SCHEMBL2170392

SCHEMBL2170392

COc1cc([N+](=O)[O-])ccc1OCC1(O)CCS(O)(O)CC1

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ KCNA3 P22001 1/20 0.44
▸ KCNA5 P22460 1/20 0.44
▸ HTT P42858 4/20 0.44
▸ TDP1 Q9NUW8 2/20 0.43
▸ SMN1; SMN2 Q16637 6/20 0.42
▸ MAPT P10636 5/20 0.42
▸ NPC1 O15118 2/20 0.42
▸ RAB9A P51151 2/20 0.42
▸ HPGD P15428 2/20 0.42
▸ CYP1A2 P05177 1/20 0.42
▸ CYP3A4 P08684 1/20 0.42
▸ CYP2D6 P10635 1/20 0.42
▸ CYP2C9 P11712 1/20 0.42
▸ CYP2C19 P33261 1/20 0.42
▸ TTR P02766 1/20 0.41
▸ NFKB1 P19838 1/20 0.41
▸ NFKB2 Q00653 1/20 0.41
▸ RELA Q04206 1/20 0.41
▸ ALDH1A1 P00352 4/20 0.41
▸ LMNA P02545 3/20 0.41

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
SCHEMBL2170396 0.91 MCHR1 (0.47) KCNA3KCNA5HTTTDP1SMN1; SMN2
SCHEMBL4829743 0.88 HTT (0.48) HTTTDP1SMN1; SMN2MAPTNPC1
SCHEMBL2172977 0.85 HTT (0.48) HTTTDP1SMN1; SMN2MAPTNPC1
SCHEMBL1531369 0.85 SMN1; SMN2 (0.49) HTTTDP1SMN1; SMN2MAPTNPC1
SCHEMBL1578745 0.81 HTT (0.46) HTTTDP1SMN1; SMN2MAPTNPC1
SCHEMBL2372812 0.75 HTT (0.60) HTTTDP1SMN1; SMN2MAPTNPC1
SCHEMBL16543584 0.74 HTT (0.58) HTTTDP1SMN1; SMN2MAPTNPC1
Water SCHEMBL8973907 0.73 HTT (0.57) HTTTDP1SMN1; SMN2MAPTNPC1
Methyl Alcohol SCHEMBL27770206 0.72 HTT (0.68) HTTTDP1SMN1; SMN2MAPTNPC1
SCHEMBL224123 0.72 TDP1 (0.60) KCNA3KCNA5HTTTDP1SMN1; 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 8 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9586900-B2 Pyrrolone or pyrrolidinone melanin concentrating hormone receptor-1 antagonists BRISTOL-MYERS SQUIBB COMPANY (US) 2017-03-07 — — US disclosed
EP-2892896-B1 PYRROLONE OR PYRROLIDINONE MELANIN CONCENTRATING HORMORE RECEPTOR-1 ANTAGONISTS BRISTOL MYERS SQUIBB CO (US) 2016-06-29 — — EP disclosed
US-20150218093-A1 PYRROLONE OR PYRROLIDINONE MELANIN CONCENTRATING HORMONE RECEPTOR-1 ANTAGONISTS BRISTOL-MYERS SQUIBB COMPANY (US) 2015-08-06 — — US disclosed
US-8344160-B2 Pyrrolone melanin concentrating hormone receptor-1 antagonists BRISTOL-MYERS SQUIBB COMPANY (US) 2013-01-01 — — US disclosed
EP-2346860-B1 PYRROLONE MELANIN CONCENTRATING HORMONE RECEPTOR-1 ANTAGONISTS BRISTOL MYERS SQUIBB CO (US) 2012-09-19 — — EP disclosed
US-20110195986-A1 PYRROLONE MELANIN CONCENTRATING HORMONE RECEPTOR-1 ANTAGONISTS BRISTOL-MYERS SQUIBB COMPANY 2011-08-11 — — US disclosed
EP-2346860-A1 PYRROLONE MELANIN CONCENTRATING HORMONE RECEPTOR-1 ANTAGONISTS Bristol-Myers Squibb Company (US) 2011-07-27 — — EP disclosed
WO-2010042674-A1 PYRROLONE MELANIN CONCENTRATING HORMONE RECEPTOR-1 ANTAGONISTS BRISTOL-MYERS SQUIBB COMPANY (US) 2010-04-15 — — 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-20150218093-A1 PYRROLONE OR PYRROLIDINONE MELANIN CONCENTRATING HORMONE RECEPTOR-1 ANTAGONISTS MCHR1, MCHR2, MC1R KCNA3 3921/4885KCNA5 3268/4885HTT 667/4885
US-20110195986-A1 PYRROLONE MELANIN CONCENTRATING HORMONE RECEPTOR-1 ANTAGONISTS MCHR1, MCHR2, MC1R KCNA3 3526/4885KCNA5 3234/4885HTT 705/4885

“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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