SCHEMBL6180221

SCHEMBL6180221

O=C(Nc1cc([N+](=O)[O-])c(CCCl)c2ccccc12)OCc1ccccc1

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
RAB9A P51151 5/20 0.47
NPC1 O15118 4/20 0.47
TACR3 P29371 1/20 0.42
MAPT P10636 2/20 0.41
MAOB P27338 1/20 0.41
KMT2A Q03164 2/20 0.41
ALDH1A1 P00352 2/20 0.41
MEN1 O00255 1/20 0.41
MITF O75030 1/20 0.41
LMNA P02545 1/20 0.41
MAPK1 P28482 1/20 0.41
HTT P42858 1/20 0.41
CCR6 P51684 1/20 0.41
NPSR1 Q6W5P4 1/20 0.41
PLAU P00749 1/20 0.41
MGLL Q99685 1/20 0.40
CYP19A1 P11511 1/20 0.40
GAA P10253 1/20 0.40
POLB P06746 1/20 0.39
SMN1; SMN2 Q16637 1/20 0.39

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
SCHEMBL6177706 0.90 RAB9A (0.45) RAB9ANPC1TACR3MAPTMAOB
SCHEMBL6178510 0.88 NPC1 (0.47) RAB9ANPC1TACR3MAPTMAOB
SCHEMBL6178775 0.88 NPC1 (0.47) RAB9ANPC1TACR3MAPTMAOB
SCHEMBL27542898 0.85 NPC1 (0.47) RAB9ANPC1TACR3MAPTMAOB
SCHEMBL5735284 0.84 SMN1; SMN2 (0.49) RAB9ANPC1MAPTKMT2AALDH1A1
SCHEMBL27542904 0.81 NPC1 (0.47) RAB9ANPC1TACR3MAPTMAOB
SCHEMBL27542899 0.78 RAB9A (0.45) RAB9ANPC1TACR3MAPTMAOB
SCHEMBL6183972 0.77 ALDH1A1 (0.52) RAB9ANPC1MAPTKMT2AALDH1A1
SCHEMBL6672269 0.76 RAB9A (0.61) RAB9ANPC1MAPTKMT2AALDH1A1
SCHEMBL8346676 0.75 RAB9A (0.50) RAB9ANPC1MAPTMAOBKMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-1315805-C Compositions and methods of use thereof achiral analogues of CC-1065 and duocarmycins TAIHO PHARMACEUTICAL CO LTD (GB) 2007-05-16 CN disclosed
EP-1320522-B1 COMPOSITIONS AND METHODS OF THE USE THEREOF ACHIRAL ANALOGUES OF CC-1065 AND THE DUOCARMYCINS TAIHO PHARMACEUTICAL CO LTD (JP) 2005-11-23 EP disclosed
CN-1461298-A Compositions and methods of use thereof achiral analogues of CC-1065 and duocarmycins TAIHO PHARMACEUTICAL CO LTD (JP) 2003-12-10 CN disclosed
US-6660742-B2 Alkylation therapy; anticancer agent TAIHO PHARMACEUTICAL CO. LTD. (JP) 2003-12-09 US disclosed
US-20030073731-A1 Compositions and methods of the use thereof achiral analogues of CC-1065 and the duocarmycins MEDIMMUNE LIMITED (GB) 2003-04-17 US 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-20030073731-A1 Compositions and methods of the use thereof achiral analogues of CC-1065 and the duocarmycins DDB1, ERCC2, SSU72 RAB9A 3639/4885NPC1 2541/4885TACR3 2856/4885

“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.