SCHEMBL2003091

SCHEMBL2003091

O=C(O)c1cn(Cc2ccccc2)c2ccc(O)cc12

nearest known ligand 0.67

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PLA2G2A P14555 1/20 0.64
LMNA P02545 1/20 0.62
L3MBTL1 Q9Y468 2/20 0.53
ADORA1 P30542 1/20 0.53
MAPK1 P28482 1/20 0.52
NPSR1 Q6W5P4 3/20 0.51
PDE4A P27815 1/20 0.51
PDE4B Q07343 1/20 0.51
PDE4C Q08493 1/20 0.51
PDE4D Q08499 1/20 0.51
CNR1 P21554 1/20 0.50
CNR2 P34972 1/20 0.50
CYP1A2 P05177 1/20 0.50
CYP2C9 P11712 1/20 0.50
CYP2C19 P33261 1/20 0.50
HTT P42858 1/20 0.50
KDM4E B2RXH2 1/20 0.50
MEN1 O00255 1/20 0.50
ALDH1A1 P00352 1/20 0.50
GAA P10253 1/20 0.50

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
SCHEMBL2003405 0.89 SERPINE1 (0.59) PLA2G2ALMNAL3MBTL1ADORA1MAPK1
SCHEMBL8358588 0.86 LMNA (0.62) LMNAL3MBTL1ADORA1MAPK1NPSR1
SCHEMBL1606606 0.83 LMNA (0.80) LMNAL3MBTL1ADORA1MAPK1NPSR1
SCHEMBL3386836 0.83 LTB4R (0.66) PLA2G2ALMNAMAPK1NPSR1CNR1
SCHEMBL31693495 0.82 MCL1 (0.54) PLA2G2ALMNACNR1CNR2MEN1
SCHEMBL30547726 0.82 KDM4E (0.62) PLA2G2ALMNAPDE4APDE4BPDE4C
SCHEMBL8356932 0.81 LMNA (0.73) PLA2G2ALMNACNR1CNR2KDM4E
Hydrochloric Acid SCHEMBL31693418 0.81 MCL1 (0.53) PLA2G2ALMNACNR1CNR2MEN1
SCHEMBL23704991 0.81 KMT2A (0.49) PLA2G2ACNR1CNR2KDM4EALDH1A1
SCHEMBL2004159 0.81 PLA2G2A (0.81) PLA2G2ALMNACNR2ALDH1A1

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 28 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8884020-B2 Indole compounds IRONWOOD PHARMACEUTICALS, INC. (US) 2014-11-11 US disclosed
US-8884020-B2 Indole compounds IRONWOOD PHARMACEUTICALS, INC. (US) 2014-11-11 US disclosed
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
EP-2610244-A1 Indole compounds Ironwood Pharmaceuticals, Inc. (US) 2013-07-03 EP disclosed
CN-102850324-A Indole compounds MICROBIA INC 2013-01-02 CN disclosed
US-7960544-B2 Useful indole compounds IRONWOOD PHARMACEUTICALS, INC. (US) 2011-06-14 US disclosed
US-7960544-B2 Useful indole compounds IRONWOOD PHARMACEUTICALS, INC. (US) 2011-06-14 US 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
EP-2049520-A2 INDOLE COMPOUNDS Ironwood Pharmaceuticals, Inc. (US) 2009-04-22 EP disclosed
EP-1984334-A2 INDOLE-3-CARBOXYLIC ACID AMIDE, ESTER, THIOAMIDE AND THIOL ESTER COMPOUNDS BEARING ARYL OR HETEROARYL GROUPS HAVING SPHINGOSINE-1-PHOSPHATE (S1P) RECEPTOR ANTAGONIST BIOLOGICAL ACTIVITY Allergan, Inc. (US) 2008-10-29 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
WO-2007095561-A2 INDOLE-3-CARBOXYLIC ACID AMIDE, ESTER, THIOAMIDE AND THIOL ESTER COMPOUNDS BEARING ARYL OR HETEROARYL GROUPS HAVING SPHINGOSINE-1-PHOSPHATE (S1P) RECEPTOR ANTAGONIST BIOLOGICAL ACTIVITY ALLERGAN, INC. (US) 2007-08-23 WO disclosed
US-20070191313-A1 INDOLE-3-CARBOXYLIC ACID AMIDE, ESTER, THIOAMIDE AND THIOL ESTER COMPOUNDS BEARING ARYL OR HETEROARYL GROUPS HAVING SPHINGOSINE-1-PHOSPHATE (S1P) RECEPTOR ANTAGONIST BIOLOGICAL ACTIVITY ALLERGAN, INC. 2007-08-16 US disclosed
EP-0746544-B1 NOVEL INDOLE DERIVATIVES USEFUL TO TREAT ESTROGEN-RELATED NEOPLASMS AND DISORDERS MERRELL PHARMA INC (US) 1998-09-09 EP disclosed
CN-1141627-A Indole derivatives for the treatment of estrogen-related tumors and diseases MERRELL DOW PHARMA (US) 1997-01-29 CN disclosed
EP-0746544-A1 NOVEL INDOLE DERIVATIVES USEFUL TO TREAT ESTROGEN-RELATED NEOPLASMS AND DISORDERS MERRELL PHARMACEUTICALS INC. (US) 1996-12-11 EP disclosed
WO-1995022524-A1 NOVEL INDOLE DERIVATIVES USEFUL TO TREAT ESTROGEN-RELATED NEOPLASMS AND DISORDERS MERRELL PHARMACEUTICALS INC. (US) 1995-08-24 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-20100197708-A1 INDOLE COMPOUNDS IDO1, IDO2, TPH2 PLA2G2A 3285/4885LMNA 3450/4885L3MBTL1 2079/4885
US-20070203209-A1 Useful indole compounds TPH2, HRH2, HRH1 PLA2G2A 486/4885LMNA 4592/4885L3MBTL1 4209/4885
US-20070191313-A1 INDOLE-3-CARBOXYLIC ACID AMIDE, ESTER, THIOAMIDE AND THIOL ESTER COMPOUNDS BEARING ARYL OR HETEROARYL GROUPS HAVING SPHINGOSINE-1-PHOSPHATE (S1P) RECEPTOR ANTAGONIST BIOLOGICAL ACTIVITY S1PR3, S1PR1, S1PR2 PLA2G2A 587/4885LMNA 4315/4885L3MBTL1 2567/4885

“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.