lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccc(C2(O)CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: PBAAXEAPAIMFLT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membrane
Measurement: Ki = 8382 nM (pChEMBL 5.079999923706055)
Descriptors: MW 368.48, ALogP 4.63, HBA 3, HBD 1, PSA 47.26, QED 0.73
Compound (SMILES): OCc1ccccc1C1(O)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: RTQDVBYPQLEWTK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membrane
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 373.5, ALogP 4.25, HBA 3, HBD 2, PSA 43.7, QED 0.7
Compound (SMILES): CC(C)C1(O)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: BOIJUJOJZXIYHU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membrane
Measurement: Ki = 13230 nM (pChEMBL 4.880000114440918)
Descriptors: MW 309.45, ALogP 4.26, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CCCCC1(O)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: REUKRNAMFNVGPA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membrane
Measurement: Ki = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 323.48, ALogP 4.79, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): CC(C)(C)C1(O)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: CSHMHUZYEYOBPL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membrane
Measurement: Ki = 3599 nM (pChEMBL 5.440000057220459)
Descriptors: MW 323.48, ALogP 4.65, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): CCCCCCC1(O)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: MJJFIAIFQWXWHK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membrane
Measurement: Ki = 8899 nM (pChEMBL 5.050000190734863)
Descriptors: MW 351.53, ALogP 5.57, HBA 2, HBD 1, PSA 23.47, QED 0.63
Compound (SMILES): OC1(C2CCCCC2)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: RJWCOGYISGJIPN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membrane
Measurement: Ki = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 349.52, ALogP 5.18, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): OC1(Cc2ccccc2)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: DJXDWBRLMRAPJG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membrane
Measurement: Ki = 10390 nM (pChEMBL 4.980000019073486)
Descriptors: MW 357.5, ALogP 4.85, HBA 2, HBD 1, PSA 23.47, QED 0.71
Compound (SMILES): OC1(CCCc2ccccc2)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: LBCGIDHKEKGBGS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membrane
Measurement: Ki = 3364 nM (pChEMBL 5.46999979019165)
Descriptors: MW 385.55, ALogP 5.63, HBA 2, HBD 1, PSA 23.47, QED 0.57
Compound (SMILES): OC1(c2ccco2)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: RANYWKODIKNHDB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membrane
Measurement: Ki = 4554 nM (pChEMBL 5.340000152587891)
Descriptors: MW 333.43, ALogP 4.35, HBA 3, HBD 1, PSA 36.61, QED 0.77
Compound (SMILES): OC1(c2cccs2)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: LBJDYBPTWNSHBS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membrane
Measurement: Ki = 1734 nM (pChEMBL 5.760000228881836)
Descriptors: MW 349.5, ALogP 4.82, HBA 3, HBD 1, PSA 23.47, QED 0.73
Compound (SMILES): Cc1ccsc1C1(O)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: GGAITJRZAAULQE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membrane
Measurement: Ki = 756 nM (pChEMBL 6.119999885559082)
Descriptors: MW 363.53, ALogP 5.13, HBA 3, HBD 1, PSA 23.47, QED 0.69
Compound (SMILES): OC1(c2ccccn2)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: RQPLUPANAPAMMF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membrane
Measurement: Ki = 11540 nM (pChEMBL 4.940000057220459)
Descriptors: MW 344.46, ALogP 4.15, HBA 3, HBD 1, PSA 36.36, QED 0.77
Compound (SMILES): CCCCC(c1ccccc1)N1CCC(O)(c2ccccc2CN)CC1
InChIKey: OCQQXUAEVBSCMZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membrane
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 352.52, ALogP 4.36, HBA 3, HBD 2, PSA 49.49, QED 0.78
Compound (SMILES): CCCCCC(c1ccccc1)N1CCC(O)(c2ccccc2CN)CC1
InChIKey: ISMQETOPKPOUMN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membrane
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 366.55, ALogP 4.75, HBA 3, HBD 2, PSA 49.49, QED 0.66
Compound (SMILES): Cc1ccccc1C(c1ccccc1)N1CCC(O)(c2ccccc2CN)CC1
InChIKey: YOCGHUMEFPUDSX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membrane
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 386.54, ALogP 4.53, HBA 3, HBD 2, PSA 49.49, QED 0.68
Compound (SMILES): NCc1ccccc1C1(O)CCN(C(c2ccccc2)c2ccccc2Cl)CC1
