lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(CC)(c1ccc(OCC(O)C(C)(C)C)c(C)c1)c1ccc(C(=O)NCCC(=O)O)n1C
InChIKey: ROASENATTDVKBE-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR in human HL60 cells assessed as induction of cell differentiation after 96 hrs by NBT reduction assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 472.63, ALogP 4.43, HBA 5, HBD 3, PSA 100.79, QED 0.45
Compound (SMILES): CCn1c(C(=O)NCCC(=O)O)ccc1C(CC)(CC)c1ccc(OCC(O)C(C)(C)C)c(C)c1
InChIKey: RIBJFBSMBMHIBQ-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR in human HL60 cells assessed as induction of cell differentiation after 96 hrs by NBT reduction assay
Measurement: EC50 = 33220 nM (pChEMBL 4.480000019073486)
Descriptors: MW 486.65, ALogP 4.91, HBA 5, HBD 3, PSA 100.79, QED 0.4
Compound (SMILES): CCn1c(C(=O)N[C@@H](C)C(=O)O)ccc1C(CC)(CC)c1ccc(OCC(O)C(C)(C)C)c(C)c1
InChIKey: KIMUKYBVHKUPAI-XGLRFROISA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR in human HL60 cells assessed as induction of cell differentiation after 96 hrs by NBT reduction assay
Measurement: EC50 = 4.07 nM (pChEMBL 8.390000343322754)
Descriptors: MW 486.65, ALogP 4.91, HBA 5, HBD 3, PSA 100.79, QED 0.42
Compound (SMILES): CCn1c(C(=O)NCC(=O)OC)ccc1C(CC)(CC)c1ccc(OCC(=O)C(C)(C)C)c(C)c1
InChIKey: QOCBZTBLZFXNER-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR in human HL60 cells assessed as induction of cell differentiation after 96 hrs by NBT reduction assay
Measurement: EC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 484.64, ALogP 4.82, HBA 6, HBD 1, PSA 86.63, QED 0.46
Compound (SMILES): CCC(CC)(c1ccc(OCC(O)C(C)(C)C)c(C)c1)c1ccc(C(=O)NCCCO)n1C
InChIKey: GYVQSOQPIRRLMC-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR in human HL60 cells assessed as induction of cell differentiation after 96 hrs by NBT reduction assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 458.64, ALogP 4.34, HBA 5, HBD 3, PSA 83.72, QED 0.44
Compound (SMILES): CCC(CC)(c1ccc(OCC(O)C(C)(C)C)c(C)c1)c1ccc(C(=O)N[C@@H](C)CO)n1C
InChIKey: CHZUSSNZJIMELS-XGLRFROISA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR in human HL60 cells assessed as induction of cell differentiation after 96 hrs by NBT reduction assay
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 458.64, ALogP 4.34, HBA 5, HBD 3, PSA 83.72, QED 0.49
Compound (SMILES): CCC(CC)(c1ccc(OCC(O)C(C)(C)C)c(C)c1)c1ccc(C(=O)N[C@H](CO)CCO)n1C
InChIKey: KBZOFKIKGIBNPK-BWDMCYIDSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR in human HL60 cells assessed as induction of cell differentiation after 96 hrs by NBT reduction assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 488.67, ALogP 3.7, HBA 6, HBD 4, PSA 103.95, QED 0.36
Compound (SMILES): CCn1c(C(=O)NCCO)ccc1C(CC)(CC)c1ccc(OCC(O)C(C)(C)C)c(C)c1
InChIKey: OHITUGVWMWZVON-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR in human HL60 cells assessed as induction of cell differentiation after 96 hrs by NBT reduction assay
Measurement: EC50 = 5640 nM (pChEMBL 5.25)
Descriptors: MW 458.64, ALogP 4.43, HBA 5, HBD 3, PSA 83.72, QED 0.47
Compound (SMILES): CCn1c(C(=O)N[C@@H](C)CO)ccc1C(CC)(CC)c1ccc(OCC(O)C(C)(C)C)c(C)c1
InChIKey: SLBBZSWGKDNDJZ-JINQPTGOSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR in human HL60 cells assessed as induction of cell differentiation after 96 hrs by NBT reduction assay
Measurement: EC50 = 1.06 nM (pChEMBL 8.970000267028809)
Descriptors: MW 472.67, ALogP 4.82, HBA 5, HBD 3, PSA 83.72, QED 0.44
Compound (SMILES): CCn1c(C(=O)N[C@H](CO)CCO)ccc1C(CC)(CC)c1ccc(OCC(O)C(C)(C)C)c(C)c1
InChIKey: IQPAMIKPYLHRTA-CHQVSRGASA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR in human HL60 cells assessed as induction of cell differentiation after 96 hrs by NBT reduction assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 502.7, ALogP 4.18, HBA 6, HBD 4, PSA 103.95, QED 0.33
Compound (SMILES): CCC(CC)(c1ccc(OCC(=O)C(C)(C)C)c(C)c1)c1ccc(C(=O)N[C@@H](C)C(=O)O)n1C
InChIKey: HMVSNXMCXNWWGA-SFHVURJKSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR in human HL60 cells assessed as induction of cell differentiation after 96 hrs by NBT reduction assay
Measurement: EC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 470.61, ALogP 4.64, HBA 5, HBD 2, PSA 97.63, QED 0.53
Compound (SMILES): CCC(CC)(c1ccc(OCC(=O)C(C)(C)C)c(C)c1)c1ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)n1C
InChIKey: BLMYLSYQAWKDES-IBGZPJMESA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR in human HL60 cells assessed as induction of cell differentiation after 96 hrs by NBT reduction assay
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 514.62, ALogP 4.09, HBA 6, HBD 3, PSA 134.93, QED 0.39
Compound (SMILES): CCC(CC)(c1ccc(OCC(=O)C(C)(C)C)c(C)c1)c1ccc(C(=O)NCC(=O)OC)n1C
