lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCCNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)CN(CCC=C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O
InChIKey: OIPYZIFNMCFHOP-DZUOILHNSA-N
Target: SHC-transforming protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29353
Assay: Displacement of FITC-tagged NH-(CH2)4-CO-phospho-tyrosine-glutamine-glycine-leucine-serine-amide from Shc Src homology 2 domain by fluorescence anisotropy competition assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 795.83, ALogP -0.94, HBA 10, HBD 9, PSA 295.89, QED 0.03
Compound (SMILES): C=CCNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O
InChIKey: MDFCQEHOLKPTOW-FKBYEOEOSA-N
Target: SHC-transforming protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29353
Assay: Displacement of FITC-tagged NH-(CH2)4-CO-phospho-tyrosine-glutamine-glycine-leucine-serine-amide from Shc Src homology 2 domain by fluorescence anisotropy competition assay
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 640.63, ALogP -1.1, HBA 8, HBD 8, PSA 255.35, QED 0.07
Compound (SMILES): C=CCNC(=O)[C@H](CC(C)C)N(CC=C)C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O
InChIKey: NXMBVXSWGXXGQY-SDHOMARFSA-N
Target: SHC-transforming protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29353
Assay: Displacement of FITC-tagged NH-(CH2)4-CO-phospho-tyrosine-glutamine-glycine-leucine-serine-amide from Shc Src homology 2 domain by fluorescence anisotropy competition assay
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 680.7, ALogP -0.2, HBA 8, HBD 7, PSA 246.56, QED 0.07
Compound (SMILES): C=CCNC(=O)[C@H](CC(C)C)NC(=O)CN(CC=C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O
InChIKey: JJWOLPSRNVYMKH-SDHOMARFSA-N
Target: SHC-transforming protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29353
Assay: Displacement of FITC-tagged NH-(CH2)4-CO-phospho-tyrosine-glutamine-glycine-leucine-serine-amide from Shc Src homology 2 domain by fluorescence anisotropy competition assay
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 680.7, ALogP -0.2, HBA 8, HBD 7, PSA 246.56, QED 0.07
Compound (SMILES): C=CCCNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O
InChIKey: LHKDWKWPZMAUHC-VABKMULXSA-N
Target: SHC-transforming protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29353
Assay: Displacement of FITC-tagged NH-(CH2)4-CO-phospho-tyrosine-glutamine-glycine-leucine-serine-amide from Shc Src homology 2 domain by fluorescence anisotropy competition assay
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 654.66, ALogP -0.7, HBA 8, HBD 8, PSA 255.35, QED 0.05
Compound (SMILES): C=CCCNC(=O)[C@H](CC(C)C)N(CCC=C)C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O
InChIKey: IVFFFSNXAIYOLH-QKDODKLFSA-N
Target: SHC-transforming protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29353
Assay: Displacement of FITC-tagged NH-(CH2)4-CO-phospho-tyrosine-glutamine-glycine-leucine-serine-amide from Shc Src homology 2 domain by fluorescence anisotropy competition assay
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 708.75, ALogP 0.58, HBA 8, HBD 7, PSA 246.56, QED 0.05
Compound (SMILES): C=CCCNC(=O)[C@H](CC(C)C)NC(=O)CN(CCC=C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O
InChIKey: WWWLTAPGKPIGQV-QKDODKLFSA-N
Target: SHC-transforming protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29353
Assay: Displacement of FITC-tagged NH-(CH2)4-CO-phospho-tyrosine-glutamine-glycine-leucine-serine-amide from Shc Src homology 2 domain by fluorescence anisotropy competition assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 708.75, ALogP 0.58, HBA 8, HBD 7, PSA 246.56, QED 0.05
Compound (SMILES): OC(CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2CCC1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F
