lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: HUEIIQRYVMJFKL-WMTXJRDZSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mins
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 573.74, ALogP 5.1, HBA 7, HBD 2, PSA 103.87, QED 0.45
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CNC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: XLRNYRPKEKOVGJ-IRFCIJBXSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mins
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 473.62, ALogP 3.46, HBA 6, HBD 3, PSA 86.36, QED 0.54
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: HUEIIQRYVMJFKL-WPFOTENUSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mins
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 573.74, ALogP 5.1, HBA 7, HBD 2, PSA 103.87, QED 0.45
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CNC[C@@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: XLRNYRPKEKOVGJ-QKNQBKEWSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mins
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 473.62, ALogP 3.46, HBA 6, HBD 3, PSA 86.36, QED 0.54
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CS(=O)(=O)C[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: IRBQOVMCXICGDZ-QKNQBKEWSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mins
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 522.67, ALogP 3.28, HBA 7, HBD 2, PSA 108.47, QED 0.54
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CCN(C(=O)C3CCCC3)C[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: VZAFNNYJNKDUHB-VXQMPNGUSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mins
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 583.77, ALogP 5.28, HBA 6, HBD 2, PSA 94.64, QED 0.41
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CCN(C(=O)C(C)C)C[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: IWKLYINHWTWPNC-JBRSBNLGSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mins
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 557.74, ALogP 4.74, HBA 6, HBD 2, PSA 94.64, QED 0.46
Compound (SMILES): COC(=O)N1CC[C@@H](NC(=O)Nc2nc(C)c(C(C)=O)s2)[C@H](CN2CCC[C@@H](Cc3ccc(F)cc3)C2)C1
InChIKey: DHQXUOIIIYPFBB-QZNHQXDQSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mins
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 545.68, ALogP 4.33, HBA 7, HBD 2, PSA 103.87, QED 0.5
Compound (SMILES): CCC(=O)N1CC[C@@H](NC(=O)Nc2nc(C)c(C(C)=O)s2)[C@H](CN2CCC[C@@H](Cc3ccc(F)cc3)C2)C1
InChIKey: VUHMEMLHQJXDJC-WMTXJRDZSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mins
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 543.71, ALogP 4.5, HBA 6, HBD 2, PSA 94.64, QED 0.48
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CCN(C(=O)C3CC3)C[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: RRVDFHOPPCFMQT-QQKQFIJSSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mins
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 555.72, ALogP 4.5, HBA 6, HBD 2, PSA 94.64, QED 0.47
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CCN(C(C)=O)C[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: VAPZFBXTIPERDF-WMTXJRDZSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mins
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 529.68, ALogP 4.11, HBA 6, HBD 2, PSA 94.64, QED 0.53
Compound (SMILES): COCC(=O)N1CC[C@@H](NC(=O)Nc2nc(C)c(C(C)=O)s2)[C@H](CN2CCC[C@@H](Cc3ccc(F)cc3)C2)C1
InChIKey: KAJGDDHQBLSIIE-WMTXJRDZSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mins
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 559.71, ALogP 3.73, HBA 7, HBD 2, PSA 103.87, QED 0.45
Compound (SMILES): CCNC(=O)N1CC[C@@H](NC(=O)Nc2nc(C)c(C(C)=O)s2)[C@H](CN2CCC[C@@H](Cc3ccc(F)cc3)C2)C1
InChIKey: WKMAJEHBPREIER-WMTXJRDZSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mins
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 558.72, ALogP 4.29, HBA 6, HBD 3, PSA 106.67, QED 0.42
Compound (SMILES): CNC(=O)N1CC[C@@H](NC(=O)Nc2nc(C)c(C(C)=O)s2)[C@H](CN2CCC[C@@H](Cc3ccc(F)cc3)C2)C1
InChIKey: TXFKRSLQBDPWHK-QZNHQXDQSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mins
