SCHEMBL2269805

SCHEMBL2269805

CC(C)(C)OC(=O)N1CCC(CNc2ccc([N+](=O)[O-])c(NCc3c(Cl)cccc3Cl)n2)C1

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CCNT1 O60563 2/20 0.47
CDK9 P50750 1/20 0.47
NR1D1 P20393 2/20 0.41
IDO1 P14902 2/20 0.41
TDO2 P48775 1/20 0.41
JAK2 O60674 1/20 0.41
JAK3 P52333 1/20 0.41
PTK2 Q05397 1/20 0.41
IRAK1 P51617 1/20 0.40
STS P08842 2/20 0.40
ACKR3 P25106 1/20 0.40
PRMT5 O14744 1/20 0.40
KDM4E B2RXH2 1/20 0.39
PKM P14618 1/20 0.39
MAPK8 P45983 1/20 0.39
MAPT P10636 1/20 0.38
IL1B P01584 1/20 0.38
P2RX7 Q99572 1/20 0.38
MEN1 O00255 1/20 0.38
KMT2A Q03164 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
SCHEMBL2269808 1.00 CCNT1 (0.47) CCNT1CDK9NR1D1IDO1TDO2
SCHEMBL2271300 0.88 MAPT (0.40) IRAK1MAPTCYP3A4CYP2D6CYP2C9
SCHEMBL2271312 0.88 MAPT (0.40) IRAK1MAPTCYP3A4CYP2D6CYP2C9
SCHEMBL19665598 0.79 IDO1 (0.47) CCNT1CDK9NR1D1IDO1TDO2
SCHEMBL13834409 0.79 DPP4 (0.46) CCNT1CDK9NR1D1IDO1TDO2
SCHEMBL13608019 0.78 PRKCQ (0.46) CCNT1CDK9NR1D1IDO1TDO2
SCHEMBL17962217 0.77 KDM4E (0.48) CCNT1CDK9PRMT5KDM4EPKM
SCHEMBL13960438 0.76 IDO1 (0.51) NR1D1IDO1TDO2JAK2JAK3
SCHEMBL13608045 0.75 PRKCQ (0.51) CCNT1CDK9IDO1TDO2IRAK1
SCHEMBL13834840 0.75 IDO1 (0.51) CCNT1CDK9NR1D1IDO1TDO2

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-7989459-B2 Protein kinase C (PKC); rheumatoid arthritis, lupus, transplant rejection, asthma, inflammatory bowel disease, cancer and diabetes; for example, 2-(pyrrolidin-3-ylmethylamino)-9-(2-trifluoromethoxybenzyl)-7,8-dihydro-9H-purin-8-one PHARMACOPEIA, LLC (US) 2011-08-02 US disclosed
EP-2152708-A1 PURINONES AND 1H-IMIDAZOPYRIDINONES AS PKC-THETA INHIBITORS Pharmacopeia, LLC (US) 2010-02-17 EP disclosed
WO-2008143674-A1 PURINONES AND 1H-IMIDAZOPYRIDINONES AS PKC-THETA INHIBITORS PHARMACOPEIA, INC. (US) 2008-11-27 WO disclosed
US-20080085909-A1 Purinones and 1H-imidazopyridinones as PKC-theta inhibitors PHARMACOPEIA DRUG DISCOVERY, INC. (US) 2008-04-10 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 (1 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-20080085909-A1 Purinones and 1H-imidazopyridinones as PKC-theta inhibitors PRKCE, PRKCH, PRKCQ CCNT1 2232/4885CDK9 386/4885NR1D1 1733/4885

“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.