SCHEMBL3819727

SCHEMBL3819727

CCOC(=O)CCCC(C(=O)COC)C(=O)c1cncc(Br)c1

nearest known ligand 0.55

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
CYP1A2 P05177 2/20 0.55
CYP3A4 P08684 2/20 0.55
CYP2C19 P33261 2/20 0.55
ALDH1A1 P00352 3/20 0.41
HPGD P15428 3/20 0.41
KDM4E B2RXH2 3/20 0.41
SMN1; SMN2 Q16637 3/20 0.41
HSD17B10 Q99714 3/20 0.40
L3MBTL1 Q9Y468 2/20 0.39
RAB9A P51151 2/20 0.38
NPC1 O15118 1/20 0.38
TSHR P16473 2/20 0.38
POLB P06746 2/20 0.38
NPSR1 Q6W5P4 1/20 0.38
GAA P10253 2/20 0.37
MAPK1 P28482 1/20 0.37
HTT P42858 1/20 0.36
PKM P14618 1/20 0.36
HCAR2 Q8TDS4 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
SCHEMBL3826740 0.97 CYP1A2 (0.54) CYP1A2CYP3A4CYP2C19ALDH1A1HPGD
SCHEMBL3828170 0.93 CYP1A2 (0.51) CYP1A2CYP3A4CYP2C19ALDH1A1HPGD
SCHEMBL3820482 0.91 CYP1A2 (0.55) CYP1A2CYP3A4CYP2C19ALDH1A1HPGD
SCHEMBL3823937 0.90 CYP2C19 (0.42) CYP1A2CYP3A4CYP2C19ALDH1A1HPGD
SCHEMBL3829451 0.88 CYP2C19 (0.41) CYP1A2CYP3A4CYP2C19ALDH1A1HPGD
SCHEMBL3825654 0.88 CYP2C19 (0.41) CYP1A2CYP3A4CYP2C19ALDH1A1HPGD
SCHEMBL3822565 0.88 CYP1A2 (0.54) CYP1A2CYP3A4CYP2C19ALDH1A1HPGD
SCHEMBL3822391 0.88 CYP1A2 (0.51) CYP1A2CYP3A4CYP2C19ALDH1A1HPGD
SCHEMBL3821381 0.87 CYP2C19 (0.42) CYP1A2CYP3A4CYP2C19ALDH1A1HPGD
SCHEMBL3825091 0.86 CYP1A2 (0.59) CYP1A2CYP3A4CYP2C19ALDH1A1HPGD

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1581535-B3 PYRROLOPYRIDAZINE DERIVATIVES ASTELLAS PHARMA INC (JP) 2009-09-02 EP disclosed
EP-1581535-B9 PYRROLOPYRIDAZINE DERIVATIVES ASTELLAS PHARMA INC (JP) 2008-03-19 EP disclosed
US-7317009-B2 Pyrrolopyridazine derivatives ASTELLAS PHARMA INC. (JP) 2008-01-08 US disclosed
EP-1581535-B1 PYRROLOPYRIDAZINE DERIVATIVES ASTELLAS PHARMA INC (JP) 2007-10-24 EP disclosed
US-7153854-B2 Pyrrolopyridazine derivatives ASTELLAS PHARMA INC. (JP) 2006-12-26 US disclosed
US-20060270678-A1 Pyrrolopyridazine derivatives ASTELLAS PHARMA INC. (JP) 2006-11-30 US disclosed
EP-1581535-A1 PYRROLOPYRIDAZINE DERIVATIVES Astellas Pharma Inc. (JP) 2005-10-05 EP disclosed
US-20050075342-A1 Pyrrolopyridazine derivatives FUJISAWA PHARMACEUTICAL CO., LTD. (JP) 2005-04-07 US disclosed
WO-2004063197-A1 PYRROLOPYRIDAZINE DERIVATIVES FUJISAWA PHARMACEUTICAL CO., LTD. (JP) 2004-07-29 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 (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-20050075342-A1 Pyrrolopyridazine derivatives PDE4A, PDE5A, PDE12 CYP1A2 367/4885CYP3A4 202/4885CYP2C19 867/4885
US-20060270678-A1 Pyrrolopyridazine derivatives PDE4A, PDE5A, PDE12 CYP1A2 367/4885CYP3A4 202/4885CYP2C19 867/4885

“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.