lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(C(=O)C(C)(C)C)CC3)cc2)c2ccccc2n1
InChIKey: OVSGONSKJHXDJO-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNFalpha production in human whole blood
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 532.64, ALogP 4.15, HBA 6, HBD 3, PSA 120.86, QED 0.31
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)C1CCNC1=O
InChIKey: MOFYSSKDMWISNA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antiproliferative activity against EGF-stimulated human KB cell line
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 429.88, ALogP 3.49, HBA 6, HBD 2, PSA 79.38, QED 0.62
Compound (SMILES): COc1ccc(-c2nc(-c3ccccc3)c3[nH]cnc3n2)cc1
InChIKey: COPIEKYOHOQDKK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 302.34, ALogP 3.7, HBA 4, HBD 1, PSA 63.69, QED 0.63
Compound (SMILES): c1ccc(-c2nc(-c3ccccc3)c3[nH]c(-c4ccccc4)nc3n2)cc1
InChIKey: UHWGSYGCZUMSMO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM 241385 from human adenosine A2a receptor expressed in HEK293 cells
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 348.41, ALogP 5.35, HBA 3, HBD 1, PSA 54.46, QED 0.48
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(C(=O)CC(C)(C)C)CC3)cc2)c2ccccc2n1
InChIKey: FQARNXJHFBTHOY-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNFalpha production in human whole blood
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 546.67, ALogP 4.54, HBA 6, HBD 3, PSA 120.86, QED 0.28
Compound (SMILES): CCOc1cc(/C=C/c2cc(OC)cc(OC)c2)ccc1O
InChIKey: QLVFTUVYNJDWKN-AATRIKPKSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Proapoptotic activity against MDR human HL60R cell line
Measurement: AC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 300.35, ALogP 3.98, HBA 4, HBD 1, PSA 47.92, QED 0.82
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C(C)C)[C@@H](C)C(N)=O
InChIKey: OJGQFAGYVWAAAD-ZDUSSCGKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antiproliferative activity against EGF-stimulated human KB cell line
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 445.93, ALogP 4.26, HBA 6, HBD 2, PSA 93.37, QED 0.54
Compound (SMILES): OC[C@H]1NC[C@@H](O)[C@@H](O)C1(F)F
InChIKey: QAAGRPJCHPCOIN-UOWFLXDJSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Prunus avium
UniProt: Q43014
Assay: Inhibition of almond beta glucosidase at pH 5
Measurement: Ki = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 183.15, ALogP -1.69, HBA 4, HBD 4, PSA 72.72, QED 0.39
Compound (SMILES): CNC(=O)[C@H]1CCCN1Cc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC
InChIKey: QMGNNNRCEMYKNG-GOSISDBHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antiproliferative activity against EGF-stimulated human KB cell line
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 443.91, ALogP 3.88, HBA 6, HBD 2, PSA 79.38, QED 0.6
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(CCN(C)C)[C@@H](C)C(N)=O
InChIKey: AYNCWLOKRFSIND-AWEZNQCLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antiproliferative activity against EGF-stimulated human KB cell line
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 474.97, ALogP 3.41, HBA 7, HBD 2, PSA 96.61, QED 0.46
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)[C@@H](CO)C(N)=O
InChIKey: PFMSFEQGLHGUNF-INIZCTEOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antiproliferative activity against EGF-stimulated human KB cell line
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 433.87, ALogP 2.45, HBA 7, HBD 3, PSA 113.6, QED 0.5
Compound (SMILES): CS(=O)(=O)N1CCC(C(=O)N(CCCN2CCC(NS(=O)(=O)c3ccc(F)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: ZROHYZUVGTZBOE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of membrane fusion between HIV1 JR-FL Env-expressing COS7 cells and MOLT4/CCR5
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 649.64, ALogP 3.97, HBA 6, HBD 1, PSA 107.1, QED 0.42
Compound (SMILES): CN(CCCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Cc1no[n+]([O-])c1C(N)=O
InChIKey: LGVRQYHRALDQEH-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Vasodilator activity assessed as ability to relax phenylephrine-induced contraction of Wistar rat aortic strips in presence of 1 uM ODQ
Measurement: EC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 418.54, ALogP 2.77, HBA 6, HBD 2, PSA 119.53, QED 0.67
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CCC[C@@H]1C(=O)N(C)C
InChIKey: ZZBAYSXOXCZQAE-LJQANCHMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antiproliferative activity against EGF-stimulated human KB cell line
