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Compound Detail

CHEMBL180127

SALUBRINAL
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O=C(/C=C/c1ccccc1)NC(NC(=S)Nc1cccc2cccnc12)C(Cl)(Cl)Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL180127
Name SALUBRINAL
Phase Preclinical
Structure Type MOL
InChI Key LCOIAYJMPKXARU-VAWYXSNFSA-N
208
Targets
357
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

479.8
MW (Da)
5.05
ALogP
3
HBA
3
HBD
66.0
PSA (Ų)
0.21
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H17Cl3N4OS
MW 479.82
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.21

Activity Summary

IC50 356 meas. best 5.47
EC50 1 meas. best 4.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LP-1
CHEMBL2366066
 IC50 5.47 5.47 3371.1 1
697
CHEMBL2366253
 IC50 5.4 5.4 3987.9 1
ALL-PO
CHEMBL2366294
 IC50 5.39 5.39 4086.6 1
ML-2
CHEMBL614356
 IC50 5.34 5.34 4618.3 1
LB2241-RCC
CHEMBL2366330
 IC50 5.3 5.3 4985.7 1
Becker
CHEMBL2366230
 IC50 5.24 5.24 5794.0 1
NEC8
CHEMBL2366340
 IC50 5.22 5.22 6053.3 1
Daudi
CHEMBL614281
 IC50 5.2 5.2 6337.0 1
MHH-PREB-1
CHEMBL2366127
 IC50 5.17 5.17 6788.2 1
NCI-H510A
CHEMBL2366332
 IC50 5.15 5.15 7035.4 1
NCI-H720
CHEMBL2366105
 IC50 5.12 5.12 7572.7 1
MRK-nu-1
CHEMBL2366325
 IC50 5.11 5.11 7751.7 1
LB2518-MEL
CHEMBL2366335
 IC50 5.1 5.1 7973.3 1
BE-13
CHEMBL2366303
 IC50 5.08 5.08 8268.4 1
A3-KAW
CHEMBL2366273
 IC50 5.07 5.07 8432.9 1
ST486
CHEMBL2366293
 IC50 5.07 5.07 8536.8 1
ES8
CHEMBL2366069
 IC50 5.06 5.06 8643.4 1
HT
CHEMBL2366130
 IC50 5.05 5.05 8941.9 1
HAL-01
CHEMBL2366142
 IC50 5.03 5.03 9315.0 1
EB-3
CHEMBL2366369
 IC50 5.02 5.02 9625.7 1
BL-41
CHEMBL2366173
 IC50 5.01 5.01 9780.5 1
EW-1
CHEMBL2366364
 IC50 5.01 5.01 9712.4 1
Ramos-2G6-4C10
CHEMBL2366170
 IC50 5.0 5.0 9903.1 1
DOHH-2
CHEMBL2366181
 IC50 4.99 4.99 10226.2 1
MONO-MAC-6
CHEMBL2366062
 IC50 4.98 4.98 10548.2 1
NKM-1
CHEMBL2366133
 IC50 4.97 4.97 10619.6 1
HEL
CHEMBL613888
 IC50 4.97 4.97 10625.2 1
8-MG-BA
CHEMBL2366115
 IC50 4.96 4.96 10999.9 1
K562
CHEMBL385
 IC50 4.96 4.96 11019.1 1
MC116
CHEMBL2366256
 IC50 4.95 4.95 11207.3 1
TE-12
CHEMBL2366278
 IC50 4.95 4.95 11335.7 1
HC-1
CHEMBL2366299
 IC50 4.95 4.95 11154.7 1
LXF-289 cell line
CHEMBL614107
 IC50 4.95 4.95 11154.7 1
BV-173
CHEMBL2366145
 IC50 4.94 4.94 11502.1 1
NCCIT
CHEMBL1075511
 IC50 4.93 4.93 11603.9 1
IST-SL2
CHEMBL2366101
 IC50 4.93 4.93 11770.4 1
CESS
CHEMBL2366361
 IC50 4.93 4.93 11666.2 1
HuTu80
CHEMBL614582
 IC50 4.93 4.93 11670.4 1
HCC1599
CHEMBL2366063
 IC50 4.92 4.92 12109.4 1
ATN-1
CHEMBL2366277
 IC50 4.92 4.92 12022.6 1
NTERA-2-cl-D1
CHEMBL614206
 IC50 4.89 4.89 12888.8 1
EVSA-T
CHEMBL614295
 IC50 4.89 4.89 12920.4 1
KMOE-2
CHEMBL2366347
 IC50 4.88 4.88 13109.2 1
HL-60
CHEMBL383
 IC50 4.88 4.88 13330.8 1
NALM-6
CHEMBL614187
 IC50 4.88 4.88 13093.0 1
D-542MG
CHEMBL2366208
 IC50 4.87 4.87 13430.6 1
L-363
CHEMBL2366267
 IC50 4.87 4.87 13558.3 1
CMK
CHEMBL2366177
