lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN([C@@H]2C[C@@H](Oc3ccc(Cl)cc3)c3c(c4ccccc4n3CC3CCNCC3)C2=O)CC1
InChIKey: JJJYHZWMXCJWRV-CLJLJLNGSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from human recombinant NPY1 receptor expressed in CHO cells
Measurement: IC50 = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 507.08, ALogP 4.62, HBA 6, HBD 1, PSA 49.74, QED 0.55
Compound (SMILES): CSc1ccc(Cc2c[nH]c3cccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c23)cc1
InChIKey: GJPMFWJSNJAODK-MIUGBVLSSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibitory activity against SGLT2 expressed in CHO-K1 cells
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 431.51, ALogP 1.66, HBA 7, HBD 5, PSA 115.17, QED 0.38
Compound (SMILES): CCCC[C@H](NC(=O)O[C@@H]1C(=O)N(S(=O)(=O)Cc2ccccc2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: MQBPRNSYVDZDCX-JHMXWDHMSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K by fluorescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 571.7, ALogP 3.48, HBA 7, HBD 2, PSA 138.95, QED 0.37
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2C[C@H](CC(=O)O)SC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: VDJRMQXPNKTLQA-YOEHRIQHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 456.54, ALogP 1.32, HBA 7, HBD 3, PSA 133.24, QED 0.32
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2C[C@H](CC(N)=O)SC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: AVQCFDJVRXAPJO-YOEHRIQHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 455.56, ALogP 0.72, HBA 7, HBD 3, PSA 139.03, QED 0.31
Compound (SMILES): O=C1c2c(n(CC3CCNCC3)c3ccccc23)[C@H](Oc2ccc(Cl)cc2)CC1N1CCN(CCO)CC1
InChIKey: LRPLIEMIFUAEMP-SSYAZFEXSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from human recombinant NPY1 receptor expressed in CHO cells
Measurement: IC50 = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 537.1, ALogP 3.98, HBA 7, HBD 2, PSA 69.97, QED 0.48
Compound (SMILES): CCNc1cc(/C=C/c2cncc(OC[C@@H](N)Cc3c[nH]c4ccccc34)c2)ccn1
InChIKey: MINCWMVJSPHHTM-CQQBXOTJSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 using 10 uM ATP
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 413.53, ALogP 4.51, HBA 5, HBD 3, PSA 88.85, QED 0.38
Compound (SMILES): CCCc1ccc(Cc2c[nH]c3cccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c23)cc1
InChIKey: QHDBLNJCQRQDEV-PFKOEMKTSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibitory activity against SGLT1 expressed in CHO-K1 cells
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 427.5, ALogP 1.89, HBA 6, HBD 5, PSA 115.17, QED 0.39
Compound (SMILES): OC[C@H]1O[C@@H](Oc2cccc3[nH]cc(Cc4ccc(-c5ccsc5)cc4)c23)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: QJEODDZMVLCHPR-PRDVQWLOSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibitory activity against SGLT2 expressed in CHO-K1 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 467.54, ALogP 2.67, HBA 7, HBD 5, PSA 115.17, QED 0.3
Compound (SMILES): CCCC[C@H](NC(=O)O[C@@H]1C(=O)N(C(=O)OCc2ccccc2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: WPXHFEMBMPUNEA-JHMXWDHMSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K by fluorescence assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 551.64, ALogP 4.29, HBA 7, HBD 2, PSA 131.11, QED 0.4
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2C[C@H](CN)SC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: XNLVNQQMTWGGIM-HOCLYGCPSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 427.55, ALogP 0.81, HBA 7, HBD 3, PSA 121.96, QED 0.35
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)C(CSC1CCCCC1)=CC(C)(C)N2
InChIKey: XYSOKLVJBGXCFV-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to human PR
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 393.6, ALogP 7.02, HBA 3, HBD 1, PSA 21.26, QED 0.59
Compound (SMILES): N[C@H](COc1cncc(/C=C/c2ccnc(NC3CC3)c2)c1)Cc1c[nH]c2ccccc12
InChIKey: ORACGVPOSSYZRZ-LYSGITKLSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 using 10 uM ATP
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 425.54, ALogP 4.65, HBA 5, HBD 3, PSA 88.85, QED 0.36
Compound (SMILES): Cc1ccccc1Nc1nnc(-c2cccc3cnccc23)c2ccccc12
InChIKey: AQWOEJFWZLDYCH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.44, ALogP 5.9, HBA 4, HBD 1, PSA 50.7, QED 0.43
Compound (SMILES): CC(=O)Nc1cccc(-c2cc(C(CC(=O)O)C(=O)O)cc(-c3nc4cc(C(=N)N)ccc4[nH]3)c2O)c1
InChIKey: VOUGMWMFYJSPOJ-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to factor 7a
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 501.5, ALogP 3.49, HBA 6, HBD 7, PSA 202.48, QED 0.14
Compound (SMILES): Clc1ccc2c(n1)N1CCNCC1C2
InChIKey: FILFOKMXKLRYSA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in CHO cells
Measurement: Ki = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 209.68, ALogP 1.07, HBA 3, HBD 1, PSA 28.16, QED 0.65