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 457.94, ALogP 4.23, HBA 6, HBD 1, PSA 70.59, QED 0.6
Compound (SMILES): COCCN(Cc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC)[C@@H](C)C(N)=O
InChIKey: HUJDKQUEMHEAKI-ZDUSSCGKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antiproliferative activity against EGF-stimulated human KB cell line
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 461.93, ALogP 3.5, HBA 7, HBD 2, PSA 102.6, QED 0.48
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@@]3(C)C2CCC3[C@H](C)CCCC(C)(C)C)C[C@@H](O)C[C@@H]1O
InChIKey: NYBIEKRMEJEDBG-IPGRDMQTSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Induction of differentiation of human HL60 promyelocytes to monocytes
Measurement: ED50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 414.67, ALogP 6.98, HBA 2, HBD 2, PSA 40.46, QED 0.51
Compound (SMILES): O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: QJYNZEYHSMRWBK-QEMVGVRBSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of Cathepsin C (unknown origin)
Measurement: IC50 = 734.87 nM (pChEMBL 6.130000114440918)
Descriptors: MW 940.68, ALogP 1.69, HBA 26, HBD 15, PSA 444.18, QED 0.05
Compound (SMILES): CC(C)NC(=O)N(c1ccc(S(C)(=O)=O)cc1)C(C)c1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1
InChIKey: MIKQDQMGJFMIAZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Ability to block TNFalpha release through inhibition of PDE4 in LPS-stimulated human whole blood
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 607.8, ALogP 6.27, HBA 6, HBD 1, PSA 113.51, QED 0.25
Compound (SMILES): CCCc1nc2[nH]c(-c3ccccc3)nc(-c3ccccc3)c-2n1
InChIKey: LIJDFWULFIYULY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM 241385 from human adenosine A2a receptor expressed in HEK293 cells
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 314.39, ALogP 4.59, HBA 3, HBD 1, PSA 54.46, QED 0.6
Compound (SMILES): CC(C)(c1cc(-c2cccc(C(=O)Nc3c(Cl)cncc3Cl)c2)c2ncccc2c1)S(C)(=O)=O
InChIKey: WOGGATDLFJQWMW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Ability to block TNFalpha release through inhibition of PDE4 in LPS-stimulated human whole blood
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 514.43, ALogP 6.14, HBA 5, HBD 1, PSA 89.02, QED 0.35
Compound (SMILES): CC(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(C(N)=O)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: QZEGJCQISZVRDI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of membrane fusion between HIV1 JR-FL Env-expressing COS7 cells and MOLT4/CCR5
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 573.57, ALogP 5.03, HBA 4, HBD 1, PSA 86.95, QED 0.46
Compound (SMILES): CCN1CCC(C(=O)NC2CCN(Cc3cccc(Oc4ccccc4OC)c3)CC2)(c2ccccc2)CC1
InChIKey: OIZAFWVARZBXFK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Inhibition of I309-induced chemotaxis in L1.2 cells expressing CCR8
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 527.71, ALogP 5.62, HBA 5, HBD 1, PSA 54.04, QED 0.39
Compound (SMILES): CC(=O)N1CCC(C(=O)N(CCCN2CCC([S+]([O-])c3ccc(F)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: MIEWISRGDFUMGE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of membrane fusion between HIV1 JR-FL Env-expressing COS7 cells and MOLT4/CCR5
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 582.57, ALogP 5.39, HBA 4, HBD 0, PSA 66.92, QED 0.39
Compound (SMILES): CCN1CCC(C(=O)NC2CCN(Cc3cccc(Oc4ccccc4Cl)c3)CC2)(c2ccccc2)CC1
InChIKey: VACZJUIZGZSWET-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Inhibition of I309-induced chemotaxis in L1.2 cells expressing CCR8
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 532.13, ALogP 6.27, HBA 4, HBD 1, PSA 44.81, QED 0.37
Compound (SMILES): Cc1ccc(-c2nc(-c3ccc(C)cc3)c3[nH]cnc3n2)cc1
InChIKey: DEIRTPFLGXETKT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 300.37, ALogP 4.3, HBA 3, HBD 1, PSA 54.46, QED 0.6
Compound (SMILES): Clc1ccc(-c2nc(-c3ccccc3)c3[nH]cnc3n2)cc1
InChIKey: FPWZFVSRIINTRB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM 241385 from human adenosine A2a receptor expressed in HEK293 cells
Measurement: Ki = 315 nM (pChEMBL 6.5)
Descriptors: MW 306.76, ALogP 4.34, HBA 3, HBD 1, PSA 54.46, QED 0.6
Compound (SMILES): CC(=O)N1CCC(C(=O)N(CCCN2CCC(S(=O)(=O)c3ccc(F)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: BQOSWZIEUSNZDS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of membrane fusion between HIV1 JR-FL Env-expressing COS7 cells and MOLT4/CCR5
