SCHEMBL3679296

SCHEMBL3679296

[O-]B([O-])F.[O-]B([O-])F.[O-]B([O-])F.[O-]B([O-])F.[O-]B([O-])F.[O-]B([O-])F.c1ccc2c(c1)nnn2O[P+](N1CCCC1)(N1CCCC1)N1CCCC1.c1ccc2c(c1)nnn2O[P+](N1CCCC1)(N1CCCC1)N1CCCC1.c1ccc2c(c1)nnn2O[P+](N1CCCC1)(N1CCCC1)N1CCCC1.c1ccc2c(c1)nnn2O[P+](N1CCCC1)(N1CCCC1)N1CCCC1.c1ccc2c(c1)nnn2O[P+](N1CCCC1)(N1CCCC1)N1CCCC1.c1ccc2c(c1)nnn2O[P+](N1CCCC1)(N1CCCC1)N1CCCC1.c1ccc2c(c1)nnn2O[P+](N1CCCC1)(N1CCCC1)N1CCCC1.c1ccc2c(c1)nnn2O[P+](N1CCCC1)(N1CCCC1)N1CCCC1.c1ccc2c(c1)nnn2O[P+](N1CCCC1)(N1CCCC1)N1CCCC1.c1ccc2c(c1)nnn2O[P+](N1CCCC1)(N1CCCC1)N1CCCC1.c1ccc2c(c1)nnn2O[P+](N1CCCC1)(N1CCCC1)N1CCCC1.c1ccc2c(c1)nnn2O[P+](N1CCCC1)(N1CCCC1)N1CCCC1

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ TSHR P16473 2/20 0.40
▸ NPSR1 Q6W5P4 1/20 0.40
▸ RXFP1 Q9HBX9 1/20 0.40
▸ KMT2A Q03164 6/20 0.39
▸ MAPK1 P28482 2/20 0.37
▸ MEN1 O00255 1/20 0.37
▸ MAPT P10636 2/20 0.36
▸ NPC1 O15118 2/20 0.35
▸ RAB9A P51151 2/20 0.35
▸ CYP2C9 P11712 2/20 0.35
▸ HPGD P15428 1/20 0.35
▸ GAA P10253 1/20 0.35
▸ CYP2C19 P33261 1/20 0.35
▸ HTT P42858 1/20 0.35
▸ SIRT2 Q8IXJ6 3/20 0.34
▸ ALDH1A1 P00352 2/20 0.34
▸ POLB P06746 2/20 0.34
▸ ALOX15 P16050 1/20 0.34
▸ ATM Q13315 1/20 0.34
▸ SLC9A1 P19634 1/20 0.34

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
SCHEMBL29360593 0.92 TSHR (0.46) TSHRNPSR1RXFP1KMT2AMAPK1
SCHEMBL8623356 0.91 TSHR (0.41) TSHRNPSR1RXFP1KMT2AMAPK1
Fluoride Ion SCHEMBL17601912 0.90 TSHR (0.45) TSHRNPSR1RXFP1KMT2AMAPK1
SCHEMBL2507036 0.89 TSHR (0.42) TSHRNPSR1RXFP1KMT2AMAPK1
SCHEMBL29354050 0.89 TSHR (0.42) TSHRNPSR1RXFP1KMT2AMAPK1
Hydrochloric Acid SCHEMBL30943478 0.88 TSHR (0.41) TSHRNPSR1RXFP1KMT2AMAPK1
SCHEMBL27808614 0.88 TSHR (0.41) TSHRNPSR1RXFP1KMT2AMAPK1
Phosphine SCHEMBL28247442 0.88 TSHR (0.41) TSHRNPSR1RXFP1KMT2AMAPK1
SCHEMBL853363 0.87 TSHR (0.39) TSHRNPSR1RXFP1KMT2AMAPK1
SCHEMBL4956436 0.87 KMT2A (0.44) TSHRNPSR1RXFP1KMT2AMAPK1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2792677-B1 Novel compound useful for the treatment of degenerative and inflammatory diseases GALAPAGOS NV (BE) 2017-04-26 — — EP disclosed
EP-2702059-B1 NOVEL COMPOUND USEFUL FOR THE TREATMENT OF DEGENERATIVE AND INFLAMMATORY DISEASES GALAPAGOS NV (BE) 2015-08-19 — — EP disclosed
EP-2792677-A1 Novel compound useful for the treatment of degenerative and inflammatory diseases Galapagos N.V. (BE) 2014-10-22 — — EP disclosed
EP-2445912-B1 NOVEL COMPOUND USEFUL FOR THE TREATMENT OF DEGENERATIVE AND INFLAMMATORY DISEASES GALAPAGOS NV (BE) 2014-08-13 — — EP disclosed
CN-101801938-A Non-basic melanin concentrating hormone receptor body-1 antagonist and method BRISTOL MYERS SQUIBB CO 2010-08-11 — — CN disclosed
EP-2173725-A2 NON-BASIC MELANIN CONCENTRATING HORMONE RECEPTOR-1 ANTAGONISTS AND METHODS Bristol-Myers Squibb Company (US) 2010-04-14 — — EP disclosed
WO-2009071707-A1 NOVEL COMPOUNDS USEFUL FOR THE TREATMENT OF DEGENERATIVE & INFLAMMATORY DISEASES GALAPAGOS NV (BE) 2009-06-11 — — WO disclosed
WO-2009009501-A2 NON-BASIC MELANIN CONCENTRATING HORMONE RECEPTOR-1 ANTAGONISTS AND METHODS BRISTOL-MYERS SQUIBB COMPANY (US) 2009-01-15 — — WO disclosed
US-20090011994-A1 NON-BASIC MELANIN CONCENTRATING HORMONE RECEPTOR-1 ANTAGONISTS AND METHODS BRISTOL-MYERS SQUIBB COMPANY 2009-01-08 — — 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-20090011994-A1 NON-BASIC MELANIN CONCENTRATING HORMONE RECEPTOR-1 ANTAGONISTS AND METHODS MCHR1, MCHR2, MC1R TSHR 28/4885NPSR1 21/4885RXFP1 52/4885

“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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