SCHEMBL117485

SCHEMBL117485

O=C(N1CCc2c(I)cc([N+](=O)[O-])cc2C1)C(F)(F)F

nearest known ligand 0.48

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
ESR1 P03372 6/20 0.48
ESR2 Q92731 6/20 0.48
L3MBTL1 Q9Y468 1/20 0.39
MEN1 O00255 5/20 0.38
KMT2A Q03164 5/20 0.38
HTT P42858 2/20 0.38
LMNA P02545 1/20 0.38
HPGD P15428 1/20 0.38
PKM P14618 1/20 0.36
RAB9A P51151 2/20 0.36
NPC1 O15118 2/20 0.36
ABHD6 Q9BV23 3/20 0.34
BAZ2B Q9UIF8 1/20 0.33
ALDH1A1 P00352 1/20 0.33
MAPT P10636 1/20 0.33
SMN1; SMN2 Q16637 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
SCHEMBL5780558 0.91 ESR1 (0.43) ESR1ESR2L3MBTL1MEN1KMT2A
SCHEMBL5874074 0.85 ESR1 (0.48) ESR1ESR2L3MBTL1MEN1KMT2A
SCHEMBL13076095 0.85 ESR1 (0.45) ESR1ESR2L3MBTL1MEN1KMT2A
SCHEMBL14788111 0.84 BAZ2B (0.47) L3MBTL1MEN1KMT2AHTTLMNA
SCHEMBL25307344 0.81 ESR2 (0.52) ESR2L3MBTL1MEN1KMT2AHTT
SCHEMBL31034811 0.81 ESR2 (0.52) ESR2L3MBTL1MEN1KMT2AHTT
SCHEMBL13645825 0.80 ESR1 (0.52) ESR1ESR2PKMABHD6
SCHEMBL8191445 0.80 ESR1 (0.52) ESR1ESR2PKMABHD6
SCHEMBL114156 0.79 ESR1 (0.65) ESR1ESR2MEN1KMT2AHTT
SCHEMBL29805828 0.79 ESR1 (0.65) ESR1ESR2MEN1KMT2AHTT

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 26 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2424532-B1 COMPOUNDS FOR INDUCING CELLULAR APOPTOSIS QUEEN MARY & WESTFIELD COLLEGE (GB) 2014-09-24 EP disclosed
EP-2424532-B1 COMPOUNDS FOR INDUCING CELLULAR APOPTOSIS QUEEN MARY & WESTFIELD COLLEGE (GB) 2014-09-24 EP disclosed
US-8716302-B2 Compounds for inducing cellular apoptosis QUEEN MARY & WESTFIELD COLLEGE (GB) 2014-05-06 US disclosed
US-8716302-B2 Compounds for inducing cellular apoptosis QUEEN MARY & WESTFIELD COLLEGE (GB) 2014-05-06 US disclosed
US-8716302-B2 Compounds for inducing cellular apoptosis QUEEN MARY & WESTFIELD COLLEGE (GB) 2014-05-06 US disclosed
US-20130072473-A1 COMPOUNDS FOR TREATING PROTEIN FOLDING DISORDERS PROTEOSTASIS THERAPEUTICS, INC. 2013-03-21 US disclosed
US-20130072473-A1 COMPOUNDS FOR TREATING PROTEIN FOLDING DISORDERS PROTEOSTASIS THERAPEUTICS, INC. 2013-03-21 US disclosed
WO-2012154888-A1 COMPOUNDS FOR TREATING PROTEIN FOLDING DISORDERS PROTEOSTASIS THERAPEUTICS, INC. (US) 2012-11-15 WO disclosed
WO-2012154888-A1 COMPOUNDS FOR TREATING PROTEIN FOLDING DISORDERS PROTEOSTASIS THERAPEUTICS, INC. (US) 2012-11-15 WO disclosed
US-20120101115-A1 Compounds For Inducing Cellular Apoptosis QUEEN MARY AND WESTFIELD COLLEGE (GB) 2012-04-26 US disclosed
EP-1367055-B1 Isoquinolinyl carboxamides and their use as anticonvulsants SMITHKLINE BEECHAM PLC (GB) 2005-10-19 EP disclosed
US-6770657-B2 ARYL OR HETEROARYL-SUBSTITUTED TETRAHYDROISOQUINOLINE DERIVATES POSSESS ANTI-CONVULSANT ACTIVITY AND ARE THEREFORE BELIEVED TO BE USEFUL IN THE TREATMENT AND/OR PREVENTION OF MANY DISEASES SMITHKLINE BEECHAM P.L.C. (GB) 2004-08-03 US disclosed
US-20040142964-A1 Novel compounds SMITHKLINE BEECHAM P.L.C. 2004-07-22 US disclosed
EP-1200409-B1 SUBSTITUTED ISOQUINOLINE DERIVATIVES AND THEIR USE AS ANTICONVULSANTS SMITHKLINE BEECHAM PLC (GB) 2004-02-25 EP disclosed
EP-1367055-A1 Isoquinolinyl carboxamides and their use as anticonvulsants SMITHKLINE BEECHAM PLC (GB) 2003-12-03 EP disclosed
US-20030036551-A1 Novel compounds SMITHKLINE BEECHAM P.L.C. 2003-02-20 US disclosed
US-6492388-B1 SUCH AS N-(5-CHLORO-1,2,3,4-TETRAHYDROISOQUINOLIN-7-YL)-4-ETHOXYBENZAMIDE SMITHKLINE BEECHAM P.L.C. (GB) 2002-12-10 US disclosed
EP-1200409-A2 SUBSTITUTED ISOQUINOLINE DERIVATIVES AND THEIR USE AS ANTICONVULSANTS SMITHKLINE BEECHAM PLC (GB) 2002-05-02 EP disclosed
WO-2001002366-A2 SUBSTITUTED ISOQUINOLINE DERIVATIVES AND THEIR USE AS INTICONVULSANTS SMITHKLINE BEECHAM P.L.C. (GB) 2001-01-11 WO disclosed
WO-2000007993-A1 SUBSTITUTED ISOQUINOLEINES AND THEIR USE AS ANTICONVULSIVANTS SMITHKLINE BEECHAM PLC (GB) 2000-02-17 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 (4 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-20130072473-A1 COMPOUNDS FOR TREATING PROTEIN FOLDING DISORDERS HSPA5, PSMG3, VCP ESR1 4113/4885ESR2 3581/4885L3MBTL1 1376/4885
US-20120101115-A1 Compounds For Inducing Cellular Apoptosis BAD, BAX, CASP3 ESR1 3474/4885ESR2 2946/4885L3MBTL1 810/4885
US-20030036551-A1 Novel compounds SCN1B, CNR1, SCN1A ESR1 1965/4885ESR2 843/4885L3MBTL1 1997/4885
US-20040142964-A1 Novel compounds GRIN2C, GRIN2A, NLN ESR1 3977/4885ESR2 2797/4885L3MBTL1 3414/4885

“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.