SCHEMBL3888136

SCHEMBL3888136

Nc1c(C(=O)O)cc([N+](=O)[O-])cc1[N+](=O)[O-]

nearest known ligand 0.75

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 7/20 0.75
LMNA P02545 2/20 0.75
CYP3A4 P08684 2/20 0.58
TDP1 Q9NUW8 3/20 0.53
ALOX15 P16050 2/20 0.53
CA1 P00915 1/20 0.53
CA2 P00918 1/20 0.53
GPR35 Q9HC97 3/20 0.51
KMT2A Q03164 3/20 0.46
MEN1 O00255 2/20 0.46
HPGD P15428 2/20 0.46
NPSR1 Q6W5P4 1/20 0.46
MAPT P10636 3/20 0.46
CYP1A2 P05177 2/20 0.46
CYP2C9 P11712 2/20 0.46
MAPK1 P28482 2/20 0.46
KDM4E B2RXH2 1/20 0.46
TTR P02766 1/20 0.46
ALOX12 P18054 1/20 0.46
RECQL P46063 1/20 0.46

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
SCHEMBL29711645 0.86 ALDH1A1 (1.00) ALDH1A1LMNACYP3A4TDP1ALOX15
SCHEMBL3686974 0.86 ALDH1A1 (1.00) ALDH1A1LMNACYP3A4TDP1ALOX15
SCHEMBL17873540 0.84 ALDH1A1 (0.61) ALDH1A1LMNACYP3A4TDP1ALOX15
SCHEMBL9381233 0.84 ALDH1A1 (0.64) ALDH1A1LMNACYP3A4TDP1ALOX15
SCHEMBL505760 0.82 GPR35 (0.52) ALDH1A1LMNACYP3A4TDP1ALOX15
SCHEMBL13338213 0.82 ALDH1A1 (0.56) ALDH1A1LMNACYP3A4TDP1ALOX15
SCHEMBL1509253 0.81 CA1 (0.56) ALDH1A1LMNACYP3A4TDP1ALOX15
SCHEMBL11593020 0.81 ALDH1A1 (0.63) ALDH1A1LMNACYP3A4MAPTMAPK1
SCHEMBL11821136 0.81 ALDH1A1 (0.73) ALDH1A1LMNACYP3A4TDP1ALOX15
SCHEMBL3723504 0.81 ALDH1A1 (0.51) ALDH1A1LMNACYP3A4TDP1ALOX15

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7572813-B2 Cyclic amide derivative as monocyte chemotactic protein modulator; prevention and treatment of rheumatoid arthritis, multiple sclerosis, atherosclerosis and asthma; antiinflammatory agents; N-[2-[[(cis) -2-[[1- (4-Chlorophenyl)ethyl]amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide BRISTOL-MYERS SQUIBB COMPANY (US) 2009-08-11 US disclosed
US-7547335-B2 Metal polishing composition and method of polishing using the same FUJIFILM CORPORATION (JP) 2009-06-16 US disclosed
US-7547335-B2 Metal polishing composition and method of polishing using the same FUJIFILM CORPORATION (JP) 2009-06-16 US disclosed
US-20070287362-A1 POLISHING COMPOSITION AND METHOD OF POLISHING WITH THE SAME FUJIFILM CORPORATION 2007-12-13 US disclosed
US-20060135502-A1 Cyclic derivatives as modulators of chemokine receptor activity CHERNEY ROBERT 2006-06-22 US disclosed
US-7045521-B2 Cyclic derivatives as modulators of chemokine receptor activity BRISTOL-MYERS SQUIBB PHARMA COMPANY (US) 2006-05-16 US disclosed
US-20040110736-A1 Cyclic derivatives as modulators of chemokine receptor activity CHERNEY ROBERT (US) 2004-06-10 US disclosed
US-6706712-B2 RHEUMATIC DISEASES, MULTIPLE SCLEROSIS, ASTHMA, ANTICHOLESTEROL AGENTS BRISTOL-MYERS SQUIBB PHARMA COMPANY 2004-03-16 US disclosed
US-20030004151-A1 Cyclic derivatives as modulators of chemokine receptor activity BRISTOL-MYERS SQUIBB PHARMA COMPANY 2003-01-02 US disclosed
US-4315855-A Monoazo disperse dyes containing a nitrophenyl group and a homophthalimide group BASF AKTIENGESELLSCHAFT (DE) 1982-02-16 US disclosed
US-4128545-A DISPERSE, POLYESTER BASF AKTIENGESELLSCHAFT (DE) 1978-12-05 US disclosed
US-4083684-A AZO DYES, WASHFASTNESS, PHOTOSTABILITY, SOLVENT RESISTANCE BASF AKTIENGESELLSCHAFT (DT) 1978-04-11 US disclosed
US-4041025-A FOR HYDROPHOBIC FIBERS SUCH AS POLYESTERS, YELLOW TO BLUE-GREEN SHADES BASF AKTIENGESELLSCHAFT (DT) 1977-08-09 US disclosed
US-4016152-A SUITABLE FOR DYEING POLYESTERS BASF AKTIENGESELLSCHAFT (DT) 1977-04-05 US disclosed
US-3998802-A POLYAMIDES, CELLULOSE ESTERS, POLYESTERS, POLYACRYLONITRILES BASF AKTIENGESELLSCHAFT (DT) 1976-12-21 US disclosed
US-3950340-A POLYESTERS BADISCHE ANILIN- & SODA-FABRIK AKTIENGESELLSCHAFT (DT) 1976-04-13 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 (3 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-20040110736-A1 Cyclic derivatives as modulators of chemokine receptor activity CCL11, CCR1, CCL2 ALDH1A1 1095/4885LMNA 4309/4885CYP3A4 3972/4885
US-20030004151-A1 Cyclic derivatives as modulators of chemokine receptor activity CCL11, CCR1, CCL2 ALDH1A1 1095/4885LMNA 4309/4885CYP3A4 3972/4885
US-20060135502-A1 Cyclic derivatives as modulators of chemokine receptor activity CCL11, CCL2, CCR1 ALDH1A1 1345/4885LMNA 4353/4885CYP3A4 4126/4885

“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.