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 544.7, ALogP 3.9, HBA 6, HBD 3, PSA 106.67, QED 0.46
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CCN(C(=O)CN(C)C)C[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: PXRJBYSXFOWDHK-JBRSBNLGSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mins
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 572.75, ALogP 3.65, HBA 7, HBD 2, PSA 97.88, QED 0.45
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CCN(CC#N)C[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: JIVLHFRCJCETBI-WPFOTENUSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mins
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 526.68, ALogP 4.08, HBA 7, HBD 2, PSA 101.36, QED 0.4
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CCN(Cc3ccco3)C[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: FRPOMOOESVDDAO-CLCZQPDDSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mins
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 567.73, ALogP 5.35, HBA 7, HBD 2, PSA 90.71, QED 0.34
Compound (SMILES): CC(=O)CN1CC[C@@H](NC(=O)Nc2nc(C)c(C(C)=O)s2)[C@H](CN2CCC[C@@H](Cc3ccc(F)cc3)C2)C1
InChIKey: KQPUQEUKQSELDJ-JBRSBNLGSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mins
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 543.71, ALogP 4.15, HBA 7, HBD 2, PSA 94.64, QED 0.46
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CCN(CCF)C[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: CCWUAAILIWKHIU-WPFOTENUSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mins
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 533.69, ALogP 4.53, HBA 6, HBD 2, PSA 77.57, QED 0.46
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CCN(CC(=O)N(C)C)C[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: UWCQUWYSAPGJBW-JBRSBNLGSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mins
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 572.75, ALogP 3.65, HBA 7, HBD 2, PSA 97.88, QED 0.45
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CCN(CC3CC3)C[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: GIMZSPHDTTYQLI-BFLUCZKCSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mins
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 541.74, ALogP 4.97, HBA 6, HBD 2, PSA 77.57, QED 0.44
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CCN(C3CCN(C(C)=O)CC3)C[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: SEGSTAYQKLCBCH-IWVFXYMLSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mins
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 612.82, ALogP 4.57, HBA 7, HBD 2, PSA 97.88, QED 0.42
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CCN(C3CCN(C)CC3)C[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: IATQFPFNGNYBPW-BXTSTYNKSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mins
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 584.81, ALogP 4.65, HBA 7, HBD 2, PSA 80.81, QED 0.44
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CCN(CCO)C[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: OCOUSFGWGHCEPX-WPFOTENUSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mins
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 531.7, ALogP 3.55, HBA 7, HBD 3, PSA 97.8, QED 0.43
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CCN(C)C[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: CRSGHEPGTAUWJO-QNWVGRARSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mins
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 501.67, ALogP 4.19, HBA 6, HBD 2, PSA 77.57, QED 0.56
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CN(C(=O)C3CCCC3)CC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: DVQYUNXWAFACOO-SCTDOJESSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mins
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 583.77, ALogP 5.28, HBA 6, HBD 2, PSA 94.64, QED 0.41
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CN(C(=O)C(C)C)CC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: WYEYLXCZEJWTGK-SONWIMMPSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mins
