310.0 1
HCT-116
CHEMBL394
 IC50 6.51 6.51 310.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 300.0 nM 6.52 Compound was tested for inhibition of cell growth of A-549 cells -
HT-29 IC50 = 300.0 nM 6.52 Compound was tested for inhibition of cell growth of HT-29 cells -
Unchecked IC50 = 300.0 nM 6.52 Compound was tested for inhibition of cell growth of MEL-28 cells -
P388 IC50 = 302.0 nM 6.52 Antineoplastic activity against P-388 (murine lymphoid neoplasm) cell line. 10476858
A549 IC50 = 302.0 nM 6.52 Antineoplastic activity against A-549 (human lung carcinoma) cell line. 10476858
HT-29 IC50 = 302.0 nM 6.52 Antineoplastic activity against HT-29 (human colon adenocarcinoma) cell line. 10476858
SK-MEL-28 IC50 = 302.0 nM 6.52 Antineoplastic activity against SK-MEL-28 (human melanoma) cell line. 10476858
P388 IC50 = 300.0 nM 6.52 Compound was tested for inhibition of cell growth of P-388 cells -
A549 IC50 = 310.0 nM 6.51 Inhibitory concentration value against human A-549 tumor cell line 15658869
HL-60 IC50 = 310.0 nM 6.51 Inhibitory concentration value against human colon carcinoma H-116 or human canc... 15658869
NON-PROTEIN TARGET IC50 = 310.0 nM 6.51 Inhibitory concentration value against human MEL-28 or human cancer HeLa tumor c... 15658869
HCT-116 IC50 = 310.0 nM 6.51 Inhibitory concentration value against human colon carcinoma H-116 tumor cell li... 15658869
SK-MEL-28 IC50 = 310.0 nM 6.51 Inhibitory concentration value against human MEL-28 tumor cell line 15658869
HT-29 IC50 = 310.0 nM 6.51 Inhibitory concentration value against human colon adenocarcinoma HT-29 tumor ce... 15658869
P388 IC50 = 310.0 nM 6.51 Inhibitory concentration value against murine P-388 tumor cell line 15658869
P388 IC50 = 316.23 nM 6.5 The compound was evaluated for its cytotoxic potency against P388 cell line 11086727
A549 IC50 = 316.23 nM 6.5 The compound was evaluated for its cytotoxic potency against A-549 cell line 11086727
HT-29 IC50 = 316.23 nM 6.5 The compound was evaluated for its cytotoxic potency against HT-29 cell line 11086727
SK-MEL-28 IC50 = 316.23 nM 6.5 The compound was evaluated for its cytotoxic potency against MEL-28 cell line 11086727

Literature References

PubMed DOI Target Context # Activities
10509921 10.1016/s0960-894x(99)00453-9 Leishmania amazonensis 2
10509921 10.1016/s0960-894x(99)00453-9 Leishmania braziliensis 2
10509921 10.1016/s0960-894x(99)00453-9 Leishmania donovani 2
11086727 10.1016/s0960-894x(00)00506-0 SK-MEL-28 1
23416004 10.1016/j.bmcl.2013.01.074 HEK293 1
15658869 10.1021/jm0310737 HCT-116 1
15658869 10.1021/jm0310737 SK-MEL-28 1
15658869 10.1021/jm0310737 HT-29 1
15658869 10.1021/jm0310737 A549 1
15658869 10.1021/jm0310737 P388 1
10476858 10.1016/s0960-894x(99)00370-4 SK-MEL-28 1
10476858 10.1016/s0960-894x(99)00370-4 HT-29 1
10476858 10.1016/s0960-894x(99)00370-4 A549 1
10476858 10.1016/s0960-894x(99)00370-4 P388 1
- 10.1016/0960-894X(95)00008-H P388 1
11086727 10.1016/s0960-894x(00)00506-0 HT-29 1
11086727 10.1016/s0960-894x(00)00506-0 A549 1
11086727 10.1016/s0960-894x(00)00506-0 P388 1
- 10.1016/0960-894X(95)00008-H Unchecked 1
- 10.1016/0960-894X(95)00008-H HT-29 1

Data from ChEMBL 36 via Core Engine