Compound (SMILES): CCCC[C@H](NC(=O)O[C@@H]1C(=O)N(C(=O)NCc2ccccc2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: DEAALBPCNSJIPH-JHMXWDHMSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K by fluorescence assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 550.66, ALogP 3.86, HBA 6, HBD 3, PSA 133.91, QED 0.36
Compound (SMILES): CCC(C)CSCC1=CC(C)(C)Nc2ccc(-c3ccccc3OC)cc21
InChIKey: UDEKXGMXYOFLCW-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to human PR
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 381.59, ALogP 6.73, HBA 3, HBD 1, PSA 21.26, QED 0.57
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)C(CSCCC(C)C)=CC(C)(C)N2
InChIKey: UVGDXGWUNNCDKN-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to human PR
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 381.59, ALogP 6.73, HBA 3, HBD 1, PSA 21.26, QED 0.54
Compound (SMILES): c1cc(-c2nnc(Nc3ccc(N4CCOCC4)cc3)c3ccccc23)c2ccncc2c1
InChIKey: FMYQHHVZBCKPRX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 433.52, ALogP 5.43, HBA 6, HBD 1, PSA 63.17, QED 0.41
Compound (SMILES): CC[C@@](C)(Cc1ccc(OCCCOc2ccc(C3CCC(C)(C)CC3)cc2Cl)cc1)C(=O)O
InChIKey: RNSOHSLRYRPYTQ-LJAQVGFWSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human PPAR alpha
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 487.08, ALogP 7.92, HBA 3, HBD 1, PSA 55.76, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIKey: UFKPNFYAJNTPAH-CMOCDZPBSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant CDK4/Cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 647.78, ALogP -2.64, HBA 8, HBD 10, PSA 308.52, QED 0.04
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC[C@H](Cc1ccc(Cl)cc1)NC(C)=O)Cc1ccc(F)cc1
InChIKey: LPQUOBDSZYZWCU-HPJPQFJGSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity to MC1 receptor
Measurement: Ki = 12288 nM (pChEMBL 4.909999847412109)
Descriptors: MW 758.34, ALogP 4.33, HBA 5, HBD 6, PSA 180.8, QED 0.05
Compound (SMILES): CCCC[C@H](NC(=O)O[C@@H]1C(=O)N(C(=O)c2cc3ccccc3s2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: LQWTXKBZZYLTSL-BORKOYIJSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K by fluorescence assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 577.7, ALogP 5.01, HBA 7, HBD 2, PSA 121.88, QED 0.26
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)C(CSc1ccccc1)=CC(C)(C)N2
InChIKey: ZFOXXXRGHGCJGP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to human PR
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 387.55, ALogP 6.74, HBA 3, HBD 1, PSA 21.26, QED 0.49
Compound (SMILES): C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1C2CCC(C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C
InChIKey: XGSMFFHGIXCNMG-VIMZLGPTSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against HCV NS3 protease
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 520.67, ALogP 2.46, HBA 6, HBD 3, PSA 133.91, QED 0.3
Compound (SMILES): N=C(N)Nc1ccc([C@H]2C[C@@H](O)[C@H](NC(=N)N)C[C@@H]2NC(=N)N)cc1
InChIKey: AHBKLQAVZIAGJJ-WRWGMCAJSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis LF by FRET assay
Measurement: Ki = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 347.43, ALogP -1.07, HBA 4, HBD 10, PSA 205.93, QED 0.24
Compound (SMILES): N=C(N)Nc1ccccc1[C@H]1C[C@@H](O)[C@H](NC(=N)N)C[C@@H]1NC(=N)N
InChIKey: DXVWPBPKFXXJJV-SASUGWTJSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis LF by FRET assay
Measurement: Ki = 30600 nM (pChEMBL 4.510000228881836)
Descriptors: MW 347.43, ALogP -1.07, HBA 4, HBD 10, PSA 205.93, QED 0.24
Compound (SMILES): CCCCN(CC#N)C(=O)[C@@H](N)C(C)(C)C
InChIKey: PCWVHZMRXVIRBL-SNVBAGLBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 225.34, ALogP 1.51, HBA 3, HBD 1, PSA 70.12, QED 0.72
Compound (SMILES): C=CCN(CC#N)C(=O)[C@@H](N)C(C)(C)C
InChIKey: HMECNQNCYAFYFS-SECBINFHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: Ki = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 209.29, ALogP 0.9, HBA 3, HBD 1, PSA 70.12, QED 0.55
Compound (SMILES): CCCC[C@H](NC(=O)O[C@@H]1C(=O)N(C(=O)CCCc2ccccc2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: MEESBEDTHIRIAN-MDQGVCTMSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K by fluorescence assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 563.7, ALogP 4.5, HBA 6, HBD 2, PSA 121.88, QED 0.35
Compound (SMILES): CCCC(NC(=O)[C@@H]1C2CCC(C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)O
InChIKey: IGVQGPTVZUVJPW-MBIOUPLHSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against HCV NS3 protease
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 538.64, ALogP 1.36, HBA 7, HBD 4, PSA 171.21, QED 0.3
Compound (SMILES): N=C(N)Nc1ccc([C@H]2C[C@@H](O)[C@H](NC(=N)N)C[C@@H]2NC(=N)N)c(NC(=N)N)c1
InChIKey: SOFXYQSCNQGTMF-SASUGWTJSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis LF by FRET assay
