SCHEMBL2200450

SCHEMBL2200450

COc1ccc2c(C(C#N)Cc3ccc(O)cc3C)noc2c1

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ESR1 P03372 8/20 0.50
ESR2 Q92731 8/20 0.50
MAPT P10636 2/20 0.34
HSD17B10 Q99714 3/20 0.33
MEN1 O00255 2/20 0.33
TP53 P04637 2/20 0.33
CYP3A4 P08684 2/20 0.33
CYP2C9 P11712 2/20 0.33
CYP2C19 P33261 2/20 0.33
KMT2A Q03164 2/20 0.33
KDM4E B2RXH2 2/20 0.33
ALDH1A1 P00352 2/20 0.33
HPGD P15428 2/20 0.33
CYP2D6 P10635 1/20 0.33
SLC22A12 Q96S37 1/20 0.33
TNKS O95271 1/20 0.33
TNKS2 Q9H2K2 1/20 0.33
PTPN1 P18031 1/20 0.33
XDH P47989 1/20 0.32
TSHR P16473 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
SCHEMBL1941841 0.80 SLC6A4 (0.36) MEN1TP53CYP2C19KMT2ACYP2D6
SCHEMBL2202861 0.74 ESR1 (0.50) ESR1ESR2MEN1CYP3A4CYP2C9
SCHEMBL2197946 0.73 ESR1 (0.45) ESR1ESR2MEN1CYP3A4CYP2C9
SCHEMBL2200446 0.72 ESR1 (0.43) ESR1ESR2MAPTHSD17B10MEN1
SCHEMBL2397089 0.71 ESR1 (0.46) ESR1ESR2MEN1CYP3A4CYP2C9
SCHEMBL2199591 0.70 ESR1 (0.45) ESR1ESR2MEN1CYP3A4CYP2C9
SCHEMBL15653285 0.70 ADRB2 (0.44) MAPTMEN1TP53CYP3A4CYP2C9
SCHEMBL2198400 0.68 ESR1 (0.49) ESR1ESR2MEN1CYP3A4CYP2C9
SCHEMBL1939644 0.65 HSP90AB1 (0.56) ESR1ESR2
SCHEMBL1562381 0.65 NQO1 (0.44) MAPTHSD17B10MEN1TP53CYP3A4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8173679-B2 Indazoles, benzisoxazoles and benzisothiazoles and their use as estrogenic agents LABORATOIRE THERMAMEX (MC) 2012-05-08 US disclosed
US-20110237624-A1 INDAZOLES, BENZISOXAZOLES AND BENZISOTHIAZOLES AND THEIR USE AS ESTROGENIC AGENTS LABORATOIRE THERAMEX (MC) 2011-09-29 US disclosed
US-7977364-B2 Indazoles, benzisoxazoles and benzisothiazoles and their use as estrogenic agents LABORATOIRE THERMAMEX (MC) 2011-07-12 US disclosed
US-20090023779-A1 Indazoles, benzisoxazoles and benzisothiazoles and their use as estrogenic agents LABORATOIRE THERAMEX (FR) 2009-01-22 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-20090023779-A1 Indazoles, benzisoxazoles and benzisothiazoles and their use as estrogenic agents ESR1, ESR2, GPER1 ESR1 1/4885ESR2 2/4885MAPT 3905/4885
US-20110237624-A1 INDAZOLES, BENZISOXAZOLES AND BENZISOTHIAZOLES AND THEIR USE AS ESTROGENIC AGENTS ESR1, ESR2, GPER1 ESR1 1/4885ESR2 2/4885MAPT 3905/4885

“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.