InChIKey: SZLCACGJHLTGIZ-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR in human HL60 cells assessed as induction of cell differentiation after 96 hrs by NBT reduction assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 470.61, ALogP 4.34, HBA 6, HBD 1, PSA 86.63, QED 0.52
Compound (SMILES): CCC(CC)(c1ccc(OCC(=O)C(C)(C)C)c(C)c1)c1ccc(C(=O)NCCC(=O)OC)n1C
InChIKey: QDEYHSAXPDVVEN-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR in human HL60 cells assessed as induction of cell differentiation after 96 hrs by NBT reduction assay
Measurement: EC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 484.64, ALogP 4.73, HBA 6, HBD 1, PSA 86.63, QED 0.47
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@H](NC(=O)/C=C/c4ccc(C(F)(F)F)cc4)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: IXJVEHYKTSIFNX-FIHBIKDHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [125I]-BNtxA from mouse cloned delta opioid receptor expressed in CHO cells after 90 mins
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 496.53, ALogP 4.36, HBA 4, HBD 1, PSA 50.8, QED 0.51
Compound (SMILES): COc1ccc(/C=C/C(=O)N[C@@H]2C=C[C@H]3[C@H]4Cc5ccc(OC)c6c5[C@@]3(CCN4C)[C@H]2O6)cc1
InChIKey: JMZGAHIKVXMRSE-QXTCFCJWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [125I]-BNtxA from mouse cloned delta opioid receptor expressed in CHO cells after 90 mins
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 458.56, ALogP 3.35, HBA 5, HBD 1, PSA 60.03, QED 0.55
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@H](NC(=O)/C=C/c4cccc([N+](=O)[O-])c4)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: BDSJWYGNIYCHQA-PWGNIBDOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [125I]-BNtxA from mouse cloned delta opioid receptor expressed in CHO cells after 90 mins
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 473.53, ALogP 3.25, HBA 6, HBD 1, PSA 93.94, QED 0.31
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)/C=C/c2ccccc2)C=C[C@H]3[C@H]1C5
InChIKey: HBGUKHSNIWDVFP-XUZRCCIISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at mouse cloned delta opioid receptor expressed in CHO cells after 60 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 414.51, ALogP 3.04, HBA 4, HBD 2, PSA 61.8, QED 0.6
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)/C=C/c2ccc(Cl)cc2)C=C[C@H]3[C@H]1C5
InChIKey: YZMTWFVBOAETSA-YCGWHSRDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [125I]-BNtxA from mouse cloned delta opioid receptor expressed in CHO cells after 90 mins
Measurement: Ki = 9.38 nM (pChEMBL 8.029999732971191)
Descriptors: MW 448.95, ALogP 3.69, HBA 4, HBD 2, PSA 61.8, QED 0.56
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)/C=C/c2ccc(C(F)(F)F)cc2)C=C[C@H]3[C@H]1C5
InChIKey: JYYKOIOZVZRBIF-YCGWHSRDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [125I]-BNtxA from mouse cloned delta opioid receptor expressed in CHO cells after 90 mins
Measurement: Ki = 14.52 nM (pChEMBL 7.840000152587891)
Descriptors: MW 482.5, ALogP 4.05, HBA 4, HBD 2, PSA 61.8, QED 0.51
Compound (SMILES): COc1ccc(/C=C/C(=O)N[C@@H]2C=C[C@H]3[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4C)[C@H]2O6)cc1
InChIKey: STRYOGIFBUYJDA-FIHBIKDHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [125I]-BNtxA from mouse cloned delta opioid receptor expressed in CHO cells after 90 mins
Measurement: Ki = 15.26 nM (pChEMBL 7.820000171661377)
Descriptors: MW 444.53, ALogP 3.04, HBA 5, HBD 2, PSA 71.03, QED 0.56
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)C=C[C@H]3[C@H]1C5
InChIKey: CTGAOJLPCFKBDX-WBBZJJEJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [125I]-BNtxA from mouse cloned delta opioid receptor expressed in CHO cells after 90 mins
Measurement: Ki = 5.15 nM (pChEMBL 8.289999961853027)
Descriptors: MW 459.5, ALogP 2.94, HBA 6, HBD 2, PSA 104.94, QED 0.32
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@H](NC(=O)/C=C/c4ccccc4)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: IVPOHUDCDNUQNG-VXOIOZJFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [125I]-BNtxA from mouse cloned delta opioid receptor expressed in CHO cells after 90 mins
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 428.53, ALogP 3.34, HBA 4, HBD 1, PSA 50.8, QED 0.6
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@H](NC(=O)/C=C/c4ccc(Cl)cc4)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: NPGTVLMLLXCWIF-FIHBIKDHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [125I]-BNtxA from mouse cloned delta opioid receptor expressed in CHO cells after 90 mins
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 462.98, ALogP 3.99, HBA 4, HBD 1, PSA 50.8, QED 0.55
Compound (SMILES): O=C(COc1ccc(Cl)cc1)NCC(S)C(=O)NCCc1ccccc1
InChIKey: VLRSNIIECWLRLE-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 using ARGSVILTV-KPIFEVSPSPL(biotinyl)K as substrate incubated 10 mins prior to substrate addition measured after 3 hrs by spectrophotometry