InChIKey: CDEAWNFIVOWFEA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membrane
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 406.96, ALogP 4.87, HBA 3, HBD 2, PSA 49.49, QED 0.63
Compound (SMILES): NCc1ccccc1C1(O)CCN(C(c2ccccc2)c2ccccc2Br)CC1
InChIKey: JLNSPGUVBHYHJF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membrane
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 451.41, ALogP 4.98, HBA 3, HBD 2, PSA 49.49, QED 0.58
Compound (SMILES): Cc1ccccc1C(c1ccccc1C)N1CCC(O)(c2ccccc2CN)CC1
InChIKey: ZUCAHKWKUIULAI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membrane
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 400.57, ALogP 4.84, HBA 3, HBD 2, PSA 49.49, QED 0.64
Compound (SMILES): Cc1ccc(C(c2ccc(C)cc2)N2CCC(O)(c3ccccc3CN)CC2)cc1
InChIKey: FUVYDVIXWRDBRY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membrane
Measurement: Ki = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 400.57, ALogP 4.84, HBA 3, HBD 2, PSA 49.49, QED 0.64
Compound (SMILES): NCc1ccccc1C1(O)CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
InChIKey: ASFBQTPLOUDQLA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membrane
Measurement: Ki = 3085 nM (pChEMBL 5.510000228881836)
Descriptors: MW 441.4, ALogP 5.53, HBA 3, HBD 2, PSA 49.49, QED 0.55
Compound (SMILES): NCc1ccccc1C1(O)CCN(C(c2ccccc2Cl)c2ccccc2Cl)CC1
InChIKey: BXQWADGIJULQKY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membrane
Measurement: Ki = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 441.4, ALogP 5.53, HBA 3, HBD 2, PSA 49.49, QED 0.55
Compound (SMILES): NCc1ccccc1C1(O)CCN(C(c2ccccc2F)c2ccccc2F)CC1
InChIKey: DJMODDBWKMZAEH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membrane
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 408.49, ALogP 4.5, HBA 3, HBD 2, PSA 49.49, QED 0.65
Compound (SMILES): NCc1ccccc1C1(O)CCN(C(c2cccc(F)c2)c2cccc(F)c2)CC1
InChIKey: OVMRKPFMLHSDOF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membrane
Measurement: Ki = 616 nM (pChEMBL 6.210000038146973)
Descriptors: MW 408.49, ALogP 4.5, HBA 3, HBD 2, PSA 49.49, QED 0.65
Compound (SMILES): NCc1ccccc1C1(O)CCN(C(c2ccccc2Br)c2ccccc2Br)CC1
InChIKey: QWSQQNFWDKWSHF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membrane
Measurement: Ki = 616 nM (pChEMBL 6.210000038146973)
Descriptors: MW 530.3, ALogP 5.74, HBA 3, HBD 2, PSA 49.49, QED 0.44
Compound (SMILES): NCc1ccccc1C1(O)CCN(CC2CCCCCC2)CC1
InChIKey: YFTOEXGSRXAKRE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membrane
Measurement: Ki = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 316.49, ALogP 3.4, HBA 3, HBD 2, PSA 49.49, QED 0.84
Compound (SMILES): CC1(C)CCC(N2CCC(O)(c3ccccc3CN)CC2)c2ccccc21
InChIKey: OUQSULQDOMUFKO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membrane
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 364.53, ALogP 4.24, HBA 3, HBD 2, PSA 49.49, QED 0.86
Compound (SMILES): CNCc1ccccc1C1(O)CCN(C(c2ccccc2Cl)c2ccccc2Cl)CC1
InChIKey: CIUZZWVDZRCBDX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membrane
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 455.43, ALogP 5.79, HBA 3, HBD 2, PSA 35.5, QED 0.49
Compound (SMILES): CCCS(=O)(=O)NCc1ccccc1C1(O)CCN(C(c2ccccc2Cl)c2ccccc2Cl)CC1
InChIKey: NKLVQUALJNHRQC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membrane
Measurement: Ki = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 547.55, ALogP 5.9, HBA 4, HBD 2, PSA 69.64, QED 0.35
Compound (SMILES): CC(C)S(=O)(=O)NCc1ccccc1C1(O)CCN(C(c2ccccc2Cl)c2ccccc2Cl)CC1
InChIKey: WIFHHTCWNIKQKL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membrane
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 547.55, ALogP 5.89, HBA 4, HBD 2, PSA 69.64, QED 0.37
Compound (SMILES): CNC(=O)NCc1ccccc1C1(O)CCN(C(c2ccccc2Cl)c2ccccc2Cl)CC1
InChIKey: BIEVVYOAIBNIOD-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membrane
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 498.45, ALogP 5.5, HBA 3, HBD 3, PSA 64.6, QED 0.42
Compound (SMILES): CCNC(=O)NCc1ccccc1C1(O)CCN(C(c2ccccc2Cl)c2ccccc2Cl)CC1
InChIKey: PEWJLCPHBNRFOD-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membrane
Measurement: Ki = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 512.48, ALogP 5.89, HBA 3, HBD 3, PSA 64.6, QED 0.37
Compound (SMILES): OC1(c2ccccc2CN2CCOCC2)CCN(C(c2ccccc2Cl)c2ccccc2Cl)CC1
InChIKey: RHZKHGJODXMAPM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membrane
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 511.49, ALogP 5.9, HBA 4, HBD 1, PSA 35.94, QED 0.45
Compound (SMILES): OC1(c2ccccc2CN2CCNCC2)CCN(C(c2ccccc2Cl)c2ccccc2Cl)CC1
