Sugi Predict

Sugi Predict / Compounds / SCHEMBL1755717

SCHEMBL1755717

SCHEMBL1755717

CCc1cc2ccc(C(C)(C)C)cc2s1

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ GRIN2C Q14957 1/20 0.40
▸ DHPS P49366 1/20 0.36
▸ CYP2A6 P11509 3/20 0.35
▸ ADRB2 P07550 1/20 0.35
▸ ALDH1A1 P00352 2/20 0.34
▸ HPGD P15428 1/20 0.34
▸ ALOX15 P16050 1/20 0.34
▸ HSD17B10 Q99714 1/20 0.34
▸ TDP1 Q9NUW8 1/20 0.34
▸ ASIC3 Q9UHC3 1/20 0.34
▸ LOXL2 Q9Y4K0 1/20 0.34
▸ ESR1 P03372 1/20 0.34
▸ ESR2 Q92731 1/20 0.34
▸ F2RL3 Q96RI0 1/20 0.34
▸ CYP1A2 P05177 1/20 0.33
▸ CYP2C19 P33261 1/20 0.33
▸ PPARG P37231 2/20 0.32
▸ NCOA2 Q15596 2/20 0.32
▸ NCOA1 Q15788 1/20 0.32
▸ NPSR1 Q6W5P4 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
SCHEMBL2756695 0.88 ESR1 (0.35) GRIN2CDHPSCYP2A6ADRB2ESR1
SCHEMBL10163618 0.86 GRIN2C (0.40) GRIN2CCYP2A6ADRB2ALDH1A1HPGD
SCHEMBL1755693 0.76 SMN1; SMN2 (0.47) CYP2A6ADRB2ALDH1A1HPGDHSD17B10
SCHEMBL1754103 0.76 DHPS (0.39) DHPSALDH1A1HPGDALOX15HSD17B10
SCHEMBL15896882 0.76 HDAC3 (0.46) CYP2A6ADRB2TDP1ASIC3LOXL2
SCHEMBL12873186 0.76 DHPS (0.39) DHPSALDH1A1HPGDALOX15HSD17B10
SCHEMBL5239964 0.74 ESR1 (0.53) CYP2A6ADRB2ASIC3LOXL2ESR1
SCHEMBL17232437 0.74 CYP2A6 (0.37) CYP2A6ADRB2ALDH1A1ASIC3LOXL2
SCHEMBL9980132 0.74 MAPK1 (0.39) CYP2A6ADRB2ALDH1A1HSD17B10ASIC3
SCHEMBL24779077 0.73 AKR1B1 (0.33) —

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120157404-A1 ANTIVIRAL COMPOUNDS GILEAD SCIENCES, INC. (US) 2012-06-21 — — US disclosed
US-8158825-B2 Modified malonate derivatives MERCK SHARP & DOHME CORP. (US) 2012-04-17 — — US disclosed
US-8088368-B2 Antiviral compounds GILEAD SCIENCES, INC. (US) 2012-01-03 — — US disclosed
US-20100310512-A1 ANTIVIRAL COMPOUNDS GILEAD SCIENCES, INC. 2010-12-09 — — US disclosed
US-20100160327-A1 Modified Malonate Derivatives MERCK SHARP & DOHME LLC 2010-06-24 — — US disclosed
US-7417053-B2 Pyrazolo[1,5-a]pyridine derivatives or pharmaceutically acceptable salts thereof TEIJIN PHARMA LIMITED (JP) 2008-08-26 — — US disclosed
US-20070072898-A1 Pyrazolo[1,5-a]pyridine derivatives or pharmaceutically acceptable salts thereof TEIJIN PHARMA LIMITED 2007-03-29 — — 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-20070072898-A1 Pyrazolo[1,5-a]pyridine derivatives or pharmaceutically acceptable salts thereof MAPKAPK2, MAP4K2, MAPKAPK5 GRIN2C 3831/4885DHPS 2150/4885CYP2A6 4418/4885
US-20100160327-A1 Modified Malonate Derivatives ME2, ME3, ME1 GRIN2C 3591/4885DHPS 2275/4885CYP2A6 520/4885
US-20120157404-A1 ANTIVIRAL COMPOUNDS MAVS, EIF2AK2, ZC3HAV1 GRIN2C 3450/4885DHPS 553/4885CYP2A6 2659/4885
US-20100310512-A1 ANTIVIRAL COMPOUNDS MAVS, EIF2AK2, ZC3HAV1 GRIN2C 3450/4885DHPS 553/4885CYP2A6 2659/4885

“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.