SCHEMBL6229016

SCHEMBL6229016

CCc1ccc2cc(C)ccc2[n+]1[O-]

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CYP2A6 P11509 3/20 0.41
CYP1A2 P05177 3/20 0.41
KDM4E B2RXH2 7/20 0.36
LMNA P02545 5/20 0.36
TDP1 Q9NUW8 1/20 0.36
ATM Q13315 1/20 0.35
MAPT P10636 6/20 0.33
SMN1; SMN2 Q16637 5/20 0.33
ALDH1A1 P00352 4/20 0.33
CA12 O43570 1/20 0.33
CA9 Q16790 1/20 0.33
KMT2A Q03164 6/20 0.33
MEN1 O00255 5/20 0.33
NPC1 O15118 4/20 0.33
POLB P06746 4/20 0.33
HTT P42858 4/20 0.33
MAPK1 P28482 3/20 0.33
NPSR1 Q6W5P4 3/20 0.33
L3MBTL1 Q9Y468 2/20 0.33
ALPL P05186 1/20 0.33

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
SCHEMBL9724136 0.77 CYP2A6 (0.48) CYP2A6CYP1A2KDM4ELMNATDP1
SCHEMBL27898649 0.76 ATM (0.48) CYP2A6CYP1A2KDM4ELMNAATM
SCHEMBL7936307 0.67 KDM4E (0.46) CYP2A6CYP1A2KDM4ELMNATDP1
Iodide SCHEMBL4885250 0.66 MAPT (0.49) CYP2A6CYP1A2KDM4ELMNATDP1
SCHEMBL14344241 0.65 KMT2A (0.46) CYP2A6CYP1A2KDM4ELMNATDP1
SCHEMBL9373271 0.65 RAB9A (0.38) CYP2A6CYP1A2KDM4EMAPTSMN1; SMN2
SCHEMBL13652061 0.64 KDM4E (0.44) CYP2A6CYP1A2KDM4ELMNATDP1
SCHEMBL10167906 0.63 CYP1A2 (0.50) CYP2A6CYP1A2KDM4ELMNATDP1
SCHEMBL29993495 0.63 HTT (0.32) TDP1SMN1; SMN2HTT
SCHEMBL8350086 0.63 CYP2A6 (0.44) CYP2A6CYP1A2KDM4ELMNATDP1

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
EP-1438318-B1 TISSUE SPECIFIC FLUORESCENT CHELATES UNIV TEXAS TECH (US) 2005-11-09 EP disclosed
US-6962690-B2 Tissue specific fluorescent chelates possessing long wavelength UV excitation DOW GLOBAL TECHNOLOGIES INC. (US) 2005-11-08 US disclosed
US-20030099598-A1 Tissue specific fluorescent chelates possessing long wavelength UV excitation DOW GLOBAL TECHNOLOGIES INC. 2003-05-29 US disclosed
US-5112837-A Inhibitors of thymidylate synthetase enzyme IMPERIAL CHEMICAL INDUSTRIES PLC (GB) 1992-05-12 US disclosed
EP-0318225-A2 6-Aryl aminomethyl quinoline derivatives and their use as anti-tumour agents IMPERIAL CHEMICAL INDUSTRIES PLC (GB) 1989-05-31 EP 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-20030099598-A1 Tissue specific fluorescent chelates possessing long wavelength UV excitation DDB1, TNNC1, TRPC1 CYP2A6 4240/4885CYP1A2 4388/4885KDM4E 3823/4885

“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.