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 392.91, ALogP 2.49, HBA 4, HBD 3, PSA 67.43, QED 0.57
Compound (SMILES): O=C(Cc1ccc(-c2ccccc2)cc1)NNC(=S)NCCc1ccc(Cl)cc1
InChIKey: ISGFMKMTAHTBRD-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 using ARGSVILTV-KPIFEVSPSPL(biotinyl)K as substrate incubated 10 mins prior to substrate addition measured after 3 hrs by spectrophotometry
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 423.97, ALogP 4.29, HBA 2, HBD 3, PSA 53.16, QED 0.41
Compound (SMILES): O=C(COc1ccc(Cl)cc1)NNC(=S)N1CCC(Cc2ccccc2)CC1
InChIKey: KLKGFTJFQUHYQW-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 using ARGSVILTV-KPIFEVSPSPL(biotinyl)K as substrate incubated 10 mins prior to substrate addition measured after 3 hrs by spectrophotometry
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 417.96, ALogP 3.58, HBA 3, HBD 2, PSA 53.6, QED 0.57
Compound (SMILES): CN(CCCCc1ccccc1)C(=S)NNC(=O)COc1ccc(Cl)cc1
InChIKey: NBPXKPSIJKWWDZ-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of human recombinant ADAMTS-4 using QTVTWPDMELPLPRNITEGEARGSVIL-TVKPIFEVSPSPL(biotinyl)K as substrate incubated for 10 mins prior to substrate addition measured after 3 hrs by spectrophotometry
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 405.95, ALogP 3.58, HBA 3, HBD 2, PSA 53.6, QED 0.4
Compound (SMILES): O=C(COc1ccc(Cl)cc1)Nn1ccn(Cc2ccc(-c3ccccc3)cc2)c1=S
InChIKey: ITUAMKDZJLTART-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 using ARGSVILTV-KPIFEVSPSPL(biotinyl)K as substrate incubated 10 mins prior to substrate addition measured after 3 hrs by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.96, ALogP 5.54, HBA 5, HBD 1, PSA 48.19, QED 0.38
Compound (SMILES): O=C(COc1ccc(Cl)cc1)NCC(=S)NCc1ccc(-c2ccccc2)cc1
InChIKey: ZASIUPGGDYDRDF-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 using ARGSVILTV-KPIFEVSPSPL(biotinyl)K as substrate incubated 10 mins prior to substrate addition measured after 3 hrs by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.95, ALogP 4.62, HBA 3, HBD 2, PSA 50.36, QED 0.52
Compound (SMILES): CN(NC(=S)NCCCCC1CCCCC1)C(=O)COc1ccc(Cl)cc1
InChIKey: IBFCUFOXXKVNPX-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 using ARGSVILTV-KPIFEVSPSPL(biotinyl)K as substrate incubated 10 mins prior to substrate addition measured after 3 hrs by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412, ALogP 4.31, HBA 3, HBD 2, PSA 53.6, QED 0.38
Compound (SMILES): CN(NC(=S)NCc1ccc(-c2ccccc2)cc1)C(=O)COc1ccc(Cl)cc1
InChIKey: XMGFCUOQRQGPAT-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 using ARGSVILTV-KPIFEVSPSPL(biotinyl)K as substrate incubated 10 mins prior to substrate addition measured after 3 hrs by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 439.97, ALogP 4.42, HBA 3, HBD 2, PSA 53.6, QED 0.44
Compound (SMILES): O=C(NNC(=S)NCCCCC1CCCCC1)c1ccc(Cl)cc1
InChIKey: QISOBBHFYDPGMO-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of human recombinant ADAMTS-4 using QTVTWPDMELPLPRNITEGEARGSVIL-TVKPIFEVSPSPL(biotinyl)K as substrate incubated for 10 mins prior to substrate addition measured after 3 hrs by spectrophotometry
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 367.95, ALogP 4.2, HBA 2, HBD 3, PSA 53.16, QED 0.4
Compound (SMILES): CC(=O)NNC(=S)NCCCCC1CCCCC1
InChIKey: PQVOCQJGGNDMRF-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 using ARGSVILTV-KPIFEVSPSPL(biotinyl)K as substrate incubated 10 mins prior to substrate addition measured after 3 hrs by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 271.43, ALogP 2.25, HBA 2, HBD 3, PSA 53.16, QED 0.41
Compound (SMILES): O=C(Cc1nc(-c2cnccn2)no1)NNC(=S)NCCCCC1CCCCC1
InChIKey: YQNVXSQQKSJHPN-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 using ARGSVILTV-KPIFEVSPSPL(biotinyl)K as substrate incubated 10 mins prior to substrate addition measured after 3 hrs by spectrophotometry
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 417.54, ALogP 2.31, HBA 7, HBD 3, PSA 117.86, QED 0.34
Compound (SMILES): O=C(Cc1nc(-c2ccccc2)no1)NNC(=S)NCCCCC1CCCCC1
InChIKey: CFGDYAORBCATAR-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 using ARGSVILTV-KPIFEVSPSPL(biotinyl)K as substrate incubated 10 mins prior to substrate addition measured after 3 hrs by spectrophotometry
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 415.56, ALogP 3.53, HBA 5, HBD 3, PSA 92.08, QED 0.35
Compound (SMILES): O=C(Cc1ccc(-c2ccccc2)cc1)NNC(=S)NCCCCC1CCCCC1
InChIKey: ASVLCJFACSELPH-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of human recombinant ADAMTS-4 using QTVTWPDMELPLPRNITEGEARGSVIL-TVKPIFEVSPSPL(biotinyl)K as substrate incubated for 10 mins prior to substrate addition measured after 3 hrs by spectrophotometry
