SCHEMBL2005017

SCHEMBL2005017

Fc1cccc2[nH]ccc12.O=C(c1c[nH]c2ccccc12)C(F)(F)F

nearest known ligand 0.74

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPK1 P28482 1/20 0.74
PIM3 Q86V86 1/20 0.51
GPR84 Q9NQS5 1/20 0.49
AHR P35869 1/20 0.47
ALDH1A1 P00352 3/20 0.47
PBRM1 Q86U86 1/20 0.47
ATM Q13315 1/20 0.47
IGF1R P08069 1/20 0.46
SRC P12931 1/20 0.46
GABRP O00591 1/20 0.45
GABRD O14764 1/20 0.45
GABRA1 P14867 1/20 0.45
GABRB1 P18505 1/20 0.45
GABRG2 P18507 1/20 0.45
GABRB3 P28472 1/20 0.45
GABRA5 P31644 1/20 0.45
GABRA3 P34903 1/20 0.45
GABRA2 P47869 1/20 0.45
GABRB2 P47870 1/20 0.45
GABRA4 P48169 1/20 0.45

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
SCHEMBL2040397 0.86 MAPK1 (1.00) MAPK1PIM3GPR84AHRALDH1A1
SCHEMBL2037236 0.76 PIM3 (0.59) MAPK1PIM3GPR84
SCHEMBL2040347 0.76 MAPK1 (0.59) MAPK1PIM3GPR84AHRPBRM1
SCHEMBL30065220 0.74 AHR (0.56) MAPK1GPR84AHRKMT2A
SCHEMBL680718 0.74 AHR (0.56) MAPK1GPR84AHRKMT2A
SCHEMBL18805064 0.74 AHR (0.56) MAPK1GPR84AHRKMT2A
SCHEMBL2828218 0.74 MAPK1 (0.76) MAPK1PIM3GPR84AHRALDH1A1
SCHEMBL28059877 0.73 MAPK1 (0.74) MAPK1GPR84ALDH1A1PBRM1ATM
SCHEMBL3943383 0.73 TUBB4A (0.50) MAPK1GPR84AHRALDH1A1IGF1R
Trifluoroacetic Acid SCHEMBL17895843 0.72 MAPK1 (0.73) MAPK1GPR84AHRALDH1A1PBRM1

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 MAPK1 2437/4885PIM3 1405/4885GPR84 699/4885
US-20070203209-A1 Useful indole compounds TPH2, HRH2, HRH1 MAPK1 4072/4885PIM3 4450/4885GPR84 164/4885
US-20090264653-A1 USEFUL INDOLE COMPOUNDS FAAH, FAAH2, AANAT MAPK1 4420/4885PIM3 4681/4885GPR84 1246/4885

“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.