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 598.57, ALogP 5.05, HBA 5, HBD 0, PSA 78, QED 0.4
Compound (SMILES): c1ccc(-c2nc(-c3ccccc3)c3[nH]cnc3n2)cc1
InChIKey: WNVFFQZYOFELQA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM 241385 from human adenosine A2a receptor expressed in HEK293 cells
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 272.31, ALogP 3.69, HBA 3, HBD 1, PSA 54.46, QED 0.61
Compound (SMILES): Oc1ccc(/C=C/C=C/C=C/c2ccc(O)cc2)cc1
InChIKey: FXGYAFMJWIVHGO-CRQXNEITSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]2-(4'-dimethylaminophenyl)-6-iodoimidazo[1,2-a]pyridine from beta amyloid peptide in brain tissue at 50 uL
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 264.32, ALogP 4.38, HBA 2, HBD 2, PSA 40.46, QED 0.8
Compound (SMILES): Cc1ccc(-c2nc(-c3ccccc3)c3[nH]cnc3n2)cc1
InChIKey: OPFZHJCGZXEIRY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM 241385 from human adenosine A2a receptor expressed in HEK293 cells
Measurement: Ki = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 286.34, ALogP 4, HBA 3, HBD 1, PSA 54.46, QED 0.61
Compound (SMILES): CC(=O)N1CCC(C(=O)N(CCCN2CCC(Nc3ccc(F)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: AQKXSWOKSKKJQI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of membrane fusion between HIV1 JR-FL Env-expressing COS7 cells and MOLT4/CCR5
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 549.52, ALogP 5.69, HBA 4, HBD 1, PSA 55.89, QED 0.46
Compound (SMILES): O=[N+]([O-])c1ccc(/C=C/C=C/C=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: OYPMHQIMQGZDHK-CRQXNEITSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]2-(4'-dimethylaminophenyl)-6-iodoimidazo[1,2-a]pyridine from beta amyloid peptide in brain tissue at 50 uL
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 322.32, ALogP 4.79, HBA 4, HBD 0, PSA 86.28, QED 0.43
Compound (SMILES): Nc1ccc(/C=C/C=C/C=C/c2ccc(N)cc2)cc1
InChIKey: IZOOKGZEMKOBQA-CRQXNEITSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]2-(4'-dimethylaminophenyl)-6-iodoimidazo[1,2-a]pyridine from beta amyloid peptide in brain tissue at 50 uL
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 262.36, ALogP 4.13, HBA 2, HBD 2, PSA 52.04, QED 0.64
Compound (SMILES): CNc1ccc(/C=C/C=C/C=C/c2ccc(NC)cc2)cc1
InChIKey: SWZSFUMMCHKHMM-OKWWDJPNSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]2-(4'-dimethylaminophenyl)-6-iodoimidazo[1,2-a]pyridine from beta amyloid peptide in brain tissue at 50 uL
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 290.41, ALogP 5.05, HBA 2, HBD 2, PSA 24.06, QED 0.73
Compound (SMILES): CN(C)C(=O)c1ccc(CC2CCN(CCCN(C(=O)C3CCN(S(C)(=O)=O)CC3)c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIKey: SEVIDRCPHNOAJR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of membrane fusion between HIV1 JR-FL Env-expressing COS7 cells and MOLT4/CCR5
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 637.67, ALogP 5.04, HBA 5, HBD 0, PSA 81.24, QED 0.36
Compound (SMILES): COc1cc(CCCOc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)cc(OC)c1O
InChIKey: QZEKGLHOUATLIJ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Vasodilator activity assessed as ability to relax phenylephrine-induced contraction of Wistar rat aortic strips in presence of 1 uM ODQ
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 436.44, ALogP 1.88, HBA 9, HBD 1, PSA 135.03, QED 0.39
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CCC[C@H]1CC(N)=O
InChIKey: CFQAZHZKWMMXOV-AWEZNQCLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antiproliferative activity against EGF-stimulated human KB cell line
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 443.91, ALogP 4.01, HBA 6, HBD 2, PSA 93.37, QED 0.57
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CCN(C)CC1C(N)=O
InChIKey: WKIVNYVECBOILW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antiproliferative activity against EGF-stimulated human KB cell line
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 458.93, ALogP 2.78, HBA 7, HBD 2, PSA 96.61, QED 0.59
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C
InChIKey: QUUKVNWZLKQWBG-DHJGLREUSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 606.79, ALogP 2.91, HBA 7, HBD 3, PSA 150.98, QED 0.29
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)c2nnc(-c3ccccc3)o2)cc1
InChIKey: WPHBFMWAIDEFLD-HRNNMHKYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: Ki = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 668.82, ALogP 3.16, HBA 9, HBD 4, PSA 189.46, QED 0.18
