SCHEMBL580339

SCHEMBL580339

COc1ccc(C(C)(C)C)cc1[C@@H](CCNC(C)C)c1ccccc1

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 12/20 0.46
MEN1 O00255 11/20 0.46
OPRD1 P41143 2/20 0.46
OPRM1 P35372 2/20 0.46
NSD2 O96028 1/20 0.46
OPRK1 P41145 1/20 0.46
LMNA P02545 4/20 0.41
CYP3A4 P08684 2/20 0.41
CASR P41180 2/20 0.41
CHRM2 P08172 1/20 0.41
HTR1A P08908 1/20 0.41
ADRA2A P08913 1/20 0.41
ADORA3 P0DMS8 1/20 0.41
CHRM1 P11229 1/20 0.41
SMPD1 P17405 1/20 0.41
DRD1 P21728 1/20 0.41
TBXA2R P21731 1/20 0.41
SLC6A2 P23975 1/20 0.41
SLC6A4 P31645 1/20 0.41
ADRA1A P35348 1/20 0.41

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
SCHEMBL580382 1.00 KMT2A (0.46) KMT2AMEN1OPRD1OPRM1NSD2
SCHEMBL3687851 0.84 KMT2A (0.48) KMT2AMEN1OPRD1OPRM1NSD2
SCHEMBL580432 0.82 SLC6A4 (0.44) KMT2AMEN1OPRM1OPRK1LMNA
SCHEMBL5224091 0.82 SLC6A4 (0.44) KMT2AMEN1OPRM1OPRK1LMNA
SCHEMBL577829 0.82 SLC6A4 (0.44) KMT2AMEN1OPRM1OPRK1LMNA
SCHEMBL579703 0.82 CYP1A2 (0.43) KMT2AMEN1CYP3A4CASRCYP1A2
SCHEMBL580496 0.82 CYP1A2 (0.43) KMT2AMEN1CYP3A4CASRCYP1A2
Hydrochloric Acid SCHEMBL579534 0.81 CYP3A4 (0.44) KMT2AMEN1OPRM1OPRK1LMNA
SCHEMBL580162 0.81 MEN1 (0.47) KMT2AMEN1OPRD1OPRM1NSD2
Hydrochloric Acid SCHEMBL579705 0.81 CYP3A4 (0.44) KMT2AMEN1OPRM1OPRK1LMNA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1633695-B1 SMOOTH MUSCLE SPASMOLYTIC AGENTS BRIDGE PHARMA INC (US) 2012-02-15 EP disclosed
EP-1633695-A4 SMOOTH MUSCLE SPASMOLYTIC AGENTS BRIDGE PHARMA INC (US) 2007-12-12 EP disclosed
US-7141696-B2 Smooth muscle spasmolytic agents BRIDGE PHARMA, INC. (US) 2006-11-28 US disclosed
EP-1633695-A2 SMOOTH MUSCLE SPASMOLYTIC AGENTS Bridge Pharma, Inc. (US) 2006-03-15 EP disclosed
WO-2004105692-A2 SMOOTH MUSCLE SPASMOLYTIC AGENTS BRIDGE PHARMA, INC. (US) 2004-12-09 WO disclosed
US-20040248987-A1 Smooth muscle spasmolytic agents BRIDGE PHARMA, INC. 2004-12-09 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 (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-20040248987-A1 Smooth muscle spasmolytic agents MYLK, TNNC1, MYLK2 KMT2A 1676/4885MEN1 2669/4885OPRD1 818/4885

“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.