InChIKey: ROLCHVRRPRQQIU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membrane
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 510.51, ALogP 5.47, HBA 4, HBD 2, PSA 38.74, QED 0.46
Compound (SMILES): CN1CCN(Cc2ccccc2C2(O)CCN(C(c3ccccc3Cl)c3ccccc3Cl)CC2)CC1
InChIKey: DMOYSEGTQIGQTM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membrane
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 524.54, ALogP 5.81, HBA 4, HBD 1, PSA 29.95, QED 0.44
Compound (SMILES): CCS(=O)(=O)N1CCN(Cc2ccccc2C2(O)CCN(C(c3ccccc3Cl)c3ccccc3Cl)CC2)CC1
InChIKey: RGOFVQWZORFHTD-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membrane
Measurement: Ki = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 602.63, ALogP 5.53, HBA 5, HBD 1, PSA 64.09, QED 0.37
Compound (SMILES): CC(C)S(=O)(=O)N1CCN(Cc2ccccc2C2(O)CCN(C(c3ccccc3Cl)c3ccccc3Cl)CC2)CC1
InChIKey: VVKGDYNXTFLKQR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membrane
Measurement: Ki = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 616.66, ALogP 5.92, HBA 5, HBD 1, PSA 64.09, QED 0.34
Compound (SMILES): CCOC(=O)c1cnn(-c2nc(N[C@H]3CCCO3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: QOUQHQPJIVDJRV-AJKMGBEJSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from adenosine A2B receptor expressed in HEK cells
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 475.46, ALogP -0.65, HBA 14, HBD 4, PSA 178.9, QED 0.32
Compound (SMILES): CNC(=O)c1cnn(-c2nc(N[C@H]3CCCO3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: LCYKPFSTUQZFII-GBUDDTMKSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from adenosine A2B receptor expressed in HEK cells
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 460.45, ALogP -1.47, HBA 13, HBD 5, PSA 181.7, QED 0.29
Compound (SMILES): CCNC(=O)c1cnn(-c2nc(N[C@H]3CCCO3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: DAAJKUPTRGODPS-FSVZYJJUSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from adenosine A2B receptor expressed in HEK cells
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 474.48, ALogP -1.08, HBA 13, HBD 5, PSA 181.7, QED 0.28
Compound (SMILES): CCCNC(=O)c1cnn(-c2nc(N[C@H]3CCCO3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: ZRLPTCCUBMDYAF-DBKKVMMFSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from adenosine A2B receptor expressed in HEK cells
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 488.51, ALogP -0.69, HBA 13, HBD 5, PSA 181.7, QED 0.27
Compound (SMILES): O=C(O)c1cnn(-c2nc(N[C@H]3CCCO3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: RNCQMPBQKBPUPQ-ZGOQAQPGSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from adenosine A2B receptor expressed in HEK cells
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 447.41, ALogP -1.13, HBA 13, HBD 5, PSA 189.9, QED 0.31
Compound (SMILES): O=C(NCc1ccccc1)c1cnn(-c2nc(N[C@H]3CCCO3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: HUBYSDJAVMTPID-BNCYDMKUSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from adenosine A2B receptor expressed in HEK cells
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 536.55, ALogP 0.1, HBA 13, HBD 5, PSA 181.7, QED 0.21
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1cnn(-c2nc(N[C@H]3CCCO3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: PLHMVORQBRPVOS-BNCYDMKUSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from adenosine A2B receptor expressed in HEK cells
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 554.54, ALogP 0.24, HBA 13, HBD 5, PSA 181.7, QED 0.2
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1cnn(-c2nc(N[C@H]3CCCO3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: OHRYHPLEBPUQQU-BNCYDMKUSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from adenosine A2B receptor expressed in HEK cells
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 570.99, ALogP 0.76, HBA 13, HBD 5, PSA 181.7, QED 0.2
Compound (SMILES): CCOC(=O)c1ccc(CNC(=O)c2cnn(-c3nc(N[C@H]4CCCO4)c4ncn([C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O)c4n3)c2)cc1
InChIKey: NZSNQQHXVRYBPM-QVCZLDJNSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from adenosine A2B receptor expressed in HEK cells
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 608.61, ALogP 0.28, HBA 15, HBD 5, PSA 208, QED 0.15
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2cnn(-c3nc(N[C@H]4CCCO4)c4ncn([C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O)c4n3)c2)cc1
InChIKey: FTIBWMISNBSPGI-BNCYDMKUSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from adenosine A2B receptor expressed in HEK cells