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 423.63, ALogP 5.14, HBA 2, HBD 3, PSA 53.16, QED 0.31
Compound (SMILES): O=C(NNC(=S)NCCCCC1CCCCC1)C1CNc2cc(Cl)ccc2O1
InChIKey: XQCKYQYVHNBEJY-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 using ARGSVILTV-KPIFEVSPSPL(biotinyl)K as substrate incubated 10 mins prior to substrate addition measured after 3 hrs by spectrophotometry
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 425, ALogP 3.76, HBA 4, HBD 4, PSA 74.42, QED 0.32
Compound (SMILES): O=C(COc1cccc2ccccc12)NNC(=S)NCCCCC1CCCCC1
InChIKey: IOBCRLWDQPOVFD-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of human recombinant ADAMTS-4 using QTVTWPDMELPLPRNITEGEARGSVIL-TVKPIFEVSPSPL(biotinyl)K as substrate incubated for 10 mins prior to substrate addition measured after 3 hrs by spectrophotometry
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 413.59, ALogP 4.46, HBA 3, HBD 3, PSA 62.39, QED 0.34
Compound (SMILES): O=C(COc1ccc([N+](=O)[O-])cc1)NNC(=S)NCCCCC1CCCCC1
InChIKey: YDMFQFGWICWKSM-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of human recombinant ADAMTS-4 using QTVTWPDMELPLPRNITEGEARGSVIL-TVKPIFEVSPSPL(biotinyl)K as substrate incubated for 10 mins prior to substrate addition measured after 3 hrs by spectrophotometry
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 408.52, ALogP 3.22, HBA 5, HBD 3, PSA 105.53, QED 0.25
Compound (SMILES): COc1ccc(OCC(=O)NNC(=S)NCCCCC2CCCCC2)cc1
InChIKey: GKZNTTMHVCTPDM-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 using ARGSVILTV-KPIFEVSPSPL(biotinyl)K as substrate incubated 10 mins prior to substrate addition measured after 3 hrs by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.55, ALogP 3.32, HBA 4, HBD 3, PSA 71.62, QED 0.34
Compound (SMILES): O=C(COc1ccccc1)NNC(=S)NCCCCC1CCCCC1
InChIKey: GALVBBNINNZEIW-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 using ARGSVILTV-KPIFEVSPSPL(biotinyl)K as substrate incubated 10 mins prior to substrate addition measured after 3 hrs by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.53, ALogP 3.31, HBA 3, HBD 3, PSA 62.39, QED 0.38
Compound (SMILES): O=C(COc1ccc(Cl)cc1)NNC(=S)NCCCCC1CCCCC1
InChIKey: JRAYHZWPXHIVJI-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP-9 using NFF-2 as substrate after 90 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.97, ALogP 3.96, HBA 3, HBD 3, PSA 62.39, QED 0.35
Compound (SMILES): O=C(COc1ccc(C(F)(F)F)cc1)NNC(=S)NCCCCC1CCCCC1
InChIKey: VFHNZPCBNRDGLE-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of human recombinant ADAMTS-4 using QTVTWPDMELPLPRNITEGEARGSVIL-TVKPIFEVSPSPL(biotinyl)K as substrate incubated for 10 mins prior to substrate addition measured after 3 hrs by spectrophotometry
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 431.52, ALogP 4.33, HBA 3, HBD 3, PSA 62.39, QED 0.32
Compound (SMILES): O=C(COc1ccc(Cl)cc1)NNC(=S)NCCCCc1ccccc1
InChIKey: HIWWDAHIWRLRII-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 using ARGSVILTV-KPIFEVSPSPL(biotinyl)K as substrate incubated 10 mins prior to substrate addition measured after 3 hrs by spectrophotometry
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 391.92, ALogP 3.24, HBA 3, HBD 3, PSA 62.39, QED 0.37
Compound (SMILES): O=C(COc1ccc(Cl)cc1)NNC(=S)NCCCn1ccnc1
InChIKey: SPWZQKFUKSMSJC-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 using ARGSVILTV-KPIFEVSPSPL(biotinyl)K as substrate incubated 10 mins prior to substrate addition measured after 3 hrs by spectrophotometry
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 367.86, ALogP 1.5, HBA 5, HBD 3, PSA 80.21, QED 0.39
Compound (SMILES): O=C(COc1ccc(Cl)cc1)NNC(=S)NCCCc1ccccc1
InChIKey: VHTYTQBZRUPCTE-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of human recombinant ADAMTS-4 using QTVTWPDMELPLPRNITEGEARGSVIL-TVKPIFEVSPSPL(biotinyl)K as substrate incubated for 10 mins prior to substrate addition measured after 3 hrs by spectrophotometry
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 377.9, ALogP 2.85, HBA 3, HBD 3, PSA 62.39, QED 0.39
Compound (SMILES): O=C(COc1ccc(Cl)cc1)NNC(=S)NCCc1ccccc1
InChIKey: FWYOFDFGIWSSKO-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 using ARGSVILTV-KPIFEVSPSPL(biotinyl)K as substrate incubated 10 mins prior to substrate addition measured after 3 hrs by spectrophotometry
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 363.87, ALogP 2.46, HBA 3, HBD 3, PSA 62.39, QED 0.54
Compound (SMILES): O=C(COc1ccc(Cl)cc1)NNC(=S)NCc1cccnc1
InChIKey: XBWOEQYBQFXIBA-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 using ARGSVILTV-KPIFEVSPSPL(biotinyl)K as substrate incubated 10 mins prior to substrate addition measured after 3 hrs by spectrophotometry
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 350.83, ALogP 1.81, HBA 4, HBD 3, PSA 75.28, QED 0.56