InChIKey: GUUGXBLNGYDANT-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP-mediated transfer of [3H]cholesteryl ester from HDL donar particles to LDL acceptor particles
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 597.45, ALogP 7.91, HBA 4, HBD 1, PSA 41.93, QED 0.27
Compound (SMILES): O[C@@H](CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2CC[C@@H]1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F
InChIKey: GUUGXBLNGYDANT-GGAORHGYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human plasma-derived CETP activity by scintillation proximity assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 597.45, ALogP 7.91, HBA 4, HBD 1, PSA 41.93, QED 0.27
Compound (SMILES): CCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)C[C@H]1CC
InChIKey: CMSGWTNRGKRWGS-NQIIRXRSSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesterol ester transfer after 4 hrs by microemulsion based fluorescence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 600.48, ALogP 8.2, HBA 4, HBD 0, PSA 59.08, QED 0.32
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCNCCCNCCCNCCCCNCCCN)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: OJEUILXYQKMZFF-CBSNUYFOSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at human recombinant NTS1 receptor expressed in HEK293 cells assessed as stimulation of Ca2+ mobilization
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 1173.6
Compound (SMILES): CN[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cccc2cc[nH]c12)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C
InChIKey: ATSPSFUHQKFBTB-DOUURKCASA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Binding affinity to human recombinant NTS1 in HEK293T cells by competitive binding assay
Measurement: Kd = 1.55 nM (pChEMBL 8.8100004196167)
Descriptors: MW 826.06, ALogP 0.59, HBA 9, HBD 10, PSA 292.25, QED 0.04
Compound (SMILES): CCCOCCOc1nc(-c2ccc(C(=O)O)cc2)sc1C
InChIKey: BOONCUCOMIPBJA-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Agonist activity at RARbeta2 expressed in mouse NIH3T3 cells by R-SAT assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 321.4, ALogP 3.62, HBA 5, HBD 1, PSA 68.65, QED 0.75
Compound (SMILES): CCCCOCCOc1nc(-c2ccc(C(=O)O)cc2)sc1C
InChIKey: SSPMOLOIDUBZFG-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Agonist activity at RARbeta2 expressed in mouse NIH3T3 cells by R-SAT assay
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 335.43, ALogP 4.01, HBA 5, HBD 1, PSA 68.65, QED 0.7
Compound (SMILES): CCCCCCCc1cnc(-c2ccc(C(=O)O)cc2)nc1
InChIKey: OJBZABCNFYYKGZ-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Agonist activity at RARbeta2 expressed in mouse NIH3T3 cells by R-SAT assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 298.39, ALogP 4.35, HBA 3, HBD 1, PSA 63.08, QED 0.74
Compound (SMILES): CCCCCCNC(=O)COc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIKey: XHVXHZSQTWQXRV-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Agonist activity at RARbeta2 expressed in mouse NIH3T3 cells by R-SAT assay
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 355.43, ALogP 4.13, HBA 3, HBD 2, PSA 75.63, QED 0.63
Compound (SMILES): CCCCCCCCOc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIKey: YNBBQLUKHHSKPW-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Agonist activity at RARbeta2 expressed in mouse NIH3T3 cells by R-SAT assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 326.44, ALogP 5.79, HBA 2, HBD 1, PSA 46.53, QED 0.56
Compound (SMILES): CCCCCCCOc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIKey: BDDYPNQQJHNKSC-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Agonist activity at RARbeta2 expressed in mouse NIH3T3 cells by R-SAT assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 312.41, ALogP 5.4, HBA 2, HBD 1, PSA 46.53, QED 0.63
