SCHEMBL4513973

SCHEMBL4513973

O=C(O)/C=C/c1ccc(C#Cc2cccc(NCC3CC3)c2)cc1

nearest known ligand 0.56

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
FFAR1 O14842 4/20 0.56
PTGES O14684 1/20 0.43
HDAC4 P56524 4/20 0.42
MEF2D Q14814 3/20 0.42
PIM2 Q9P1W9 1/20 0.41
PTPN11 Q06124 1/20 0.40
CRHR1 P34998 1/20 0.39
HAO1 Q9UJM8 1/20 0.39
ACACB O00763 1/20 0.38
AKR1C3 P42330 1/20 0.38
AKR1C2 P52895 1/20 0.38
PKM P14618 1/20 0.38
RARB P10826 1/20 0.37
KDM4E B2RXH2 1/20 0.37
MEN1 O00255 1/20 0.37
NPC1 O15118 1/20 0.37
LMNA P02545 1/20 0.37
MAPT P10636 1/20 0.37
CASP3 P42574 1/20 0.37
RAB9A P51151 1/20 0.37

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
SCHEMBL4523871 0.83 FFAR1 (0.54) FFAR1PTGESHDAC4MEF2DACACB
SCHEMBL27792994 0.74 FFAR1 (1.00) FFAR1HDAC4AKR1C3AKR1C2PKM
SCHEMBL22207642 0.74 FFAR1 (1.00) FFAR1HDAC4AKR1C3AKR1C2PKM
SCHEMBL846442 0.74 HDAC1 (0.53) FFAR1HDAC4PIM2AKR1C3AKR1C2
SCHEMBL846443 0.74 HDAC1 (0.53) FFAR1HDAC4PIM2AKR1C3AKR1C2
SCHEMBL4519671 0.72 PTGES (0.45) FFAR1PTGESHDAC4ACACBHDAC3
SCHEMBL4513979 0.71 FFAR1 (0.57) FFAR1HDAC4AKR1C3AKR1C2PKM
SCHEMBL4513984 0.71 FFAR1 (0.57) FFAR1HDAC4AKR1C3AKR1C2PKM
SCHEMBL5706404 0.71 FFAR1 (0.53) FFAR1HDAC4ACACBAKR1C3AKR1C2
SCHEMBL4523880 0.71 FFAR1 (0.53) FFAR1PTGES

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7638648-B2 Compounds having selective cytochrome P450RAI-1 or selective cytochrome P450RAI-2 inhibitory activity and methods of obtaining the same ALLERGAN INC. (US) 2009-12-29 US disclosed
US-7468391-B2 Methods for treating retinoid responsive disorders using selective inhibitors of CYP26A and CYP26B ALLERGAN, INC. (US) 2008-12-23 US disclosed
US-20080004455-A1 Compounds having selective cytochrome P450RAI-1 or selective cytochrome P450RAI-2 inhibitory activity and methods of obtaining the same ALLERGAN, INC. (US) 2008-01-03 US disclosed
US-7226951-B2 Compounds having selective cytochrome P450RAI-1 or selective cytochrome P450RAI-2 inhibitory activity and methods of obtaining the same ALLERGAN, INC. (US) 2007-06-05 US disclosed
US-20050187298-A1 Methods for treating retinoid responsive disorders using selective inhibitors of CYP26A and CYP26B ALLERGAN, INC. (US) 2005-08-25 US disclosed
US-20050176689-A1 Compounds having selective cytochrome P450RAI-1 or selective cytochrome P450RAI-2 inhibitory activity and methods of obtaining the same ALLERGAN, INC. 2005-08-11 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-20050176689-A1 Compounds having selective cytochrome P450RAI-1 or selective cytochrome P450RAI-2 inhibitory activity and methods of obtaining the same CYP1A2, CYP2A7, CYP3A7 FFAR1 1474/4885PTGES 545/4885HDAC4 3675/4885
US-20050187298-A1 Methods for treating retinoid responsive disorders using selective inhibitors of CYP26A and CYP26B CYP26B1, CYP2A6, CYP21A2 FFAR1 864/4885PTGES 626/4885HDAC4 2502/4885
US-20080004455-A1 Compounds having selective cytochrome P450RAI-1 or selective cytochrome P450RAI-2 inhibitory activity and methods of obtaining the same CYP1A2, CYP2A7, CYP3A7 FFAR1 1474/4885PTGES 545/4885HDAC4 3675/4885

“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.