SCHEMBL6541574

SCHEMBL6541574

C[C@H](Nc1cc(Br)ccc1[N+](=O)[O-])C(=O)O

nearest known ligand 0.56

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 5/20 0.56
HCAR3 P49019 3/20 0.45
MAPT P10636 5/20 0.43
CYP1A2 P05177 1/20 0.43
CYP3A4 P08684 1/20 0.43
CYP2C9 P11712 1/20 0.43
CYP2C19 P33261 1/20 0.43
MEN1 O00255 1/20 0.41
LMNA P02545 1/20 0.41
KMT2A Q03164 1/20 0.41
RECQL P46063 1/20 0.40
MMP1 P03956 1/20 0.40
MMP2 P08253 1/20 0.40
MMP3 P08254 1/20 0.40
MMP7 P09237 1/20 0.40
MMP9 P14780 1/20 0.40
MMP13 P45452 1/20 0.40
KDM4E B2RXH2 1/20 0.39
AKR1C2 P52895 1/20 0.39
AKR1C1 Q04828 1/20 0.39

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
SCHEMBL6541569 1.00 ALDH1A1 (0.56) ALDH1A1HCAR3MAPTCYP1A2CYP3A4
SCHEMBL15822564 1.00 ALDH1A1 (0.56) ALDH1A1HCAR3MAPTCYP1A2CYP3A4
SCHEMBL14764647 0.89 ALDH1A1 (0.67) ALDH1A1HCAR3MAPTMEN1LMNA
SCHEMBL14764444 0.86 ALDH1A1 (0.43) ALDH1A1HCAR3MAPTCYP1A2CYP3A4
SCHEMBL990017 0.83 MAPT (0.58) ALDH1A1HCAR3MAPTCYP1A2CYP3A4
SCHEMBL29729424 0.83 MAPT (0.58) ALDH1A1HCAR3MAPTCYP1A2CYP3A4
SCHEMBL7668997 0.83 ALDH1A1 (0.56) ALDH1A1HCAR3MAPTLMNAKDM4E
SCHEMBL9474771 0.83 ALDH1A1 (0.56) ALDH1A1HCAR3MAPTCYP1A2CYP3A4
SCHEMBL7173342 0.83 ALDH1A1 (0.56) ALDH1A1HCAR3MAPTLMNAKDM4E
SCHEMBL4869291 0.83 ALDH1A1 (0.56) ALDH1A1HCAR3MAPTCYP1A2CYP3A4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-6794373-B2 ADMINISTERING TO A FEMALE OF CHILD BEARING AGE OVER A PERIOD OF 28 CONSECUTIVE DAYS A FIRST PHASE OF FROM 18 TO 21 DAILY DOSAGE UNITS OF A PROGESTATIONAL AGENT, AND A SECOND PHASE OF FROM 1 TO 7 DAILY DOSAGE UNITS OF AN ANTIPROGESTIN AGENT WYETH 2004-09-21 US disclosed
US-20020151531-A1 Contraceptive methods using benzimidazolones LIGAND PHARMACEUTICALS INCORPORATED 2002-10-17 US disclosed
US-20020115853-A1 Benzimidazolones and analogues WYETH 2002-08-22 US disclosed
US-6423699-B1 CONTRACEPTIVES AMERICAN HOME PRODUCTS CORPORATION 2002-07-23 US disclosed
US-6380235-B1 USEFUL AS PROGESTERONE RECEPTOR AGONISTS AND ANTAGONISTS, USED FOR CONTRACEPTION, IN THERAPY OF FIBROIDS, ENDOMETRIOSIS, BREAST, UTERINE, OVARIAN AND PROSTATE CANCER, AND POST MENOPAUSAL HORMONE REPLACEMENT THERAPY AMERICAN HOME PRODUCTS CORPORATION 2002-04-30 US disclosed
EP-1173213-A1 COMPOSITIONS CONTAINING BENZIMIDAZOLONES AND PROGESTOGENS American Home Products Corporation (US) 2002-01-23 EP disclosed
EP-1173423-A1 BENZIMIDAZOLONES AND ANALOGUES AND THEIR USE AS PROGESTERONE RECEPTOR LIGANDS American Home Products Corporation (US) 2002-01-23 EP disclosed
WO-2000066564-A1 BENZIMIDAZOLONES AND ANALOGUES AND THEIR USE AS PROGESTERONE RECEPTOR LIGANDS AMERICAN HOME PRODUCTS CORPORATION (US) 2000-11-09 WO disclosed
WO-2000066168-A1 COMPOSITIONS CONTAINING BENZIMIDAZOLONES AND PROGESTOGENS AMERICAN HOME PRODUCTS CORPORATION (US) 2000-11-09 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-20020151531-A1 Contraceptive methods using benzimidazolones PGR, GNRHR, NR4A1 ALDH1A1 1307/4885HCAR3 217/4885MAPT 4875/4885
US-20020115853-A1 Benzimidazolones and analogues PGR, NR5A1, NR3C2 ALDH1A1 1215/4885HCAR3 236/4885MAPT 4870/4885

“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.