SCHEMBL16259689

SCHEMBL16259689

CC(C)c1cc(C(C)(C)C)nc(C(C)(C)C)n1

nearest known ligand 0.42

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
HMGCR P04035 4/20 0.42
CYP3A4 P08684 1/20 0.42
CYP2D6 P10635 1/20 0.42
TSHR P16473 1/20 0.42
CRHBP P24387 1/20 0.42
CYP2C19 P33261 1/20 0.42
CRHR2 Q13324 1/20 0.42
NOS3 P29474 1/20 0.35
NOS1 P29475 1/20 0.35
NOS2 P35228 1/20 0.35
HSD17B10 Q99714 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
SCHEMBL24848629 0.86 CYP3A4 (0.59) HMGCRCYP3A4CYP2D6TSHRCRHBP
SCHEMBL21028342 0.81 HMGCR (0.41) HMGCR
SCHEMBL173244 0.79 HMGCR (0.46) HMGCRHSD17B10
SCHEMBL17281791 0.79 CYP3A4 (0.42) HMGCRCYP3A4CYP2D6TSHRCRHBP
SCHEMBL22249889 0.79 NOS3 (0.39) HMGCRCYP3A4CYP2D6TSHRCRHBP
SCHEMBL13019465 0.78 HRH4 (0.44) HMGCRCYP3A4CYP2D6TSHRCRHBP
SCHEMBL12460586 0.75 NOS3 (0.53) HMGCRCYP3A4CYP2D6TSHRCRHBP
SCHEMBL27114793 0.75 HRH4 (0.46) HMGCRCYP3A4CYP2D6TSHRCRHBP
SCHEMBL25065713 0.73 CYP2C19 (0.62) CYP3A4CYP2D6TSHRCRHBPCYP2C19
SCHEMBL12257766 0.71 KDM4E (0.39) HMGCRNOS3NOS1NOS2HSD17B10

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-20230257376-A1 ROCK INHIBITOR, AND PREPARATION METHOD THEREFOR AND USE THEREOF WUHAN LL SCIENCE AND TECHNOLOGY DEVELOPMENT CO. LTD. (CN) 2023-08-17 US disclosed
US-20230257376-A1 ROCK INHIBITOR, AND PREPARATION METHOD THEREFOR AND USE THEREOF WUHAN LL SCIENCE AND TECHNOLOGY DEVELOPMENT CO. LTD. (CN) 2023-08-17 US disclosed
US-20220223796-A1 ORGANIC COMPOUND, ELECTRONIC COMPONENT CONTAINING ORGANIC COMPOUND, AND ELECTRONIC DEVICE SHAANXI LIGHTE OPTOELECTRONICS MATERIAL CO., LTD. (CN) 2022-07-14 US disclosed
US-20210186953-A1 NHE3-BINDING COMPOUNDS AND METHODS FOR INHIBITING PHOSPHATE TRANSPORT ARDELYX, INC. (US) 2021-06-24 US disclosed
US-10301272-B2 Carboxamide or sulfonamide substituted thiazoles and related derivatives as modulators for the orphan nuclear receptor ROR[γ] PHENEX PHARMACEUTICALS AG (DE) 2019-05-28 US disclosed
US-9815851-B2 Pyrrolo carboxamides as modulators of orphan nuclear receptor RAR-related orphan receptor-gamma (RORγ, NR1F3) activity and for the treatment of chronic inflammatory and autoimmune diseases PHENEX PHARMACEUTICALS AG (DE) 2017-11-14 US disclosed
US-9815851-B2 Pyrrolo carboxamides as modulators of orphan nuclear receptor RAR-related orphan receptor-gamma (RORγ, NR1F3) activity and for the treatment of chronic inflammatory and autoimmune diseases PHENEX PHARMACEUTICALS AG (DE) 2017-11-14 US disclosed
US-20170115262-A1 Tripodal Nitrate Receptor UNIV OREGON (US) 2017-04-27 US disclosed
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-20140349987-A1 PYRROLO CARBOXAMIDES AS MODULATORS OF ORPHAN NUCLEAR RECEPTOR RAR-RELATED ORPHAN RECEPTOR-GAMMA (RORy, NR1F3) ACTIVITY AND FOR THE TREATMENT OF CHRONIC INFLAMMATORY AND AUTOIMMUNE DISEASES PHENEX PHARMACEUTICALS AG (DE) 2014-11-27 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 (8 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-20140349987-A1 PYRROLO CARBOXAMIDES AS MODULATORS OF ORPHAN NUCLEAR RECEPTOR RAR-RELATED ORPHAN RECEPTOR-GAMMA (RORy, NR1F3) ACTIVITY AND FOR THE TREATMENT OF CHRONIC INFLAMMATORY AND AUTOIMMUNE DISEASES RORA, RORB, RORC HMGCR 2294/4885CYP3A4 730/4885CYP2D6 1674/4885
US-20230257376-A1 ROCK INHIBITOR, AND PREPARATION METHOD THEREFOR AND USE THEREOF ROCK1, ROCK2, RHOT2 HMGCR 307/4885CYP3A4 424/4885CYP2D6 1458/4885
US-20150175562-A1 CARBOXAMIDE OR SULFONAMIDE SUBSTITUTED THIAZOLES AND RELATED DERIVATIVES AS MODULATORS FOR THE ORPHAN NUCLEAR RECEPTOR ROR[GAMMA] RORA, RORB, RORC HMGCR 2625/4885CYP3A4 879/4885CYP2D6 1162/4885
US-20220223796-A1 ORGANIC COMPOUND, ELECTRONIC COMPONENT CONTAINING ORGANIC COMPOUND, AND ELECTRONIC DEVICE EXOC1, EXOC4, CHRM1 HMGCR 3518/4885CYP3A4 286/4885CYP2D6 879/4885
US-20150344423-A1 CARBOXAMIDE OR SULFONAMIDE SUBSTITUTED NITROGEN-CONTAINING 5-MEMBERED HETEROCYCLES AS MODULATORS FOR THE ORPHAN NUCLEAR RECEPTOR ROR GAMMA RORA, RORB, RORC HMGCR 3181/4885CYP3A4 731/4885CYP2D6 1128/4885
US-10301272-B2 Carboxamide or sulfonamide substituted thiazoles and related derivatives as modulators for the orphan nuclear receptor ROR[γ] RORA, RORB, RORC HMGCR 2596/4885CYP3A4 836/4885CYP2D6 1166/4885
US-20170115262-A1 Tripodal Nitrate Receptor SIGMAR1, OPRL1, NPR3 HMGCR 2951/4885CYP3A4 979/4885CYP2D6 1019/4885
US-20210186953-A1 NHE3-BINDING COMPOUNDS AND METHODS FOR INHIBITING PHOSPHATE TRANSPORT SLC34A3, SLC34A2, SLC34A1 HMGCR 3519/4885CYP3A4 4019/4885CYP2D6 3854/4885

“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.