SCHEMBL963553

SCHEMBL963553

Cn1nc(C(F)F)c(/C=C/C(=O)O)c1-n1ccc2cccnc21

nearest known ligand 0.36

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PARP1 P09874 1/20 0.36
MTNR1A P48039 1/20 0.35
HDAC3 O15379 2/20 0.35
HDAC4 P56524 2/20 0.35
HDAC1 Q13547 2/20 0.35
HDAC7 Q8WUI4 2/20 0.35
HDAC2 Q92769 2/20 0.35
HDAC10 Q969S8 2/20 0.35
HDAC11 Q96DB2 2/20 0.35
HDAC8 Q9BY41 2/20 0.35
HDAC6 Q9UBN7 2/20 0.35
HDAC9 Q9UKV0 2/20 0.35
HDAC5 Q9UQL6 2/20 0.35
SLC22A12 Q96S37 4/20 0.35
ENPP1 P22413 1/20 0.34
ALDH1A1 P00352 1/20 0.34
GAA P10253 1/20 0.34
CYP2C19 P33261 1/20 0.34
CDC7 O00311 1/20 0.34
CDK2 P24941 1/20 0.34

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
SCHEMBL963554 1.00 PARP1 (0.36) PARP1MTNR1AHDAC3HDAC4HDAC1
SCHEMBL966214 0.86 LMNA (0.36) PARP1MTNR1AHDAC3HDAC4HDAC1
SCHEMBL965190 0.86 ALDH1A1 (0.47) PARP1MTNR1AHDAC3HDAC4HDAC1
SCHEMBL965188 0.86 ALDH1A1 (0.47) PARP1MTNR1AHDAC3HDAC4HDAC1
SCHEMBL962664 0.86 CDC7 (0.37) PARP1MTNR1ASLC22A12ENPP1CYP2C19
SCHEMBL962639 0.84 ELANE (0.36) PARP1MTNR1AHDAC3HDAC4HDAC1
SCHEMBL962638 0.84 ELANE (0.36) PARP1MTNR1AHDAC3HDAC4HDAC1
SCHEMBL966215 0.83 MTNR1A (0.35) PARP1MTNR1ASLC22A12ENPP1CYP2C19
SCHEMBL966216 0.83 MTNR1A (0.35) PARP1MTNR1ASLC22A12ENPP1CYP2C19
SCHEMBL966634 0.82 PARP1 (0.34) PARP1MTNR1AHDAC3HDAC4HDAC1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20110009384-A1 FUSED RING COMPOUNDS AS PARTIAL AGONISTS OF PPAR-GAMMA TAKEDA PHARMACEUTICAL COMPANY LIMITED 2011-01-13 US disclosed
EP-2118066-A1 FUSED RING COMPOUNDS AS PARTIAL AGONISTS OF PPAR-GAMMA Takeda Pharmaceutical Company Limited (JP) 2009-11-18 EP disclosed
WO-2008099794-A1 FUSED RING COMPOUNDS AS PARTIAL AGONISTS OF PPAR-GAMMA TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2008-08-21 WO disclosed
US-20080194617-A1 Fused ring compound TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2008-08-14 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 (2 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-20080194617-A1 Fused ring compound SLC5A1, SLC5A2, GPR119 PARP1 1867/4885MTNR1A 310/4885HDAC3 131/4885
US-20110009384-A1 FUSED RING COMPOUNDS AS PARTIAL AGONISTS OF PPAR-GAMMA PPARA, PPARD, PPARG PARP1 1594/4885MTNR1A 69/4885HDAC3 103/4885

“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.