Compound (SMILES): CC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C
InChIKey: FAFPDPUKDHZLFG-DOIMZLEPSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 489.64, ALogP 1.21, HBA 7, HBD 3, PSA 147.74, QED 0.35
Compound (SMILES): Cc1cc(C)c(-n2nnnc2SCC(=O)Nc2ccc(S(N)(=O)=O)cc2Cl)c(C)c1
InChIKey: UBXXFDJETHMQAG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by SPA assay
Measurement: IC50 = 10.37 nM (pChEMBL 7.980000019073486)
Descriptors: MW 466.98, ALogP 2.62, HBA 8, HBD 2, PSA 132.86, QED 0.53
Compound (SMILES): COC[C@H](NC(=O)[C@H](CC(=O)NCC(C)(C)C)NS(=O)(=O)c1ccc(C)cc1)C(=O)N[C@@H](CC(C)C)C(=O)c1nnc(-c2ccccc2)o1
InChIKey: XXZWCFAKBKPJDX-QKDODKLFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: Ki = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 698.84, ALogP 2.79, HBA 10, HBD 4, PSA 198.69, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H]1C(=O)N1[C@H](C(=O)OCc2ccccc2)[C@H]1C(=O)OCc1ccccc1
InChIKey: XFYWHOCFLQPKMK-PUHABZHSSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin-L using Z-Phe-Arg-AMC as substrate by fluorometric assay
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 621.73, ALogP 3.98, HBA 8, HBD 1, PSA 131.32, QED 0.23
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(C4=NCCS4)CC3)cc2)c2ccccc2n1
InChIKey: XNQVZVNWVMQCPC-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNFalpha production in human whole blood
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 533.65, ALogP 3.68, HBA 8, HBD 3, PSA 116.15, QED 0.31
Compound (SMILES): CCCCN(C)[C@H](C)[C@@H](c1ccc2cc(OCC(C)(C)C(=O)O)ccc2c1)n1ccnc1
InChIKey: JHXQEUXIBMCBIF-DVECYGJZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 437.58, ALogP 5.24, HBA 5, HBD 1, PSA 67.59, QED 0.44
Compound (SMILES): C[C@H]([C@@H](c1ccc2cc(OCC(C)(C)C(=O)O)ccc2c1)n1ccnc1)N1CCOCC1
InChIKey: ATTJXWVUQQZVGI-JPYJTQIMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 437.54, ALogP 3.84, HBA 6, HBD 1, PSA 76.82, QED 0.58
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(C(=O)CC(C)C)CC3)cc2)c2ccccc2n1
InChIKey: NHMWZOLCOOIQJX-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNFalpha production in human whole blood
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 532.64, ALogP 4.15, HBA 6, HBD 3, PSA 120.86, QED 0.28
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(S(C)(=O)=O)CC3)cc2)c2ccccc2n1
InChIKey: DJBJEUJDVZJUDS-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNFalpha production in human whole blood
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 526.62, ALogP 2.54, HBA 7, HBD 3, PSA 137.93, QED 0.3
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(C(=O)N(C)C)CC3)cc2)c2ccccc2n1
InChIKey: ZTSCXJSYCOZWKZ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNFalpha production in human whole blood
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 519.6, ALogP 3.26, HBA 6, HBD 3, PSA 124.1, QED 0.33
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CC[C@H](C(N)=O)C1
InChIKey: LJQYPRWRCBYQIO-LBPRGKRZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antiproliferative activity against EGF-stimulated human KB cell line
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 429.88, ALogP 3.48, HBA 6, HBD 2, PSA 93.37, QED 0.62
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NN2CC3CCCC3C2)cc1
InChIKey: BOVGTQGAOIONJV-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 323.42, ALogP 1.63, HBA 4, HBD 2, PSA 78.51, QED 0.89
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](c1ccc(OC)cc1)[C@H](CN1C(=O)N(C)C(C)(C)C1=O)C(=O)NO)C(C)(C)C
InChIKey: MWYSQPGMUZLIHV-RCCFBDPRSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity to recombinant MMP3
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 519.6, ALogP 0.85, HBA 7, HBD 4, PSA 157.38, QED 0.21
Compound (SMILES): COc1ccc([C@@H](C(=O)N2CCCCC2)[C@H](CN2C(=O)N(C)C(C)(C)C2=O)C(=O)NO)cc1
InChIKey: MHYRZRJQEBSULL-ZWKOTPCHSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity to recombinant MMP3
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 460.53, ALogP 1.59, HBA 6, HBD 2, PSA 119.49, QED 0.36
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cn1
InChIKey: DSEQCUGXKCOSSU-MOPGFXCFSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of tPA
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 456.55, ALogP 0.76, HBA 6, HBD 5, PSA 161.5, QED 0.2
Compound (SMILES): CC[C@H]([C@@H](c1ccc2cc(OCC(C)(C)C(=O)O)ccc2c1)n1ccnc1)N(C)C
InChIKey: ZCIYBFFBVPVYLH-FGZHOGPDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 409.53, ALogP 4.46, HBA 5, HBD 1, PSA 67.59, QED 0.57
