SCHEMBL315724

SCHEMBL315724

Clc1ccc(-n2c(Cn3nccn3)nnc2C2CCNCC2)cc1

nearest known ligand 0.45

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
KCNH2 Q12809 5/20 0.45
AVPR1A P37288 4/20 0.43
MAPKAPK2 P49137 2/20 0.37
HTR6 P50406 1/20 0.36
HTR3A P46098 2/20 0.35
SOS1 Q07889 1/20 0.34
HTR3E A5X5Y0 1/20 0.33
HTR3B O95264 1/20 0.33
ADRB1 P08588 1/20 0.33
HTR3D Q70Z44 1/20 0.33
HTR3C Q8WXA8 1/20 0.33
SIGMAR1 Q99720 1/20 0.33
PLAT P00750 1/20 0.32
MAPT P10636 2/20 0.32
KDM4E B2RXH2 1/20 0.32
ALDH1A1 P00352 1/20 0.32
GLA P06280 1/20 0.32
GAA P10253 1/20 0.32
HPGD P15428 1/20 0.32

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
SCHEMBL317011 0.86 AVPR1A (0.38) KCNH2AVPR1AMAPKAPK2HTR6PLAT
SCHEMBL3239229 0.81 CYP1A2 (0.50) KCNH2AVPR1AMAPTALDH1A1
SCHEMBL10189996 0.80 MAPK11 (0.44) KCNH2AVPR1AMAPTALDH1A1
SCHEMBL316950 0.80 OXTR (0.44) KCNH2AVPR1AHTR6HTR3ASOS1
SCHEMBL314967 0.79 AKR1C3 (0.45) AVPR1AMAPT
SCHEMBL5006691 0.79 AVPR1A (0.71) AVPR1A
SCHEMBL8284415 0.78 P2RX7 (0.43) KCNH2AVPR1AHTR6HTR3AMAPT
SCHEMBL25194514 0.77 AVPR1A (0.54) KCNH2AVPR1A
SCHEMBL25204782 0.77 AVPR1A (0.54) KCNH2AVPR1A
SCHEMBL25194515 0.77 AVPR1A (0.54) KCNH2AVPR1A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8093400-B2 Compounds useful in therapy PFIZER INC. (US) 2012-01-10 US disclosed
US-8093400-B2 Compounds useful in therapy PFIZER INC. (US) 2012-01-10 US disclosed
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-20100317652-A1 Compounds Useful In Therapy PFIZER INC 2010-12-16 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
US-7745630-B2 Triazolyl piperidine arginine vasopressin receptor modulators BRYANS JUSTIN STEPHEN 2010-06-29 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
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 KCNH2 3025/4885AVPR1A 533/4885MAPKAPK2 4280/4885
US-20100317652-A1 Compounds Useful In Therapy AVPR1A, AVPR1B, AVPR2 KCNH2 62/4885AVPR1A 1/4885MAPKAPK2 3438/4885

“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.