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 557.74, ALogP 4.74, HBA 6, HBD 2, PSA 94.64, QED 0.46
Compound (SMILES): COC(=O)N1CC[C@@H](CN2CCC[C@@H](Cc3ccc(F)cc3)C2)[C@H](NC(=O)Nc2nc(C)c(C(C)=O)s2)C1
InChIKey: LZPOCRZQAOZURJ-QNWVGRARSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mins
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 545.68, ALogP 4.33, HBA 7, HBD 2, PSA 103.87, QED 0.5
Compound (SMILES): CCC(=O)N1CC[C@@H](CN2CCC[C@@H](Cc3ccc(F)cc3)C2)[C@H](NC(=O)Nc2nc(C)c(C(C)=O)s2)C1
InChIKey: FCEGPTNQXBCGQY-WPFOTENUSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mins
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 543.71, ALogP 4.5, HBA 6, HBD 2, PSA 94.64, QED 0.48
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CN(C(=O)C3CC3)CC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: QYZCRHUUDLMPAO-UMXIMWEHSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mins
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 555.72, ALogP 4.5, HBA 6, HBD 2, PSA 94.64, QED 0.47
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CN(C(C)=O)CC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: ZFRLEPMXXGKKBN-WPFOTENUSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity to norepinephrine transporter
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 529.68, ALogP 4.11, HBA 6, HBD 2, PSA 94.64, QED 0.53
Compound (SMILES): COCC(=O)N1CC[C@@H](CN2CCC[C@@H](Cc3ccc(F)cc3)C2)[C@H](NC(=O)Nc2nc(C)c(C(C)=O)s2)C1
InChIKey: IWCDKJNLRKTQFJ-WPFOTENUSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mins
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 559.71, ALogP 3.73, HBA 7, HBD 2, PSA 103.87, QED 0.45
Compound (SMILES): CCNC(=O)N1CC[C@@H](CN2CCC[C@@H](Cc3ccc(F)cc3)C2)[C@H](NC(=O)Nc2nc(C)c(C(C)=O)s2)C1
InChIKey: PBDIBHOSSWBUEA-WPFOTENUSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mins
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 558.72, ALogP 4.29, HBA 6, HBD 3, PSA 106.67, QED 0.42
Compound (SMILES): CNC(=O)N1CC[C@@H](CN2CCC[C@@H](Cc3ccc(F)cc3)C2)[C@H](NC(=O)Nc2nc(C)c(C(C)=O)s2)C1
InChIKey: AYMZHWSWFBAEIT-QNWVGRARSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mins
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 544.7, ALogP 3.9, HBA 6, HBD 3, PSA 106.67, QED 0.46
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CN(C(=O)CN(C)C)CC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: NBEYIKPRTIBJBG-SONWIMMPSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mins
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 572.75, ALogP 3.65, HBA 7, HBD 2, PSA 97.88, QED 0.45
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CN(CC#N)CC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: XLKVTYHUNRLGJS-WPFOTENUSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mins
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 526.68, ALogP 4.08, HBA 7, HBD 2, PSA 101.36, QED 0.4
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CN(Cc3ccco3)CC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: XDFZDZYPEKUXKO-NLJOTIRTSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mins
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 567.73, ALogP 5.35, HBA 7, HBD 2, PSA 90.71, QED 0.34
Compound (SMILES): CSc1ccc(C(=O)c2[nH]c(=O)[nH]c2C)cc1
InChIKey: ZJKNESGOIKRXQY-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 248.31, ALogP 1.96, HBA 3, HBD 2, PSA 65.72, QED 0.64
Compound (SMILES): CC(=O)CN1CC[C@@H](CN2CCC[C@@H](Cc3ccc(F)cc3)C2)[C@H](NC(=O)Nc2nc(C)c(C(C)=O)s2)C1
InChIKey: UNLORHRTORLFAX-SONWIMMPSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mins
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 543.71, ALogP 4.15, HBA 7, HBD 2, PSA 94.64, QED 0.46
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CN(CCF)CC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: KPAYEHBENMIRQR-WPFOTENUSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mins
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 533.69, ALogP 4.53, HBA 6, HBD 2, PSA 77.57, QED 0.46