Compound (SMILES): O=C(COc1ccc(Cl)cc1)NNC(=S)NCc1ccccc1-c1ccccc1
InChIKey: FCDMQPRDNBHPGY-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of human recombinant ADAMTS-4 using QTVTWPDMELPLPRNITEGEARGSVIL-TVKPIFEVSPSPL(biotinyl)K as substrate incubated for 10 mins prior to substrate addition measured after 3 hrs by spectrophotometry
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 425.94, ALogP 4.08, HBA 3, HBD 3, PSA 62.39, QED 0.41
Compound (SMILES): O=C(COc1ccc(Cl)cc1)NNC(=S)NCc1cccc(-c2ccccc2)c1
InChIKey: DYYUPDMBNHMRLB-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 using ARGSVILTV-KPIFEVSPSPL(biotinyl)K as substrate incubated 10 mins prior to substrate addition measured after 3 hrs by spectrophotometry
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 425.94, ALogP 4.08, HBA 3, HBD 3, PSA 62.39, QED 0.41
Compound (SMILES): O=C(CNc1ccc(Cl)cc1)NNC(=S)NCc1ccc(-c2ccccc2)cc1
InChIKey: MTEDKWPUBJMINM-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 using ARGSVILTV-KPIFEVSPSPL(biotinyl)K as substrate incubated 10 mins prior to substrate addition measured after 3 hrs by spectrophotometry
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 424.96, ALogP 4.11, HBA 3, HBD 4, PSA 65.19, QED 0.35
Compound (SMILES): O=C(NNC(=S)NCc1ccc(-c2ccccc2)cc1)c1ccc(Cl)cc1
InChIKey: AFVPDILULRQOIN-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of human recombinant ADAMTS-4 using QTVTWPDMELPLPRNITEGEARGSVIL-TVKPIFEVSPSPL(biotinyl)K as substrate incubated for 10 mins prior to substrate addition measured after 3 hrs by spectrophotometry
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 395.92, ALogP 4.32, HBA 2, HBD 3, PSA 53.16, QED 0.45
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)NNC(=S)NCc1ccc(-c2ccccc2)cc1
InChIKey: IZRGLDOOJYENBQ-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 using ARGSVILTV-KPIFEVSPSPL(biotinyl)K as substrate incubated 10 mins prior to substrate addition measured after 3 hrs by spectrophotometry
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 454, ALogP 4.86, HBA 3, HBD 3, PSA 62.39, QED 0.37
Compound (SMILES): O=C(NNC(=S)NCc1ccc(-c2ccccc2)cc1)C1CNc2cc(Cl)ccc2O1
InChIKey: AMBNHRKSVDUTMT-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 using ARGSVILTV-KPIFEVSPSPL(biotinyl)K as substrate incubated 10 mins prior to substrate addition measured after 3 hrs by spectrophotometry
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 452.97, ALogP 3.88, HBA 4, HBD 4, PSA 74.42, QED 0.36
Compound (SMILES): O=C(COc1ccc([N+](=O)[O-])cc1)NNC(=S)NCc1ccc(-c2ccccc2)cc1
InChIKey: KJALSVFTRLSJQE-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 using ARGSVILTV-KPIFEVSPSPL(biotinyl)K as substrate incubated 10 mins prior to substrate addition measured after 3 hrs by spectrophotometry
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 436.49, ALogP 3.34, HBA 5, HBD 3, PSA 105.53, QED 0.3
Compound (SMILES): O=C(COc1cccc2ccccc12)NNC(=S)NCc1ccc(-c2ccccc2)cc1
InChIKey: VXLGCXWTFVIBOF-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 using ARGSVILTV-KPIFEVSPSPL(biotinyl)K as substrate incubated 10 mins prior to substrate addition measured after 3 hrs by spectrophotometry
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 441.56, ALogP 4.58, HBA 3, HBD 3, PSA 62.39, QED 0.3
Compound (SMILES): O=C(COc1ccc2ccccc2c1)NNC(=S)NCc1ccc(-c2ccccc2)cc1
InChIKey: PHHRKAWAYDBTJW-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 using ARGSVILTV-KPIFEVSPSPL(biotinyl)K as substrate incubated 10 mins prior to substrate addition measured after 3 hrs by spectrophotometry
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 441.56, ALogP 4.58, HBA 3, HBD 3, PSA 62.39, QED 0.3
Compound (SMILES): O=C(COc1ccc(-c2ccccc2)cc1)NNC(=S)NCc1ccc(-c2ccccc2)cc1
InChIKey: DCPYPUFLETUZTK-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 using ARGSVILTV-KPIFEVSPSPL(biotinyl)K as substrate incubated 10 mins prior to substrate addition measured after 3 hrs by spectrophotometry
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 467.59, ALogP 5.09, HBA 3, HBD 3, PSA 62.39, QED 0.26
Compound (SMILES): O=C(COc1ccc(OCc2ccccc2)cc1)NNC(=S)NCc1ccc(-c2ccccc2)cc1
InChIKey: IMQFZSWVQFOADL-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 using ARGSVILTV-KPIFEVSPSPL(biotinyl)K as substrate incubated 10 mins prior to substrate addition measured after 3 hrs by spectrophotometry
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 497.62, ALogP 5.01, HBA 4, HBD 3, PSA 71.62, QED 0.22
Compound (SMILES): COc1ccc(OCC(=O)NNC(=S)NCc2ccc(-c3ccccc3)cc2)cc1
InChIKey: AGHQNFUMFHJXCI-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 using ARGSVILTV-KPIFEVSPSPL(biotinyl)K as substrate incubated 10 mins prior to substrate addition measured after 3 hrs by spectrophotometry
