SCHEMBL20181863

SCHEMBL20181863

Cc1cn(C(=O)OCc2ccccc2)nn1

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.47
BRD4 O60885 1/20 0.47
P2RX4 Q99571 3/20 0.47
P2RX1 P51575 1/20 0.47
P2RX3 P56373 1/20 0.47
L3MBTL1 Q9Y468 3/20 0.45
NPC1 O15118 3/20 0.45
RAB9A P51151 3/20 0.45
HTR2C P28335 1/20 0.45
KMT2A Q03164 2/20 0.43
MEN1 O00255 1/20 0.43
NPSR1 Q6W5P4 1/20 0.43
CYP1A2 P05177 1/20 0.43
CYP2C9 P11712 1/20 0.43
CYP2C19 P33261 1/20 0.43
LMNA P02545 1/20 0.43
SMN1; SMN2 Q16637 1/20 0.43
TDP1 Q9NUW8 2/20 0.42
MAPK1 P28482 1/20 0.42
SLC6A2 P23975 1/20 0.42

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
SCHEMBL20173261 0.84 ALDH1A1 (0.46) ALDH1A1P2RX4P2RX1P2RX3L3MBTL1
SCHEMBL21345531 0.84 P2RX4 (0.48) ALDH1A1P2RX4P2RX1P2RX3L3MBTL1
SCHEMBL24777725 0.82 ALDH1A1 (0.44) ALDH1A1P2RX4P2RX1P2RX3L3MBTL1
SCHEMBL17122468 0.81 MAPK1 (0.39) ALDH1A1NPSR1CYP1A2CYP2C19LMNA
SCHEMBL20181866 0.78 ALDH1A1 (0.49) ALDH1A1P2RX4P2RX1P2RX3L3MBTL1
SCHEMBL20046983 0.77 CYP1A2 (0.53) ALDH1A1BRD4L3MBTL1NPC1RAB9A
SCHEMBL16804931 0.77 ALDH1A1 (0.49) ALDH1A1P2RX4L3MBTL1NPC1RAB9A
SCHEMBL20675615 0.77 ALDH1A1 (0.47) ALDH1A1P2RX4P2RX1P2RX3L3MBTL1
SCHEMBL19732305 0.75 SMN1; SMN2 (0.57) NPC1RAB9AKMT2AMEN1NPSR1
SCHEMBL20471120 0.74 ALDH1A1 (0.45) ALDH1A1P2RX4P2RX1P2RX3L3MBTL1

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-20230250100-A1 Pyrrolopyrimidines as CFTR Potentiators CYSTIC FIBROSIS FOUNDATION THERAPEUTICS INC. 2023-08-10 US disclosed
US-20230250100-A1 Pyrrolopyrimidines as CFTR Potentiators CYSTIC FIBROSIS FOUNDATION THERAPEUTICS INC. 2023-08-10 US disclosed
US-20210171534-A1 Pyrrolopyrimidines as CFTR Potentiators CYSTIC FIBROSIS FOUNDATION 2021-06-10 US disclosed
EP-3554506-B1 BYCYCLIC HETEROARYL DERIVATIVES AS CFTR POTENTIATORS CYSTIC FIBROSIS FOUND (US) 2021-04-28 EP disclosed
WO-2019173646-A1 SPIROCENTRIC COMPOUNDS AND POLYMERS THEREOF EXXONMOBIL RESEARCH AND ENGINEERING COMPANY (US) 2019-09-12 WO disclosed
WO-2018112149-A1 BYCYCLIC HETEROARYL DERIVATIVES AS CFTR POTENTIATORS CYSTIC FIBROSIS FOUNDATON THERAPEUTICS INC. (US) 2018-06-21 WO disclosed
WO-2018094137-A1 PYRROLOPYRIMIDINES AS CFTR POTENTIATORS CYSTIC FIBROSIS FOUNDATION THERAPEUTICS INC. (US) 2018-05-24 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 (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-20210171534-A1 Pyrrolopyrimidines as CFTR Potentiators CFTR, P2RX1, P2RX5 ALDH1A1 3071/4885BRD4 2832/4885P2RX4 5/4885
US-20230250100-A1 Pyrrolopyrimidines as CFTR Potentiators CFTR, P2RX1, P2RX5 ALDH1A1 3071/4885BRD4 2832/4885P2RX4 5/4885

“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.