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 404.48, ALogP -1.76, HBA 5, HBD 13, PSA 267.83, QED 0.2
Compound (SMILES): C#CC#CCOc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: IXEFVZDHNHSUSD-INIZCTEOSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 408.5, ALogP 1.09, HBA 6, HBD 2, PSA 95.94, QED 0.43
Compound (SMILES): CC(C)(C)[C@H](N)C(=O)N(CC#N)C1CC1
InChIKey: WTNOSBRNUHGJFQ-SECBINFHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: Ki = 1311 nM (pChEMBL 5.880000114440918)
Descriptors: MW 209.29, ALogP 0.87, HBA 3, HBD 1, PSA 70.12, QED 0.7
Compound (SMILES): CC(C)(C)[C@H](N)C(=O)N(CC#N)C1CCC1
InChIKey: PDFBYBOTYUJNDT-SNVBAGLBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 223.32, ALogP 1.26, HBA 3, HBD 1, PSA 70.12, QED 0.73
Compound (SMILES): O=C1c2cn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)nc2CC1F
InChIKey: LJJDVRIWWXGNQS-UHFFFAOYSA-N
Target: GABA receptor subunit (SINGLE PROTEIN), Musca domestica
UniProt: Q75NA5
Assay: Displacement of [3H]EBOB from housefly neuronal membrane GABA receptor
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 353.1, ALogP 4.27, HBA 3, HBD 0, PSA 34.89, QED 0.72
Compound (SMILES): CCCC[C@H](NC(=O)O[C@@H]1C(=O)N(C(=O)N2CCOCC2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: RCFQCZHEISPYRY-KAGYGMCKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K by fluorescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 530.62, ALogP 2.41, HBA 7, HBD 2, PSA 134.35, QED 0.47
Compound (SMILES): COc1cc(OC2CCOCC2)c2c(Nc3ccc(F)c(Cl)c3)ncnc2c1
InChIKey: BXHASRYUULFTCY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against EGFR
Measurement: IC50 = 1384 nM (pChEMBL 5.860000133514404)
Descriptors: MW 403.84, ALogP 4.73, HBA 6, HBD 1, PSA 65.5, QED 0.66
Compound (SMILES): CCCN1CCC(Oc2cc(OC)cc3ncnc(Nc4ccc(F)c(Cl)c4)c23)CC1
InChIKey: KJRODMSQOFCOCX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against EGFR
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 444.94, ALogP 5.43, HBA 6, HBD 1, PSA 59.51, QED 0.52
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2C[C@H](CNS(C)(=O)=O)SC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: NUDMVYOFBGJGMN-RDJZCZTQSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 505.64, ALogP 0.4, HBA 8, HBD 3, PSA 142.11, QED 0.26
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2C[C@H](CCO)SC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: MGQZHWBYKGXMDX-RDJZCZTQSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 442.56, ALogP 1.23, HBA 7, HBD 3, PSA 116.17, QED 0.33
Compound (SMILES): COC1(C)c2cn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)nc2CC1F
InChIKey: DVYAAFOTYKFVJB-UHFFFAOYSA-N
Target: GABA receptor subunit (SINGLE PROTEIN), Musca domestica
UniProt: Q75NA5
Assay: Displacement of [3H]EBOB from housefly neuronal membrane GABA receptor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 383.17, ALogP 4.95, HBA 3, HBD 0, PSA 27.05, QED 0.69
Compound (SMILES): FC1CCc2nn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)cc21
InChIKey: RPYIFLNKXOBNLG-UHFFFAOYSA-N
Target: GABA receptor subunit (SINGLE PROTEIN), Musca domestica
UniProt: Q75NA5
Assay: Displacement of [3H]EBOB from housefly neuronal membrane GABA receptor
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 339.12, ALogP 5.15, HBA 2, HBD 0, PSA 17.82, QED 0.66
Compound (SMILES): FC(F)(F)c1cc(Cl)c(-n2cc3c(n2)CCC3(F)F)c(Cl)c1
InChIKey: ZQKITYYGRSOQBZ-UHFFFAOYSA-N
Target: GABA receptor subunit (SINGLE PROTEIN), Musca domestica
UniProt: Q75NA5
Assay: Displacement of [3H]EBOB from housefly neuronal membrane GABA receptor
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 357.11, ALogP 5.24, HBA 2, HBD 0, PSA 17.82, QED 0.64
Compound (SMILES): CCCC(NC(=O)[C@@H]1C2CC([C@H]3C[C@@H]23)N1C(=O)[C@@H](NC(=O)C(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
InChIKey: LQDKOQIQSMJVOG-SDKHZGJLSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against HCV NS3 protease
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 720.91, ALogP 2.25, HBA 7, HBD 4, PSA 174.09, QED 0.21
Compound (SMILES): CCCC[C@H](NC(=O)O[C@@H]1C(=O)N(C(=O)c2ccc3[nH]ccc3c2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: MZPXGBOXSJSLGE-YZXAJQSBSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K by fluorescence assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 560.65, ALogP 4.28, HBA 6, HBD 3, PSA 137.67, QED 0.25
Compound (SMILES): CCCC[C@H](NC(=O)O[C@@H]1C(=O)N(C(=O)c2ccc(-c3ccccc3)cc2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: CDOBMSVNVXGZRW-ACHDSSIZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K by fluorescence assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 597.71, ALogP 5.46, HBA 6, HBD 2, PSA 121.88, QED 0.22
