SCHEMBL20568243

SCHEMBL20568243

CC(=O)OCc1cc(Oc2ccc(C#N)cc2)ccc1Br

nearest known ligand 0.43

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
PARP15 Q460N3 1/20 0.43
PARP10 Q53GL7 1/20 0.43
PARP2 Q9UGN5 1/20 0.43
MAPT P10636 2/20 0.43
RAB9A P51151 2/20 0.43
KDM4E B2RXH2 1/20 0.43
MEN1 O00255 1/20 0.43
LMNA P02545 1/20 0.43
POLB P06746 1/20 0.43
PKM P14618 1/20 0.43
MAPK1 P28482 1/20 0.43
KMT2A Q03164 1/20 0.43
IL18 Q14116 1/20 0.43
ALDH1A1 P00352 1/20 0.42
PTGER4 P35408 1/20 0.40
SCN9A Q15858 10/20 0.39
FFAR1 O14842 1/20 0.39
PGR P06401 2/20 0.38
MMP2 P08253 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
SCHEMBL30427245 1.00 PARP15 (0.43) PARP15PARP10PARP2MAPTRAB9A
SCHEMBL1232549 0.86 ALDH1A1 (0.38) MAPTRAB9AKDM4EPOLBPKM
SCHEMBL28889487 0.84 PARP15 (0.43) PARP15PARP10PARP2MAPTRAB9A
Acetic Acid SCHEMBL28488605 0.83 PARP15 (0.44) PARP15PARP10PARP2MAPTRAB9A
SCHEMBL7857213 0.83 MMP1 (0.39) ALDH1A1PTGER4MMP2
SCHEMBL7863841 0.83 PTGS2 (0.38) ALDH1A1MMP2
SCHEMBL21241616 0.82 CACNA1G (0.41) PARP15PARP10PARP2MAPTRAB9A
SCHEMBL16585049 0.82 ALDH1A1 (0.42) MAPTRAB9APOLBPKMKMT2A
SCHEMBL2177944 0.81 PKM (0.40) MAPTRAB9AKDM4EMEN1LMNA
SCHEMBL29011876 0.80 FFAR1 (0.42) PARP15PARP10PARP2MAPTRAB9A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-114591355-B Preparation method of clenbuterol 苏州东瑞制药有限公司 2024-05-31 CN claimed
CN-114591355-A Preparation method of clitorium 苏州东瑞制药有限公司 2022-06-07 CN claimed
US-20200190120-A1 PROCESS FOR THE PREPARATION OF 5-(4-CYANOPHENOXY)-1,3-DIHYDRO-1-HYDROXY-[2,1]-BENZOXABOROLE AND POLYMORPHS THEREOF MSN LABORATORIES PRIVATE LIMITED, R&D CENTER (IN) 2020-06-18 US claimed
WO-2018216032-A1 PROCESS FOR THE PREPARATION OF 5-(4-CYANOPHENOXY)-1,3-DIHYDRO-1-HYDROXY-[2,1]-BENZOXABOROLE AND POLYMORPHS THEREOF MSN LABORATORIES PRIVATE LIMITED, R&D CENTER (IN) 2018-11-29 WO claimed
CN-114591355-B Preparation method of clenbuterol 苏州东瑞制药有限公司 2024-05-31 CN disclosed
CN-114591355-B Preparation method of clenbuterol 苏州东瑞制药有限公司 2024-05-31 CN disclosed
CN-114591355-A Preparation method of clitorium 苏州东瑞制药有限公司 2022-06-07 CN disclosed
CN-114591355-A Preparation method of clitorium 苏州东瑞制药有限公司 2022-06-07 CN disclosed
US-10981939-B2 Process for the preparation of 4-[(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl) oxy] benzonitrile (Crisaborole) BIOPHORE INDIA PHARMACEUTICALS PVT. LTD. (IN) 2021-04-20 US disclosed
US-10865217-B2 Process for the preparation of 5-(4-cyanophenoxy)-1,3-dihydro-1-hydroxy-[2,1]-benzoxaborole and polymorphs thereof MSN LABORATORIES PRIVATE LIMITED, R & D CENTER (IN) 2020-12-15 US disclosed
US-10865217-B2 Process for the preparation of 5-(4-cyanophenoxy)-1,3-dihydro-1-hydroxy-[2,1]-benzoxaborole and polymorphs thereof MSN LABORATORIES PRIVATE LIMITED, R & D CENTER (IN) 2020-12-15 US disclosed
US-20200190120-A1 PROCESS FOR THE PREPARATION OF 5-(4-CYANOPHENOXY)-1,3-DIHYDRO-1-HYDROXY-[2,1]-BENZOXABOROLE AND POLYMORPHS THEREOF MSN LABORATORIES PRIVATE LIMITED, R&D CENTER (IN) 2020-06-18 US disclosed
US-20200190120-A1 PROCESS FOR THE PREPARATION OF 5-(4-CYANOPHENOXY)-1,3-DIHYDRO-1-HYDROXY-[2,1]-BENZOXABOROLE AND POLYMORPHS THEREOF MSN LABORATORIES PRIVATE LIMITED, R&D CENTER (IN) 2020-06-18 US disclosed
US-20200062785-A1 NOVEL PROCESS FOR THE PREPARATION OF 4-[(1-HYDROXY-1,3-DIHYDRO-2,1-BENZOXABOROL-5-YL) OXY] BENZONITRILE (CRISABOROLE) BIOPHORE INDIA PHARMACEUTICALS PVT. LTD., (IN) 2020-02-27 US disclosed
WO-2018216032-A1 PROCESS FOR THE PREPARATION OF 5-(4-CYANOPHENOXY)-1,3-DIHYDRO-1-HYDROXY-[2,1]-BENZOXABOROLE AND POLYMORPHS THEREOF MSN LABORATORIES PRIVATE LIMITED, R&D CENTER (IN) 2018-11-29 WO 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-10865217-B2 Process for the preparation of 5-(4-cyanophenoxy)-1,3-dihydro-1-hydroxy-[2,1]-benzoxaborole and polymorphs thereof CYP1B1, CYP4B1, CYP1A1 PARP15 1412/4885PARP10 2311/4885PARP2 1564/4885
US-20200062785-A1 NOVEL PROCESS FOR THE PREPARATION OF 4-[(1-HYDROXY-1,3-DIHYDRO-2,1-BENZOXABOROL-5-YL) OXY] BENZONITRILE (CRISABOROLE) CYP4B1, CYP8B1, CYP4X1 PARP15 2149/4885PARP10 3031/4885PARP2 2340/4885
US-20200190120-A1 PROCESS FOR THE PREPARATION OF 5-(4-CYANOPHENOXY)-1,3-DIHYDRO-1-HYDROXY-[2,1]-BENZOXABOROLE AND POLYMORPHS THEREOF CYP1B1, CYP4B1, CYP1A1 PARP15 1412/4885PARP10 2311/4885PARP2 1564/4885
US-10981939-B2 Process for the preparation of 4-[(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl) oxy] benzonitrile (Crisaborole) CYP4B1, CYP8B1, SQLE PARP15 1896/4885PARP10 3047/4885PARP2 2074/4885

“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.