SCHEMBL315463

SCHEMBL315463

O=C(c1cccc(F)c1F)N1CCC(c2nnc(Cn3nccn3)n2-c2ccc(Cl)cc2)CC1

nearest known ligand 0.41

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
AVPR1A P37288 3/20 0.41
HPGD P15428 1/20 0.41
MGLL Q99685 4/20 0.41
MAPT P10636 1/20 0.36
KCNK3 O14649 1/20 0.35
KCNK9 Q9NPC2 1/20 0.35
TP53 P04637 1/20 0.35
THRB P10828 1/20 0.35
UBE2M P61081 1/20 0.35
DCUN1D1 Q96GG9 1/20 0.35
POLB P06746 1/20 0.35
PDE2A O00408 1/20 0.34
HCRTR1 O43613 1/20 0.34
HCRTR2 O43614 1/20 0.34
ALDH1A1 P00352 1/20 0.34
L3MBTL1 Q9Y468 1/20 0.34
CYP2C9 P11712 1/20 0.34
CYP2C19 P33261 1/20 0.34
MAPK14 Q16539 1/20 0.34

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
SCHEMBL315386 0.93 MGLL (0.43) AVPR1AMGLLTP53THRBPOLB
SCHEMBL314899 0.89 AVPR1A (0.43) AVPR1AMGLLMAPTPOLBPDE2A
SCHEMBL316362 0.85 MGLL (0.51) AVPR1AMGLLCYP2C9CYP2C19MAPK14
SCHEMBL315444 0.84 MGLL (0.51) AVPR1AMGLLKCNK3KCNK9UBE2M
SCHEMBL314967 0.84 AKR1C3 (0.45) AVPR1AMGLLMAPTKCNK3KCNK9
SCHEMBL10189997 0.84 AVPR1A (0.47) AVPR1AMGLLMAPTKCNK3KCNK9
SCHEMBL315548 0.83 MGLL (0.41) AVPR1AMGLL
SCHEMBL316211 0.83 AVPR1A (0.49) AVPR1AMGLLTP53ALDH1A1L3MBTL1
SCHEMBL314612 0.83 MGLL (0.43) AVPR1AMGLLKCNK3KCNK9
SCHEMBL315469 0.82 AKR1C3 (0.41) AVPR1AMGLLMAPTKCNK3KCNK9

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 AVPR1A 533/4885HPGD 350/4885MGLL 2004/4885
US-20100317652-A1 Compounds Useful In Therapy AVPR1A, AVPR1B, AVPR2 AVPR1A 1/4885HPGD 486/4885MGLL 4089/4885

“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.