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SCHEMBL3855402

SCHEMBL3855402

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

nearest known ligand 0.52

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ CYP1A2 P05177 2/20 0.52
▸ CYP3A4 P08684 2/20 0.52
▸ CYP2C19 P33261 2/20 0.52
▸ ALDH1A1 P00352 4/20 0.39
▸ SMN1; SMN2 Q16637 3/20 0.39
▸ KDM4E B2RXH2 3/20 0.39
▸ HPGD P15428 3/20 0.39
▸ HSD17B10 Q99714 3/20 0.38
▸ L3MBTL1 Q9Y468 2/20 0.37
▸ TSHR P16473 2/20 0.36
▸ POLB P06746 1/20 0.36
▸ NPSR1 Q6W5P4 1/20 0.36
▸ MAPK1 P28482 2/20 0.35
▸ MEN1 O00255 1/20 0.35
▸ MAPT P10636 1/20 0.35
▸ KMT2A Q03164 1/20 0.35
▸ TBXAS1 P24557 3/20 0.35
▸ GAA P10253 2/20 0.35
▸ HTT P42858 1/20 0.34
▸ 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
SCHEMBL3826038 0.91 CYP2C19 (0.40) CYP1A2CYP3A4CYP2C19ALDH1A1SMN1; SMN2
SCHEMBL3826740 0.90 CYP1A2 (0.54) CYP1A2CYP3A4CYP2C19ALDH1A1SMN1; SMN2
SCHEMBL3822565 0.90 CYP1A2 (0.54) CYP1A2CYP3A4CYP2C19ALDH1A1SMN1; SMN2
SCHEMBL3826215 0.88 CYP1A2 (0.50) CYP1A2CYP3A4CYP2C19ALDH1A1SMN1; SMN2
SCHEMBL3820482 0.86 CYP1A2 (0.55) CYP1A2CYP3A4CYP2C19ALDH1A1SMN1; SMN2
SCHEMBL3819727 0.86 CYP1A2 (0.55) CYP1A2CYP3A4CYP2C19ALDH1A1SMN1; SMN2
SCHEMBL3821229 0.85 CYP1A2 (0.58) CYP1A2CYP3A4CYP2C19ALDH1A1SMN1; SMN2
SCHEMBL3822391 0.85 CYP1A2 (0.51) CYP1A2CYP3A4CYP2C19ALDH1A1SMN1; SMN2
SCHEMBL3827211 0.82 CYP1A2 (0.51) CYP1A2CYP3A4CYP2C19ALDH1A1SMN1; SMN2
SCHEMBL3828170 0.82 CYP1A2 (0.51) CYP1A2CYP3A4CYP2C19ALDH1A1SMN1; 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 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.