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 580.56, ALogP -0.2, HBA 14, HBD 6, PSA 219, QED 0.15
Compound (SMILES): CNC(=O)c1cnn(-c2nc(NC3CCCC3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: XNMZVFLCYIWGKD-QEPJRFBGSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from adenosine A2B receptor expressed in HEK cells
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 458.48, ALogP -0.66, HBA 12, HBD 5, PSA 172.47, QED 0.32
Compound (SMILES): CCNC(=O)c1cnn(-c2nc(NC3CCCC3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: JXSHOKDGHBUWCG-KHTYJDQRSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from adenosine A2B receptor expressed in HEK cells
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 472.51, ALogP -0.27, HBA 12, HBD 5, PSA 172.47, QED 0.31
Compound (SMILES): O=C(O)c1cnn(-c2nc(NC3CCCC3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: KQNIKZQXSHVQCH-LSCFUAHRSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from adenosine A2B receptor expressed in HEK cells
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 445.44, ALogP -0.32, HBA 12, HBD 5, PSA 180.67, QED 0.34
Compound (SMILES): NC(=O)c1cnn(-c2nc(NC3CCCC3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: UFDQVJFJDZEQQW-XWXWGSFUSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from adenosine A2B receptor expressed in HEK cells
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 444.45, ALogP -0.92, HBA 12, HBD 5, PSA 186.46, QED 0.32
Compound (SMILES): CCOC(=O)c1cnn(-c2nc(NC3CCCC3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: JLJZTCJMQJJETK-NVQRDWNXSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from adenosine A2B receptor expressed in HEK cells
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 473.49, ALogP 0.15, HBA 13, HBD 4, PSA 169.67, QED 0.34
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(-n4cccn4)nc32)[C@H](O)[C@@H]1O
InChIKey: GCCHNJBHBGZOBQ-LSCFUAHRSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from adenosine A2B receptor expressed in HEK cells
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 401.43, ALogP -0.02, HBA 11, HBD 4, PSA 143.37, QED 0.46
Compound (SMILES): CCOC(=O)c1cnn(-c2nc(NC34CCC(CC3)C4)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: FVGBWQOWJZDNIS-VIUNQPMXSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from adenosine A2B receptor expressed in HEK cells
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 499.53, ALogP 0.54, HBA 13, HBD 4, PSA 169.67, QED 0.33
Compound (SMILES): O=C(O)c1cnn(-c2nc(NC34CCC(CC3)C4)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: QYRXVODTTSPTCR-KLBMMEQYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from adenosine A2B receptor expressed in HEK cells
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 471.47, ALogP 0.07, HBA 12, HBD 5, PSA 180.67, QED 0.33
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC45CCC(CC4)C5)nc(-n4cccn4)nc32)[C@H](O)[C@@H]1O
InChIKey: WIEQHMVCAWHWJC-HRXWTSITSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from adenosine A2B receptor expressed in HEK cells
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 427.47, ALogP 0.37, HBA 11, HBD 4, PSA 143.37, QED 0.45
Compound (SMILES): CCOC(=O)c1cnn(-c2nc(NC3CCCCC3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: AFCSGZQBWPLSJY-WVSUBDOOSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from adenosine A2B receptor expressed in HEK cells
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 487.52, ALogP 0.54, HBA 13, HBD 4, PSA 169.67, QED 0.34
Compound (SMILES): CNC(=O)c1cnn(-c2nc(NC3CCCCC3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: PCYVLFCVZVITGZ-KHTYJDQRSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from adenosine A2B receptor expressed in HEK cells
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 472.51, ALogP -0.27, HBA 12, HBD 5, PSA 172.47, QED 0.32
Compound (SMILES): Cc1ccc(Nc2nc(-n3cc(CO)cn3)nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: FFXMREHKIUCCAM-WVSUBDOOSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from adenosine A2B receptor expressed in HEK cells
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 453.46, ALogP 0.17, HBA 12, HBD 5, PSA 163.6, QED 0.27
Compound (SMILES): OCc1cnn(-c2nc(Nc3ccc(C(F)(F)F)cc3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: HOXSBAHBHXSZAI-NVQRDWNXSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from adenosine A2B receptor expressed in HEK cells
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 507.43, ALogP 0.88, HBA 12, HBD 5, PSA 163.6, QED 0.25