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CN(CC(=O)N(C)C)CC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: XKTJOAIQIBMZJU-SONWIMMPSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mins
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 572.75, ALogP 3.65, HBA 7, HBD 2, PSA 97.88, QED 0.45
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CN(CC3CC3)CC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: BGRYRZFRZVJJFE-KYPHJKQUSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mins
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 541.74, ALogP 4.97, HBA 6, HBD 2, PSA 77.57, QED 0.44
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CN(C3CCN(C(C)=O)CC3)CC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: GQPVTPBVODGSBT-QXTIUPHPSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mins
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 612.82, ALogP 4.57, HBA 7, HBD 2, PSA 97.88, QED 0.42
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CN(C3CCN(C)CC3)CC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: DUQPPLUAQADJCL-PNIUZAESSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mins
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 584.81, ALogP 4.65, HBA 7, HBD 2, PSA 80.81, QED 0.44
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CN(CCO)CC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: FQLXRHMQZQJNRK-WPFOTENUSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mins
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 531.7, ALogP 3.55, HBA 7, HBD 3, PSA 97.8, QED 0.43
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CN(C)CC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: HAOJBCWTKNVFJG-QNWVGRARSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mins
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 501.67, ALogP 4.19, HBA 6, HBD 2, PSA 77.57, QED 0.56
Compound (SMILES): CC(=O)c1cccc(NC(=O)N/C=C/CN2CCC[C@@H](Cc3ccc(F)cc3)C2)c1
InChIKey: DHVVNENKLSLVOC-JEFHHPKPSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mins
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 409.51, ALogP 4.62, HBA 3, HBD 2, PSA 61.44, QED 0.66
Compound (SMILES): Nc1ccc(N)cc1
InChIKey: CBCKQZAAMUWICA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 108.14, ALogP 0.85, HBA 2, HBD 2, PSA 52.04, QED 0.48
Compound (SMILES): COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)/C=C/c1ccc(O)cc1
InChIKey: ORXQGKIUCDPEAJ-YRNVUSSQSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli MV1190 cells preincubated for 10 mins followed by addition of arachidonic acid as substrate measured after 10 mins by RP-HPLC method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 354.4, ALogP 4.22, HBA 5, HBD 3, PSA 86.99, QED 0.41
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1
InChIKey: LFOGEPKUSWRLCL-JOCHJYFZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 504.61, ALogP 3.74, HBA 6, HBD 2, PSA 122.24, QED 0.59
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@H](C(=O)O)C3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1
InChIKey: LFOGEPKUSWRLCL-QFIPXVFZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 504.61, ALogP 3.74, HBA 6, HBD 2, PSA 122.24, QED 0.59
Compound (SMILES): COCCOC(=O)N1CCC(C(C(=O)O)N(Cc2cccnc2)S(=O)(=O)c2ccc(-c3ccc(OC)cc3)cc2)CC1
InChIKey: APXZBXMVEOBZDS-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 597.69, ALogP 3.9, HBA 8, HBD 1, PSA 135.57, QED 0.31
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CCN(C(=O)C3CCOCC3)C[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: GXEUOMNYYYTCOF-VXQMPNGUSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mins
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 599.77, ALogP 4.51, HBA 7, HBD 2, PSA 103.87, QED 0.43
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CN(C(=O)C3CCOCC3)CC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: ABTYEFIQKNTICU-SCTDOJESSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mins
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 599.77, ALogP 4.51, HBA 7, HBD 2, PSA 103.87, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCN(C(=O)CNOC(=O)C(C)(C)C)CC2C(=O)NO)cc1