 IC50 4.86 4.86 13743.6 1
IMR-5
CHEMBL2366209
 IC50 4.86 4.86 13784.9 1
A101D
CHEMBL2366306
 IC50 4.86 4.86 13820.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LP-1 IC50 = 3371.12 nM 5.47 SANGER: Inhibition of human LP-1 cell growth in a cell viability assay. -
697 IC50 = 3987.88 nM 5.4 SANGER: Inhibition of human 697 cell growth in a cell viability assay. -
ALL-PO IC50 = 4086.55 nM 5.39 SANGER: Inhibition of human ALL-PO cell growth in a cell viability assay. -
ML-2 IC50 = 4618.33 nM 5.34 SANGER: Inhibition of human ML-2 cell growth in a cell viability assay. -
LB2241-RCC IC50 = 4985.72 nM 5.3 SANGER: Inhibition of human LB2241-RCC cell growth in a cell viability assay. -
Becker IC50 = 5794.01 nM 5.24 SANGER: Inhibition of human Becker cell growth in a cell viability assay. -
NEC8 IC50 = 6053.31 nM 5.22 SANGER: Inhibition of human NEC8 cell growth in a cell viability assay. -
Daudi IC50 = 6336.99 nM 5.2 SANGER: Inhibition of human Daudi cell growth in a cell viability assay. -
MHH-PREB-1 IC50 = 6788.17 nM 5.17 SANGER: Inhibition of human MHH-PREB-1 cell growth in a cell viability assay. -
NCI-H510A IC50 = 7035.35 nM 5.15 SANGER: Inhibition of human NCI-H510A cell growth in a cell viability assay. -
NCI-H720 IC50 = 7572.68 nM 5.12 SANGER: Inhibition of human NCI-H720 cell growth in a cell viability assay. -
MRK-nu-1 IC50 = 7751.71 nM 5.11 SANGER: Inhibition of human MRK-nu-1 cell growth in a cell viability assay. -
LB2518-MEL IC50 = 7973.26 nM 5.1 SANGER: Inhibition of human LB2518-MEL cell growth in a cell viability assay. -
BE-13 IC50 = 8268.4 nM 5.08 SANGER: Inhibition of human BE-13 cell growth in a cell viability assay. -
ST486 IC50 = 8536.8 nM 5.07 SANGER: Inhibition of human ST486 cell growth in a cell viability assay. -
A3-KAW IC50 = 8432.89 nM 5.07 SANGER: Inhibition of human A3-KAW cell growth in a cell viability assay. -
ES8 IC50 = 8643.39 nM 5.06 SANGER: Inhibition of human ES8 cell growth in a cell viability assay. -
HT IC50 = 8941.85 nM 5.05 SANGER: Inhibition of human HT cell growth in a cell viability assay. -
HAL-01 IC50 = 9315.05 nM 5.03 SANGER: Inhibition of human HAL-01 cell growth in a cell viability assay. -
EB-3 IC50 = 9625.72 nM 5.02 SANGER: Inhibition of human EB-3 cell growth in a cell viability assay. -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL1201861 EB-3 1
- 10.6019/CHEMBL1201861 DJM-1 1
- 10.6019/CHEMBL1201861 DG-75 1
- 10.6019/CHEMBL1201861 COLO-800 1
- 10.6019/CHEMBL1201861 A498 1
- 10.6019/CHEMBL1201861 ECC4 1
- 10.6019/CHEMBL1201861 ECC12 1
- 10.6019/CHEMBL1201861 EC-GI-10 1
- 10.6019/CHEMBL1201861 EB2 1
16002288 10.1016/j.bmcl.2005.05.120 PC-12 1
- 10.6019/CHEMBL1201861 ES3 1
- 10.6019/CHEMBL1201861 ES5 1
- 10.6019/CHEMBL1201861 ES4 1
- 10.6019/CHEMBL1201861 ES1 1
- 10.6019/CHEMBL1201861 EM-2 1
- 10.6019/CHEMBL1201861 EKVX 1
- 10.6019/CHEMBL1201861 DU-4475 1
- 10.6019/CHEMBL1201861 Daudi 1

Data from ChEMBL 36 via Core Engine