Compound (SMILES): C=CCn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
InChIKey: OHEWOPKEAKDVRX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Vasorelaxation of noradrenaline-stimulated Wistar rat vas deferens contraction
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 310.78, ALogP 3.83, HBA 3, HBD 0, PSA 34.89, QED 0.69
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)s1
InChIKey: BUGKCANFLDYYKD-SJORKVTESA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 461.59, ALogP 1.43, HBA 6, HBD 5, PSA 148.61, QED 0.2
Compound (SMILES): N=C(N)c1coc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)c1
InChIKey: CROZVKXDALXCPS-MSOLQXFVSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of tPA
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 445.52, ALogP 0.96, HBA 6, HBD 5, PSA 161.75, QED 0.2
Compound (SMILES): CC(C)CN(Cc1cccc(C#N)c1)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: KPESCGPEZLRTMM-WLHGVMLRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 271.41, ALogP 2.77, HBA 3, HBD 1, PSA 39.06, QED 0.89
Compound (SMILES): CCN(CC)[C@H](C)[C@@H](c1ccc2cc(OCC3(C(=O)O)CCCC3)ccc2c1)n1ccnc1
InChIKey: OWYKGJWNYSCISK-NLFFAJNJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 449.6, ALogP 5.38, HBA 5, HBD 1, PSA 67.59, QED 0.45
Compound (SMILES): CN(C)C[C@@H](c1ccc2cc(OCC(C)(C)C(=O)O)ccc2c1)n1ccnc1
InChIKey: VINGQXPBSLYVAK-FQEVSTJZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 381.48, ALogP 3.68, HBA 5, HBD 1, PSA 67.59, QED 0.64
Compound (SMILES): CC(C)(C)c1ccc(C(=O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: YCADFOXVGUGHRV-UHFFFAOYSA-N
Target: Cytochrome P450 2J2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51589
Assay: Inhibition of human recombinant CYP2J2 expressed in baculovirus-infected Sf9 insect cells
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 469.67, ALogP 6.6, HBA 3, HBD 1, PSA 40.54, QED 0.38
Compound (SMILES): CN(C)C(C)(C)[C@@H](c1ccc2cc(OCC(C)(C)C(=O)O)ccc2c1)n1ccnc1
InChIKey: ZJCPXNRESMOODE-OAQYLSRUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 409.53, ALogP 4.46, HBA 5, HBD 1, PSA 67.59, QED 0.6
Compound (SMILES): Cc1cc(CNC(=O)[C@@H]2C=CCN2C(=O)C(CC2CCCCC2)NCC(=O)O)sc1C(=N)N
InChIKey: GJKMIUMNDMWVGF-ZVAWYAOSSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of tPA
Measurement: IC50 = 687 nM (pChEMBL 6.159999847412109)
Descriptors: MW 475.62, ALogP 1.74, HBA 6, HBD 5, PSA 148.61, QED 0.2
Compound (SMILES): CCCc1ccc(C(=O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: PBIBEWTURATALQ-UHFFFAOYSA-N
Target: Cytochrome P450 2J2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51589
Assay: Inhibition of human recombinant CYP2J2 expressed in baculovirus-infected Sf9 insect cells
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 455.64, ALogP 6.25, HBA 3, HBD 1, PSA 40.54, QED 0.37
Compound (SMILES): Cc1ccccc1CN(CC(C)C)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: WXXAHIZLARZXBW-WLHGVMLRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 260.43, ALogP 3.21, HBA 2, HBD 1, PSA 15.27, QED 0.87
Compound (SMILES): Cc1cccc(CN(CC(C)C)C2CCNCC2)c1.O=C(O)/C=C/C(=O)O
InChIKey: PUKYDIKEMQFSPQ-WLHGVMLRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 260.43, ALogP 3.21, HBA 2, HBD 1, PSA 15.27, QED 0.87
Compound (SMILES): COCC[C@@H](C(N)=O)N(C)Cc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC
InChIKey: KBHNVEWVXSQNJH-SFHVURJKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antiproliferative activity against EGF-stimulated human KB cell line
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 461.93, ALogP 3.5, HBA 7, HBD 2, PSA 102.6, QED 0.48
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)[C@@H](CN(C)C)C(N)=O
InChIKey: JHUDBCRALFDNOD-SFHVURJKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antiproliferative activity against EGF-stimulated human KB cell line
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 460.94, ALogP 3.02, HBA 7, HBD 2, PSA 96.61, QED 0.51
Compound (SMILES): CCC(CC)N(Cc1ccccc1C(F)(F)F)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: IWWHZPZRJFBBJV-WLHGVMLRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 328.42, ALogP 4.45, HBA 2, HBD 1, PSA 15.27, QED 0.83
Compound (SMILES): FC(F)(F)c1ccccc1CN(C1CCCC1)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: TYAWVYXKOKCMIW-WLHGVMLRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 326.41, ALogP 4.2, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)C1(C(N)=O)CCN(C)CC1