Compound (SMILES): CCCC[C@H](NC(=O)O[C@@H]1C(=O)N(C(=O)Oc2ccc3ccccc3c2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: CBMMESOXCFDWOL-UADAULAISA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K by fluorescence assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 587.67, ALogP 5.31, HBA 7, HBD 2, PSA 131.11, QED 0.31
Compound (SMILES): CCCc1ccc(-c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)cc1
InChIKey: SFMBDJJAQUAECW-NHCUHLMSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 57.77 nM (pChEMBL 7.239999771118164)
Descriptors: MW 362.51, ALogP 6.62, HBA 2, HBD 1, PSA 29.46, QED 0.62
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(NS(=O)(=O)O)cc2CN1C(=O)CCc1cccc(C(=O)O)c1
InChIKey: AQIMGTQPGXDDPP-SFHVURJKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 461.5, ALogP 1.23, HBA 5, HBD 4, PSA 153.11, QED 0.45
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2C[C@H](CCN(CC)CC)SC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: BUSXTPHZLBAFDD-FPOVZHCZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 497.68, ALogP 2.58, HBA 7, HBD 2, PSA 99.18, QED 0.29
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)C(CSCc1ccccc1)=CC(C)(C)N2
InChIKey: MMEYJCDBDLRVJV-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human GR
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 401.58, ALogP 6.88, HBA 3, HBD 1, PSA 21.26, QED 0.49
Compound (SMILES): FC1Cc2cn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)nc2C1F
InChIKey: PSRFKHITIJTTIS-UHFFFAOYSA-N
Target: GABA receptor subunit (SINGLE PROTEIN), Musca domestica
UniProt: Q75NA5
Assay: Displacement of [3H]EBOB from housefly neuronal membrane GABA receptor
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 357.11, ALogP 5.1, HBA 2, HBD 0, PSA 17.82, QED 0.65
Compound (SMILES): CNCCNc1nc2ccccc2nc1Cc1ccccc1
InChIKey: ZHOQMVUHHXOVPS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat liver mitochondria MAOA
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 292.39, ALogP 2.85, HBA 4, HBD 2, PSA 49.84, QED 0.69
Compound (SMILES): CCCC[C@H](NC(=O)O[C@@H]1C(=O)N(C(=O)Oc2ccc(-c3ccccc3)cc2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: XNOLZTQBFMLPNS-ACHDSSIZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K by fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 613.71, ALogP 5.82, HBA 7, HBD 2, PSA 131.11, QED 0.26
Compound (SMILES): CCCC[C@H](NC(=O)O[C@@H]1C(=O)N(C(=O)OCc2ccc(-c3ccccc3)cc2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: OJEBRSNLJRTXLH-QGXKGNFASA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K by fluorescence assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 627.74, ALogP 5.96, HBA 7, HBD 2, PSA 131.11, QED 0.24
Compound (SMILES): CCCC[C@H](NC(=O)O[C@@H]1C(=O)N(C(=O)OCCc2ccccc2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: DBCVBIWNCCLZGI-LJGDZFJRSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K by fluorescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 565.67, ALogP 4.33, HBA 7, HBD 2, PSA 131.11, QED 0.37
Compound (SMILES): O=C(CCc1cccc(NS(=O)(=O)O)c1)NCc1cccc(NS(=O)(=O)O)c1
InChIKey: UWGCDTODPMLETQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 429.48, ALogP 1.36, HBA 5, HBD 5, PSA 161.9, QED 0.38
Compound (SMILES): O=C(CCc1cccc(NS(=O)(=O)O)c1)N1CCc2ccc(NS(=O)(=O)O)cc2C1
InChIKey: FXQBEIAXSVCANH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 455.51, ALogP 1.63, HBA 5, HBD 4, PSA 153.11, QED 0.46
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)C(CSCCc1ccccc1)=CC(C)(C)N2
InChIKey: LRGXRETVCQTMNN-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to human PR
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 415.6, ALogP 6.93, HBA 3, HBD 1, PSA 21.26, QED 0.42
Compound (SMILES): CC1(O)c2cn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)nc2C(F)C1F
InChIKey: OHNXDEFNJJWNIY-UHFFFAOYSA-N
Target: GABA receptor subunit (SINGLE PROTEIN), Musca domestica
UniProt: Q75NA5
Assay: Displacement of [3H]EBOB from housefly neuronal membrane GABA receptor
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 387.13, ALogP 4.77, HBA 3, HBD 1, PSA 38.05, QED 0.72
Compound (SMILES): FC1(F)Cc2cn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)nc2C1
InChIKey: ZHDRYZUBXGVWLJ-UHFFFAOYSA-N
Target: GABA receptor subunit (SINGLE PROTEIN), Musca domestica
UniProt: Q75NA5
Assay: Displacement of [3H]EBOB from housefly neuronal membrane GABA receptor
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 357.11, ALogP 4.93, HBA 2, HBD 0, PSA 17.82, QED 0.66
Compound (SMILES): CCCC[C@H](NC(=O)O[C@@H]1C(=O)N(C(=O)Nc2ccc(C(F)(F)F)cc2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: OWCPERUTCVQATE-RVSNTGDXSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K by fluorescence assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 604.63, ALogP 5.21, HBA 6, HBD 3, PSA 133.91, QED 0.32
