SCHEMBL5102997

SCHEMBL5102997

COc1ccc2c(c1)CCN(C1CCCC1)C2Cc1ccc(OC(C)C2CCCCN2)cc1

nearest known ligand 0.40

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
SLC6A2 P23975 2/20 0.40
SLC6A4 P31645 2/20 0.40
SLC6A3 Q01959 2/20 0.40
KMT2A Q03164 2/20 0.38
MEN1 O00255 1/20 0.38
DRD2 P14416 1/20 0.38
DRD1 P21728 1/20 0.38
DRD4 P21917 1/20 0.38
MTNR1B P49286 1/20 0.37
SIGMAR1 Q99720 1/20 0.36
CYP3A4 P08684 1/20 0.36
CYP2D6 P10635 1/20 0.36
CYP2C19 P33261 1/20 0.36
KDM4E B2RXH2 1/20 0.36

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
SCHEMBL5102395 0.99 SLC6A2 (0.39) SLC6A2SLC6A4SLC6A3KMT2AMEN1
SCHEMBL5108109 0.94 SLC6A2 (0.37) SLC6A2SLC6A4SLC6A3KMT2AMEN1
SCHEMBL5114923 0.90 ESR1 (0.40) DRD2DRD1KDM4E
SCHEMBL5109391 0.90 ESR1 (0.39) DRD2DRD1SIGMAR1KDM4E
SCHEMBL5108476 0.89 DRD2 (0.49) KMT2ADRD2DRD1DRD4CYP2D6
SCHEMBL5105033 0.89 SLC6A2 (0.41) SLC6A2SLC6A4SLC6A3KMT2AMEN1
SCHEMBL5108581 0.86 ESR1 (0.46) SLC6A2SLC6A4SLC6A3KMT2AMEN1
SCHEMBL5116828 0.85 ESR1 (0.37) DRD2DRD1KDM4E
SCHEMBL5102570 0.85 SLC6A2 (0.38) SLC6A2SLC6A4SLC6A3KMT2AMEN1
Trifluoroacetic Acid SCHEMBL5113788 0.84 ESR1 (0.37)

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-7435729-B2 Compounds and methods for modulation of estrogen receptors SIGNAL PHARMACEUTICALS, LLC (US) 2008-10-14 US disclosed
US-7279489-B2 Compounds and methods for modulation of estrogen receptors SIGNAL PHARMACEUTICALS, LLC (US) 2007-10-09 US disclosed
US-20050004360-A1 Compounds and methods for modulation of estrogen receptors SIGNAL PHARMACEUTICALS, INC. 2005-01-06 US disclosed
US-20040082575-A1 Compounds and methods for modulation of estrogen receptors SIGNAL PHARMACEUTICALS, INC. 2004-04-29 US disclosed
US-6686351-B2 PARTIALLY HYDROGENATED FUSED INDENE, NAPHTHALENE, ISOINDOLE, ISOQUINOLINE, BENZOAZEPINE AND BENZOCYCLOHEPTENE DERIVATIVES SUBSTITUTED BY A HYDROXY GROUP OR DERIVATIVE AND AN ARYL OR N-HETEROARYL GROUP SIGNAL PHARMACEUTICALS, INC. 2004-02-03 US disclosed
US-6593322-B1 Methods are disclosed for modulating ER- beta in cell and/or tissues expressing the same, including cells and/ or tissue that preferentially ER- beta . Methods for treating estrogen-related conditions are also disclosed, including SIGNAL PHARMACEUTICALS, INC. 2003-07-15 US disclosed
EP-1322617-A1 COMPOUNDS AND METHODS FOR MODULATION OF ESTROGEN RECEPTORS SIGNAL PHARMACEUTICALS, INC. (US) 2003-07-02 EP disclosed
US-20030087901-A1 Compounds and methods for modulation of estrogen receptors SIGNAL PHARMACEUTICALS, INC. 2003-05-08 US disclosed
US-6436923-B1 ESTROGEN ANTAGONISTS AND/OR AGONISTS FOR TREATING ESTROGEN-RELATED CONDITIONS SIGNAL PHARMACEUTICALS, INC. 2002-08-20 US disclosed
WO-2002024653-A1 COMPOUNDS AND METHODS FOR MODULATION OF ESTROGEN RECEPTORS SIGNAL PHARMACEUTICALS, INC. (US) 2002-03-28 WO disclosed
EP-1163225-A1 COMPOUNDS AND METHODS FOR MODULATION OF ESTROGEN RECEPTORS SIGNAL PHARMACEUTICALS, INC. (US) 2001-12-19 EP disclosed
WO-2000055137-A1 COMPOUNDS AND METHODS FOR MODULATION OF ESTROGEN RECEPTORS SIGNAL PHARMACEUTICALS, INC. (US) 2000-09-21 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 (3 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-20050004360-A1 Compounds and methods for modulation of estrogen receptors ESRRB, ESR2, ESRRA SLC6A2 4467/4885SLC6A4 4225/4885SLC6A3 4207/4885
US-20030087901-A1 Compounds and methods for modulation of estrogen receptors ESRRB, ESRRA, ESR2 SLC6A2 4477/4885SLC6A4 4076/4885SLC6A3 3989/4885
US-20040082575-A1 Compounds and methods for modulation of estrogen receptors ESRRB, ESRRA, ESR2 SLC6A2 4528/4885SLC6A4 4237/4885SLC6A3 4025/4885

“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.