SCHEMBL2168485

SCHEMBL2168485

CNC(=O)[C@@H](C)NCc1ccc(OCc2ccccc2Cl)cc1.CS(=O)(=O)O

nearest known ligand 0.53

Known targets — ChEMBL curated mechanism

ABL1ADRA1AADRA1BADRA1DADRA2AADRA2BADRA2CADRB2AGTR1BCL2BCL2A1BCL2L1BCL2L10BCL2L2BCRBRAFCHRM1CHRNA10CHRNA9DRD1DRD2DRD3DRD4DRD5EGFRF2FLT1FLT4GCKGHSRGNRHRGRIN1GRIN2AGRIN2BGRIN2CGRIN2DGRIN3AGRIN3BHTR1AHTR1BHTR1DHTR2AHTR2CHTR3AIDH2KDRKITMAOBMCL1MTTPPP4HBPDGFRBPIK3CAPIK3CBPIK3CDPIK3CGPIK3R1PIK3R2PIK3R3PIK3R5PIKFYVEROCK1ROCK2SLC18A2SLC6A2SLC6A3SLC6A4TACR1TUBA1ATUBA1BTUBA1CTUBA3CTUBA3ETUBA4ATUBBTUBB1TUBB2ATUBB2BTUBB3TUBB4ATUBB4BTUBB6TUBB8gyrAgyrBparCparEpol

The experimentally established mechanism targets of None. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
MAOB known ✓ P27338 5/20 0.49
SCN9A Q15858 2/20 0.53
TP53 P04637 1/20 0.53
GAA P10253 1/20 0.53
MAPT P10636 1/20 0.53
CYP1A2 P05177 1/20 0.53
CYP3A4 P08684 1/20 0.53
CYP2D6 P10635 1/20 0.53
CYP2C19 P33261 1/20 0.53
MAOA P21397 2/20 0.49
LMNA P02545 1/20 0.48
NR4A2 P43354 1/20 0.47
MEN1 O00255 1/20 0.46
KMT2A Q03164 1/20 0.46
KDM4E B2RXH2 1/20 0.44
ALDH1A1 P00352 1/20 0.44

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL2168493 1.00 SCN9A (0.53) SCN9ATP53GAAMAPTCYP1A2
SCHEMBL2167254 0.96 SCN9A (0.57) SCN9ATP53GAAMAPTCYP1A2
SCHEMBL2167250 0.96 SCN9A (0.57) SCN9ATP53GAAMAPTCYP1A2
SCHEMBL2828868 0.96 SCN9A (0.57) SCN9ATP53GAAMAPTCYP1A2
SCHEMBL966440 0.83 SCN9A (0.75) SCN9ATP53GAAMAPTMAOB
SCHEMBL2187391 0.83 SCN9A (0.75) SCN9ATP53GAAMAPTMAOB
SCHEMBL2186343 0.83 SCN9A (0.75) SCN9ATP53GAAMAPTMAOB
SCHEMBL1069207 0.83 TP53 (0.55) SCN9ATP53GAAMAPTCYP1A2
SCHEMBL7397891 0.83 TP53 (0.55) SCN9ATP53GAAMAPTCYP1A2
SCHEMBL3289301 0.82 SCN9A (0.77) SCN9AMAOBMAOA

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 4 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20110184068-A1 USE OF (HALOBENZYLOXY) BENZYLAMINO-PROPANAMIDES FOR THE MANUFACTURE OF MEDICAMENTS ACTIVE AS SODIUM AND/OR CALCIUM CHANNEL SELECTIVE MODULATORS NEWRON PHARMACEUTICALS S.P.A. (IT) 2011-07-28 US disclosed
EP-1809271-B9 USE OF (R)-(HALOBENZYLOXY) BENZYLAMINO-PROPANAMIDES AS SODIUM AND/OR CALCIUM CHANNEL SELECTIVE MODULATORS NEWRON PHARM SPA (IT) 2010-09-22 EP disclosed
EP-1809271-B1 USE OF (R)-(HALOBENZYLOXY) BENZYLAMINO-PROPANAMIDES AS SODIUM AND/OR CALCIUM CHANNEL SELECTIVE MODULATORS NEWRON PHARM SPA (IT) 2010-06-16 EP disclosed
US-20080096965-A1 (Halobenzyloxy) Benzylamino-Propanamides as Sodium and/or Calcium Channel Selective Modulators NEWRON PHARMACEUTICALS S.P.A. (IT) 2008-04-24 US disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (2 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20110184068-A1 USE OF (HALOBENZYLOXY) BENZYLAMINO-PROPANAMIDES FOR THE MANUFACTURE OF MEDICAMENTS ACTIVE AS SODIUM AND/OR CALCIUM CHANNEL SELECTIVE MODULATORS TRPV1, CACNA1E, CACNA1B MAOB 960/4885SCN9A 114/4885TP53 4766/4885
US-20080096965-A1 (Halobenzyloxy) Benzylamino-Propanamides as Sodium and/or Calcium Channel Selective Modulators CACNA1E, TRPV1, KCNN2 MAOB 1870/4885SCN9A 111/4885TP53 4643/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.