Compound (SMILES): C=C(C)C1CC=C(C=O)CC1
InChIKey: RUMOYJJNUMEFDD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat recombinant TRPA1 receptor expressed in HEK293 cells assessed as increase in intracellular calcium concentration by fluorimetric test
Measurement: EC50 = 19498.45 nM (pChEMBL 4.710000038146973)
Descriptors: MW 150.22, ALogP 2.49, HBA 1, HBD 0, PSA 17.07, QED 0.44
Compound (SMILES): CC(C)CCC(=O)c1ccoc1
InChIKey: LVHLZMUFIYAEQB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat recombinant TRPA1 receptor expressed in HEK293 cells assessed as increase in intracellular calcium concentration by fluorimetric test
Measurement: EC50 = 40738.03 nM (pChEMBL 4.389999866485596)
Descriptors: MW 166.22, ALogP 2.9, HBA 2, HBD 0, PSA 30.21, QED 0.64
Compound (SMILES): CNS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)c(F)c2)cc1
InChIKey: QAQMVXLRAKCXMR-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of microtubule-stimulated recombinant Eg5 assessed as inhibition ATP hydrolysis by luminescent kinase assay
Measurement: IC50 = 4610 nM (pChEMBL 5.340000152587891)
Descriptors: MW 333.31, ALogP 3.42, HBA 2, HBD 1, PSA 46.17, QED 0.88
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)c(F)c2)cc1
InChIKey: HACVYYVRDOWAMK-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of microtubule-stimulated recombinant Eg5 assessed as inhibition ATP hydrolysis by luminescent kinase assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 347.33, ALogP 3.76, HBA 2, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): C[S+]([O-])c1ccc(-c2ccc(C(F)(F)F)c(F)c2)cc1
InChIKey: CTFMKGINGJBPHE-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of microtubule-stimulated recombinant Eg5 assessed as inhibition ATP hydrolysis by luminescent kinase assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 302.29, ALogP 4.25, HBA 1, HBD 0, PSA 23.06, QED 0.6
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)c(F)c2)cc1
InChIKey: HGZIXINIPHARPS-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of microtubule-stimulated recombinant Eg5 assessed as inhibition ATP hydrolysis by luminescent kinase assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 318.29, ALogP 3.92, HBA 2, HBD 0, PSA 34.14, QED 0.79
Compound (SMILES): CCS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)c(F)c2)cc1
InChIKey: GNWNUHCMWVZIFN-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of microtubule-stimulated recombinant Eg5 assessed as inhibition ATP hydrolysis by luminescent kinase assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 332.32, ALogP 4.31, HBA 2, HBD 0, PSA 34.14, QED 0.79
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccc(C(F)(F)F)c(F)c2)cc1
InChIKey: WJNQVSYRAGUPER-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of microtubule-stimulated recombinant Eg5 assessed as inhibition ATP hydrolysis by luminescent kinase assay
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 333.31, ALogP 3.88, HBA 2, HBD 1, PSA 46.17, QED 0.87
Compound (SMILES): Cc1cc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)n[nH]1
InChIKey: JLMNPTOCKBOBJT-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha by FRET assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 528.02, ALogP 7.49, HBA 3, HBD 1, PSA 41.15, QED 0.21
Compound (SMILES): COC(=O)c1cc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)no1
InChIKey: UMYHRDJPCVNPPU-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha by FRET assay
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 573.01, ALogP 7.24, HBA 6, HBD 0, PSA 64.8, QED 0.13
Compound (SMILES): C[C@@]12CC[C@@H]3[C@@](CC[C@H]4[C@@]3(C)CCC[C@@]4(C)C(=O)O)(C[C@H]1O)C2
