SCHEMBL12024152

SCHEMBL12024152

CNC(=O)C1CCC(Cn2c(SCc3ccccc3)nc3ccccc3c2=O)CC1

nearest known ligand 0.58

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ HTT P42858 4/20 0.58
▸ ATM Q13315 1/20 0.58
▸ ALDH1A1 P00352 8/20 0.55
▸ NPSR1 Q6W5P4 3/20 0.55
▸ CYP3A4 P08684 3/20 0.55
▸ CYP2C9 P11712 3/20 0.55
▸ CYP2C19 P33261 3/20 0.55
▸ TP53 P04637 2/20 0.55
▸ TSHR P16473 2/20 0.55
▸ TDP1 Q9NUW8 2/20 0.55
▸ L3MBTL1 Q9Y468 1/20 0.55
▸ LMNA P02545 3/20 0.54
▸ HIF1A Q16665 2/20 0.54
▸ CYP1A2 P05177 2/20 0.51
▸ CYP2D6 P10635 1/20 0.51
▸ KMT2A Q03164 2/20 0.50
▸ MEN1 O00255 1/20 0.50
▸ USP2 O75604 1/20 0.49
▸ PLA2G1B P04054 1/20 0.49
▸ ATG4B Q9Y4P1 1/20 0.49

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
SCHEMBL2357637 0.90 CYP3A4 (0.61) HTTATMALDH1A1NPSR1CYP3A4
SCHEMBL2354757 0.88 KMT2A (0.58) HTTATMALDH1A1NPSR1CYP3A4
SCHEMBL24533635 0.87 CYP3A4 (0.60) HTTATMALDH1A1NPSR1CYP3A4
SCHEMBL2355147 0.83 LMNA (0.44) ALDH1A1CYP3A4CYP2C9CYP2C19TP53
SCHEMBL18568687 0.82 CYP3A4 (0.54) HTTATMALDH1A1NPSR1CYP3A4
SCHEMBL24533634 0.79 TSHR (0.81) HTTALDH1A1NPSR1CYP3A4CYP2C9
SCHEMBL24533631 0.79 TSHR (0.70) HTTATMALDH1A1NPSR1CYP3A4
SCHEMBL3867743 0.78 KMT2A (0.59) HTTALDH1A1NPSR1CYP3A4CYP2C9
SCHEMBL3868593 0.77 TNKS (0.56) HTTATMALDH1A1CYP3A4CYP2C9
SCHEMBL2357150 0.77 MAPT (0.47) TP53TSHRTDP1LMNAKMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-3135672-B9 COMPOSITIONS AND METHODS FOR TREATING ALCOHOL USE DISORDERS, PAIN AND OTHER DISEASES VM DISCOVERY INC (US) 2020-05-20 — — EP disclosed
EP-3135672-B1 COMPOSITIONS AND METHODS FOR TREATING ALCOHOL USE DISORDERS, PAIN AND OTHER DISEASES VM DISCOVERY INC (US) 2020-02-19 — — EP disclosed
EP-3135672-B1 COMPOSITIONS AND METHODS FOR TREATING ALCOHOL USE DISORDERS, PAIN AND OTHER DISEASES VM DISCOVERY INC (US) 2020-02-19 — — EP disclosed
EP-3135672-A1 COMPOSITIONS AND METHODS FOR TREATING ALCOHOL USE DISORDERS, PAIN AND OTHER DISEASES VM Discovery, Inc. (US) 2017-03-01 — — EP disclosed
EP-3135672-A1 COMPOSITIONS AND METHODS FOR TREATING ALCOHOL USE DISORDERS, PAIN AND OTHER DISEASES VM Discovery, Inc. (US) 2017-03-01 — — EP disclosed
EP-2356109-B1 COMPOSITIONS AND METHODS FOR TREATING ALCOHOL USE DISORDERS, PAIN AND OTHER DISEASES VM DISCOVERY INC (US) 2016-12-07 — — EP disclosed
US-8729081-B2 Compositions and methods for treating alcohol use disorders, pain and other diseases VM DISCOVERY INC. (US) 2014-05-20 — — US disclosed
US-8729081-B2 Compositions and methods for treating alcohol use disorders, pain and other diseases VM DISCOVERY INC. (US) 2014-05-20 — — US disclosed
US-20110301149-A1 COMPOSITIONS AND METHODS FOR TREATING ALCOHOL USE DISORDERS, PAIN AND OTHER DISEASES VM DISCOVERY INC. (US) 2011-12-08 — — US disclosed
US-20110301149-A1 COMPOSITIONS AND METHODS FOR TREATING ALCOHOL USE DISORDERS, PAIN AND OTHER DISEASES VM DISCOVERY INC. (US) 2011-12-08 — — US disclosed
WO-2010042925-A2 COMPOSITIONS AND METHODS FOR TREATING ALCOHOL USE DISORDERS, PAIN AND OTHER DISEASES VM DISCOVERY INC. (US) 2010-04-15 — — WO 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 (1 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-20110301149-A1 COMPOSITIONS AND METHODS FOR TREATING ALCOHOL USE DISORDERS, PAIN AND OTHER DISEASES PRKCH, PRKCG, PRKCQ HTT 4177/4885ATM 1929/4885ALDH1A1 886/4885

“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.

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