InChIKey: MODHAVAUWHEELR-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 486.55, ALogP -0.11, HBA 9, HBD 3, PSA 154.58, QED 0.35
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCN(C(=O)CN)CC2C(=O)NO)cc1
InChIKey: IVDMXEGLZLKBRS-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 386.43, ALogP -1.25, HBA 7, HBD 3, PSA 142.27, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCNCC2C(=O)NO)cc1
InChIKey: LFIBBNGLBKGWGV-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 5.129 nM (pChEMBL 8.289999961853027)
Descriptors: MW 329.38, ALogP -0.45, HBA 6, HBD 3, PSA 107.97, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)C(O)C(C)C)CC2C(=O)NO)cc1
InChIKey: CAPSVCHNNRHIDK-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 415.47, ALogP -0.58, HBA 7, HBD 3, PSA 136.48, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)c3nnsc3C)CC2C(=O)NO)cc1
InChIKey: DDVSTKQJONYTTE-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 441.49, ALogP -0.12, HBA 9, HBD 2, PSA 142.03, QED 0.48
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3cccc(F)c3)cc2)C(=O)NC(=O)NC1=O
InChIKey: LHXZQNIPVKWAQS-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 402.38, ALogP 2.53, HBA 6, HBD 2, PSA 102.96, QED 0.52
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccccc3F)cc2)C(=O)NC(=O)NC1=O
InChIKey: KNEXKJXFTWTRQB-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 402.38, ALogP 2.53, HBA 6, HBD 2, PSA 102.96, QED 0.52
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(Cl)cc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: ZTBBWIUGXAACLX-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 418.83, ALogP 3.04, HBA 6, HBD 2, PSA 102.96, QED 0.5
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3cccc(Cl)c3)cc2)C(=O)NC(=O)NC1=O
InChIKey: QFTOVLPHYNPHCP-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 418.83, ALogP 3.04, HBA 6, HBD 2, PSA 102.96, QED 0.5
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccccc3Cl)cc2)C(=O)NC(=O)NC1=O
InChIKey: DJWRDXQAJNPSNU-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 418.83, ALogP 3.04, HBA 6, HBD 2, PSA 102.96, QED 0.5
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(C)cc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: KHJPMGOSPGHZJP-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 398.42, ALogP 2.7, HBA 6, HBD 2, PSA 102.96, QED 0.52
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3cccc(C)c3)cc2)C(=O)NC(=O)NC1=O
InChIKey: GKBMXAGIBGGTHX-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 398.42, ALogP 2.7, HBA 6, HBD 2, PSA 102.96, QED 0.52
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccccc3C)cc2)C(=O)NC(=O)NC1=O
InChIKey: XSTJNJFEEIMLBJ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 398.42, ALogP 2.7, HBA 6, HBD 2, PSA 102.96, QED 0.52
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(Br)cc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: RFQHKNUEBCERKP-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 463.28, ALogP 3.15, HBA 6, HBD 2, PSA 102.96, QED 0.46
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: UTJVVBHKHKDVLB-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 452.39, ALogP 3.41, HBA 6, HBD 2, PSA 102.96, QED 0.47
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(C(C)(C)C)cc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: UJALFRAYPBNYQJ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 440.5, ALogP 3.69, HBA 6, HBD 2, PSA 102.96, QED 0.48
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(-c4ccccc4)cc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: XXXIDXMAUYIGBL-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 460.49, ALogP 4.06, HBA 6, HBD 2, PSA 102.96, QED 0.37
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(OC)cc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: VILSIPIFOWNDJJ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 414.41, ALogP 2.4, HBA 7, HBD 2, PSA 112.19, QED 0.48