Compound (SMILES): CCCC[C@H](NC(=O)O[C@@H]1C(=O)N(C(=O)c2ccc3ccccc3c2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: MZSQQNLITAUFDD-UADAULAISA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K by fluorescence assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 571.67, ALogP 4.95, HBA 6, HBD 2, PSA 121.88, QED 0.26
Compound (SMILES): OC[C@H]1O[C@@H](Oc2cccc3[nH]cc(CCc4ccc5c(c4)OCCO5)c23)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: UKAHIECRXIBHHP-PFKOEMKTSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibitory activity against SGLT2 expressed in CHO-K1 cells
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 457.48, ALogP 0.9, HBA 8, HBD 5, PSA 133.63, QED 0.37
Compound (SMILES): C(=C/c1cncc(OC[C@@H]2CCN2)c1)\c1ccncc1
InChIKey: ZZFNJIRAGPTYIN-YLSAJCSVSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 using 10 uM ATP
Measurement: IC50 = 10870 nM (pChEMBL 4.960000038146973)
Descriptors: MW 267.33, ALogP 2.39, HBA 4, HBD 1, PSA 47.04, QED 0.9
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(NS(=O)(=O)O)cc2CN1C(=O)CCc1ccccc1.N
InChIKey: WMZKSUMCEZXAHJ-FERBBOLQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 64400 nM (pChEMBL 4.190000057220459)
Descriptors: MW 417.49, ALogP 1.53, HBA 4, HBD 3, PSA 115.81, QED 0.62
Compound (SMILES): FC(F)(F)c1cc(Cl)c(-n2cc3c(n2)CC(F)(F)C3(F)F)c(Cl)c1
InChIKey: HRHJLOOWUCHYNB-UHFFFAOYSA-N
Target: GABA receptor subunit (SINGLE PROTEIN), Musca domestica
UniProt: Q75NA5
Assay: Displacement of [3H]EBOB from housefly neuronal membrane GABA receptor
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 393.09, ALogP 5.48, HBA 2, HBD 0, PSA 17.82, QED 0.59
Compound (SMILES): CC1(O)c2cn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)nc2CC1(F)F
InChIKey: UEXNMZMHXMVREM-UHFFFAOYSA-N
Target: GABA receptor subunit (SINGLE PROTEIN), Musca domestica
UniProt: Q75NA5
Assay: Displacement of [3H]EBOB from housefly neuronal membrane GABA receptor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 387.13, ALogP 4.6, HBA 3, HBD 1, PSA 38.05, QED 0.73
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccc2c(c1)Nc1ccccc1S2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CCOC1O
InChIKey: HHNHYEDODWWQEY-XIIWGJLCSA-N
Target: Calpain 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P07384
Assay: Inhibition of isolated human calpain1
Measurement: IC50 = 55.4 nM (pChEMBL 7.260000228881836)
Descriptors: MW 568.74, ALogP 3.72, HBA 7, HBD 5, PSA 128.79, QED 0.24
Compound (SMILES): N[C@@H](COCc1ccccc1)COc1cncc(/C=C/c2ccncc2)c1
InChIKey: XFTPNRUQKBIHDT-BXKJMJEDSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 using 10 uM ATP
Measurement: IC50 = 4040 nM (pChEMBL 5.389999866485596)
Descriptors: MW 361.45, ALogP 3.57, HBA 5, HBD 1, PSA 70.26, QED 0.63
Compound (SMILES): COc1cc(OC2CCOC2)c2c(Nc3ccc(F)c(Cl)c3)ncnc2c1
InChIKey: FSXRNYHLAZAJJI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against EGFR
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 389.81, ALogP 4.34, HBA 6, HBD 1, PSA 65.5, QED 0.7
Compound (SMILES): COc1cc(OC(C)C)c2c(Nc3ccc(F)c(Cl)c3)ncnc2c1
InChIKey: HCOMHAHJQWPWMM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against EGFR
Measurement: IC50 = 8068 nM (pChEMBL 5.090000152587891)
Descriptors: MW 361.8, ALogP 4.96, HBA 5, HBD 1, PSA 56.27, QED 0.7
Compound (SMILES): CCCC[C@H](NC(=O)O[C@@H]1C(=O)N(Cc2ccccc2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: GWFUIJNCNCDRME-JHMXWDHMSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K by fluorescence assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 507.63, ALogP 4.16, HBA 5, HBD 2, PSA 104.81, QED 0.44
Compound (SMILES): CCCC[C@H](NC(=O)O[C@@H]1C(=O)N(C(=O)NCCc2ccccc2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: GLOXJFDTZQXOJP-LJGDZFJRSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K by fluorescence assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 564.68, ALogP 3.91, HBA 6, HBD 3, PSA 133.91, QED 0.33
Compound (SMILES): COc1ccc(Cc2c[nH]c3cccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c23)cc1F
InChIKey: YSCIZVGFBZHDGZ-MIUGBVLSSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibitory activity against SGLT2 expressed in CHO-K1 cells
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 433.43, ALogP 1.09, HBA 7, HBD 5, PSA 124.4, QED 0.39
Compound (SMILES): CCOc1ccc(Cc2c[nH]c3cccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c23)cc1
InChIKey: RWOQWPLZGFCYHQ-DODNOZFWSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibitory activity against SGLT2 expressed in CHO-K1 cells
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 429.47, ALogP 1.34, HBA 7, HBD 5, PSA 124.4, QED 0.38
Compound (SMILES): CCCC[C@H](NC(=O)O[C@@H]1C(=O)N(C(=O)c2ccccc2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: DESIODPKNCTHKC-WNOPAQSVSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K by fluorescence assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 521.61, ALogP 3.8, HBA 6, HBD 2, PSA 121.88, QED 0.36
