SCHEMBL2004209

SCHEMBL2004209

COC(=O)c1cccc2[nH]ccc12.O=[N+]([O-])c1cccc2[nH]ccc12

nearest known ligand 0.49

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NR4A2 P43354 1/20 0.49
CREBBP Q92793 1/20 0.49
ALDH1A1 P00352 6/20 0.46
TUBB4A P04350 1/20 0.45
TUBB P07437 1/20 0.45
TUBA3C P0DPH7 1/20 0.45
TUBA1B P68363 1/20 0.45
TUBA4A P68366 1/20 0.45
TUBB4B P68371 1/20 0.45
TUBB3 Q13509 1/20 0.45
TUBB2A Q13885 1/20 0.45
TUBB8 Q3ZCM7 1/20 0.45
TUBA3E Q6PEY2 1/20 0.45
TUBA1A Q71U36 1/20 0.45
TUBA1C Q9BQE3 1/20 0.45
TUBB6 Q9BUF5 1/20 0.45
TUBB2B Q9BVA1 1/20 0.45
TUBB1 Q9H4B7 1/20 0.45
TSHR P16473 2/20 0.43
KMT2A Q03164 3/20 0.43

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
SCHEMBL45030 0.86 NR4A2 (0.63) NR4A2CREBBPTUBB4ATUBBTUBA3C
SCHEMBL30430559 0.86 NR4A2 (0.63) NR4A2CREBBPTUBB4ATUBBTUBA3C
SCHEMBL28549 0.82 ALDH1A1 (0.64) ALDH1A1TSHRKMT2ASMN1; SMN2MEN1
SCHEMBL29471420 0.82 ALDH1A1 (0.64) ALDH1A1TSHRKMT2ASMN1; SMN2MEN1
SCHEMBL8416055 0.81 TDP1 (0.58) ALDH1A1TSHRKMT2ASMN1; SMN2MEN1
Pyrimidine SCHEMBL28425509 0.80 NR4A2 (0.52) NR4A2CREBBPTUBB4ATUBBTUBA3C
SCHEMBL2843773 0.77 NR4A2 (0.62) NR4A2CREBBPALDH1A1TSHRKMT2A
Pyridine SCHEMBL28511928 0.77 NR4A2 (0.52) NR4A2CREBBPTUBB4ATUBBTUBA3C
SCHEMBL9226644 0.76 MEN1 (0.49) ALDH1A1TSHRKMT2ASMN1; SMN2MEN1
SCHEMBL11322471 0.75 KMT2A (0.48) ALDH1A1TSHRKMT2ASMN1; SMN2MEN1

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-8884020-B2 Indole compounds IRONWOOD PHARMACEUTICALS, INC. (US) 2014-11-11 US disclosed
EP-2610244-A1 Indole compounds Ironwood Pharmaceuticals, Inc. (US) 2013-07-03 EP disclosed
US-7960544-B2 Useful indole compounds IRONWOOD PHARMACEUTICALS, INC. (US) 2011-06-14 US disclosed
US-20100197708-A1 INDOLE COMPOUNDS WELLS FARGO BANK, NATIONAL ASSOCIATION 2010-08-05 US disclosed
US-20090264653-A1 USEFUL INDOLE COMPOUNDS IRONWOOD PHARMACEUTICALS, INC. 2009-10-22 US disclosed
EP-2049520-A2 INDOLE COMPOUNDS Ironwood Pharmaceuticals, Inc. (US) 2009-04-22 EP disclosed
WO-2008019357-A2 INDOLE COMPOUNDS IRONWOOD PHARMACEUTICALS, INC. (US) 2008-02-14 WO disclosed
US-20070203209-A1 Useful indole compounds IRONWOOD PHARMACEUTICALS, INC. 2007-08-30 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 (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-20100197708-A1 INDOLE COMPOUNDS IDO1, IDO2, TPH2 NR4A2 839/4885CREBBP 144/4885ALDH1A1 1229/4885
US-20070203209-A1 Useful indole compounds TPH2, HRH2, HRH1 NR4A2 133/4885CREBBP 819/4885ALDH1A1 1494/4885
US-20090264653-A1 USEFUL INDOLE COMPOUNDS FAAH, FAAH2, AANAT NR4A2 4028/4885CREBBP 2571/4885ALDH1A1 178/4885

“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.