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 421.52, ALogP 3.44, HBA 4, HBD 3, PSA 71.62, QED 0.4
Compound (SMILES): O=C(COc1ccc(Cl)c(Cl)c1)NNC(=S)NCc1ccc(-c2ccccc2)cc1
InChIKey: FDHPQZVESYHTLL-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 using ARGSVILTV-KPIFEVSPSPL(biotinyl)K as substrate incubated 10 mins prior to substrate addition measured after 3 hrs by spectrophotometry
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 460.39, ALogP 4.73, HBA 3, HBD 3, PSA 62.39, QED 0.37
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)NNC(=S)NCc1ccc(-c2ccccc2)cc1
InChIKey: VXMAVOVGRDZYOK-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 using ARGSVILTV-KPIFEVSPSPL(biotinyl)K as substrate incubated 10 mins prior to substrate addition measured after 3 hrs by spectrophotometry
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 460.39, ALogP 4.73, HBA 3, HBD 3, PSA 62.39, QED 0.37
Compound (SMILES): O=C(COc1cccc(Cl)c1)NNC(=S)NCc1ccc(-c2ccccc2)cc1
InChIKey: HWDOOKCFSPSPEX-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 using ARGSVILTV-KPIFEVSPSPL(biotinyl)K as substrate incubated 10 mins prior to substrate addition measured after 3 hrs by spectrophotometry
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 425.94, ALogP 4.08, HBA 3, HBD 3, PSA 62.39, QED 0.41
Compound (SMILES): O=C(COc1ccccc1Cl)NNC(=S)NCc1ccc(-c2ccccc2)cc1
InChIKey: IKTKDMYIWKYBTE-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 using ARGSVILTV-KPIFEVSPSPL(biotinyl)K as substrate incubated 10 mins prior to substrate addition measured after 3 hrs by spectrophotometry
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 425.94, ALogP 4.08, HBA 3, HBD 3, PSA 62.39, QED 0.41
Compound (SMILES): O=C(COc1ccc(C(F)(F)F)cc1)NNC(=S)NCc1ccc(-c2ccccc2)cc1
InChIKey: SGDRQGYYZBQWBS-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 using ARGSVILTV-KPIFEVSPSPL(biotinyl)K as substrate incubated 10 mins prior to substrate addition measured after 3 hrs by spectrophotometry
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 459.49, ALogP 4.45, HBA 3, HBD 3, PSA 62.39, QED 0.38
Compound (SMILES): O=C(COc1ccccc1)NNC(=S)NCc1ccc(-c2ccccc2)cc1
InChIKey: IZAIVBWEHZDHFE-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 using ARGSVILTV-KPIFEVSPSPL(biotinyl)K as substrate incubated 10 mins prior to substrate addition measured after 3 hrs by spectrophotometry
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 391.5, ALogP 3.43, HBA 3, HBD 3, PSA 62.39, QED 0.44
Compound (SMILES): O=C(COc1ccc(F)cc1)NNC(=S)NCc1ccc(-c2ccccc2)cc1
InChIKey: SFILBHXQCHWFJS-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 using ARGSVILTV-KPIFEVSPSPL(biotinyl)K as substrate incubated 10 mins prior to substrate addition measured after 3 hrs by spectrophotometry
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 409.49, ALogP 3.57, HBA 3, HBD 3, PSA 62.39, QED 0.43
Compound (SMILES): O=C(COc1ccc(Cl)cc1)NNC(=S)NCc1ccc(-c2ccccc2)cc1
InChIKey: VMHMVVSNDAABQL-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 using ARGSVILTV-KPIFEVSPSPL(biotinyl)K as substrate incubated 10 mins prior to substrate addition measured after 3 hrs by spectrophotometry
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 425.94, ALogP 4.08, HBA 3, HBD 3, PSA 62.39, QED 0.41
Compound (SMILES): CNC(=O)N1CCN(c2ccc(N3C[C@H](CNC(=S)OC)OC3=O)cc2F)CCN1
InChIKey: FMXIIIZGXBOJGX-ZDUSSCGKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as terfenadine hydroxylation after 20 mins by LC/MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 440.5, ALogP 0.64, HBA 7, HBD 3, PSA 98.41, QED 0.59
Compound (SMILES): CSCCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: MVNFPFPRDFWBFM-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER-2 (unknown origin) using poly-(Glu4-Tyr) as substrate after 1 hr by ELISA-based spectrophotometry
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 549.07, ALogP 7.46, HBA 7, HBD 2, PSA 72.21, QED 0.17
Compound (SMILES): C[S+]([O-])CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: FPCLOYOGYNGFSX-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER-2 (unknown origin) using poly-(Glu4-Tyr) as substrate after 1 hr by ELISA-based spectrophotometry
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 565.07, ALogP 6.47, HBA 7, HBD 2, PSA 95.27, QED 0.14
Compound (SMILES): CS(=O)(=O)NCCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: OXIOISVYYZEXKI-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER-2 (unknown origin) using poly-(Glu4-Tyr) as substrate after 1 hr by ELISA-based spectrophotometry
Measurement: IC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 596.08, ALogP 5.64, HBA 8, HBD 3, PSA 118.38, QED 0.16
