SCHEMBL1128467

SCHEMBL1128467

CC(C)(C)CC(C)(C)c1ccc(N(c2ccc(CCCN)cc2)c2ccc(C(C)(C)CC(C)(C)C)cc2)cc1

nearest known ligand 0.42

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
SHBG P04278 1/20 0.42
HTR2A P28223 2/20 0.38
KCNH2 Q12809 1/20 0.37
CYP3A4 P08684 1/20 0.36
SMN1; SMN2 Q16637 1/20 0.36
ESR1 P03372 2/20 0.35
CYP19A1 P11511 2/20 0.35
ESR2 Q92731 2/20 0.35
TAAR1 Q96RJ0 2/20 0.35
KIF11 P52732 1/20 0.35
LMNA P02545 1/20 0.34
MAOA P21397 1/20 0.33
AOC3 Q16853 1/20 0.32

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
SCHEMBL9125381 0.85 SHBG (0.48) SHBGHTR2AKCNH2CYP3A4SMN1; SMN2
SCHEMBL1128468 0.82 HTR2A (0.46) HTR2A
SCHEMBL412429 0.77 SHBG (0.50) SHBGCYP3A4SMN1; SMN2ESR1ESR2
SCHEMBL29065752 0.77 SHBG (0.53) SHBGKCNH2CYP3A4SMN1; SMN2LMNA
SCHEMBL1128449 0.75 TAAR1 (0.57) HTR2AESR1CYP19A1ESR2TAAR1
SCHEMBL12780419 0.75 SHBG (0.52) SHBGHTR2AKCNH2CYP3A4SMN1; SMN2
SCHEMBL415673 0.74 SHBG (0.50) SHBGHTR2AKCNH2CYP3A4SMN1; SMN2
SCHEMBL1128006 0.74 HTR2A (0.69) SHBGHTR2ACYP3A4ESR1LMNA
SCHEMBL4581674 0.74 SHBG (0.50) SHBGHTR2AKCNH2CYP3A4SMN1; SMN2
SCHEMBL12845230 0.73 LMNA (0.32) ESR1CYP19A1ESR2LMNA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20140034623-A1 SWITCHABLE SPECIAL EFFECT SUBSTANCES BASF SE (DE) 2014-02-06 US disclosed
US-20140034623-A1 SWITCHABLE SPECIAL EFFECT SUBSTANCES BASF SE (DE) 2014-02-06 US disclosed
US-20140034623-A1 SWITCHABLE SPECIAL EFFECT SUBSTANCES BASF SE (DE) 2014-02-06 US disclosed
EP-2283021-B1 SWITCHABLE SPECIAL EFFECT SUBSTANCES BASF SE (DE) 2014-01-08 EP disclosed
EP-2283021-B1 SWITCHABLE SPECIAL EFFECT SUBSTANCES BASF SE (DE) 2014-01-08 EP disclosed
US-8586745-B2 Switchable special effect substances BASF SE (DE) 2013-11-19 US disclosed
US-8586745-B2 Switchable special effect substances BASF SE (DE) 2013-11-19 US disclosed
US-20110060113-A1 SWITCHABLE SPECIAL EFFECT SUBSTANCES BASF SE (DE) 2011-03-10 US disclosed
US-20110060113-A1 SWITCHABLE SPECIAL EFFECT SUBSTANCES BASF SE (DE) 2011-03-10 US disclosed
EP-2283021-A2 SWITCHABLE SPECIAL EFFECT SUBSTANCES BASF SE (DE) 2011-02-16 EP disclosed
WO-2009141288-A2 SWITCHABLE SPECIAL EFFECT SUBSTANCES BASF SE (DE) 2009-11-26 WO disclosed
WO-2009141288-A2 SWITCHABLE SPECIAL EFFECT SUBSTANCES BASF SE (DE) 2009-11-26 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-20110060113-A1 SWITCHABLE SPECIAL EFFECT SUBSTANCES PPARG, PTGER4, NR2E3 SHBG 628/4885HTR2A 2693/4885KCNH2 1458/4885

“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.