InChIKey: LXNQITSPGGEHPV-DONSJTAYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human activated Factor X using S-2765 as substrate incubated for 15 mins followed by substrate addition and measured after 1 hr by chromogenic assay
Measurement: Ki = 27558 nM (pChEMBL 4.559999942779541)
Descriptors: MW 320.47, ALogP 4.23, HBA 2, HBD 2, PSA 57.53, QED 0.76
Compound (SMILES): CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C[C@H]4O
InChIKey: LOYIJAYETWCBAJ-QIVLDXRCSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: IC50 = 12730.8 nM (pChEMBL 4.889999866485596)
Descriptors: MW 348.53, ALogP 4.71, HBA 3, HBD 1, PSA 46.53, QED 0.73
Compound (SMILES): COCCNC1c2ccccc2CCC1c1ccsc1
InChIKey: XFZOACPROGGFGC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]FK33824 from human cloned mu opioid receptor
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 287.43, ALogP 3.76, HBA 3, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): C=C(CSc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: AAAUCJJEASDVLN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta
Measurement: EC50 = 54.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 428.5, ALogP 5.92, HBA 4, HBD 1, PSA 46.53, QED 0.4
Compound (SMILES): C=C(CCc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: HEPNXVIVFIGYLC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta
Measurement: EC50 = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 410.46, ALogP 5.76, HBA 3, HBD 1, PSA 46.53, QED 0.42
Compound (SMILES): C=C(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(Cl)c1
InChIKey: CZANTYMUAZYQTH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta
Measurement: EC50 = 46.7 nM (pChEMBL 7.329999923706055)
Descriptors: MW 432.85, ALogP 5.55, HBA 4, HBD 1, PSA 55.76, QED 0.42
Compound (SMILES): C=C(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C(F)(F)F)c1
InChIKey: JZCYMNRFKOYDOR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 466.4, ALogP 5.91, HBA 4, HBD 1, PSA 55.76, QED 0.28
Compound (SMILES): C=C(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(OC)c1
InChIKey: XPXWHWUHZHEEJA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 428.43, ALogP 4.9, HBA 5, HBD 1, PSA 64.99, QED 0.43
Compound (SMILES): COCc1ccoc1C(=O)N(c1ccc(OC)cc1OC)C(C(=O)NC[C@@H](C)O)c1ccccc1F
InChIKey: FPGMKZRKIUKJOT-ADRQNKRLSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human recombinant C5a receptor in HEK cells assessed as inhibition of C5a-induced calcium mobilization
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 500.52, ALogP 3.47, HBA 7, HBD 2, PSA 110.47, QED 0.41
Compound (SMILES): COc1ccc(N(C(=O)c2occc2Cl)C(C(=O)NC[C@@H](C)O)c2ccccc2F)c(OC)c1
InChIKey: VDSCLGPCJYTMEO-CKAQCJTGSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human recombinant C5a receptor in HEK cells assessed as inhibition of C5a-induced calcium mobilization
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 490.92, ALogP 3.97, HBA 6, HBD 2, PSA 101.24, QED 0.47
Compound (SMILES): COc1ccc(N(C(=O)c2ccoc2Cl)C(C(=O)NC[C@@H](C)O)c2ccccc2F)c(OC)c1
InChIKey: UBCLFGRFYAFENF-CKAQCJTGSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human recombinant C5a receptor in HEK cells assessed as inhibition of C5a-induced calcium mobilization
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 490.92, ALogP 3.97, HBA 6, HBD 2, PSA 101.24, QED 0.47
Compound (SMILES): COc1ccc(N(C(=O)c2occc2CN(C)C)C(C(=O)NC[C@@H](C)O)c2ccccc2F)c(OC)c1
InChIKey: AZNZYQZNZJASCI-BPNWFJGMSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human recombinant C5a receptor in HEK cells assessed as inhibition of C5a-induced calcium mobilization
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 513.57, ALogP 3.38, HBA 7, HBD 2, PSA 104.48, QED 0.41
Compound (SMILES): COc1ccc(-c2coc3ccc(-c4nnc(SCc5cccc(C(F)(F)F)c5)o4)cc23)cc1
InChIKey: KPFRWRFOYRGYFH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 482.48, ALogP 7.47, HBA 6, HBD 0, PSA 61.29, QED 0.23
