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SCHEMBL5101593

SCHEMBL5101593

CCOC(=O)CCCCC(C(=O)COC1CCCCC1)C(=O)c1cncc(Br)c1

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ CYP1A2 P05177 2/20 0.47
▸ CYP3A4 P08684 2/20 0.47
▸ CYP2C19 P33261 2/20 0.47
▸ HSD17B10 Q99714 2/20 0.45
▸ SMN1; SMN2 Q16637 5/20 0.41
▸ ALDH1A1 P00352 5/20 0.41
▸ L3MBTL1 Q9Y468 3/20 0.41
▸ LMNA P02545 2/20 0.40
▸ NPC1 O15118 2/20 0.37
▸ RAB9A P51151 1/20 0.37
▸ ATM Q13315 1/20 0.37
▸ TSHR P16473 1/20 0.36
▸ MAPK1 P28482 1/20 0.36
▸ HPGD P15428 3/20 0.36
▸ KDM4E B2RXH2 2/20 0.36
▸ GAA P10253 2/20 0.35
▸ TAS1R3 Q7RTX0 1/20 0.35
▸ TAS1R1 Q7RTX1 1/20 0.35
▸ TAS1R2 Q8TE23 1/20 0.35
▸ ALOX12 P18054 1/20 0.35

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
SCHEMBL5101415 0.94 HSD17B10 (0.47) CYP1A2CYP3A4CYP2C19HSD17B10SMN1; SMN2
SCHEMBL5101045 0.92 CYP1A2 (0.37) CYP1A2CYP3A4CYP2C19HSD17B10SMN1; SMN2
SCHEMBL5095524 0.85 ALDH1A1 (0.38) CYP1A2CYP3A4CYP2C19HSD17B10SMN1; SMN2
SCHEMBL3824583 0.85 CYP1A2 (0.46) CYP1A2CYP3A4CYP2C19HSD17B10SMN1; SMN2
SCHEMBL3826740 0.85 CYP1A2 (0.54) CYP1A2CYP3A4CYP2C19HSD17B10SMN1; SMN2
SCHEMBL3822565 0.85 CYP1A2 (0.54) CYP1A2CYP3A4CYP2C19HSD17B10SMN1; SMN2
SCHEMBL3855402 0.83 CYP1A2 (0.52) CYP1A2CYP3A4CYP2C19HSD17B10SMN1; SMN2
SCHEMBL3820482 0.81 CYP1A2 (0.55) CYP1A2CYP3A4CYP2C19HSD17B10SMN1; SMN2
SCHEMBL3819727 0.81 CYP1A2 (0.55) CYP1A2CYP3A4CYP2C19HSD17B10SMN1; SMN2
SCHEMBL3826215 0.81 CYP1A2 (0.50) CYP1A2CYP3A4CYP2C19HSD17B10SMN1; SMN2

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-7317009-B2 Pyrrolopyridazine derivatives ASTELLAS PHARMA INC. (JP) 2008-01-08 — — US 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.