SCHEMBL3240028

SCHEMBL3240028

CC(C)(C)c1ccc(CNCCO)cc1

nearest known ligand 0.54

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GSR P00390 2/20 0.54
CA1 P00915 2/20 0.53
CA2 P00918 2/20 0.53
PDCD1 Q15116 1/20 0.51
CD274 Q9NZQ7 1/20 0.51
EPHX2 P34913 4/20 0.50
SMN1; SMN2 Q16637 1/20 0.50
ANPEP P15144 1/20 0.50
ERAP2 Q6P179 1/20 0.50
HDAC3 O15379 4/20 0.49
HDAC4 P56524 4/20 0.49
HDAC1 Q13547 4/20 0.49
HDAC7 Q8WUI4 4/20 0.49
HDAC2 Q92769 4/20 0.49
HDAC10 Q969S8 4/20 0.49
HDAC11 Q96DB2 4/20 0.49
HDAC8 Q9BY41 4/20 0.49
HDAC6 Q9UBN7 4/20 0.49
HDAC9 Q9UKV0 4/20 0.49
HDAC5 Q9UQL6 4/20 0.49

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
SCHEMBL25381118 0.88 CA1 (0.58) CA1CA2EPHX2ANPEPERAP2
SCHEMBL12829576 0.86 CA1 (0.57) CA1CA2EPHX2ANPEPERAP2
SCHEMBL20902781 0.83 CA1 (0.65) CA1CA2EPHX2ANPEPERAP2
SCHEMBL1625535 0.83 SMN1; SMN2 (0.64) GSRPDCD1CD274SMN1; SMN2KMT2A
SCHEMBL10223555 0.82 CA1 (0.54) CA1CA2EPHX2SMN1; SMN2ANPEP
SCHEMBL20902780 0.82 CA1 (0.71) CA1CA2EPHX2ANPEPERAP2
SCHEMBL10045129 0.82 HDAC3 (0.61) CA1CA2SMN1; SMN2ANPEPERAP2
SCHEMBL13168316 0.81 CA1 (0.53) CA1CA2EPHX2ANPEPERAP2
SCHEMBL1846372 0.81 SMN1; SMN2 (0.50) GSRPDCD1CD274SMN1; SMN2
SCHEMBL10045164 0.81 HDAC3 (0.63) CA1CA2SMN1; SMN2HDAC3HDAC4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8802663-B2 Pyrazole oxadiazole derivatives as S1P1 agonists MERCK SERONO SA (CH) 2014-08-12 US disclosed
CN-101379022-B Benzamide and heteroarene derivatives HOFFMANN LA ROCHE 2013-05-01 CN disclosed
EP-1984322-B1 BENZAMIDE AND HETEROARENE DERIVATIVES HOFFMANN LA ROCHE (CH) 2012-09-26 EP disclosed
EP-1984340-B1 ANTHRANILAMIDE/2-AMINO-HETEROARENE CARBOXAMIDE DERIVATIVES HOFFMANN LA ROCHE (CH) 2012-06-27 EP disclosed
CN-101379036-B Anthranilamide/2-amino-heteroarene carboxamide derivatives HOFFMANN LA ROCHE 2011-06-01 CN disclosed
US-7745477-B2 Heteroaryl and benzyl amide compounds HOFFMAN-LA ROCHE INC. (US) 2010-06-29 US disclosed
US-7678818-B2 Anthranilamide and 2-amino-heteroarene-carboxamide compounds HOFFMANN-LA ROCHE INC. (US) 2010-03-16 US disclosed
CN-101379036-A Anthranilamide/2-amino-heteroarene carboxamide derivatives HOFFMANN LA ROCHE (CH) 2009-03-04 CN disclosed
CN-101379022-A Benzamide and heteroarene derivatives HOFFMANN LA ROCHE (CH) 2009-03-04 CN disclosed
US-20070219261-A1 Anthranilamide and 2-amino-heteroarene-carboxamide compounds HOFFMANN-LA ROCHE INC. 2007-09-20 US disclosed
US-7259183-B2 Indole, indazole and indoline derivatives as CETP inhibitors HOFFMANN-LA ROCHE INC. (US) 2007-08-21 US disclosed
US-20070185058-A1 Heteroaryl and benzyl amide compounds HOFFMANN-LA ROCHE INC. 2007-08-09 US disclosed
EP-1776338-A1 INDOLE, INDAZOLE OR INDOLINE DERIVATIVES F. Hoffmann-Roche AG (CH) 2007-04-25 EP disclosed
US-20060030613-A1 Indole, indazole and indoline derivatives as CETP inhibitors F. HOFFMANN-LA ROCHE AG (CH) 2006-02-09 US disclosed
WO-2006013048-A1 INDOLE, INDAZOLE OR INDOLINE DERIVATIVES F.HOFFMANN-LA ROCHE AG (CH) 2006-02-09 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-20060030613-A1 Indole, indazole and indoline derivatives as CETP inhibitors CETP, NAT1, MTTP GSR 2969/4885CA1 4376/4885CA2 2610/4885
US-20070185058-A1 Heteroaryl and benzyl amide compounds CYP1B1, CYP4B1, ABCG2 GSR 2238/4885CA1 4780/4885CA2 3882/4885
US-20070219261-A1 Anthranilamide and 2-amino-heteroarene-carboxamide compounds AADAT, AAAS, AADAC GSR 4244/4885CA1 1280/4885CA2 411/4885

“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.