SCHEMBL2171037

SCHEMBL2171037

COc1cccn2cc(C(F)(F)F)nc12

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PDE4B Q07343 2/20 0.42
PDE3A Q14432 2/20 0.42
ALDH1A1 P00352 5/20 0.41
NPC1 O15118 4/20 0.41
RAB9A P51151 4/20 0.41
L3MBTL1 Q9Y468 3/20 0.41
SMN1; SMN2 Q16637 2/20 0.41
NFKB1 P19838 2/20 0.41
NFKB2 Q00653 2/20 0.41
RELA Q04206 2/20 0.41
PTGS2 P35354 1/20 0.41
FEN1 P39748 1/20 0.40
KDM4E B2RXH2 6/20 0.39
MAPT P10636 4/20 0.39
RECQL P46063 1/20 0.39
PDE10A Q9Y233 1/20 0.38
HPGD P15428 3/20 0.38
NPSR1 Q6W5P4 3/20 0.36
LMNA P02545 2/20 0.36
MITF O75030 1/20 0.36

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
SCHEMBL22357555 0.80 PDE4B (0.39) PDE4BPDE3AALDH1A1NPC1RAB9A
SCHEMBL20088859 0.79 PDE4B (0.38) PDE4BPDE3AALDH1A1NPC1RAB9A
SCHEMBL20713184 0.79 NPC1 (0.53) ALDH1A1NPC1RAB9AL3MBTL1SMN1; SMN2
SCHEMBL24424563 0.77 SCN5A (0.35) ALDH1A1NPC1RAB9ASMN1; SMN2NFKB1
SCHEMBL1892615 0.77 USP7 (0.38) ALDH1A1NPC1RAB9ASMN1; SMN2NFKB1
SCHEMBL14679593 0.77 PSEN1 (0.50) ALDH1A1NPC1RAB9AL3MBTL1SMN1; SMN2
SCHEMBL2170778 0.76 FEN1 (0.36) ALDH1A1NPC1RAB9AFEN1KDM4E
SCHEMBL2173235 0.76 MAT2A (0.38) ALDH1A1NPC1RAB9ASMN1; SMN2NFKB1
SCHEMBL24857447 0.76 CA2 (0.34) ALDH1A1NPC1RAB9AL3MBTL1SMN1; SMN2
SCHEMBL14836967 0.76 SDHB (0.43) ALDH1A1L3MBTL1KDM4EHPGDLMNA

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-20110224250-A1 ISOQUINOLINE DERIVATIVE, AND PDE INHIBITOR COMPRISING SAME AS ACTIVE INGREDIENT KYORIN PHARMACEUTICAL CO., LTD. (JP) 2011-09-15 US disclosed
US-20110224250-A1 ISOQUINOLINE DERIVATIVE, AND PDE INHIBITOR COMPRISING SAME AS ACTIVE INGREDIENT KYORIN PHARMACEUTICAL CO., LTD. (JP) 2011-09-15 US disclosed
US-20110224250-A1 ISOQUINOLINE DERIVATIVE, AND PDE INHIBITOR COMPRISING SAME AS ACTIVE INGREDIENT KYORIN PHARMACEUTICAL CO., LTD. (JP) 2011-09-15 US disclosed
EP-2351748-A1 ISOQUINOLINE DERIVATIVE, AND PDE INHIBITOR COMPRISING SAME AS ACTIVE INGREDIENT Kyorin Pharmaceutical Co., Ltd. (JP) 2011-08-03 EP disclosed
EP-2348018-A1 HETEROCYCLIC BIARYL DERIVATIVE, AND PDE INHIBITOR COMPRISING SAME AS ACTIVE INGREDIENT Kyorin Pharmaceutical Co., Ltd. (JP) 2011-07-27 EP disclosed
US-20110178041-A1 HETEROCYCLIC BIARYL DERIVATIVE AND PDE INHIBITOR COMPRISING SAME AS ACTIVE INGREDIENT KYORIN PHARMACEUTICAL CO., LTD. (JP) 2011-07-21 US disclosed
US-20110178041-A1 HETEROCYCLIC BIARYL DERIVATIVE AND PDE INHIBITOR COMPRISING SAME AS ACTIVE INGREDIENT KYORIN PHARMACEUTICAL CO., LTD. (JP) 2011-07-21 US disclosed
US-20110178041-A1 HETEROCYCLIC BIARYL DERIVATIVE AND PDE INHIBITOR COMPRISING SAME AS ACTIVE INGREDIENT KYORIN PHARMACEUTICAL CO., LTD. (JP) 2011-07-21 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-20110178041-A1 HETEROCYCLIC BIARYL DERIVATIVE AND PDE INHIBITOR COMPRISING SAME AS ACTIVE INGREDIENT PDE3A, PDE2A, PDE3B PDE4B 6/4885PDE3A 1/4885ALDH1A1 190/4885
US-20110224250-A1 ISOQUINOLINE DERIVATIVE, AND PDE INHIBITOR COMPRISING SAME AS ACTIVE INGREDIENT PDE5A, PDE2A, PDE3A PDE4B 9/4885PDE3A 3/4885ALDH1A1 162/4885

“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.