SCHEMBL408682

SCHEMBL408682

O=C(O)c1onc(-c2ccccn2)c1C(F)(F)F

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
S1PR1 P21453 4/20 0.45
S1PR3 Q99500 3/20 0.45
HDAC4 P56524 1/20 0.41
HDAC1 Q13547 1/20 0.41
HDAC6 Q9UBN7 1/20 0.41
GABRA5 P31644 2/20 0.41
KDM4E B2RXH2 2/20 0.40
KDM6B O15054 1/20 0.40
KDM4A O75164 1/20 0.40
KDM5C P41229 1/20 0.40
KDM4C Q9H3R0 1/20 0.40
KDM2A Q9Y2K7 1/20 0.40
KDM3A Q9Y4C1 1/20 0.40
LMNA P02545 2/20 0.39
PIN1 Q13526 1/20 0.38
TRPV1 Q8NER1 1/20 0.37
F2 P00734 1/20 0.37
F12 P00748 1/20 0.37
NAPRT Q6XQN6 1/20 0.37
P4HTM Q9NXG6 1/20 0.37

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
SCHEMBL28812970 0.90 S1PR1 (0.43) S1PR1S1PR3HDAC4HDAC1HDAC6
SCHEMBL405411 0.81 LMNA (0.45) S1PR1S1PR3HDAC4HDAC6GABRA5
SCHEMBL1225874 0.81 ESR1 (0.46) S1PR1S1PR3GABRA5KDM4ELMNA
SCHEMBL27853872 0.80 ESR1 (0.44) S1PR1S1PR3GABRA5KDM4ELMNA
SCHEMBL409574 0.80 PTPN1 (0.46) GABRA5KDM4EKDM6BKDM4AKDM5C
SCHEMBL27876332 0.78 TRPV1 (0.41) KDM4ETRPV1L3MBTL1
SCHEMBL10111594 0.78 GABRA5 (0.48) GABRA5KDM4EKDM6BKDM4AKDM5C
SCHEMBL404322 0.78 PTPN1 (0.43) S1PR1S1PR3HDAC4HDAC1HDAC6
SCHEMBL27837002 0.78 ESR1 (0.41) S1PR1S1PR3HDAC4HDAC1HDAC6
SCHEMBL1226119 0.74 ESR1 (0.44) S1PR1S1PR3GABRA5KDM4ELMNA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2462139-B1 SPHINGOSINE-1-PHOSPHATE RECEPTOR AGONISTS BRISTOL MYERS SQUIBB CO (US) 2015-01-14 EP disclosed
EP-2462139-B1 SPHINGOSINE-1-PHOSPHATE RECEPTOR AGONISTS BRISTOL MYERS SQUIBB CO (US) 2015-01-14 EP disclosed
US-8404672-B2 Substituted heterocyclic compounds BRISTOL-MEYERS SQUIBB COMPANY (US) 2013-03-26 US disclosed
US-8404672-B2 Substituted heterocyclic compounds BRISTOL-MEYERS SQUIBB COMPANY (US) 2013-03-26 US disclosed
US-8399451-B2 Heterocyclic compounds BRISTOL-MYERS SQUIBB COMPANY (US) 2013-03-19 US disclosed
US-8399451-B2 Heterocyclic compounds BRISTOL-MYERS SQUIBB COMPANY (US) 2013-03-19 US disclosed
US-8399451-B2 Heterocyclic compounds BRISTOL-MYERS SQUIBB COMPANY (US) 2013-03-19 US disclosed
CN-102686571-A Tricyclic heterocyclic compounds BRISTOL MYERS SQUIBB CO 2012-09-19 CN disclosed
CN-102548989-A Sphingosine-1-phosphate receptor agonists BRISTOL MYERS SQUIBB CO 2012-07-04 CN disclosed
EP-2462139-A1 SPHINGOSINE-1-PHOSPHATE RECEPTOR AGONISTS Bristol-Myers Squibb Company (US) 2012-06-13 EP disclosed
US-20120022041-A1 SUBSTITUTED HETEROCYCLIC COMPOUNDS BRISTOL-MYERS SQUIBB COMPANY (US) 2012-01-26 US disclosed
EP-2389377-A1 SUBSTITUTED OXADIAZOLE DERIVATIVES AS S1P AGONISTS IN THE TREATMENT OF AUTOIMMUNE AND INFLAMMATORY DISEASES Bristol-Myers Squibb Company (US) 2011-11-30 EP disclosed
US-8038731-B2 hair dyes contains naphthylimide thiol or disulphide groups; resistant and visible lightening effect on dark keratin fibres; cosmetics L'OREAL S.A. (FR) 2011-10-18 US disclosed
US-20110190255-A1 HETEROCYCLIC COMPOUNDS BRISTOL-MYERS SQUIBB COMPANY 2011-08-04 US disclosed
US-20110190255-A1 HETEROCYCLIC COMPOUNDS BRISTOL-MYERS SQUIBB COMPANY 2011-08-04 US disclosed
US-20110190255-A1 HETEROCYCLIC COMPOUNDS BRISTOL-MYERS SQUIBB COMPANY 2011-08-04 US disclosed
WO-2011017578-A1 SPHINGOSINE-1-PHOSPHATE RECEPTOR AGONISTS BRISTOL-MYERS SQUIBB COMPANY (US) 2011-02-10 WO disclosed
WO-2011017578-A1 SPHINGOSINE-1-PHOSPHATE RECEPTOR AGONISTS BRISTOL-MYERS SQUIBB COMPANY (US) 2011-02-10 WO disclosed
WO-2010085582-A1 SUBSTITUTED OXADIAZOLE DERIVATIVES AS S1P AGONISTS IN THE TREATMENT OF AUTOIMMUNE AND INFLAMMATORY DISEASES BRISTOL-MYERS SQUIBB COMPANY (US) 2010-07-29 WO disclosed
WO-2010085582-A1 SUBSTITUTED OXADIAZOLE DERIVATIVES AS S1P AGONISTS IN THE TREATMENT OF AUTOIMMUNE AND INFLAMMATORY DISEASES BRISTOL-MYERS SQUIBB COMPANY (US) 2010-07-29 WO 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-20110190255-A1 HETEROCYCLIC COMPOUNDS S1PR1, S1PR3, S1PR5 S1PR1 1/4885S1PR3 2/4885HDAC4 2686/4885
US-20120022041-A1 SUBSTITUTED HETEROCYCLIC COMPOUNDS S1PR1, S1PR4, S1PR3 S1PR1 1/4885S1PR3 3/4885HDAC4 1377/4885

“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.