InChIKey: XRUQVQJWTQESAB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antiproliferative activity against EGF-stimulated human KB cell line
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 486.98, ALogP 3.56, HBA 7, HBD 2, PSA 96.61, QED 0.53
Compound (SMILES): CCC(CC)CN(Cc1ccccc1C(F)(F)F)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: IUAVOMFUIPYCBG-WLHGVMLRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 342.45, ALogP 4.7, HBA 2, HBD 1, PSA 15.27, QED 0.77
Compound (SMILES): CC(C)CN(Cc1cccc(F)c1)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: SDXZUZKWTPTGAT-WLHGVMLRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35 from DAT
Measurement: Ki = 86.5 nM (pChEMBL 7.059999942779541)
Descriptors: MW 264.39, ALogP 3.04, HBA 2, HBD 1, PSA 15.27, QED 0.88
Compound (SMILES): CCOC(=O)[C@@H]1[C@@H](C(=O)OCC)N1C(=O)[C@@H]1CN1C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C
InChIKey: GDDILBOGRZKZQV-XQDVGKBWSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain in presence of 31.6 uM substrate Cbz-Phe-Arg-AMC
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 469.54, ALogP 0.84, HBA 8, HBD 1, PSA 131.09, QED 0.3
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)C1(C(N)=O)CCN(C(C)C)CC1
InChIKey: DFMFCXGQTUDQBA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antiproliferative activity against EGF-stimulated human KB cell line
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 515.03, ALogP 4.33, HBA 7, HBD 2, PSA 96.61, QED 0.46
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)C1(C(N)=O)CN(C)C1
InChIKey: SGSZBDPHZWMJPU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antiproliferative activity against EGF-stimulated human KB cell line
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 458.93, ALogP 2.78, HBA 7, HBD 2, PSA 96.61, QED 0.56
Compound (SMILES): CC(C)CN(Cc1ccc(F)cc1)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: PKVYOVHKHCWTDE-WLHGVMLRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 264.39, ALogP 3.04, HBA 2, HBD 1, PSA 15.27, QED 0.88
Compound (SMILES): c1ccc2c(Nc3nc(CN(CC4CCCCC4)CC4CCCCC4)cs3)cccc2c1
InChIKey: UWOWEDOVRFXUHU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]MDC from CCR4 expressed in human CEM cell line
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 447.69, ALogP 8, HBA 4, HBD 1, PSA 28.16, QED 0.38
Compound (SMILES): C=CCc1ccc(C(=O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: SJXXIFKOMSEXRL-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of human recombinant CYP2B6
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 453.63, ALogP 6.03, HBA 3, HBD 1, PSA 40.54, QED 0.3
Compound (SMILES): CC(C)CN(Cc1ccc(C#N)cc1)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: ZTKREAOJYPYCOX-WLHGVMLRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 271.41, ALogP 2.77, HBA 3, HBD 1, PSA 39.06, QED 0.89
Compound (SMILES): Cc1ccc(CN(CC(C)C)C2CCNCC2)c(C)c1.O=C(O)/C=C/C(=O)O
InChIKey: UZGZHONLKDCUMO-WLHGVMLRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 274.45, ALogP 3.51, HBA 2, HBD 1, PSA 15.27, QED 0.88
Compound (SMILES): Cc1ccc(CN(CC(C)C)C2CCNCC2)cc1
InChIKey: GBWQTSFXTHVNTA-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 260.43, ALogP 3.21, HBA 2, HBD 1, PSA 15.27, QED 0.87
Compound (SMILES): CC(C)CN(Cc1ccccc1F)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: RYUCCDFXIDUVPN-WLHGVMLRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35 from DAT
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 264.39, ALogP 3.04, HBA 2, HBD 1, PSA 15.27, QED 0.88
Compound (SMILES): CC(C)CN(Cc1c(F)cccc1C(F)(F)F)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: BPGTUWPLEUDMHZ-WLHGVMLRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 332.38, ALogP 4.05, HBA 2, HBD 1, PSA 15.27, QED 0.82
Compound (SMILES): COc1ccc(F)cc1CN(CC(C)C)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: CIIUAPSLDQFRMB-WLHGVMLRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 42.1 nM (pChEMBL 7.380000114440918)
Descriptors: MW 294.41, ALogP 3.04, HBA 3, HBD 1, PSA 24.5, QED 0.87
Compound (SMILES): CC(C)CN(Cc1ccc(Cl)cc1Cl)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: FXACQNXCWARQOA-WLHGVMLRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 315.29, ALogP 4.2, HBA 2, HBD 1, PSA 15.27, QED 0.88
Compound (SMILES): CC(C)CN(Cc1cccc(C(F)(F)F)c1Cl)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: XOXGVFCUPFEFPL-WLHGVMLRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 348.84, ALogP 4.57, HBA 2, HBD 1, PSA 15.27, QED 0.84
