SCHEMBL3208241

SCHEMBL3208241

O=C(O)CCNc1cccnc1

nearest known ligand 0.54

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NPC1 O15118 1/20 0.53
PKM P14618 1/20 0.53
RAB9A P51151 1/20 0.53
CDK2 P24941 1/20 0.50
FLT4 P35916 1/20 0.50
SMN1; SMN2 Q16637 1/20 0.50
NAMPT P43490 1/20 0.50
L3MBTL1 Q9Y468 2/20 0.49
ALDH1A1 P00352 2/20 0.49
EPHX2 P34913 1/20 0.49
TBXAS1 P24557 4/20 0.49
HDAC3 O15379 1/20 0.48
HDAC4 P56524 1/20 0.48
HDAC1 Q13547 1/20 0.48
HDAC7 Q8WUI4 1/20 0.48
HDAC2 Q92769 1/20 0.48
HDAC10 Q969S8 1/20 0.48
HDAC11 Q96DB2 1/20 0.48
HDAC8 Q9BY41 1/20 0.48
HDAC6 Q9UBN7 1/20 0.48

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
SCHEMBL10652465 0.87 TBXAS1 (0.57) CDK2FLT4TBXAS1HDAC3HDAC4
Hydrochloric Acid SCHEMBL3571748 0.82 NPC1 (0.56) NPC1PKMRAB9ACDK2FLT4
SCHEMBL30402824 0.82 NPC1 (0.56) NPC1PKMRAB9ACDK2FLT4
SCHEMBL2450853 0.82 NPC1 (0.56) NPC1PKMRAB9ACDK2FLT4
SCHEMBL13588769 0.81 RAB9A (0.46) NPC1PKMRAB9ACDK2FLT4
Bromide SCHEMBL10884497 0.81 NPC1 (0.54) NPC1PKMRAB9ACDK2FLT4
Phenamino Methyl Acetic Acid SCHEMBL433918 0.79 POLB (0.59) SMN1; SMN2L3MBTL1ALDH1A1HDAC3HDAC1
SCHEMBL7364359 0.79 TOP2A (0.51) NPC1PKMRAB9AALDH1A1TBXAS1
SCHEMBL4383419 0.78 RAB9A (0.50) NPC1PKMRAB9ACDK2FLT4
SCHEMBL3197308 0.78 BCHE (0.59) SMN1; SMN2L3MBTL1ALDH1A1HDAC3HDAC4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0966454-B1 DISUBSTITUTED BICYCLIC HETEROCYCLES, THEIR PRODUCTION AND USE AS MEDICAMENTS BOEHRINGER INGELHEIM PHARMA (DE) 2003-05-07 EP claimed
US-8937090-B2 Parakeratosis inhibitor, pore-shrinking agent and external composition for skin SHISEIDO COMPANY, LTD. (JP) 2015-01-20 US disclosed
US-20120232111-A1 Parakeratosis inhibitor, pore -shrinking agent and external compositon for skin SHISEIDO COMPANY, LTD. (JP) 2012-09-13 US disclosed
US-20120165409-A1 WRINKLE-IMPROVING AGENT SHISEIDO COMPANY, LTD. (JP) 2012-06-28 US disclosed
US-20100035881-A1 WRINKLE-IMPROVING AGENT SHISEIDO COMPANY, LTD. (JP) 2010-02-11 US disclosed
EP-1941861-A1 WRINKLE-IMPROVING AGENT Shiseido Company, Limited (JP) 2008-07-09 EP disclosed
EP-1880711-A1 PARAKERATOSIS INHIBITOR, PORE-SHRINKING AGENT AND EXTERNAL COMPOSITION FOR SKIN Shiseido Company, Limited (JP) 2008-01-23 EP disclosed
US-20050009151-A1 Methods for the stereospecific and enantiomeric enrichment of beta-amino acids PHARMACIA CORPORATION 2005-01-13 US disclosed
EP-1321454-A1 PROCESS FOR THE REMOVAL OF NITROBENZENESULFONYL Kaneka Corporation (JP) 2003-06-25 EP disclosed
US-6515179-B2 Reacting nitrobenzenesulfonyl group containing compound contacting with alkali metal alkoxide KANEKA CORPORATION (JP) 2003-02-04 US disclosed
US-20030009056-A1 PROCESS FOR THE REMOVAL OF NITROBENZENESULFONYL KANEKA CORPORATION (JP) 2003-01-09 US disclosed
CN-1355811-A Integrain receptor antagaonists BASF AG (DE) 2002-06-26 CN disclosed
US-5889023-A 3(R)-(2-(PIPERIDIN-4-YL)ETHYL)-2-PIPERIDON-1-YLACETYL-3(S)-3-( PYRIDYL)-BETA-ALANINE OR SALT USED AS AN ANTICOAGULANT MERCK & CO., INC. (US) 1999-03-30 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 (4 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-20100035881-A1 WRINKLE-IMPROVING AGENT AAAS, GLA, COL14A1 NPC1 3469/4885PKM 2042/4885RAB9A 3240/4885
US-20120232111-A1 Parakeratosis inhibitor, pore -shrinking agent and external compositon for skin CUTA, AAAS, NUP160 NPC1 1049/4885PKM 263/4885RAB9A 4613/4885
US-20120165409-A1 WRINKLE-IMPROVING AGENT AAAS, GLA, COL14A1 NPC1 3438/4885PKM 2006/4885RAB9A 3250/4885
US-20030009056-A1 PROCESS FOR THE REMOVAL OF NITROBENZENESULFONYL NAAA, TST, AADAC NPC1 4479/4885PKM 2396/4885RAB9A 3520/4885

“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.