SCHEMBL5583985

SCHEMBL5583985

O=[N+]([O-])c1ccccc1CCOCCl

nearest known ligand 0.62

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 8/20 0.62
TSHR P16473 1/20 0.62
HPGD P15428 1/20 0.53
HTT P42858 1/20 0.49
NPC1 O15118 3/20 0.47
RAB9A P51151 3/20 0.47
RECQL P46063 1/20 0.47
SMN1; SMN2 Q16637 2/20 0.42
CYP3A4 P08684 1/20 0.42
CYP2D6 P10635 1/20 0.42
CYP2C19 P33261 1/20 0.42
L3MBTL1 Q9Y468 2/20 0.42
MAPT P10636 1/20 0.42
MAPK1 P28482 1/20 0.42
TDP1 Q9NUW8 2/20 0.42
SIGMAR1 Q99720 1/20 0.41
MAOB P27338 1/20 0.41
LMNA P02545 2/20 0.41
CA12 O43570 1/20 0.40
CA2 P00918 1/20 0.40

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
SCHEMBL7135820 0.89 ALDH1A1 (0.60) ALDH1A1TSHRHPGDHTTNPC1
SCHEMBL38655942 0.88 ALDH1A1 (0.65) ALDH1A1TSHRHPGDHTTNPC1
SCHEMBL5583988 0.88 ALDH1A1 (0.65) ALDH1A1TSHRHPGDHTTNPC1
SCHEMBL8393234 0.83 ALDH1A1 (0.53) ALDH1A1TSHRHPGDHTTNPC1
SCHEMBL5186181 0.80 ALDH1A1 (0.74) ALDH1A1TSHRHPGDHTTNPC1
SCHEMBL3202573 0.79 ALDH1A1 (0.72) ALDH1A1TSHRHPGDHTTNPC1
SCHEMBL17339105 0.79 ALDH1A1 (0.56) ALDH1A1TSHRHPGDHTTNPC1
SCHEMBL291299 0.79 ALDH1A1 (0.56) ALDH1A1TSHRHPGDHTTNPC1
SCHEMBL8957406 0.79 ALDH1A1 (0.56) ALDH1A1TSHRHPGDHTTNPC1
SCHEMBL874591 0.79 ALDH1A1 (0.56) ALDH1A1TSHRHPGDHTTNPC1

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
EP-1425417-B1 INTERACTION DETECTION ON SEVERAL PROBE ARRAYS CLONDIAG CHIP TECH GMBH (DE) 2007-10-31 EP disclosed
US-20050147984-A1 Interaction detection on several probe arrays CLONDIAG CHIP TECHNOLOGIES GMBH (DE) 2005-07-07 US disclosed
EP-1425417-A2 INTERACTION DETECTION ON SEVERAL PROBE ARRAYS Clondiag Chip Technologies GmbH (DE) 2004-06-09 EP disclosed
US-20030181742-A1 Process for the preparation of pregnane derivatives KURARAY CO., LTD. (JP) 2003-09-25 US disclosed
EP-1325928-A1 PROCESS FOR THE PREPARATION OF PREGNANE DERIVATIVES Kuraray Co., Ltd. (JP) 2003-07-09 EP disclosed
WO-2003018838-A2 INTERACTION DETECTION ON SEVERAL PROBE ARRAYS CLONDIAG CHIP TECHNOLOGIES GMBH (DE) 2003-03-06 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 (1 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-20030181742-A1 Process for the preparation of pregnane derivatives CYP21A2, CYP11B2, CYP17A1 ALDH1A1 1934/4885TSHR 1634/4885HPGD 190/4885

“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.