Compound (SMILES): Cc1ccc(S(=O)(=O)O)cc1.NS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: KUTYDKHFBHLRDM-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER-2 (unknown origin) using poly-(Glu4-Tyr) as substrate after 1 hr by ELISA-based spectrophotometry
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 582.06, ALogP 5.38, HBA 8, HBD 3, PSA 132.37, QED 0.18
Compound (SMILES): Cc1ccc(S(=O)(=O)O)cc1.O=S(=O)(CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1)CC(F)(F)F
InChIKey: FQPKSGAZXOUBHL-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER-2 (unknown origin) using poly-(Glu4-Tyr) as substrate after 1 hr by ELISA-based spectrophotometry
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 649.07, ALogP 7.07, HBA 8, HBD 2, PSA 106.35, QED 0.11
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)OC2
InChIKey: SPTFSNWAKOEDBG-ULXKQSRTSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2 (unknown origin)
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 467.52, ALogP 3.46, HBA 6, HBD 3, PSA 122.16, QED 0.36
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)N[C@H](Cc1ccccc1)C(=O)O)C(=O)OC2
InChIKey: SPTFSNWAKOEDBG-YWMGUWEJSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2 (unknown origin)
Measurement: Ki = 2672 nM (pChEMBL 5.570000171661377)
Descriptors: MW 467.52, ALogP 3.46, HBA 6, HBD 3, PSA 122.16, QED 0.36
Compound (SMILES): COC(=O)CNC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O
InChIKey: KQRHXJLBAGJUFU-VZUCSPMQSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2 (unknown origin)
Measurement: Ki = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 391.42, ALogP 1.94, HBA 7, HBD 2, PSA 111.16, QED 0.51
Compound (SMILES): COC(=O)[C@@H](NC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O)C(C)C
InChIKey: OYQABFQINYYQSH-KRSRXSRCSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2 (unknown origin)
Measurement: Ki = 967 nM (pChEMBL 6.010000228881836)
Descriptors: MW 433.5, ALogP 2.96, HBA 7, HBD 2, PSA 111.16, QED 0.45
Compound (SMILES): COC(=O)[C@H](NC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O)C(C)C
InChIKey: OYQABFQINYYQSH-HBAHQKBISA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2 (unknown origin)
Measurement: Ki = 1964 nM (pChEMBL 5.710000038146973)
Descriptors: MW 433.5, ALogP 2.96, HBA 7, HBD 2, PSA 111.16, QED 0.45
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O
InChIKey: XOGCDZNQHQHLMG-DCINASHKSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2 (unknown origin)
Measurement: Ki = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 481.55, ALogP 3.55, HBA 7, HBD 2, PSA 111.16, QED 0.39
Compound (SMILES): COC(=O)[C@@H](Cc1ccccc1)NC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O
InChIKey: XOGCDZNQHQHLMG-IGEMGIOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2 (unknown origin)
Measurement: Ki = 2398 nM (pChEMBL 5.619999885559082)
Descriptors: MW 481.55, ALogP 3.55, HBA 7, HBD 2, PSA 111.16, QED 0.39
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)NCC(=O)O)C(=O)OC2
InChIKey: NKNUHEPVDKLHDF-ONNFQVAWSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2 (unknown origin)
Measurement: Ki = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 377.39, ALogP 1.85, HBA 6, HBD 3, PSA 122.16, QED 0.47
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)N[C@H](C(=O)O)C(C)C)C(=O)OC2
InChIKey: KGOFUHNHMOROMR-VQANOXKBSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2 (unknown origin)
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 419.47, ALogP 2.87, HBA 6, HBD 3, PSA 122.16, QED 0.42
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)N[C@@H](C(=O)O)C(C)C)C(=O)OC2
InChIKey: KGOFUHNHMOROMR-NORHQAJESA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2 (unknown origin)
Measurement: Ki = 1227 nM (pChEMBL 5.909999847412109)
Descriptors: MW 419.47, ALogP 2.87, HBA 6, HBD 3, PSA 122.16, QED 0.42
Compound (SMILES): Cc1ccc(-c2csc(=N)n2CC(=O)N2CCN(c3ccccc3)CC2)cc1
InChIKey: QPNYSIWOKUFJDJ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human leukotriene A-4 hydrolase
Measurement: Ki = 4290 nM (pChEMBL 5.369999885559082)
Descriptors: MW 392.53, ALogP 3.35, HBA 5, HBD 1, PSA 52.33, QED 0.74
Compound (SMILES): N=c1scc(-c2ccc(Cl)cc2)n1CC(=O)N1CCN(c2ccccc2)CC1
InChIKey: ISGVIWPJZIQAJO-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human leukotriene A-4 hydrolase
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 412.95, ALogP 3.7, HBA 5, HBD 1, PSA 52.33, QED 0.71
Compound (SMILES): N=c1scc(-c2ccccc2)n1CC(=O)N1CCN(c2ccccc2)CC1
InChIKey: FFEHZWWAKZFKGK-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human leukotriene A-4 hydrolase
Measurement: Ki = 643 nM (pChEMBL 6.190000057220459)
Descriptors: MW 378.5, ALogP 3.04, HBA 5, HBD 1, PSA 52.33, QED 0.76
Compound (SMILES): CC(=O)N1CCN(C(=O)Cn2c(-c3ccc(C)cc3)csc2=N)CC1
InChIKey: ZIFWCHUSQIPOCD-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human leukotriene A-4 hydrolase
