SCHEMBL20618656

SCHEMBL20618656

CC(C)(C)c1ccc2cc(C(C)(C)S)oc2c1

nearest known ligand 0.34

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 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
CYP19A1 P11511 5/20 0.33
PON1 P27169 1/20 0.33
NPC1 O15118 3/20 0.32
RAB9A P51151 3/20 0.32
GFER P55789 1/20 0.32
MEN1 O00255 1/20 0.32
GAA P10253 1/20 0.32
MAPT P10636 1/20 0.32
PKM P14618 1/20 0.32
RECQL P46063 1/20 0.32
KMT2A Q03164 1/20 0.32
DRD4 P21917 1/20 0.31
MAOB P27338 1/20 0.30
TSHR P16473 1/20 0.30
ADAM17 P78536 1/20 0.30

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
SCHEMBL10173404 0.87 ALDH1A1 (0.38) ALDH1A1HPGDALOX15HSD17B10TDP1
SCHEMBL20618591 0.79 ALDH1A1 (0.33) ALDH1A1HPGDALOX15HSD17B10TDP1
SCHEMBL15430954 0.76 TSHR (0.38) ALDH1A1HPGDALOX15HSD17B10TDP1
SCHEMBL23421203 0.74 ALDH1A1 (0.36) ALDH1A1HPGDALOX15HSD17B10TDP1
SCHEMBL12269140 0.73 NPC1 (0.53) ALDH1A1HPGDALOX15HSD17B10TDP1
SCHEMBL10173405 0.72 ADAM17 (0.43) ALDH1A1HPGDALOX15HSD17B10TDP1
SCHEMBL24944387 0.71 HDAC6 (0.37) ALDH1A1HPGDALOX15HSD17B10TDP1
SCHEMBL11937230 0.70 CA12 (0.53) ALDH1A1HPGDALOX15HSD17B10TDP1
SCHEMBL16232300 0.70 HSD17B3 (0.60) ALDH1A1HPGDALOX15HSD17B10PON1
SCHEMBL13030067 0.70 HTT (0.43) ALDH1A1HPGDCYP19A1PON1NPC1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-11130749-B2 2021-09-28 US disclosed
US-20190276440-A1 RHO-ASSOCIATED PROTEIN KINASE INHIBITOR, PHARMACEUTICAL COMPOSITION COMPRISING SAME, AND PREPARATION METHOD AND USE THEREOF BEIJING TIDE PHARMACEUTICAL CO., LTD. (CN) 2019-09-12 US disclosed
US-10323023-B2 Rho-associated protein kinase inhibitor, pharmaceutical composition comprising the same, as well as preparation method and use thereof BEIJING TIDE PHARMACEUTICAL CO., LTD. (CN) 2019-06-18 US disclosed
US-20190002442-A1 RHO-ASSOCIATED PROTEIN KINASE INHIBITOR, PHARMACEUTICAL COMPOSITION COMPRISING THE SAME, AS WELL AS PREPARATION METHOD AND USE THEREOF BEIJING TIDE PHARMACEUTICAL CO., LTD. (CN) 2019-01-03 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-10323023-B2 Rho-associated protein kinase inhibitor, pharmaceutical composition comprising the same, as well as preparation method and use thereof ROCK1, RHOA, ROCK2 ALDH1A1 4513/4885HPGD 833/4885ALOX15 2150/4885
US-20190002442-A1 RHO-ASSOCIATED PROTEIN KINASE INHIBITOR, PHARMACEUTICAL COMPOSITION COMPRISING THE SAME, AS WELL AS PREPARATION METHOD AND USE THEREOF ROCK1, RHOA, ROCK2 ALDH1A1 4513/4885HPGD 833/4885ALOX15 2150/4885
US-11130749-B2 ROCK1, RHOA, ROCK2 ALDH1A1 4171/4885HPGD 839/4885ALOX15 1526/4885
US-20190276440-A1 RHO-ASSOCIATED PROTEIN KINASE INHIBITOR, PHARMACEUTICAL COMPOSITION COMPRISING SAME, AND PREPARATION METHOD AND USE THEREOF ROCK1, ROCK2, RHOA ALDH1A1 4501/4885HPGD 1269/4885ALOX15 2102/4885

“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.