SCHEMBL177117

SCHEMBL177117

CCCCCCCCc1ccc(CBr)cc1

nearest known ligand 0.63

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ESR1 P03372 2/20 0.63
ADRA2A P08913 2/20 0.63
ADORA3 P0DMS8 2/20 0.63
TACR2 P21452 2/20 0.63
SLC6A2 P23975 2/20 0.63
SLC6A4 P31645 2/20 0.63
SLC6A3 Q01959 2/20 0.63
ALDH1A1 P00352 2/20 0.63
HSD17B10 Q99714 2/20 0.63
KDM4E B2RXH2 1/20 0.63
LMNA P02545 1/20 0.63
SHBG P04278 1/20 0.63
TP53 P04637 1/20 0.63
CYP3A4 P08684 1/20 0.63
HSPD1 P10809 1/20 0.63
ADRB3 P13945 1/20 0.63
HTR2C P28335 1/20 0.63
HSPE1 P61604 1/20 0.63
HIF1A Q16665 1/20 0.63
TST Q16762 1/20 0.63

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
SCHEMBL9253594 1.00 ESR1 (0.63) ESR1ADRA2AADORA3TACR2SLC6A2
SCHEMBL4810276 1.00 ESR1 (0.63) ESR1ADRA2AADORA3TACR2SLC6A2
SCHEMBL9579598 1.00 ESR1 (0.63) ESR1ADRA2AADORA3TACR2SLC6A2
SCHEMBL9154487 1.00 ESR1 (0.63) ESR1ADRA2AADORA3TACR2SLC6A2
SCHEMBL8496560 1.00 ESR1 (0.63) ESR1ADRA2AADORA3TACR2SLC6A2
SCHEMBL8702332 1.00 ESR1 (0.63) ESR1ADRA2AADORA3TACR2SLC6A2
SCHEMBL8081798 0.98 ESR1 (0.59) ESR1ADRA2AADORA3TACR2SLC6A2
SCHEMBL8053812 0.94 HSD17B10 (0.61) ESR1ADRA2AADORA3TACR2SLC6A2
SCHEMBL8535115 0.94 HSD17B10 (0.61) ESR1ADRA2AADORA3TACR2SLC6A2
SCHEMBL10986143 0.91 RARB (0.58) ESR1ADRA2AADORA3TACR2SLC6A2

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 39 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-110938003-B Preparation method of fingolimod hydrochloride 新发药业有限公司 2022-11-22 CN disclosed
US-11046646-B2 Alkylphenyl compounds BRISTOL-MYERS SQUIBB COMPANY (US) 2021-06-29 US disclosed
US-20210147357-A1 ALKYLPHENYL COMPOUNDS BRISTOL MYERS SQUIBB CO (US) 2021-05-20 US disclosed
CN-110938003-A Preparation method of fingolimod hydrochloride 新发药业有限公司 2020-03-31 CN disclosed
WO-2019032632-A1 ALKYLPHENYL COMPOUNDS BRISTOL-MYERS SQUIBB COMPANY (US) 2019-02-14 WO disclosed
EP-3092222-B1 IMPROVED FINGOLIMOD PROCESS EMCURE PHARMACEUTICALS LTD (IN) 2018-02-14 EP disclosed
US-9707205-B2 S1P receptors modulators and their use thereof AKAAL PHARMA PTY LTD. (AU) 2017-07-18 US disclosed
EP-3092222-A1 IMPROVED FINGOLIMOD PROCESS Emcure Pharmaceuticals Limited (IN) 2016-11-16 EP disclosed
EP-2344484-B1 S1P RECEPTORS MODULATORS AND USE THEREOF AKAAL PHARMA PTY LTD (AU) 2016-06-08 EP disclosed
US-20160038455-A1 S1P RECEPTORS MODULATORS AND THEIR USE THEREOF AKAAL PHARMA PTY LTD. (AU) 2016-02-11 US disclosed
US-6159910-A Aluminum nitride composition SHIN-ETSU CHEMICAL CO., LTD. (JP) 2000-12-12 US disclosed
EP-0957145-A2 Rust prevention SHIN-ETSU CHEMICAL CO., LTD. (JP) 1999-11-17 EP disclosed
EP-0615562-B1 WATER REPELLENT ARAMIDS DU PONT (US) 1995-09-27 EP disclosed
EP-0225602-B1 ALPHA-HYDROXYTHIO ETHERS CIBA-GEIGY AG (CH) 1991-10-09 EP disclosed
US-4808572-A ANTIALLERGENS CIBA-GEIGY CORPORATION (US) 1989-02-28 US disclosed
EP-0123543-B1 LEUKOTRIENE ANTAGONISTS, THEIR PRODUCTION AND USE AND COMPOSITIONS CONTAINING THEM MERCK FROSST CANADA INC. (CA) 1988-02-03 EP disclosed
EP-0225602-A2 Alpha-hydroxythio ethers CIBA-GEIGY AG (CH) 1987-06-16 EP disclosed
US-4609744-A 4-oxo-benzopyran carboxylic acids MERCK FROSST CANADA INC. (CA) 1986-09-02 US disclosed
EP-0123543-A1 Leukotriene antagonists, their production and use and compositions containing them MERCK FROSST CANADA INC. (CA) 1984-10-31 EP disclosed
US-4405810-A ANTIALLERGENS, BRONCHODILATORS SCHERING CORPORATION (US) 1983-09-20 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 (3 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-20160038455-A1 S1P RECEPTORS MODULATORS AND THEIR USE THEREOF S1PR1, S1PR5, S1PR2 ESR1 1797/4885ADRA2A 280/4885ADORA3 305/4885
US-20210147357-A1 ALKYLPHENYL COMPOUNDS LPAR1, PLA2R1, LPAR3 ESR1 1460/4885ADRA2A 554/4885ADORA3 1423/4885
US-11046646-B2 Alkylphenyl compounds S1PR1, S1PR3, S1PR2 ESR1 1904/4885ADRA2A 200/4885ADORA3 418/4885

“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.