SCHEMBL4397985

SCHEMBL4397985

Cc1cc(C(C)(C)C)cc(C(C)(C)C#N)c1

nearest known ligand 0.39

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GABRA1 P14867 1/20 0.39
GABRB2 P47870 1/20 0.39
CYP19A1 P11511 1/20 0.39
UGT1A4 P22310 1/20 0.39
PDE4D Q08499 1/20 0.39
POLB P06746 2/20 0.37
RXRA P19793 1/20 0.36
RXRB P28702 1/20 0.36
TSHR P16473 1/20 0.36
KIF11 P52732 1/20 0.32
HTR1D P28221 1/20 0.32
ALDH1A1 P00352 1/20 0.32
CA2 P00918 1/20 0.32
TYR P14679 1/20 0.32
SMN1; SMN2 Q16637 1/20 0.32
PGK1 P00558 1/20 0.31
PGK2 P07205 1/20 0.31
HSPA5 P11021 1/20 0.31
KDM4E B2RXH2 1/20 0.31
GAA P10253 1/20 0.31

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
SCHEMBL1172829 0.93 CYP19A1 (0.42) CYP19A1UGT1A4PDE4DPOLBALDH1A1
SCHEMBL10701617 0.89 CYP19A1 (0.39) CYP19A1UGT1A4PDE4DPOLBTSHR
SCHEMBL24454561 0.83 RAPGEF4 (0.42) CYP19A1UGT1A4PDE4DKIF11PGK1
SCHEMBL15709374 0.81 CYP19A1 (0.38) GABRA1GABRB2CYP19A1UGT1A4PDE4D
SCHEMBL25583303 0.81 GABRA1 (0.67) GABRA1GABRB2CYP19A1UGT1A4PDE4D
SCHEMBL1655430 0.81 GABRA1 (0.55) GABRA1GABRB2POLBRXRARXRB
SCHEMBL21902424 0.80 PGK1 (0.39) CYP19A1UGT1A4PDE4DPGK1PGK2
SCHEMBL22186425 0.79 ALDH1A1 (0.48) CYP19A1UGT1A4PDE4DPOLBTSHR
SCHEMBL22915820 0.79 ALDH1A1 (0.46) GABRA1GABRB2CYP19A1UGT1A4PDE4D
SCHEMBL305812 0.79 CYP19A1 (0.34) CYP19A1UGT1A4PDE4DALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9458104-B2 Carboxamide or sulfonamide substituted nitrogen-containing 5-membered heterocycles as modulators for the orphan nuclear receptor RORγ PHENEX PHARMACEUTICALS AG (DE) 2016-10-04 US disclosed
US-20150344423-A1 CARBOXAMIDE OR SULFONAMIDE SUBSTITUTED NITROGEN-CONTAINING 5-MEMBERED HETEROCYCLES AS MODULATORS FOR THE ORPHAN NUCLEAR RECEPTOR ROR GAMMA PHENEX PHARMACEUTICALS AG (DE) 2015-12-03 US disclosed
US-20150175562-A1 CARBOXAMIDE OR SULFONAMIDE SUBSTITUTED THIAZOLES AND RELATED DERIVATIVES AS MODULATORS FOR THE ORPHAN NUCLEAR RECEPTOR ROR[GAMMA] PHENEX PHARMACEUTICALS AG (DE) 2015-06-25 US disclosed
US-8946446-B2 Pyrrolo sulfonamide compounds for modulation of orphan nuclear receptor RAR-related orphan receptor-γ (ROR-γ, NR1F3) activity and for the treatment of chronic inflammatory and autoimmune diseases PHENEX PHARMACEUTICALS AG (DE) 2015-02-03 US disclosed
US-20140142082-A1 PYRROLO SULFONAMIDE COMPOUNDS FOR MODULATION OF ORPHAN NUCLEAR RECEPTOR RAR-RELATED ORPHAN RECEPTOR-GAMMA (ROR-GAMMA, NR1F3) ACTIVITY AND FOR THE TREATMENT OF CHRONIC INFLAMMATORY AND AUTOIMMUNE DISEASES PHENEX PHARMACEUTICALS AG (DE) 2014-05-22 US disclosed
WO-2009132453-A1 CYCLYLAMINE DERIVATIVES AS CALCIUM CHANNEL BLOCKERS NEUROMED PHARMACEUTICALS LTD. (CA) 2009-11-05 WO disclosed
WO-2009132453-A1 CYCLYLAMINE DERIVATIVES AS CALCIUM CHANNEL BLOCKERS NEUROMED PHARMACEUTICALS LTD. (CA) 2009-11-05 WO disclosed
US-20090270394-A1 CYCLYLAMINE DERIVATIVES AS CALCIUM CHANNEL BLOCKERS ZALICUS PHARMACEUTICALS LTD. (CA) 2009-10-29 US disclosed
US-20090270394-A1 CYCLYLAMINE DERIVATIVES AS CALCIUM CHANNEL BLOCKERS ZALICUS PHARMACEUTICALS LTD. (CA) 2009-10-29 US disclosed
US-20090270394-A1 CYCLYLAMINE DERIVATIVES AS CALCIUM CHANNEL BLOCKERS ZALICUS PHARMACEUTICALS LTD. (CA) 2009-10-29 US 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-20090270394-A1 CYCLYLAMINE DERIVATIVES AS CALCIUM CHANNEL BLOCKERS CACNA1G, CACNA1H, CACNA1I GABRA1 583/4885GABRB2 267/4885CYP19A1 2867/4885
US-20150175562-A1 CARBOXAMIDE OR SULFONAMIDE SUBSTITUTED THIAZOLES AND RELATED DERIVATIVES AS MODULATORS FOR THE ORPHAN NUCLEAR RECEPTOR ROR[GAMMA] RORA, RORB, RORC GABRA1 261/4885GABRB2 342/4885CYP19A1 691/4885
US-20150344423-A1 CARBOXAMIDE OR SULFONAMIDE SUBSTITUTED NITROGEN-CONTAINING 5-MEMBERED HETEROCYCLES AS MODULATORS FOR THE ORPHAN NUCLEAR RECEPTOR ROR GAMMA RORA, RORB, RORC GABRA1 256/4885GABRB2 313/4885CYP19A1 754/4885
US-20140142082-A1 PYRROLO SULFONAMIDE COMPOUNDS FOR MODULATION OF ORPHAN NUCLEAR RECEPTOR RAR-RELATED ORPHAN RECEPTOR-GAMMA (ROR-GAMMA, NR1F3) ACTIVITY AND FOR THE TREATMENT OF CHRONIC INFLAMMATORY AND AUTOIMMUNE DISEASES RORA, RORB, RORC GABRA1 256/4885GABRB2 249/4885CYP19A1 1224/4885

“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.