Compound (SMILES): OCc1cnn(-c2nc(Nc3ccccn3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: VHBCKPOOXBXORR-XKLVTHTNSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from adenosine A2B receptor expressed in HEK cells
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 440.42, ALogP -0.75, HBA 13, HBD 5, PSA 176.49, QED 0.25
Compound (SMILES): OCc1cnn(-c2nc(Nc3ccncc3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: PIOQPIHAFHAILU-SCFUHWHPSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from adenosine A2B receptor expressed in HEK cells
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 440.42, ALogP -0.75, HBA 13, HBD 5, PSA 176.49, QED 0.25
Compound (SMILES): OCc1cnn(-c2nc(Nc3ccc4ccccc4n3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: SRIBBZYPMCZTHH-CIVUBGFFSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from adenosine A2B receptor expressed in HEK cells
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 490.48, ALogP 0.41, HBA 13, HBD 5, PSA 176.49, QED 0.22
Compound (SMILES): OCc1cnn(-c2nc(Nc3cnccn3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: QUYKWNNCIUPGEA-IWCJZZDYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from adenosine A2B receptor expressed in HEK cells
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 441.41, ALogP -1.35, HBA 14, HBD 5, PSA 189.38, QED 0.24
Compound (SMILES): OCc1cnn(-c2nc(Nc3ncc4ccccc4n3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: JTJKCSSYQFNNON-WVSUBDOOSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from adenosine A2B receptor expressed in HEK cells
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 491.47, ALogP -0.2, HBA 14, HBD 5, PSA 189.38, QED 0.21
Compound (SMILES): O=C(O)c1ccnc(Nc2nc(-n3cc(CO)cn3)nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1
InChIKey: CUROGMTXGMQNAS-XKLVTHTNSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from adenosine A2B receptor expressed in HEK cells
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 484.43, ALogP -1.05, HBA 14, HBD 6, PSA 213.79, QED 0.18
Compound (SMILES): CCNC(=O)c1cnn(-c2nc(Nc3ccc(C)cc3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: LYQNYMHCYLJLJU-UVLLPENVSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from adenosine A2B receptor expressed in HEK cells
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 494.51, ALogP 0.43, HBA 12, HBD 5, PSA 172.47, QED 0.24
Compound (SMILES): CCNC(=O)c1cnn(-c2nc(Nc3ccc4ccccc4n3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: JHKPUCDPSAIDJZ-UFRIGAJXSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from adenosine A2B receptor expressed in HEK cells
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 531.53, ALogP 0.66, HBA 13, HBD 5, PSA 185.36, QED 0.2
Compound (SMILES): O=C([C@@H]1CCCCN1)N1CCN(c2nc(NCc3ccc(Cl)cc3Cl)c3cccnc3n2)CC1
InChIKey: GDQQUDANFRCFMF-FQEVSTJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 500.43, ALogP 3.73, HBA 7, HBD 2, PSA 86.28, QED 0.55
Compound (SMILES): CCN(CC)C(C)CCCNc1nccc(NCc2ccc(Cl)cc2Cl)n1.N
InChIKey: KFRLFSINCZBZEZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 410.39, ALogP 5.32, HBA 5, HBD 2, PSA 53.08, QED 0.49
Compound (SMILES): Nc1nc(=O)[nH]cc1F
InChIKey: XRECTZIEBJDKEO-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 129.09, ALogP -0.51, HBA 3, HBD 2, PSA 71.77, QED 0.5
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCCCC4)ccc32)cc1
InChIKey: QSLOOQBYTWFYSN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human histamine H3
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 394.56, ALogP 4.53, HBA 4, HBD 0, PSA 24.94, QED 0.64
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCOCC4)ccc32)cc1
InChIKey: HVNNDZMWORMJPO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 2.291 nM (pChEMBL 8.640000343322754)
Descriptors: MW 396.53, ALogP 3.37, HBA 5, HBD 0, PSA 34.17, QED 0.67
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCC(F)CC4)ccc32)cc1
InChIKey: AHOJZWPBIHIALS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at rat SERT
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 412.55, ALogP 4.48, HBA 4, HBD 0, PSA 24.94, QED 0.63
Compound (SMILES): CCN1CCN(c2nc(-c3ccncc3)nc3ccccc23)CC1
InChIKey: VKRCCXYLSZWAHX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 319.41, ALogP 2.83, HBA 5, HBD 0, PSA 45.15, QED 0.74
Compound (SMILES): CN(C)CCOc1nc(-c2ccccc2)nc2c1oc1ccccc12
InChIKey: SWFVWROOFHMFAB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 333.39, ALogP 3.98, HBA 5, HBD 0, PSA 51.39, QED 0.55
Compound (SMILES): CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O
InChIKey: PJVWKTKQMONHTI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 308.33, ALogP 3.61, HBA 4, HBD 1, PSA 67.51, QED 0.75
