SCHEMBL3456583

SCHEMBL3456583

Cc1cc(/C=C/C(=O)OC(C)(C)C)ccc1C#N

nearest known ligand 0.43

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
CSF1R P07333 1/20 0.43
ESR1 P03372 1/20 0.40
TTR P02766 2/20 0.39
DPP4 P27487 1/20 0.39
HDAC1 Q13547 1/20 0.39
NR1H4 Q96RI1 4/20 0.39
APP P05067 1/20 0.38
ALDH1A1 P00352 4/20 0.38
KDM4E B2RXH2 3/20 0.38
GAA P10253 1/20 0.38
IMPDH2 P12268 1/20 0.37
IMPDH1 P20839 1/20 0.37
KMT2A Q03164 2/20 0.37
SMN1; SMN2 Q16637 1/20 0.37
PTPN1 P18031 1/20 0.37
EPHX2 P34913 1/20 0.36
MAOB P27338 1/20 0.36

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
SCHEMBL3456585 1.00 CSF1R (0.43) CSF1RESR1TTRDPP4HDAC1
SCHEMBL13326254 0.85 CSF1R (0.43) CSF1RESR1TTRHDAC1NR1H4
SCHEMBL3763710 0.84 IMPDH2 (0.51) ESR1APPALDH1A1KDM4EIMPDH2
SCHEMBL3456231 0.84 IMPDH2 (0.51) ESR1APPALDH1A1KDM4EIMPDH2
SCHEMBL14544357 0.83 TTR (0.40) TTRDPP4APPALDH1A1KDM4E
SCHEMBL2470680 0.83 AR (0.43) CSF1RAPP
SCHEMBL2470682 0.83 AR (0.43) CSF1RAPP
SCHEMBL12129719 0.82 TTR (0.59) ESR1TTRDPP4APPALDH1A1
SCHEMBL1931111 0.81 VCAM1 (0.44) CSF1RALDH1A1SMN1; SMN2MAOB
SCHEMBL18007096 0.80 BACE1 (0.55) ESR1TTRDPP4APPPTPN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2250165-B1 TRIAZOLE OXADIAZOLES DERIVATIVES MERCK SERONO SA (CH) 2018-07-25 EP disclosed
US-8202856-B2 Triazole oxadiazoles derivatives MERCK SERONO SA (CH) 2012-06-19 US disclosed
US-20100305092-A1 TRIAZOLE OXADIAZOLES DERIVATIVES MERCK SERONO SA (CH) 2010-12-02 US disclosed
EP-2250165-A1 TRIAZOLE OXADIAZOLES DERIVATIVES Merck Serono S.A. (CH) 2010-11-17 EP disclosed
US-20100160369-A1 S1P1 Agonists and Methods of Making And Using EXELIXIS, INC. (US) 2010-06-24 US disclosed
WO-2010065760-A1 IMIDAZO [1,2A] PYRIDINE DERIVATIVES, THEIR USE AS S1P1 AGONISTS AND METHODS FOR THEIR PRODUCTION EXELIXIS, INC. (US) 2010-06-10 WO disclosed
US-7605171-B2 (3,4-disubstituted)propanoic carboxylates as S1P (Edg) receptor agonists MERCK & CO., INC. (US) 2009-10-20 US disclosed
EP-1697333-A4 (3,4-DISUBSTITUTED)PROPANOIC CARBOXYLATES AS S1P (EDG) RECEPTOR AGONISTS MERCK & CO INC (US) 2009-07-08 EP disclosed
WO-2009080663-A1 TRIAZOLE OXADIAZOLES DERIVATIVES MERCK SERONO S.A. (CH) 2009-07-02 WO disclosed
US-20080249093-A1 (3,4-Disubstituted)Propanoic Carboxylates as Sip (Edg) Receptor Agonists MERCK & CO., INC. (US) 2008-10-09 US disclosed
EP-1697333-A1 (3,4-DISUBSTITUTED)PROPANOIC CARBOXYLATES AS S1P (EDG) RECEPTOR AGONISTS Merck & Co., Inc. (US) 2006-09-06 EP disclosed
WO-2005058848-A1 (3,4-DISUBSTITUTED)PROPANOIC CARBOXYLATES AS S1P (EDG) RECEPTOR AGONISTS MERCK & CO., INC. (US) 2005-06-30 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 (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-20100305092-A1 TRIAZOLE OXADIAZOLES DERIVATIVES OXA1L, RO60, PDCD11 CSF1R 262/4885ESR1 2619/4885TTR 2868/4885
US-20080249093-A1 (3,4-Disubstituted)Propanoic Carboxylates as Sip (Edg) Receptor Agonists S1PR1, S1PR3, S1PR5 CSF1R 54/4885ESR1 752/4885TTR 3940/4885
US-20100160369-A1 S1P1 Agonists and Methods of Making And Using S1PR1, S1PR5, S1PR3 CSF1R 96/4885ESR1 1418/4885TTR 4431/4885

“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.