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(S(C)(=O)=O)cc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: SHISYUWYQPLRTA-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 8709.64 nM (pChEMBL 5.059999942779541)
Descriptors: MW 462.48, ALogP 1.79, HBA 8, HBD 2, PSA 137.1, QED 0.43
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(C#N)cc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: HEQLCOMATGPJOI-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 409.4, ALogP 2.26, HBA 7, HBD 2, PSA 126.75, QED 0.51
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(C(N)=O)cc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: WBCJYTQOPPAPOU-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 427.41, ALogP 1.49, HBA 7, HBD 3, PSA 146.05, QED 0.41
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(C(=O)NC)cc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: IWJZEADZIMWQAP-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 441.44, ALogP 1.75, HBA 7, HBD 3, PSA 132.06, QED 0.4
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(C(=O)N(C)C)cc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: HSGCFPOJGWGLFI-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 9332.54 nM (pChEMBL 5.03000020980835)
Descriptors: MW 455.47, ALogP 2.09, HBA 7, HBD 2, PSA 123.27, QED 0.44
Compound (SMILES): COc1cc(O)c(C(=O)/C=C/c2ccccc2Cl)c(OC)c1
InChIKey: YZXFAXZRQRCABV-BQYQJAHWSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human MCF7/MX cells assessed as Hoechst 33342 accumulation preincubated for 30 mins by Fluorometry
Measurement: IC50 = 5270 nM (pChEMBL 5.28000020980835)
Descriptors: MW 318.76, ALogP 3.96, HBA 4, HBD 1, PSA 55.76, QED 0.67
Compound (SMILES): Cc1ccc(/C=C/C(=O)c2ccc(C)cc2)cc1
InChIKey: DTEBZGKINVACPT-FMIVXFBMSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 236.31, ALogP 4.2, HBA 1, HBD 0, PSA 17.07, QED 0.58
Compound (SMILES): CCCC[C@H](N)C(=O)N[C@H]1CSSC[C@H](N[C@@H](Cc2ccc(O)cc2)C(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: BIRIDMHOWWDDFC-VHBGQCRYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 1165.4
Compound (SMILES): CCCC[C@H](N)C(=O)N[C@H]1CSSC[C@H](N[C@@H](Cc2ccc(O)cc2)C(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: PIBXGNLYMUJLHS-HRXNILJESA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 1195.43
Compound (SMILES): CCCC[C@H](N)C(=O)N[C@H]1CSSC[C@H](N[C@@H](Cc2ccc(O)cc2)C(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: KMGCLLSEBZVOEQ-VRGCNMPZSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1193.46
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: XKUYQXFLFNKQCU-BDEBCDITSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 1484.77
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)[C@H](C)OC(=O)CC[C@@H]2NC(=O)[C@@H]3COC(=O)C[C@H](NC(=O)[C@H](Cc4cc5ccccc5[nH]4)NC2=O)C(=O)N[C@H](C(=O)O)CC(=O)NCCCC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N3
InChIKey: OBJRDBYSSAEARM-WSFPPIIISA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 1284.39
Compound (SMILES): O=C(O)c1cc2cc(O)c(O)cc2[nH]1
InChIKey: YFTGOBNOJKXZJC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 193.16, ALogP 1.28, HBA 3, HBD 4, PSA 93.55, QED 0.51
Compound (SMILES): O=C1C(O)=C(O)C(O)=C2CC(O)=CC=CC12
InChIKey: JUCIRUWGTXEBSG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 222.2, ALogP 1.73, HBA 5, HBD 4, PSA 97.99, QED 0.5
Compound (SMILES): N#C/C(=C(/O)C(=O)O)c1cn(-c2ccc(F)cc2)c2ccccc12
InChIKey: FQNMVWGZJVZXNT-VKAVYKQESA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 322.3, ALogP 3.65, HBA 4, HBD 2, PSA 86.25, QED 0.44
Compound (SMILES): COc1cccc(CN(Cc2cccc(OC)c2)c2ccc3nc(N)[nH]c3c2)c1
InChIKey: LDQSJEXQFRGZMM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 388.47, ALogP 4.37, HBA 5, HBD 2, PSA 76.4, QED 0.49
Compound (SMILES): CC(C)S(=O)(=O)Nc1ccc2nc(N)[nH]c2c1
InChIKey: AOGPRHYIWZBGDD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 254.31, ALogP 1.3, HBA 4, HBD 3, PSA 100.87, QED 0.77
Compound (SMILES): CC(C)(C)C1CCC(C2=NCCc3ccc([C@H]4CC4c4ccc5cc(C(=N)N)ccc5c4)cc32)CC1
InChIKey: ZQVVKXRLPHFVOG-PVFXAHNNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 477.7, ALogP 7.59, HBA 2, HBD 2, PSA 62.23, QED 0.29