Compound (SMILES): CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O
InChIKey: VABCILAOYCMVPS-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.33, ALogP 3.52, HBA 6, HBD 1, PSA 110.65, QED 0.43
Compound (SMILES): CCC(c1ccccc1)c1c(O)c2ccccc2oc1=O
InChIKey: DQDAYGNAKTZFIW-UHFFFAOYSA-N
Target: Vitamin K epoxide reductase complex subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6TEK4
Assay: Inhibition of VKORC1 in rat liver microsomes in presence of 0.003 to 0.2 mM vitamin K
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 280.32, ALogP 4.04, HBA 3, HBD 1, PSA 50.44, QED 0.74
Compound (SMILES): O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O
InChIKey: DOBMPNYZJYQDGZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3'-processing of DNA by HIV-1 integrase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.3, ALogP 2.9, HBA 6, HBD 2, PSA 100.88, QED 0.55
Compound (SMILES): COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)N(C)C)[C@H]3c2ccccc2)cc1
InChIKey: DAPAQENNNINUPW-IDAMAFBJSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Binding affinity to full length recombinant eIF4A1 (unknown origin) assessed as induction ternary complex formation in presence of AGAGAG by measuring Kd for AGAGAG + ATP complex formation SPR assay (Rvb = 8 +/- 0.9 microM)
Measurement: Kd = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 505.57, ALogP 3.05, HBA 7, HBD 2, PSA 97.69, QED 0.53
Compound (SMILES): CC1(C)O[C@@H]2[C@@H](CO[C@@]3(CNC(=S)NCCc4ccc(S(N)(=O)=O)cc4)OC(C)(C)O[C@@H]23)O1
InChIKey: QLBNWGYCFZRBTF-VWXURSGXSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant CA5A after 15 mins by CO2 hydration stopped flow assay
Measurement: Ki = 39800 nM (pChEMBL 4.400000095367432)
Descriptors: MW 501.63, ALogP 0.74, HBA 8, HBD 3, PSA 130.37, QED 0.48
Compound (SMILES): CC1(C)O[C@@H]2[C@@H](CO[C@@]3(CNC(=S)Nc4ccc(S(N)(=O)=O)cc4)OC(C)(C)O[C@@H]23)O1
InChIKey: OKQRJNSDZLFCKE-CUYVQJCZSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant CA5A after 15 mins by CO2 hydration stopped flow assay
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 473.57, ALogP 1.02, HBA 8, HBD 3, PSA 130.37, QED 0.54
Compound (SMILES): CC1(C)O[C@@H]2[C@@H](CO[C@@]3(CNC(=S)Nc4cccc(S(N)(=O)=O)c4)OC(C)(C)O[C@@H]23)O1
InChIKey: FZBBHBCZJLNRCC-CUYVQJCZSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant CA5A after 15 mins by CO2 hydration stopped flow assay
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 473.57, ALogP 1.02, HBA 8, HBD 3, PSA 130.37, QED 0.54
Compound (SMILES): CC1(C)O[C@@H]2[C@@H](CO[C@@]3(CNC(=S)Nc4ccc(S(N)(=O)=O)cc4Cl)OC(C)(C)O[C@@H]23)O1
InChIKey: JRTAARITAXOAAO-CUYVQJCZSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant CA5A after 15 mins by CO2 hydration stopped flow assay
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 508.02, ALogP 1.67, HBA 8, HBD 3, PSA 130.37, QED 0.52
Compound (SMILES): CC1(C)O[C@@H]2[C@@H](CO[C@@]3(CNC(=S)Nc4ccc(S(N)(=O)=O)cc4F)OC(C)(C)O[C@@H]23)O1
InChIKey: CLNZVLYLUNHHJW-CUYVQJCZSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant CA5A after 15 mins by CO2 hydration stopped flow assay
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 491.56, ALogP 1.16, HBA 8, HBD 3, PSA 130.37, QED 0.53
Compound (SMILES): CC1(C)O[C@@H]2[C@@H](CO[C@@]3(CNC(=S)Nc4ccc(S(=O)(=O)NCc5ccc(S(N)(=O)=O)cc5)cc4F)OC(C)(C)O[C@@H]23)O1
InChIKey: LEWGDIPTXPUENR-CQAGSAPUSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant CA5A after 15 mins by CO2 hydration stopped flow assay
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 660.77, ALogP 1.64, HBA 10, HBD 4, PSA 176.54, QED 0.3
Compound (SMILES): CC1(C)O[C@@H]2[C@@H](CO[C@@]3(CNC(=S)Nc4ccc(S(=O)(=O)Nc5nnc(S(N)(=O)=O)s5)cc4F)OC(C)(C)O[C@@H]23)O1
InChIKey: BTMYCYUSKNWPJE-MBIULKOWSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant CA4 after 15 mins by CO2 hydration stopped flow assay
Measurement: Ki = 89300 nM (pChEMBL 4.050000190734863)
Descriptors: MW 654.75, ALogP 0.81, HBA 13, HBD 4, PSA 202.32, QED 0.31
Compound (SMILES): CN(C)C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CC[C@H](N)C(F)F)c1ccccc1
InChIKey: RZPQYTXPEIHPIJ-REWPJTCUSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP in KBV1 cells overexpressing Pgp
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 435.47, ALogP 4.61, HBA 2, HBD 1, PSA 49.57, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: FNKQAWOMLOQFHU-SMFNREODSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Affinity to nociceptin receptors on mouse forebrain membranes by [3H]NC-NH2 displacement.
