SCHEMBL316413

SCHEMBL316413

O=C(c1cc(F)cc(Cl)c1)N1CCC(c2nnc(Cn3nccn3)n2-c2ccc(Cl)cc2)CC1

nearest known ligand 0.42

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
MGLL Q99685 5/20 0.42
AVPR1A P37288 3/20 0.40
KCNK3 O14649 2/20 0.38
KCNK9 Q9NPC2 2/20 0.38
HSD11B1 P28845 2/20 0.37
AKR1C3 P42330 1/20 0.37
PDE2A O00408 1/20 0.37
HSP90AA1 P07900 1/20 0.36
GRM5 P41594 1/20 0.36
KCNH2 Q12809 1/20 0.36
LSS P48449 1/20 0.35
EGLN1 Q9GZT9 1/20 0.35

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
SCHEMBL314612 0.96 MGLL (0.43) MGLLAVPR1AKCNK3KCNK9HSD11B1
SCHEMBL315444 0.90 MGLL (0.51) MGLLAVPR1AKCNK3KCNK9HSD11B1
SCHEMBL314967 0.89 AKR1C3 (0.45) MGLLAVPR1AKCNK3KCNK9AKR1C3
SCHEMBL315548 0.88 MGLL (0.41) MGLLAVPR1AHSD11B1
SCHEMBL316211 0.88 AVPR1A (0.49) MGLLAVPR1AHSD11B1EGLN1
SCHEMBL10189997 0.86 AVPR1A (0.47) MGLLAVPR1AKCNK3KCNK9HSD11B1
SCHEMBL314899 0.86 AVPR1A (0.43) MGLLAVPR1APDE2AKCNH2
SCHEMBL315732 0.85 MGLL (0.52) MGLLAVPR1AHSD11B1AKR1C3LSS
SCHEMBL315469 0.84 AKR1C3 (0.41) MGLLAVPR1AKCNK3KCNK9HSD11B1
SCHEMBL316326 0.83 MGLL (0.53) MGLLAVPR1AKCNK3KCNK9HSD11B1

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 12 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100317652-A1 Compounds Useful In Therapy PFIZER INC 2010-12-16 US claimed
US-7745630-B2 Triazolyl piperidine arginine vasopressin receptor modulators BRYANS JUSTIN STEPHEN 2010-06-29 US claimed
JP-2007515468-A 2007-06-14 JP claimed
EP-1701959-A1 TRIAZOLE DERIVATIVES AS VASOPRESSIN ANTAGONISTS Pfizer Limited (GB) 2006-09-20 EP claimed
WO-2005063754-A1 TRIAZOLE DERIVATIVES AS VASOPRESSIN ANTAGONISTS PFIZER LIMITED (GB) 2005-07-14 WO claimed
US-20050154024-A1 Compounds useful in therapy PFIZER INC 2005-07-14 US claimed
US-8093400-B2 Compounds useful in therapy PFIZER INC. (US) 2012-01-10 US disclosed
US-20100317652-A1 Compounds Useful In Therapy PFIZER INC 2010-12-16 US disclosed
US-7745630-B2 Triazolyl piperidine arginine vasopressin receptor modulators BRYANS JUSTIN STEPHEN 2010-06-29 US disclosed
EP-1701959-A1 TRIAZOLE DERIVATIVES AS VASOPRESSIN ANTAGONISTS Pfizer Limited (GB) 2006-09-20 EP disclosed
WO-2005063754-A1 TRIAZOLE DERIVATIVES AS VASOPRESSIN ANTAGONISTS PFIZER LIMITED (GB) 2005-07-14 WO disclosed
US-20050154024-A1 Compounds useful in therapy PFIZER INC 2005-07-14 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-20050154024-A1 Compounds useful in therapy PTGER4, PTGER3, ALOX5 MGLL 2004/4885AVPR1A 533/4885KCNK3 2187/4885
US-20100317652-A1 Compounds Useful In Therapy AVPR1A, AVPR1B, AVPR2 MGLL 4089/4885AVPR1A 1/4885KCNK3 171/4885

“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.