SCHEMBL21291440

SCHEMBL21291440

CC1=C(C)C(=O)Nc2cc(C(=O)NCc3cnc(-c4ccc(OCCCN(C)C)cc4)s3)ccc2S1

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ROCK1 Q13464 3/20 0.42
ROCK2 O75116 2/20 0.42
CYP3A4 P08684 1/20 0.42
CYP2D6 P10635 1/20 0.42
CYP2C9 P11712 1/20 0.42
DRD2 P14416 2/20 0.39
DRD3 P35462 2/20 0.39
HRH3 Q9Y5N1 1/20 0.39
POLB P06746 3/20 0.39
LMNA P02545 3/20 0.39
MAPT P10636 3/20 0.39
ALDH1A1 P00352 1/20 0.39
GAA P10253 1/20 0.39
KMT2A Q03164 2/20 0.39
TDP1 Q9NUW8 1/20 0.39
CHEK2 O96017 1/20 0.37
CHEK1 O14757 2/20 0.36
KDR P35968 2/20 0.36
ABL1 P00519 2/20 0.36
DAPK3 O43293 1/20 0.36

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
SCHEMBL19984596 0.86 ROCK1 (0.41) ROCK1ROCK2CYP3A4CYP2D6CYP2C9
SCHEMBL21250432 0.85 RXFP1 (0.45) ROCK1ROCK2DRD2DRD3HRH3
SCHEMBL23018413 0.82 KMT2A (0.45) DRD2POLBMAPTKMT2ATDP1
SCHEMBL21939842 0.81 HDAC3 (0.42) ROCK1ROCK2CYP3A4CYP2D6CYP2C9
SCHEMBL21939692 0.81 ROCK1 (0.42) ROCK1ROCK2CYP3A4CYP2D6CYP2C9
SCHEMBL21250436 0.80 ROCK1 (0.41) ROCK1ROCK2CYP3A4CYP2D6CYP2C9
SCHEMBL21250412 0.79 ROCK1 (0.40) ROCK1ROCK2CYP3A4CYP2D6CYP2C9
SCHEMBL18667286 0.79 HPGD (0.45) DRD2POLBLMNAMAPTALDH1A1
SCHEMBL21291460 0.79 ROCK2 (0.43) ROCK1ROCK2CYP3A4CYP2D6CYP2C9
SCHEMBL18667184 0.78 KMT2A (0.45) DRD2POLBLMNAMAPTKMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-10987360-B2 Hepatitis B core protein modulators ASSEMBLY BIOSCIENCES, INC. (US) 2021-04-27 US disclosed
US-20190255067-A1 HEPATITIS B CORE PROTEIN MODULATORS ASSEMBLY BIOSCIENCES INC (US) 2019-08-22 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 (2 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-10987360-B2 Hepatitis B core protein modulators HAVCR2, FABP1, MAVS ROCK1 4155/4885ROCK2 3592/4885CYP3A4 303/4885
US-20190255067-A1 HEPATITIS B CORE PROTEIN MODULATORS HAVCR2, FABP1, MAVS ROCK1 4155/4885ROCK2 3592/4885CYP3A4 303/4885

“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.