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 1808.08
Compound (SMILES): C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C(C)(C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: LBZMGFMIRYMDNB-ZJXZEEHCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human recombinant kappa opioid receptor expressed in in CHO cells
Measurement: Ki = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 1922.24
Compound (SMILES): C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C(C)(C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: GVIRJSRJRJCCJE-HCYVKCTOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human recombinant kappa opioid receptor expressed in in CHO cells
Measurement: Ki = 4.365 nM (pChEMBL 8.359999656677246)
Descriptors: MW 1940.23
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: PULGYDLMFSFVBL-SMFNREODSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]-Nociceptin from human NOP receptor expressed in CHO-K1 cell membrane assessed as inhibition constant
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 1809.07
Compound (SMILES): N=C(Nc1ccc2nc(NCCc3ccccn3)sc2c1)c1cccs1
InChIKey: DRFCDCAVGGNYKO-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat neuronal NOS activity
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 379.51, ALogP 4.84, HBA 6, HBD 3, PSA 73.69, QED 0.33
Compound (SMILES): N=C(Nc1ccc2nc(NCCN3CCOCC3)sc2c1)c1cccs1
InChIKey: NURNOEJZWIKGEZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat neuronal NOS activity
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 387.53, ALogP 3.54, HBA 7, HBD 3, PSA 73.27, QED 0.45
Compound (SMILES): N=C(Nc1ccc2nc(NC3CCN(Cc4ccccc4)CC3)sc2c1)c1cccs1
InChIKey: MPTXKTCXRIUELW-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat neuronal NOS activity
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 447.63, ALogP 5.87, HBA 6, HBD 3, PSA 64.04, QED 0.26
Compound (SMILES): N=C(Nc1ccc2nc(NC3CCN(CCc4cnc[nH]4)CC3)sc2c1)c1cccs1
InChIKey: AJUMWQHTJSVBPG-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat neuronal NOS activity
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 451.63, ALogP 4.64, HBA 7, HBD 4, PSA 92.72, QED 0.24
Compound (SMILES): N=C(Nc1ccc2nc(NC3CCN(CCc4ccc(Br)cc4)CC3)sc2c1)c1cccs1
InChIKey: ACTRHEQNZRHTRP-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat neuronal NOS activity
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 540.56, ALogP 6.68, HBA 6, HBD 3, PSA 64.04, QED 0.18
Compound (SMILES): COc1cccc(CN2CCC(Nc3nc4ccc(NC(=N)c5cccs5)cc4s3)CC2)c1
InChIKey: ZRQNLFRRNDWEQD-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat neuronal NOS activity
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 477.66, ALogP 5.88, HBA 7, HBD 3, PSA 73.27, QED 0.23
Compound (SMILES): NS(=O)(=O)[O-].[Na+]
InChIKey: QDWYPRSFEZRKDK-UHFFFAOYSA-M
Target: Astrosclerin-3 (SINGLE PROTEIN), Astrosclera willeyana
UniProt: A6YCJ1
Assay: Inhibition of Astrosclera willeyana recombinant GST-tagged astrosclerin 3 expressed in Escherichia coli BL21-DE3-RIPL cells preincubated for 15 mins measured for 10 to 100 secs by stopped flow CO2 hydration assay
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 97.09, ALogP -1.25, HBA 2, HBD 2, PSA 80.39, QED 0.37
Compound (SMILES): CC(=O)Nc1cc(C(=O)O)cc(-n2c(C)ccc2-c2cc(Br)ccc2OCc2ccc(F)cc2F)c1
InChIKey: YWMJHCFRFHOSCO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 >= 18000 nM (pChEMBL 4.744999885559082)
Descriptors: MW 555.38, ALogP 6.73, HBA 4, HBD 2, PSA 80.56, QED 0.27
Compound (SMILES): CNc1c(Nc2cc(Cl)ccc2OCC(=O)N2CCN(Cc3ccc(F)cc3)C[C@H]2C)c(=O)c1=O
InChIKey: OWMGOMSSWLIZMB-OAHLLOKOSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P51675
Assay: Binding affinity at mouse CCR1
Measurement: IC50 = 615 nM (pChEMBL 6.210000038146973)
Descriptors: MW 500.96, ALogP 2.97, HBA 7, HBD 2, PSA 90.98, QED 0.46
Compound (SMILES): C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1Nc1c(N)c(=O)c1=O
InChIKey: SVZACGGDLRYGPX-CQSZACIVSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P51675
Assay: Binding affinity at mouse CCR1
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 486.93, ALogP 2.51, HBA 7, HBD 2, PSA 104.97, QED 0.49
Compound (SMILES): C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1Nc1c(NCCO)c(=O)c1=O
InChIKey: QFUOOSDIBULPDT-MRXNPFEDSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P51675