Compound (SMILES): N=C(N)c1ccc2cc(C#Cc3cccc(OCc4ccccc4)c3)ccc2c1
InChIKey: VSJIPBGSHMTXOW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 376.46, ALogP 5.1, HBA 2, HBD 2, PSA 59.1, QED 0.3
Compound (SMILES): COc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)nc3sc(S(N)(=O)=O)nn23)cc1
InChIKey: PEKDVBCRYQOVTK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 464.55, ALogP 2.18, HBA 9, HBD 1, PSA 133.72, QED 0.48
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc3sc(C(F)(F)F)nn3c2-c2ccccc2)cc1
InChIKey: YBKLASQHGUPEDZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 423.44, ALogP 4.55, HBA 6, HBD 0, PSA 64.33, QED 0.49
Compound (SMILES): CCCC[C@@H]1NC(=O)C(C)(C)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C1=O
InChIKey: QQWGTLPTAWCCOA-PCCBWWKXSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 expressed in 293T cells
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 563.79, ALogP 3.44, HBA 7, HBD 3, PSA 120.5, QED 0.28
Compound (SMILES): O=C1N[C@@H]2CCCCCCCCCCCC[C@H](NC2=O)C(=O)N2CCC[C@@H]2C(=O)N[C@H]1CCCCCSSc1ccccn1
InChIKey: FKFLKOYVFNNGEX-WXIAYYLYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 expressed in 293T cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 645.94, ALogP 5.54, HBA 7, HBD 3, PSA 120.5, QED 0.25
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)C(C)(C)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C1=O
InChIKey: AAWQZDISLGHBGI-KEZQHZCBSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 expressed in 293T cells
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 563.79, ALogP 3.3, HBA 7, HBD 3, PSA 120.5, QED 0.3
Compound (SMILES): CC(C)C[C@@H]1NC(=O)C(C)(C)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C1=O
InChIKey: NBFXEUJDLBNSLS-PCCBWWKXSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 expressed in 293T cells
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 563.79, ALogP 3.3, HBA 7, HBD 3, PSA 120.5, QED 0.3
Compound (SMILES): O=C(Oc1cncc(Cl)c1)c1ccncc1
InChIKey: DPPNJVAWFLHUGI-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full-length SARS CoV-2 MPro expressed in Escherichia coli BL21(DE3) using Boc-Abu-Tle-Leu-Gln-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 725 nM (pChEMBL 6.139999866485596)
Descriptors: MW 234.64, ALogP 2.35, HBA 4, HBD 0, PSA 52.08, QED 0.75
Compound (SMILES): O=C(Oc1cncc(Cl)c1)c1cccnc1
InChIKey: ARSVVAZBFAERQJ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full-length SARS CoV-2 MPro expressed in Escherichia coli BL21(DE3) using Boc-Abu-Tle-Leu-Gln-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 758 nM (pChEMBL 6.119999885559082)
Descriptors: MW 234.64, ALogP 2.35, HBA 4, HBD 0, PSA 52.08, QED 0.75
Compound (SMILES): O=C(Oc1cncc(Cl)c1)c1ccc(Cl)cc1
InChIKey: KLXHMZDATSPDMW-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full-length SARS CoV-2 MPro expressed in Escherichia coli BL21(DE3) using Boc-Abu-Tle-Leu-Gln-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 268.1, ALogP 3.61, HBA 3, HBD 0, PSA 39.19, QED 0.78
Compound (SMILES): C1=CC2C(c3ccnc(Nc4ccccc4)n3)=CNN2C=C1
InChIKey: YPESFKMUBQOVRB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 289.34, ALogP 2.83, HBA 5, HBD 2, PSA 53.08, QED 0.91
Compound (SMILES): COc1cccc(Nc2nccc(C3=CNN4C=CC=CC34)n2)c1
InChIKey: RXGWJGMTIHRVSW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 319.37, ALogP 2.84, HBA 6, HBD 2, PSA 62.31, QED 0.9
Compound (SMILES): Cc1ccc(Cl)cc1Nc1nccc(C2=CNN3C=CC=CC23)n1
InChIKey: FRDNBMXEMREJPD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 337.81, ALogP 3.8, HBA 5, HBD 2, PSA 53.08, QED 0.89
Compound (SMILES): C1=CC2C(c3ccnc(Nc4ccccc4)n3)=C(c3ccccc3)NN2C=C1
InChIKey: SYJVSHJJQVAKBM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 365.44, ALogP 4.36, HBA 5, HBD 2, PSA 53.08, QED 0.72
Compound (SMILES): COc1cccc(Nc2nccc(C3=C(c4ccccc4)NN4C=CC=CC34)n2)c1
InChIKey: QDZRCFLKKSTOTH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 395.47, ALogP 4.37, HBA 6, HBD 2, PSA 62.31, QED 0.67
Compound (SMILES): COCCn1cc(-c2ccnc(Nc3ccccc3)n2)c2cccnc21
