SCHEMBL4466630

SCHEMBL4466630

O=[N+]([O-])c1cnc(N2CCNCC2)c2ccccc12

nearest known ligand 0.60

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
MAPT P10636 4/20 0.53
HTR2C P28335 1/20 0.50
ALDH1A1 P00352 2/20 0.45
GAA P10253 1/20 0.45
POLB P06746 1/20 0.44
RECQL P46063 1/20 0.44
CYP1A2 P05177 1/20 0.43
CYP2C9 P11712 1/20 0.43
CYP2C19 P33261 1/20 0.43
CTSB P07858 1/20 0.43
AR P10275 1/20 0.43
MET P08581 1/20 0.43
ADRB1 P08588 1/20 0.43
SIRT6 Q8N6T7 1/20 0.43
KDM4E B2RXH2 1/20 0.43
HTR7 P34969 1/20 0.42
PLD1 Q13393 1/20 0.42

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
SCHEMBL21449555 0.87 CYP1A2 (0.57) MAPTALDH1A1POLBCYP1A2CYP2C9
SCHEMBL4465721 0.77 TDP1 (0.47) MAPTALDH1A1GAAPOLBCYP1A2
SCHEMBL2711827 0.75 CTSB (0.75) MAPTALDH1A1RECQLCYP1A2CTSB
SCHEMBL2898307 0.75 CYP1A2 (0.75) MAPTALDH1A1POLBCYP1A2CYP2C9
SCHEMBL2708438 0.75 HTR2C (0.56) MAPTHTR2CALDH1A1CYP1A2CYP2C19
SCHEMBL30222862 0.75 HTR2C (0.56) MAPTHTR2CCYP1A2KDM4EPLD1
SCHEMBL2709887 0.75 HTR2C (0.56) MAPTHTR2CCYP1A2KDM4EPLD1
SCHEMBL21437279 0.75 MAPT (0.44) MAPTALDH1A1CTSBAR
SCHEMBL21437281 0.75 MAPT (0.44) MAPTALDH1A1CTSBAR
SCHEMBL21437311 0.75 MAPT (0.44) MAPTALDH1A1CTSBAR

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-7582638-B2 Pyrazole-isoquinoline urea derivatives as p38 kinase inhibitors ELI LILLY AND COMPANY (US) 2009-09-01 US disclosed
US-7582638-B2 Pyrazole-isoquinoline urea derivatives as p38 kinase inhibitors ELI LILLY AND COMPANY (US) 2009-09-01 US disclosed
US-20080275056-A1 With improved potency and greater bioavailability; 1-{1-[1-(1-Methyl-cyclopropanecarbonyl)-piperidin-4-yloxy]-isoquinolin-4-yl}-3-[5-(1-methyl-cyclopropyl)-2-p-tolyl-2H-pyrazol-3-yl]-urea; antimetastasis and antineoplastic agents, rheumatoid arthritis ELI LILLY AND COMPANY 2008-11-06 US disclosed
US-20080275056-A1 With improved potency and greater bioavailability; 1-{1-[1-(1-Methyl-cyclopropanecarbonyl)-piperidin-4-yloxy]-isoquinolin-4-yl}-3-[5-(1-methyl-cyclopropyl)-2-p-tolyl-2H-pyrazol-3-yl]-urea; antimetastasis and antineoplastic agents, rheumatoid arthritis ELI LILLY AND COMPANY 2008-11-06 US disclosed
EP-1943244-A1 PYRAZOLE-ISOQUINOLINE UREA DERIVATIVES AS P38 KINASE INHIBITORS ELI LILLY AND COMPANY (US) 2008-07-16 EP disclosed
WO-2007053346-A1 PYRAZOLE-ISOQUINOLINE UREA DERIVATIVES AS P38 KINASE INHIBITORS ELI LILLY AND COMPANY (US) 2007-05-10 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-20080275056-A1 With improved potency and greater bioavailability; 1-{1-[1-(1-Methyl-cyclopropanecarbonyl)-piperidin-4-yloxy]-isoquinolin-4-yl}-3-[5-(1-methyl-cyclopropyl)-2-p-tolyl-2H-pyrazol-3-yl]-urea; antimetastasis and antineoplastic agents, rheumatoid arthritis CNKSR1, CHUK, SLC14A1 MAPT 3295/4885HTR2C 3861/4885ALDH1A1 1769/4885

“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.