SCHEMBL3309782

SCHEMBL3309782

CCOC(=O)CC(Cc1ccc(Br)c(C)c1)(C(=O)OCC)C(=O)OCC

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PTPN1 P18031 1/20 0.48
PTPRB P23467 1/20 0.48
ACP1 P24666 1/20 0.48
ALDH1A1 P00352 4/20 0.40
SMN1; SMN2 Q16637 2/20 0.40
LMNA P02545 1/20 0.40
CYP1A2 P05177 1/20 0.40
CYP2C9 P11712 1/20 0.40
CYP2C19 P33261 1/20 0.40
NPSR1 Q6W5P4 1/20 0.40
RAB9A P51151 2/20 0.39
KMT2A Q03164 2/20 0.39
MMP8 P22894 1/20 0.36
PPIB P23284 1/20 0.36
PPIA P62937 1/20 0.36
PPID Q08752 1/20 0.36
PPIG Q13427 1/20 0.36
PKM P14618 1/20 0.36
MAPT P10636 1/20 0.35
CYP4F2 P78329 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
SCHEMBL27619089 0.90 PTPRB (0.40) PTPN1PTPRBACP1ALDH1A1SMN1; SMN2
SCHEMBL3309786 0.90 ALDH1A1 (0.44) PTPN1PTPRBACP1ALDH1A1SMN1; SMN2
SCHEMBL27638292 0.85 ALDH1A1 (0.48) PTPN1PTPRBACP1ALDH1A1SMN1; SMN2
SCHEMBL3312228 0.84 PTPN1 (0.48) PTPN1PTPRBACP1ALDH1A1SMN1; SMN2
SCHEMBL3285475 0.78 PTPRB (0.43) PTPN1PTPRBACP1ALDH1A1LMNA
SCHEMBL5661041 0.77 ALDH1A1 (0.55) PTPN1PTPRBACP1ALDH1A1LMNA
SCHEMBL20773247 0.77 RAB9A (0.46) ALDH1A1SMN1; SMN2LMNARAB9AKMT2A
SCHEMBL31053221 0.77 RAB9A (0.46) ALDH1A1SMN1; SMN2LMNARAB9AKMT2A
SCHEMBL3278323 0.77 ALDH1A1 (0.47) PTPN1PTPRBACP1ALDH1A1SMN1; SMN2
SCHEMBL8917735 0.75 PTPRB (0.52) PTPN1PTPRBACP1ALDH1A1SMN1; SMN2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100113411-A1 Selected CGRP antagonists, processes for preparing them and their use as pharmaceutical compositions BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2010-05-06 US disclosed
US-7595312-B2 Selected CGRP antagonists, processes for preparing them and their use as pharmaceutical compositions BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2009-09-29 US disclosed
US-20060079504-A1 Selected CGRP antagonists, processes for preparing them and their use as pharmaceutical compositions BOEHRINGER INGELHEIM PHARMA GMBH & CO., KG (DE) 2006-04-13 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-20100113411-A1 Selected CGRP antagonists, processes for preparing them and their use as pharmaceutical compositions CALCRL, CALCR, CALCA PTPN1 4261/4885PTPRB 3831/4885ACP1 3832/4885
US-20060079504-A1 Selected CGRP antagonists, processes for preparing them and their use as pharmaceutical compositions CALCRL, CALCR, CALCA PTPN1 4261/4885PTPRB 3831/4885ACP1 3832/4885

“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.