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)COc1ccc2c(c1)Nc1ccccc1S2)C(C)C)C(=O)N[C@H]1CCOC1O
InChIKey: NTZYOTXUVHBKSM-WRWPVUBQSA-N
Target: Calpain 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P07384
Assay: Inhibition of isolated human calpain1
Measurement: IC50 = 75.9 nM (pChEMBL 7.119999885559082)
Descriptors: MW 570.71, ALogP 3.17, HBA 8, HBD 5, PSA 138.02, QED 0.24
Compound (SMILES): CCC(C)(Cc1ccc(OCCCOc2ccc(Oc3ccc(F)cc3)cc2Cl)cc1)C(=O)O
InChIKey: SGYYFIRXDUVJLR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human PPAR alpha
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 486.97, ALogP 7.16, HBA 4, HBD 1, PSA 64.99, QED 0.27
Compound (SMILES): OC[C@H]1O[C@@H](Oc2cccc3[nH]cc(Cc4ccc(-c5ccccc5)cc4)c23)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: WHIJALZOCQDRDN-UIKHAHSZSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibitory activity against SGLT2 expressed in CHO-K1 cells
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 461.51, ALogP 2.6, HBA 6, HBD 5, PSA 115.17, QED 0.3
Compound (SMILES): OC[C@H]1O[C@@H](Oc2cccc3[nH]cc(Cc4ccc(-c5ccccc5)c(F)c4)c23)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: WLCPFLRMTKFILZ-UIKHAHSZSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibitory activity against SGLT2 expressed in CHO-K1 cells
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 479.5, ALogP 2.74, HBA 6, HBD 5, PSA 115.17, QED 0.29
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(NS(=O)(=O)O)cc1)NC(=O)OC(C)(C)C
InChIKey: SQRHYYPEUFLSML-LBPRGKRZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 80100 nM (pChEMBL 4.099999904632568)
Descriptors: MW 373.43, ALogP 1.08, HBA 5, HBD 4, PSA 133.83, QED 0.55
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(NS(=O)(=O)O)cc2CN1C(=O)CCc1cccc(NS(=O)(=O)O)c1
InChIKey: VXWOHWHCMDFHJS-SFHVURJKSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of HCPTPA
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 512.57, ALogP 0.75, HBA 6, HBD 5, PSA 182.21, QED 0.32
Compound (SMILES): CCCC[C@H](NC(=O)O[C@@H]1C(=O)N(S(=O)(=O)c2ccccc2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: WATLCBQXXQNQHM-WNOPAQSVSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K by fluorescence assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 557.67, ALogP 3.34, HBA 7, HBD 2, PSA 138.95, QED 0.4
Compound (SMILES): CCC(CC)(Cc1ccc(OCCCOc2ccc(Oc3ccc(F)cc3)cc2Cl)cc1)C(=O)O
InChIKey: BQEHYSRPYVMYQA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human PPAR alpha
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 500.99, ALogP 7.55, HBA 4, HBD 1, PSA 64.99, QED 0.25
Compound (SMILES): O=C(O)C(Cc1ccc(OCCCOc2ccc(Oc3ccc(F)cc3)cc2Cl)cc1)C1CCC1
InChIKey: GNUXGVDZLWXMPV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human PPAR alpha
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 498.98, ALogP 7.16, HBA 4, HBD 1, PSA 64.99, QED 0.27
Compound (SMILES): N[C@H](COc1cncc(/C=C/c2ccncc2)c1)Cc1c[nH]c2ccccc12
InChIKey: SGHXFHRRWFLILP-XJDXJNMNSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 using 10 uM ATP
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 370.46, ALogP 4.08, HBA 4, HBD 2, PSA 76.82, QED 0.51
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1ccccc1Cn1ccc2ncnc-2c1
InChIKey: JVLZPWRUQPAZFP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR-2 using 2 uM ATP by HTRF assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 372.38, ALogP 3.41, HBA 6, HBD 1, PSA 78.27, QED 0.59
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(NS(=O)(=O)O)cc2CN1C(=O)OC(C)(C)C
InChIKey: PPSSYXOFPICMQD-ZDUSSCGKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 42500 nM (pChEMBL 4.369999885559082)
Descriptors: MW 385.44, ALogP 1.31, HBA 5, HBD 3, PSA 125.04, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)O
InChIKey: XGJGWYRHLPSMLW-IRXDYDNUSA-N
Target: Calpain 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P07384
Assay: Inhibition of isolated human calpain1
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 378.47, ALogP 2.94, HBA 4, HBD 3, PSA 104.73, QED 0.58
Compound (SMILES): CCCC[C@H](NC(=O)O[C@@H]1C(=O)N(C(=O)Cc2ccccc2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: MGLRRRHJJHGHTM-UVWWXKGLSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K by fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 535.64, ALogP 3.72, HBA 6, HBD 2, PSA 121.88, QED 0.42
Compound (SMILES): CC(C)c1ccc(Nc2nnc(-c3cccc4cnccc34)c3ccccc23)cc1
InChIKey: KLMWNHGQBUQQJM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 390.49, ALogP 6.71, HBA 4, HBD 1, PSA 50.7, QED 0.37
Compound (SMILES): FC(F)(Cl)Oc1ccc(Nc2nnc(-c3cccc4cnccc34)c3ccccc23)cc1
InChIKey: CWKWKGIQPLPTST-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 448.86, ALogP 6.76, HBA 5, HBD 1, PSA 59.93, QED 0.3
