SCHEMBL3824583

SCHEMBL3824583

CCOC(=O)CCCC(C(=O)COCC1CCCCC1)C(=O)c1cncc(Br)c1

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CYP1A2 P05177 2/20 0.46
CYP3A4 P08684 2/20 0.46
CYP2C19 P33261 2/20 0.46
HSD17B10 Q99714 3/20 0.44
ALDH1A1 P00352 5/20 0.41
SMN1; SMN2 Q16637 4/20 0.41
L3MBTL1 Q9Y468 3/20 0.41
LMNA P02545 2/20 0.39
NPC1 O15118 2/20 0.36
ALOX12 P18054 1/20 0.36
ATM Q13315 1/20 0.36
TSHR P16473 2/20 0.35
MAPK1 P28482 1/20 0.35
HPGD P15428 3/20 0.35
KDM4E B2RXH2 2/20 0.35
GAA P10253 2/20 0.35
TAS1R3 Q7RTX0 1/20 0.35
TAS1R1 Q7RTX1 1/20 0.35
TAS1R2 Q8TE23 1/20 0.35
RAB9A P51151 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
SCHEMBL3822298 0.95 HSD17B10 (0.46) CYP1A2CYP3A4CYP2C19HSD17B10ALDH1A1
SCHEMBL3820254 0.87 PTGIR (0.40) CYP1A2CYP3A4CYP2C19HSD17B10ALDH1A1
SCHEMBL3821149 0.86 PTGIR (0.38) CYP1A2CYP3A4CYP2C19HSD17B10ALDH1A1
SCHEMBL3822635 0.85 CYP2C19 (0.37) CYP1A2CYP3A4CYP2C19HSD17B10ALDH1A1
SCHEMBL5101593 0.85 CYP1A2 (0.47) CYP1A2CYP3A4CYP2C19HSD17B10ALDH1A1
SCHEMBL3822391 0.83 CYP1A2 (0.51) CYP1A2CYP3A4CYP2C19HSD17B10ALDH1A1
SCHEMBL3822057 0.83 CYP1A2 (0.36) CYP1A2CYP3A4CYP2C19HSD17B10ALDH1A1
SCHEMBL3820482 0.83 CYP1A2 (0.55) CYP1A2CYP3A4CYP2C19HSD17B10ALDH1A1
SCHEMBL3819727 0.83 CYP1A2 (0.55) CYP1A2CYP3A4CYP2C19HSD17B10ALDH1A1
SCHEMBL5101415 0.81 HSD17B10 (0.47) CYP1A2CYP3A4CYP2C19HSD17B10ALDH1A1

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.