SCHEMBL5778100

SCHEMBL5778100

CC(C)C(=O)NCCc1cccc(Br)c1

nearest known ligand 0.58

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
TAAR1 Q96RJ0 3/20 0.57
CYP2D6 P10635 1/20 0.55
CYP2C9 P11712 1/20 0.55
CYP2C19 P33261 1/20 0.55
KMT2A Q03164 1/20 0.55
CNR1 P21554 1/20 0.54
NPC1 O15118 1/20 0.54
RAB9A P51151 1/20 0.54
NQO2 P16083 1/20 0.46
MTNR1A P48039 1/20 0.46
PLAAT5 Q96KN8 1/20 0.46
PLAAT4 Q9UL19 1/20 0.46
PTGES O14684 1/20 0.46
ALDH1A1 P00352 1/20 0.45
SMN1; SMN2 Q16637 1/20 0.45
L3MBTL1 Q9Y468 1/20 0.45
SIGMAR1 Q99720 1/20 0.45

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
SCHEMBL2608914 0.83 SPR (0.61) TAAR1CYP2D6CYP2C9CYP2C19KMT2A
SCHEMBL1010819 0.83 TAAR1 (0.62) TAAR1CNR1NPC1RAB9AMTNR1A
SCHEMBL22857525 0.82 TAAR1 (0.57) TAAR1CYP2D6CYP2C9CYP2C19KMT2A
SCHEMBL26078968 0.82 CYP2D6 (0.55) CYP2D6CYP2C9CYP2C19KMT2ACNR1
SCHEMBL12862951 0.82 SMN1; SMN2 (0.61) TAAR1CYP2D6CYP2C9CYP2C19KMT2A
SCHEMBL901955 0.81 NPC1 (0.63) TAAR1KMT2ACNR1NPC1RAB9A
SCHEMBL7866857 0.80 KMT2A (0.81) CYP2D6CYP2C9CYP2C19KMT2ANPC1
SCHEMBL2016946 0.80 TAAR1 (0.58) TAAR1CNR1NPC1RAB9AMTNR1A
SCHEMBL31173308 0.80 MTNR1A (0.67) TAAR1CNR1NPC1RAB9AMTNR1A
Hydrochloric Acid SCHEMBL27729415 0.79 KMT2A (0.78) CYP2D6CYP2C9CYP2C19KMT2ANPC1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-108463458-B Modulators of ROR-gamma 生命医药有限责任公司 2022-02-01 CN disclosed
US-11008340-B2 Modulators of ROR-gamma VITAE PHARMACEUTICALS, LLC (US) 2021-05-18 US disclosed
EP-3377482-B1 MODULATORS OF ROR-GAMMA VITAE PHARMACEUTICALS LLC (US) 2021-05-12 EP disclosed
US-20190322687-A1 MODULATORS OF ROR-GAMMA VITAE PHARMACEUTICALS, LLC (US) 2019-10-24 US disclosed
EP-3377482-A1 MODULATORS OF ROR-GAMMA Vitae Pharmaceuticals, Inc. (US) 2018-09-26 EP disclosed
CN-108463458-A MODULATORS OF ROR-GAMMA 生命医药公司 2018-08-28 CN disclosed
EP-1276722-B1 NAPHTHAMIDINE UROKINASE INHIBITORS ABBOTT LAB (US) 2006-03-08 EP disclosed
EP-1276722-A1 NAPHTHAMIDINE UROKINASE INHIBITORS Abbott Laboratories (US) 2003-01-22 EP disclosed
US-6504031-B1 Enzyme inhibitor such as 6-(2-(1-isopropyl-1,2,3,4-tetrahydro -7-isoquinolinyl)ethenyl)-2-naphthalenecarboximidamide, used as angiogenesis inhibitors; antiarthritic, antiinflammatory and antitumor agents ABBOTT LABORATORIES 2003-01-07 US disclosed
US-6495562-B1 SUCH AS 6-(2-(4,4-DIETHYL-1-ISOPROPYL-3,4-DIHYDRO-6-ISOQUINOLINYL)CYCLOPROPYL)-2 -NAPHTHALENECARBOXIMIDAMIDE ABBOTT LABORATORIES 2002-12-17 US disclosed
WO-2001081314-A1 NAPHTHAMIDINE UROKINASE INHIBITORS ABBOTT LABORATORIES (US) 2001-11-01 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 (2 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-11008340-B2 Modulators of ROR-gamma RORC, RORB, RORA TAAR1 1308/4885CYP2D6 626/4885CYP2C9 682/4885
US-20190322687-A1 MODULATORS OF ROR-GAMMA RORC, RORB, RORA TAAR1 1308/4885CYP2D6 626/4885CYP2C9 682/4885

“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.