SCHEMBL3518496

SCHEMBL3518496

COc1c(-c2cccc(C(=O)O)c2)cc(F)cc1[N+](=O)[O-]

nearest known ligand 0.49

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
TPMT P51580 1/20 0.49
AKR1C3 P42330 2/20 0.45
AKR1C2 P52895 2/20 0.45
AKR1B10 O60218 1/20 0.45
AKR1B1 P15121 1/20 0.45
AKR1C4 P17516 1/20 0.45
AKR1C1 Q04828 1/20 0.45
ERN1 O75460 1/20 0.45
TP53 P04637 1/20 0.43
MAPT P10636 3/20 0.42
HPGD P15428 1/20 0.42
ABCB1 P08183 3/20 0.42
ALDH1A1 P00352 1/20 0.41
SMN1; SMN2 Q16637 1/20 0.41
ABCC1 P33527 2/20 0.41
TSHR P16473 2/20 0.41
CASP6 P55212 1/20 0.40

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
SCHEMBL12987457 0.87 TPMT (0.50) TPMTAKR1C3AKR1C2AKR1B10AKR1B1
SCHEMBL14086411 0.86 TPMT (0.49) TPMTAKR1C3AKR1C2AKR1B10AKR1B1
SCHEMBL1705873 0.85 TPMT (0.50) TPMTAKR1C3AKR1C2AKR1B10AKR1B1
SCHEMBL3360547 0.83 ERN1 (0.57) ERN1TP53MAPTCASP6
Bromide SCHEMBL3516464 0.81 ERN1 (0.56) ERN1TP53MAPTCASP6
SCHEMBL12844721 0.78 TTR (0.51) TPMTAKR1C3AKR1C2AKR1B10AKR1B1
SCHEMBL12777049 0.77 TP53 (0.50) TPMTAKR1C3AKR1C2TP53MAPT
SCHEMBL12844716 0.77 TUBB4A (0.51) AKR1C3AKR1C2TP53MAPTHPGD
Bromide SCHEMBL3360015 0.76 ERN1 (0.44) AKR1C3AKR1C2ERN1TP53
SCHEMBL30641919 0.76 TPMT (0.55) TPMTAKR1C3AKR1C2AKR1B10AKR1B1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2236500-B1 BICYCLO-SUBSTITUTED PYRAZOLON AZO DERIVATIVES, PREPARATION PROCESS AND PHARMACEUTICAL USE THEREOF JIANGSU HENGRUI MEDICINE CO (CN) 2014-12-24 EP disclosed
EP-2236500-B1 BICYCLO-SUBSTITUTED PYRAZOLON AZO DERIVATIVES, PREPARATION PROCESS AND PHARMACEUTICAL USE THEREOF JIANGSU HENGRUI MEDICINE CO (CN) 2014-12-24 EP disclosed
US-20130123507-A1 BICYCLO-SUBSTITUTED PYRAZOLON AZO DERIVATIVES, PREPARATION PROCESS AND PHARMACEUTICAL USE THEREOF SHANGHAI HENGRUI PHARMACEUTICAL CO. LTD. (CN) 2013-05-16 US disclosed
US-20130123507-A1 BICYCLO-SUBSTITUTED PYRAZOLON AZO DERIVATIVES, PREPARATION PROCESS AND PHARMACEUTICAL USE THEREOF SHANGHAI HENGRUI PHARMACEUTICAL CO. LTD. (CN) 2013-05-16 US disclosed
US-20130123507-A1 BICYCLO-SUBSTITUTED PYRAZOLON AZO DERIVATIVES, PREPARATION PROCESS AND PHARMACEUTICAL USE THEREOF SHANGHAI HENGRUI PHARMACEUTICAL CO. LTD. (CN) 2013-05-16 US disclosed
US-8367710-B2 Bicyclo-substituted pyrazolon azo derivatives, preparation process and pharmaceutical use thereof JIANGSU HENGRUI MEDICINE CO. LTD. (CN) 2013-02-05 US disclosed
US-8367710-B2 Bicyclo-substituted pyrazolon azo derivatives, preparation process and pharmaceutical use thereof JIANGSU HENGRUI MEDICINE CO. LTD. (CN) 2013-02-05 US disclosed
US-8367710-B2 Bicyclo-substituted pyrazolon azo derivatives, preparation process and pharmaceutical use thereof JIANGSU HENGRUI MEDICINE CO. LTD. (CN) 2013-02-05 US disclosed
US-20100316601-A1 BICYCLO-SUBSTITUTED PYRAZOLON AZO DERIVATIVES, PREPARATION PROCESS AND PHARMACEUTICAL USE THEREOF JIANGSU HENGRUI MEDICINE CO. LTD. (CN) 2010-12-16 US disclosed
US-20100316601-A1 BICYCLO-SUBSTITUTED PYRAZOLON AZO DERIVATIVES, PREPARATION PROCESS AND PHARMACEUTICAL USE THEREOF JIANGSU HENGRUI MEDICINE CO. LTD. (CN) 2010-12-16 US disclosed
US-20100316601-A1 BICYCLO-SUBSTITUTED PYRAZOLON AZO DERIVATIVES, PREPARATION PROCESS AND PHARMACEUTICAL USE THEREOF JIANGSU HENGRUI MEDICINE CO. LTD. (CN) 2010-12-16 US disclosed
EP-2236500-A1 BICYCLO-SUBSTITUTED PYRAZOLON AZO DERIVATIVES, PREPARATION PROCESS AND PHARMACEUTICAL USE THEREOF Jiangsu Hengrui Medicine Co., Ltd. (CN) 2010-10-06 EP 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-20130123507-A1 BICYCLO-SUBSTITUTED PYRAZOLON AZO DERIVATIVES, PREPARATION PROCESS AND PHARMACEUTICAL USE THEREOF THPO, MPL, TEK TPMT 873/4885AKR1C3 969/4885AKR1C2 1159/4885
US-20100316601-A1 BICYCLO-SUBSTITUTED PYRAZOLON AZO DERIVATIVES, PREPARATION PROCESS AND PHARMACEUTICAL USE THEREOF THPO, MPL, TEK TPMT 873/4885AKR1C3 969/4885AKR1C2 1159/4885

“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.