SCHEMBL21101461

SCHEMBL21101461

CC(C)(C)c1ccc2c(c1)C(=O)N(C(C)(C)C)C2

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.42
NPC1 O15118 1/20 0.42
PLA2G1B P04054 1/20 0.42
NFKB1 P19838 1/20 0.42
CASP3 P42574 1/20 0.42
RAB9A P51151 1/20 0.42
NFKB2 Q00653 1/20 0.42
RELA Q04206 1/20 0.42
SENP8 Q96LD8 1/20 0.42
SENP7 Q9BQF6 1/20 0.42
SENP6 Q9GZR1 1/20 0.42
L3MBTL1 Q9Y468 1/20 0.42
ATG4B Q9Y4P1 1/20 0.42
CA9 Q16790 5/20 0.38
CA1 P00915 4/20 0.38
CA12 O43570 3/20 0.38
NR1H3 Q13133 1/20 0.38
HDAC4 P56524 1/20 0.38
HDAC1 Q13547 1/20 0.38
HDAC6 Q9UBN7 1/20 0.38

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
SCHEMBL24943912 0.87 ALDH1A1 (0.40) ALDH1A1NPC1PLA2G1BNFKB1CASP3
SCHEMBL21117718 0.87 ALDH1A1 (0.42) ALDH1A1NPC1PLA2G1BNFKB1CASP3
SCHEMBL435024 0.81 ACHE (0.45) ALDH1A1NPC1RAB9ASMN1; SMN2HTR2A
SCHEMBL14086047 0.81 DDB1 (0.45) ALDH1A1NPC1PLA2G1BNFKB1CASP3
SCHEMBL22021867 0.80 ALDH1A1 (0.42) ALDH1A1NPC1PLA2G1BNFKB1CASP3
SCHEMBL22151641 0.80 HTR2C (0.43) L3MBTL1HTR2AHTR2CHTR2BCBLB
SCHEMBL18793920 0.80 MEN1 (0.41) L3MBTL1TDP1
SCHEMBL14072400 0.78 NPC1 (0.44) ALDH1A1NPC1PLA2G1BNFKB1CASP3
SCHEMBL122427 0.75 KMT2A (0.57) ALDH1A1NPC1NFKB1RAB9ANFKB2
SCHEMBL24943913 0.74 BTK (0.40) ALDH1A1NPC1PLA2G1BNFKB1CASP3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20230248833-A1 COMPOUND HAVING BTK KINASE DEGRADING ACTIVITY, AND PREPARATION METHOD AND PHARMACEUTICAL USE THEREFOR XIZANG HAISCO PHARMACEUTICAL CO., LTD. (CN) 2023-08-10 US disclosed
US-20210386721-A1 SUBSTITUTED PHENYLPROPENYL PYRIDINE DERIVATIVES, THEIR PREPARATION AND PHARMACEUTICAL APPLICATIONS SHANGHAI HAIYAN PHARMACEUTICAL TECHNOLOGY CO., LTD. (CN) 2021-12-16 US disclosed
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-10329282-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) 2019-06-25 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

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (6 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 4513/4885NPC1 1123/4885PLA2G1B 769/4885
US-20210386721-A1 SUBSTITUTED PHENYLPROPENYL PYRIDINE DERIVATIVES, THEIR PREPARATION AND PHARMACEUTICAL APPLICATIONS PDCD1, CD274, PDCD1LG2 ALDH1A1 26/4885NPC1 1482/4885PLA2G1B 4550/4885
US-11130749-B2 ROCK1, RHOA, ROCK2 ALDH1A1 4171/4885NPC1 453/4885PLA2G1B 593/4885
US-10329282-B2 Rho-associated protein kinase inhibitor, pharmaceutical composition comprising the same, as well as preparation method and use thereof ROCK1, RHOA, ROCK2 ALDH1A1 4513/4885NPC1 1123/4885PLA2G1B 769/4885
US-20230248833-A1 COMPOUND HAVING BTK KINASE DEGRADING ACTIVITY, AND PREPARATION METHOD AND PHARMACEUTICAL USE THEREFOR BTK, WEE1, WEE2 ALDH1A1 3737/4885NPC1 2508/4885PLA2G1B 1634/4885
US-20190276440-A1 RHO-ASSOCIATED PROTEIN KINASE INHIBITOR, PHARMACEUTICAL COMPOSITION COMPRISING SAME, AND PREPARATION METHOD AND USE THEREOF ROCK1, ROCK2, RHOA ALDH1A1 4501/4885NPC1 1221/4885PLA2G1B 761/4885

“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.