InChIKey: DFYNTWPTJNRDNA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 345.41, ALogP 3.88, HBA 6, HBD 1, PSA 64.86, QED 0.57
Compound (SMILES): COCCn1cc(-c2ccnc(Nc3cccc(OC)c3)n2)c2cccnc21
InChIKey: ONMSPIWZLKOTRF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 375.43, ALogP 3.89, HBA 7, HBD 1, PSA 74.09, QED 0.53
Compound (SMILES): COCCn1cc(-c2ccnc(Nc3ccccc3)n2)c2ccccc21
InChIKey: QZVSWMWFYZNQHG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 344.42, ALogP 4.49, HBA 5, HBD 1, PSA 51.97, QED 0.56
Compound (SMILES): COCCn1cc(-c2ccnc(Nc3cccc(OC)c3)n2)c2ccccc21
InChIKey: VSRLHJUUUGWYKE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 374.44, ALogP 4.5, HBA 6, HBD 1, PSA 61.2, QED 0.52
Compound (SMILES): C[C@H](CCCN(C)S(C)(=O)=O)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: CPXMPFPTEVZISR-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in H4 cells assessed as reduction of amyloid beta-40 levels
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 509.48, ALogP 3.74, HBA 5, HBD 1, PSA 94.99, QED 0.53
Compound (SMILES): C[C@H](CCCn1cnnn1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WFWGAWVCMNUSPE-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase in H4 cells assessed as reduction of amyloid beta-40 levels
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 470.38, ALogP 3.54, HBA 7, HBD 1, PSA 101.21, QED 0.51
Compound (SMILES): CNC(=O)OC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ANCQOSJSIUWCQF-GFCCVEGCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells assessed as reduction in amyloid beta40 level by ELISA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 447.34, ALogP 3.43, HBA 5, HBD 2, PSA 95.94, QED 0.68
Compound (SMILES): CCNC(=O)OC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: IDSNSUWRAQDGGL-CYBMUJFWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells assessed as reduction in amyloid beta40 level by ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 461.37, ALogP 3.82, HBA 5, HBD 2, PSA 95.94, QED 0.62
Compound (SMILES): C[C@H](COC(=O)NCCCn1ccnc1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: FXJUXKWZBMDVAH-QGZVFWFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells assessed as reduction in amyloid beta40 level by ELISA
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 541.46, ALogP 4.08, HBA 7, HBD 2, PSA 113.76, QED 0.35
Compound (SMILES): C[C@H](COC(=O)NCCCn1ncnn1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LANKVSTYFANTNF-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells assessed as reduction in amyloid beta40 level by ELISA
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 543.43, ALogP 2.87, HBA 9, HBD 2, PSA 139.54, QED 0.35
Compound (SMILES): CC(C)NC(=O)OC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: GRVMHMVGYPNSMM-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells assessed as reduction in amyloid beta40 level by ELISA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 475.39, ALogP 4.2, HBA 5, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): CCC(C)NC(=O)OC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: UGHMLJBMVXPYQL-YSSOQSIOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells assessed as reduction in amyloid beta40 level by ELISA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 489.42, ALogP 4.59, HBA 5, HBD 2, PSA 95.94, QED 0.54
Compound (SMILES): C[C@H](COC(=O)NC1CCCCC1)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: IUQLDNCIBQIYOD-MRXNPFEDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells assessed as reduction in amyloid beta40 level by ELISA
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 515.46, ALogP 5.13, HBA 5, HBD 2, PSA 95.94, QED 0.51
Compound (SMILES): C[C@H](COC(=O)NC(C)(C)C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: VLVJRTOYCPNRMD-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells assessed as reduction in amyloid beta40 level by ELISA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 489.42, ALogP 4.59, HBA 5, HBD 2, PSA 95.94, QED 0.59