Compound (SMILES): CC(C)CN(Cc1ccc(F)cc1C(F)(F)F)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: SECNEKAFHNWBBW-WLHGVMLRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 332.38, ALogP 4.05, HBA 2, HBD 1, PSA 15.27, QED 0.82
Compound (SMILES): COCCCN(Cc1ccc(F)cc1C(F)(F)F)C1CCNCC1.O=C(O)C(O)C(O)C(=O)O
InChIKey: LSDAXRLUBRBZQK-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 348.38, ALogP 3.44, HBA 3, HBD 1, PSA 24.5, QED 0.6
Compound (SMILES): CC(C)CN(Cc1cc(Cl)ccc1Cl)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: ODVLOSXWFXUKAY-WLHGVMLRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 315.29, ALogP 4.2, HBA 2, HBD 1, PSA 15.27, QED 0.88
Compound (SMILES): CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N1[C@H](C(=O)OCc2ccccc2)[C@H]1C(=O)OCc1ccccc1
InChIKey: XFYWHOCFLQPKMK-UNFRKHOWSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin-L using Z-Phe-Arg-AMC as substrate by fluorometric assay
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 621.73, ALogP 3.98, HBA 8, HBD 1, PSA 131.32, QED 0.23
Compound (SMILES): CCOCCN(Cc1ccc(F)cc1C(F)(F)F)C1CCNCC1.O=C(O)C(O)C(O)C(=O)O
InChIKey: UTKRCKRKACMWMX-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 348.38, ALogP 3.44, HBA 3, HBD 1, PSA 24.5, QED 0.6
Compound (SMILES): CC(C)OCCN(Cc1ccc(F)cc1C(F)(F)F)C1CCNCC1.O=C(O)C(O)C(O)C(=O)O
InChIKey: DHYMNQOPOAQKFE-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 362.41, ALogP 3.82, HBA 3, HBD 1, PSA 24.5, QED 0.75
Compound (SMILES): N#CCCN(Cc1ccc(F)cc1C(F)(F)F)C1CCNCC1.O=C(O)C(O)C(O)C(=O)O
InChIKey: BBGHTDMYOQEIGR-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 329.34, ALogP 3.31, HBA 3, HBD 1, PSA 39.06, QED 0.84
Compound (SMILES): N#CCCCN(Cc1ccc(F)cc1C(F)(F)F)C1CCNCC1.O=C(O)C(O)C(O)C(=O)O
InChIKey: PQGGSLAVULAHLP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 343.37, ALogP 3.7, HBA 3, HBD 1, PSA 39.06, QED 0.63
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(C(=O)N3CCN(c4ccccn4)CC3)cn2)c(F)c1
InChIKey: SRBCVKNPIVACLD-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human BK1 receptor E273 mutant
Measurement: Ki = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 543.57, ALogP 4.78, HBA 7, HBD 1, PSA 87.66, QED 0.34
Compound (SMILES): CC(C)(C#N)CN(Cc1ccc(F)cc1C(F)(F)F)C1CCNCC1.O=C(O)C(O)C(O)C(=O)O
InChIKey: SAEFVYOQTPRNBW-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 357.4, ALogP 3.95, HBA 3, HBD 1, PSA 39.06, QED 0.81
Compound (SMILES): N=C(N)c1csc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)n1
InChIKey: OVQWFZKRHDTPOD-ZBFHGGJFSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of tPA
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 462.58, ALogP 0.82, HBA 7, HBD 5, PSA 161.5, QED 0.2
Compound (SMILES): COCCN(Cc1ccccc1C(F)(F)F)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: FULUQLAFMOKDPE-WLHGVMLRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 316.37, ALogP 2.91, HBA 3, HBD 1, PSA 24.5, QED 0.87
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C
InChIKey: VLWQQDRDMRSEQA-HODDLTAFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 637.8, ALogP 1.67, HBA 8, HBD 5, PSA 202.86, QED 0.16
Compound (SMILES): Cc1csc(Nc2cccc3ccccc23)n1
InChIKey: QNKLFDFMOINNIW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]MDC from CCR4 expressed in human CEM cell line
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 240.33, ALogP 4.35, HBA 3, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): CC(C)C[C@@H](/C=C/S(C)(=O)=O)NC(=O)CNC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1
InChIKey: GTOWQFVMJPDUBT-PPXNOBOXSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 567.71, ALogP 2.61, HBA 8, HBD 3, PSA 156.97, QED 0.29
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3n[nH]c(-c4ccccc4)c3O)nc2c1
InChIKey: CKSIVONWCYACAP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of activated factor X (unknown origin) using CH3O-CO-D-CHG-Gly-Arg-pNA-AcOH as substrate by fluorescence based assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 318.34, ALogP 2.61, HBA 4, HBD 5, PSA 127.46, QED 0.29
Compound (SMILES): CC(C)(C)CN(Cc1ccccc1C(F)(F)F)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: NCBUFRZNBFLCMW-WLHGVMLRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 328.42, ALogP 4.31, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): CC(C)C[C@@H](/C=C/S(C)(=O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1
InChIKey: LRSBIKVQDTUNIU-DSNMTOQLSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 581.73, ALogP 3, HBA 8, HBD 3, PSA 156.97, QED 0.28