Measurement: Ki = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 358.47, ALogP 1.7, HBA 5, HBD 1, PSA 69.4, QED 0.91
Compound (SMILES): CC(=O)N1CCN(C(=O)Cn2c(-c3ccc(Cl)cc3)csc2=N)CC1
InChIKey: PIDHTUREIXPEFO-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human leukotriene A-4 hydrolase
Measurement: Ki = 607 nM (pChEMBL 6.21999979019165)
Descriptors: MW 378.89, ALogP 2.04, HBA 5, HBD 1, PSA 69.4, QED 0.89
Compound (SMILES): Cc1ccc(-c2csc(=N)n2CC(=O)N2CCN(C)CC2)cc1
InChIKey: RVXLBYMWQICVBU-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human leukotriene A-4 hydrolase
Measurement: Ki = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 330.46, ALogP 1.78, HBA 5, HBD 1, PSA 52.33, QED 0.93
Compound (SMILES): CC(=O)N1CCN(C(=O)Cn2c(-c3ccccc3)csc2=N)CC1
InChIKey: UJTCLCSSFRMSEH-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human leukotriene A-4 hydrolase
Measurement: Ki = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 344.44, ALogP 1.39, HBA 5, HBD 1, PSA 69.4, QED 0.91
Compound (SMILES): CN1CCN(C(=O)Cn2c(-c3ccc(Cl)cc3)csc2=N)CC1
InChIKey: AXKCLMARXPEYOI-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human leukotriene A-4 hydrolase
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 350.88, ALogP 2.12, HBA 5, HBD 1, PSA 52.33, QED 0.92
Compound (SMILES): Cc1ccc(-c2csc(=N)n2CC(=O)N2CCOCC2)cc1
InChIKey: MXCHJXBXBFDTNS-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human leukotriene A-4 hydrolase
Measurement: Ki = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 317.41, ALogP 1.86, HBA 5, HBD 1, PSA 58.32, QED 0.94
Compound (SMILES): CN1CCN(C(=O)Cn2c(-c3ccccc3)csc2=N)CC1
InChIKey: XYYGTTPKVXBPPI-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human leukotriene A-4 hydrolase
Measurement: Ki = 629 nM (pChEMBL 6.199999809265137)
Descriptors: MW 316.43, ALogP 1.47, HBA 5, HBD 1, PSA 52.33, QED 0.93
Compound (SMILES): N=c1scc(-c2ccccc2)n1CC(=O)N1CCOCC1
InChIKey: BPAPVVZKFSFVIH-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human leukotriene A-4 hydrolase
Measurement: Ki = 8650 nM (pChEMBL 5.059999942779541)
Descriptors: MW 303.39, ALogP 1.55, HBA 5, HBD 1, PSA 58.32, QED 0.94
Compound (SMILES): N=c1scc(-c2ccc(Cl)cc2)n1CC(=O)N1CCOCC1
InChIKey: IHOGKRIRHORAHV-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human leukotriene A-4 hydrolase
Measurement: Ki = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 337.83, ALogP 2.21, HBA 5, HBD 1, PSA 58.32, QED 0.93
Compound (SMILES): CC1(C)ON=C(CC23CC4CC(CC(C4)C2)C3)O1
InChIKey: BJQAAMLKTYNMLW-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: Inhibition of Clostridium botulinum A Hall BoNT LC/A in human induced pluripotent stem cell-derived neurons assessed as inhibition of intracellular SNAP-25 cleavage after 8 hrs by Western blot analysis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 249.35, ALogP 3.69, HBA 3, HBD 0, PSA 30.82, QED 0.75
Compound (SMILES): O=C(CC12CC3CC(CC(C3)C1)C2)NOC(=O)NCc1ccccc1
InChIKey: JLJCEJYMLMYSLV-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: Inhibition of Clostridium botulinum A Hall BoNT LC/A in human induced pluripotent stem cell-derived neurons assessed as inhibition of intracellular SNAP-25 cleavage after 8 hrs by Western blot analysis
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 342.44, ALogP 3.55, HBA 3, HBD 2, PSA 67.43, QED 0.82
Compound (SMILES): COc1ccc(CNC(=O)ONC(=O)CC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: PWZVMLLSOTUYRO-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: Inhibition of Clostridium botulinum A Hall BoNT LC/A in human induced pluripotent stem cell-derived neurons assessed as inhibition of intracellular SNAP-25 cleavage after 8 hrs by Western blot analysis
Measurement: EC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 372.47, ALogP 3.56, HBA 4, HBD 2, PSA 76.66, QED 0.78
Compound (SMILES): O=C(CC12CC3CC(CC(C3)C1)C2)NOC(=O)NCc1ccc(F)cc1
InChIKey: UITDNKAKZJOXMG-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: Inhibition of Clostridium botulinum A Hall BoNT LC/A in human induced pluripotent stem cell-derived neurons assessed as inhibition of intracellular SNAP-25 cleavage after 8 hrs by Western blot analysis
Measurement: EC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 360.43, ALogP 3.69, HBA 3, HBD 2, PSA 67.43, QED 0.8
Compound (SMILES): CCNC(=O)ONC(=O)CC12CC3CC(CC(C3)C1)C2
InChIKey: UETRVXQCOVIDPB-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: Inhibition of Clostridium botulinum A Hall BoNT LC/A in human induced pluripotent stem cell-derived neurons assessed as inhibition of intracellular SNAP-25 cleavage after 8 hrs by Western blot analysis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.37, ALogP 2.37, HBA 3, HBD 2, PSA 67.43, QED 0.78