Compound (SMILES): OC[C@H]1O[C@@H](Oc2cccc3[nH]cc(CCc4ccc5ccccc5c4)c23)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: KOBLLUJNYLNPMB-XDXGNBCUSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibitory activity against SGLT2 expressed in CHO-K1 cells
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 449.5, ALogP 2.29, HBA 6, HBD 5, PSA 115.17, QED 0.31
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cc(F)ccc4O)c3O)nc2c1
InChIKey: DYRLXWPGPHQSRF-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to factor 7a
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 478.44, ALogP 3.37, HBA 6, HBD 7, PSA 193.61, QED 0.16
Compound (SMILES): CCCC[C@H](NC(=O)O[C@@H]1C(=O)N(C(=O)Oc2ccccc2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: UHLNNOZLPDBKMK-WNOPAQSVSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K by fluorescence assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 537.61, ALogP 4.15, HBA 7, HBD 2, PSA 131.11, QED 0.44
Compound (SMILES): Cc1cccc(Nc2nnc(-c3cccc4cnccc34)c3ccccc23)c1
InChIKey: KGVVWWXTGNZBAX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 362.44, ALogP 5.9, HBA 4, HBD 1, PSA 50.7, QED 0.43
Compound (SMILES): CC[C@@](C)(Cc1ccc(OCCCOc2ccc3c(c2)OC(C)(C)C=C3c2cccc(C(F)(F)F)c2)cc1)C(=O)O
InChIKey: DIHQIJDSDBQRKU-YTTGMZPUSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation by human PPAR alpha in COS1 cells
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 568.63, ALogP 8.2, HBA 4, HBD 1, PSA 64.99, QED 0.24
Compound (SMILES): CC1CCc2nn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)cc21
InChIKey: KHYPPUBLNCEADC-UHFFFAOYSA-N
Target: GABA receptor subunit (SINGLE PROTEIN), Musca domestica
UniProt: Q75NA5
Assay: Displacement of [3H]EBOB from housefly neuronal membrane GABA receptor
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 335.16, ALogP 5.25, HBA 2, HBD 0, PSA 17.82, QED 0.7
Compound (SMILES): CCCC[C@H](NC(=O)O[C@@H]1C(=O)N(C(=O)Nc2ccc(C(F)(F)F)cc2)CC1(C)C)C(=O)C(=O)Nc1cc[nH]n1
InChIKey: PTNBWGAJLBFPEI-QFBILLFUSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K by fluorescence assay
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 566.54, ALogP 3.69, HBA 7, HBD 4, PSA 162.59, QED 0.34
Compound (SMILES): CCCC[C@H](NC(=O)O[C@@H]1C(=O)N(C(=O)c2nc3ccccc3s2)CC1(C)C)C(=O)C(=O)Nc1cc[nH]n1
InChIKey: YYMVVRDPBXFOTR-HNAYVOBHSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K by fluorescence assay
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 540.6, ALogP 2.89, HBA 9, HBD 3, PSA 163.45, QED 0.28
Compound (SMILES): CCCC[C@H](NC(=O)O[C@@H]1C(=O)N(C(=O)c2nnc(C(F)(F)F)s2)CC1(C)C)C(=O)C(=O)Nc1cc[nH]n1
InChIKey: LECXOAIUCLJFBA-GXFFZTMASA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 559.53, ALogP 2.15, HBA 10, HBD 3, PSA 176.34, QED 0.31
Compound (SMILES): O=C1CCc2nn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)cc21
InChIKey: FYCKIQFGPNGXJP-UHFFFAOYSA-N
Target: GABA receptor subunit (SINGLE PROTEIN), Musca domestica
UniProt: Q75NA5
Assay: Displacement of [3H]EBOB from housefly neuronal membrane GABA receptor
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 335.11, ALogP 4.33, HBA 3, HBD 0, PSA 34.89, QED 0.78
Compound (SMILES): c1ccc(Cc2nc3ccccc3nc2NCCN2CCOCC2)cc1
InChIKey: JEKWAIMSNCODJF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat liver mitochondria MAOA
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 348.45, ALogP 2.96, HBA 5, HBD 1, PSA 50.28, QED 0.74
Compound (SMILES): Clc1ccc(Cc2nc3ccccc3nc2NCCN2CCOCC2)cc1
InChIKey: LXJIOCKVHAKFOL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat liver mitochondria MAOA
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 382.9, ALogP 3.62, HBA 5, HBD 1, PSA 50.28, QED 0.71
Compound (SMILES): Clc1cc2nc(Cc3ccccc3)c(NCCN3CCOCC3)nc2cc1Cl
InChIKey: URLRPVSNQLJETR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat liver mitochondria MAOA
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 417.34, ALogP 4.27, HBA 5, HBD 1, PSA 50.28, QED 0.65
Compound (SMILES): OCCNc1nc2ccccc2nc1Cc1ccccc1
InChIKey: SNVOYVYEVPVVNG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat liver mitochondria MAOA
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 279.34, ALogP 2.62, HBA 4, HBD 2, PSA 58.04, QED 0.75
Compound (SMILES): FC(F)(F)c1cc(Cl)c(-n2cc3c(n2)C(F)(F)CC3(F)F)c(Cl)c1
InChIKey: NZZXAIIKADTYMJ-UHFFFAOYSA-N
Target: GABA receptor subunit (SINGLE PROTEIN), Musca domestica
UniProt: Q75NA5
Assay: Displacement of [3H]EBOB from housefly neuronal membrane GABA receptor
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 393.09, ALogP 5.79, HBA 2, HBD 0, PSA 17.82, QED 0.56
Compound (SMILES): FC1CCc2cn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)nc21
InChIKey: AOVZEJRHIVGBCA-UHFFFAOYSA-N