Compound (SMILES): COc1ccc([C@@H](C(=O)N2CCCCC2)[C@H](CO)C(=O)NO)cc1
InChIKey: ZFXFRRPQPVEFAM-LSDHHAIUSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity to recombinant MMP3
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 336.39, ALogP 0.91, HBA 5, HBD 3, PSA 99.1, QED 0.53
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C)cc1
InChIKey: RSODQDWVGCCUGL-HSNUOWKJSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 601.79, ALogP 2.36, HBA 8, HBD 3, PSA 164.81, QED 0.27
Compound (SMILES): FC(F)(F)CCN(Cc1ccccc1C(F)(F)F)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: FVLVLFVHHIGOFZ-WLHGVMLRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 354.34, ALogP 4.21, HBA 2, HBD 1, PSA 15.27, QED 0.8
Compound (SMILES): COCCCN(Cc1ccccc1C(F)(F)F)C1CCNCC1.O=C(O)C(O)C(O)C(=O)O
InChIKey: BDXVEVIJMYWTJE-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 330.39, ALogP 3.3, HBA 3, HBD 1, PSA 24.5, QED 0.78
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)NC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C
InChIKey: LNRJXKOZMRTLHF-WOLIOPHDSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 679.88, ALogP 2.71, HBA 8, HBD 5, PSA 188.87, QED 0.15
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)NC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C
InChIKey: YIFPZVMURBGBNU-NHVLHDLVSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 693.91, ALogP 3.1, HBA 8, HBD 5, PSA 188.87, QED 0.16
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)C1(C(N)=O)CN(C(C)C)C1
InChIKey: VUWJAUDVPQZJHG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antiproliferative activity against EGF-stimulated human KB cell line
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 486.98, ALogP 3.55, HBA 7, HBD 2, PSA 96.61, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N1[C@@H](C(=O)OCc2ccccc2)[C@@H]1C(=O)OCc1ccccc1
InChIKey: XFYWHOCFLQPKMK-YVHASNINSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin-L using Z-Phe-Arg-AMC as substrate by fluorometric assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 621.73, ALogP 3.98, HBA 8, HBD 1, PSA 131.32, QED 0.23
Compound (SMILES): CNC(=O)[C@@H]1CCCCN1C(=O)[C@H](c1ccc(OC)cc1)[C@H](CO)C(=O)NO
InChIKey: COUUBDFXGTZTPW-HRCADAONSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Binding affinity to recombinant MMP13
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 393.44, ALogP 0.02, HBA 6, HBD 4, PSA 128.2, QED 0.38
Compound (SMILES): CC[C@H](C(=O)NO)[C@H](C(=O)N1CCCC[C@H]1C(=O)NC)c1ccc(OC)cc1
InChIKey: ZQORGANDVNQVJF-YESZJQIVSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity to recombinant MMP3
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 391.47, ALogP 1.44, HBA 5, HBD 3, PSA 107.97, QED 0.48
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(C(=O)N3CCN(c4ccncc4)CC3)cn2)c(F)c1
InChIKey: ZSZRHIVDXIDEAX-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human BK1 receptor E273 mutant
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 543.57, ALogP 4.78, HBA 7, HBD 1, PSA 87.66, QED 0.34
Compound (SMILES): Oc1nnc(Cc2ccccc2Cl)c2ccccc12
InChIKey: NXXMGRASOYMKFM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type AR expressed in human SC cells assessed as inhibition of 1 nM DHT-induced cell proliferation after 3 days by WST-8 assay
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 270.72, ALogP 3.58, HBA 3, HBD 1, PSA 46.01, QED 0.77
Compound (SMILES): CC(C)CN(Cc1ccccc1Cl)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: MFXWGMNUZKYAND-WLHGVMLRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 280.84, ALogP 3.55, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): CSc1ccccc1CN(CC(C)C)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: UEYARIMIGYJNDI-WLHGVMLRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 292.49, ALogP 3.62, HBA 3, HBD 1, PSA 15.27, QED 0.81
Compound (SMILES): CC[C@H](C(=O)NO)[C@H](C(=O)N1CCCC[C@H]1C(=O)NC)c1ccc(Cl)cc1
InChIKey: NRCQPJPKKZDRND-HRCADAONSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity to recombinant MMP3
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 395.89, ALogP 2.08, HBA 4, HBD 3, PSA 98.74, QED 0.51
Compound (SMILES): FC(F)(F)CN(Cc1ccccc1C(F)(F)F)C1CCNCC1.O=C(O)C(O)C(O)C(=O)O
InChIKey: ZTLCDNXGGSLCCK-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 340.31, ALogP 3.82, HBA 2, HBD 1, PSA 15.27, QED 0.84
Compound (SMILES): CC(C)CN(Cc1ccccc1)C1CCNCC1
InChIKey: LDELVNUHOAVIQP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 246.4, ALogP 2.9, HBA 2, HBD 1, PSA 15.27, QED 0.86