Assay: Binding affinity at mouse CCR1
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 530.98, ALogP 2.33, HBA 8, HBD 3, PSA 111.21, QED 0.34
Compound (SMILES): C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1Nc1c(NCCN)c(=O)c1=O
InChIKey: UJKOQKDKEVRFHE-MRXNPFEDSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P51675
Assay: Binding affinity at mouse CCR1
Measurement: IC50 = 968 nM (pChEMBL 6.010000228881836)
Descriptors: MW 530, ALogP 2.3, HBA 8, HBD 3, PSA 117, QED 0.34
Compound (SMILES): C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1Nc1c(NCCN2CCOCC2)c(=O)c1=O
InChIKey: PDPPVAWOMSYKMX-HXUWFJFHSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P51675
Assay: Binding affinity at mouse CCR1
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 600.09, ALogP 2.67, HBA 9, HBD 2, PSA 103.45, QED 0.32
Compound (SMILES): C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1Nc1c(NCCN2CCNCC2)c(=O)c1=O
InChIKey: NJIUIOIOXNZKIA-HXUWFJFHSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P51675
Assay: Binding affinity at mouse CCR1
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 599.11, ALogP 2.25, HBA 9, HBD 3, PSA 106.25, QED 0.29
Compound (SMILES): C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1Nc1c(NCc2cccnc2)c(=O)c1=O
InChIKey: CYGAJNKOYQUXNL-LJQANCHMSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P51675
Assay: Binding affinity at mouse CCR1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 578.04, ALogP 3.94, HBA 8, HBD 2, PSA 103.87, QED 0.27
Compound (SMILES): C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1NC(N)=O
InChIKey: XQYASZNUFDVMFH-CQSZACIVSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of human recombinant CCR1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 434.9, ALogP 3.08, HBA 4, HBD 2, PSA 87.9, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN(CC(=O)O)S(=O)(=O)c2ccc(Oc3ccccc3)cc2)cc1
InChIKey: XALJTPOAALNLJP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by stopped-flow CO2 hydrase assay
Measurement: Ki = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 547.61, ALogP 1.56, HBA 7, HBD 3, PSA 173.17, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN(CC(=O)O)S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: YTJNSUHDNZWJPI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by stopped-flow CO2 hydrase assay
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 531.61, ALogP 1.44, HBA 6, HBD 3, PSA 163.94, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: QSOYTCHABFMDFV-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 transfected in mouse melanoma cells
Measurement: IC50 = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 500.56, ALogP -0.8, HBA 8, HBD 4, PSA 185.2, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN(CC(=O)NO)S(=O)(=O)c2ccc(Oc3ccccc3)cc2)cc1
InChIKey: HFLSBITWFGZVGL-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 562.63, ALogP 0.98, HBA 8, HBD 4, PSA 185.2, QED 0.19
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN(CC(=O)NO)S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: LQNSDZTXHZUYKJ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 546.63, ALogP 0.86, HBA 7, HBD 4, PSA 175.97, QED 0.2
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN(CC(=O)NO)Cc2ccccc2)cc1
InChIKey: IIOCRGOBAHXAAI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by stopped-flow CO2 hydrase assay
Measurement: Ki = 2339 nM (pChEMBL 5.630000114440918)
Descriptors: MW 420.49, ALogP 0, HBA 6, HBD 4, PSA 141.83, QED 0.31
Compound (SMILES): O=C(O)c1cccc(C2=C(c3cc(Cl)ccc3OCc3ccc(F)cc3F)CCC2)n1
InChIKey: PFODPHDNBFSMOX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 441.86, ALogP 6.39, HBA 3, HBD 1, PSA 59.42, QED 0.48
Compound (SMILES): CCN(CC)C(=O)[C@]1(c2cccs2)C[C@@H]1CN.Cl
InChIKey: FLLURJXYRWMZSP-HTMVYDOJSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]5-HT uptake at NE transporter in Wistar rat synaptosomes
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 252.38, ALogP 1.83, HBA 3, HBD 1, PSA 46.33, QED 0.87
Compound (SMILES): CN(C)C1CC=C(c2c[nH]c3ccc(C#N)cc23)CC1
InChIKey: RSNYUBDIPFPZKJ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]Nisoxetine from human NET expressed in HEK293 cells
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 265.36, ALogP 3.54, HBA 2, HBD 1, PSA 42.82, QED 0.9