Target: GABA receptor subunit (SINGLE PROTEIN), Musca domestica
UniProt: Q75NA5
Assay: Displacement of [3H]EBOB from housefly neuronal membrane GABA receptor
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 339.12, ALogP 5.15, HBA 2, HBD 0, PSA 17.82, QED 0.66
Compound (SMILES): FC1Cc2nn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)cc2C1(F)F
InChIKey: BSYLJJWKPMXDCA-UHFFFAOYSA-N
Target: GABA receptor subunit (SINGLE PROTEIN), Musca domestica
UniProt: Q75NA5
Assay: Displacement of [3H]EBOB from housefly neuronal membrane GABA receptor
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 375.1, ALogP 5.18, HBA 2, HBD 0, PSA 17.82, QED 0.63
Compound (SMILES): NNc1nc2ccccc2nc1Cc1ccccc1
InChIKey: VVXTVQMXZGMAAH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat liver mitochondria MAOA
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 250.31, ALogP 2.51, HBA 4, HBD 2, PSA 63.83, QED 0.55
Compound (SMILES): NNc1nc2ccccc2nc1Cc1ccc(Cl)cc1
InChIKey: SMGDWLQUFKXCFA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat liver mitochondria MAOA
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 284.75, ALogP 3.16, HBA 4, HBD 2, PSA 63.83, QED 0.57
Compound (SMILES): NNc1nc2cc(Cl)c(Cl)cc2nc1Cc1ccccc1
InChIKey: UMCSOEDKYUEPEK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat liver mitochondria MAOA
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 319.2, ALogP 3.81, HBA 4, HBD 2, PSA 63.83, QED 0.57
Compound (SMILES): CCCC[C@H](NC(=O)O[C@@H]1C(=O)N(C(=O)c2ccno2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: NGSRRUWCODUIPK-PLMTUMEDSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K by fluorescence assay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 512.56, ALogP 2.78, HBA 8, HBD 2, PSA 147.91, QED 0.36
Compound (SMILES): CCCC[C@H](NC(=O)O[C@@H]1C(=O)N(C(=O)c2cccnc2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: ONBHKIJPHBOPAS-RZFNWQHOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K by fluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 522.6, ALogP 3.19, HBA 7, HBD 2, PSA 134.77, QED 0.36
Compound (SMILES): CCCC[C@H](NC(=O)O[C@@H]1C(=O)N(C(=O)Nc2c(C)noc2C)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: JBAPSUGYURPCRH-NIJIEXERSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K by fluorescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 555.63, ALogP 3.79, HBA 8, HBD 3, PSA 159.94, QED 0.37
Compound (SMILES): FC(F)(F)c1cc(Cl)c(-n2cc3c(n2)CCC3)c(Cl)c1
InChIKey: NDVGZMNSCFPVKF-UHFFFAOYSA-N
Target: GABA receptor subunit (SINGLE PROTEIN), Musca domestica
UniProt: Q75NA5
Assay: Displacement of [3H]EBOB from housefly neuronal membrane GABA receptor
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 321.13, ALogP 4.69, HBA 2, HBD 0, PSA 17.82, QED 0.75
Compound (SMILES): O=C(c1ccc(-c2cc(-c3c[nH]nc3-c3ccccn3)ccn2)cc1)N1CCOCC1
InChIKey: QNHAITJWPXBVCD-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Displacement of rhodamine green fluorescently labeled ATP from recombinant GST-ALK5 by FP assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 411.47, ALogP 3.67, HBA 5, HBD 1, PSA 84, QED 0.55
Compound (SMILES): O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2cc(Cl)c(Cl)cc2o1
InChIKey: JFLDPXNTPNHXDV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHr1 expressed in IMR32 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 475.33, ALogP 4.22, HBA 6, HBD 1, PSA 81.01, QED 0.61
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: QTWWWOBSQULXHE-MTVPJWGZSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [125I]hPP from human NPY4 receptor expressed in CHO cells
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 1538.83
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: DRBRBJSYRQHXHE-TWUBVJIJSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [125I]hPP from human NPY4 receptor expressed in CHO cells
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 2299.73
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)Nc1ccc2nn(CCN3CC[C@H](O)C3)cc2c1
InChIKey: FKEHSKGAWARCKO-QFIPXVFZSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHr1 expressed in IMR32 (I3.4.2) cells
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 457.53, ALogP 4.54, HBA 6, HBD 3, PSA 91.65, QED 0.38
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(NCc2cc(F)c(S(=O)(=O)C(F)(F)F)c(F)c2)cc1
InChIKey: STYDNQYWYXYYBA-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin from human GHS receptor expressed in CHOK cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 487.45, ALogP 4.05, HBA 7, HBD 3, PSA 123.99, QED 0.45
Compound (SMILES): CCc1ccccc1C1(Br)C(=O)c2ccccc2C1=O
InChIKey: JVTFTZVXZFAXFU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 expressed in Escherichia coli JM109
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 329.19, ALogP 3.92, HBA 2, HBD 0, PSA 34.14, QED 0.62