Compound (SMILES): COc1ccc(-c2coc3ccc(-c4nnc(SCc5cccc(C#N)c5)o4)cc23)cc1
InChIKey: HEPWXBRJTLKQBU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 439.5, ALogP 6.32, HBA 7, HBD 0, PSA 85.08, QED 0.29
Compound (SMILES): COc1ccc(-n2cnc3ccc(-c4nnc(SCc5ccc(OC)c(C(F)(F)F)c5)o4)cc32)cc1
InChIKey: HVPHLKUJBGTVKV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 512.51, ALogP 6.4, HBA 8, HBD 0, PSA 75.2, QED 0.23
Compound (SMILES): COc1ccc(-n2cnc3ccc(-c4nnc(SCc5cccc(C(F)(F)F)c5)o4)cc32)cc1
InChIKey: NXAFWNNUIPXKKL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 482.49, ALogP 6.4, HBA 7, HBD 0, PSA 65.97, QED 0.26
Compound (SMILES): CCN(CC(=O)N[C@@H](CC(C)C)C(N)=O)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O
InChIKey: DOANHXCMSATGBJ-ACRUOGEOSA-N
Target: SHC-transforming protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29353
Assay: Displacement of FITC-tagged NH-(CH2)4-CO-phospho-tyrosine-glutamine-glycine-leucine-serine-amide from Shc Src homology 2 domain by fluorescence anisotropy competition assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 628.62, ALogP -1.18, HBA 8, HBD 7, PSA 260.55, QED 0.1
Compound (SMILES): CCCN(CC(=O)N[C@@H](CC(C)C)C(N)=O)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O
InChIKey: SAKPWDRJMBGKNH-FKBYEOEOSA-N
Target: SHC-transforming protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29353
Assay: Displacement of FITC-tagged NH-(CH2)4-CO-phospho-tyrosine-glutamine-glycine-leucine-serine-amide from Shc Src homology 2 domain by fluorescence anisotropy competition assay
Measurement: IC50 = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 642.65, ALogP -0.79, HBA 8, HBD 7, PSA 260.55, QED 0.09
Compound (SMILES): C=CCN(CC(=O)N[C@@H](CC(C)C)C(N)=O)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O
InChIKey: MFCYQTIQISAEKB-FKBYEOEOSA-N
Target: SHC-transforming protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29353
Assay: Displacement of FITC-tagged NH-(CH2)4-CO-phospho-tyrosine-glutamine-glycine-leucine-serine-amide from Shc Src homology 2 domain by fluorescence anisotropy competition assay
Measurement: IC50 = 26600 nM (pChEMBL 4.579999923706055)
Descriptors: MW 640.63, ALogP -1.01, HBA 8, HBD 7, PSA 260.55, QED 0.07
Compound (SMILES): CCCCN(CC(=O)N[C@@H](CC(C)C)C(N)=O)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O
InChIKey: PXBASULHDNOLSM-VABKMULXSA-N
Target: SHC-transforming protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29353
Assay: Displacement of FITC-tagged NH-(CH2)4-CO-phospho-tyrosine-glutamine-glycine-leucine-serine-amide from Shc Src homology 2 domain by fluorescence anisotropy competition assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 656.67, ALogP -0.4, HBA 8, HBD 7, PSA 260.55, QED 0.09
Compound (SMILES): C=CCCN(CC(=O)N[C@@H](CC(C)C)C(N)=O)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O
InChIKey: GZBFJKZTCKIPQQ-VABKMULXSA-N
Target: SHC-transforming protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29353
Assay: Displacement of FITC-tagged NH-(CH2)4-CO-phospho-tyrosine-glutamine-glycine-leucine-serine-amide from Shc Src homology 2 domain by fluorescence anisotropy competition assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 654.66, ALogP -0.62, HBA 8, HBD 7, PSA 260.55, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N(CC(=O)N[C@@H](CC(C)C)C(N)=O)Cc1ccccc1
InChIKey: MXVIMDQAUSLJIO-GSDHBNRESA-N
Target: SHC-transforming protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29353
Assay: Displacement of FITC-tagged NH-(CH2)4-CO-phospho-tyrosine-glutamine-glycine-leucine-serine-amide from Shc Src homology 2 domain by fluorescence anisotropy competition assay
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 690.69, ALogP 0, HBA 8, HBD 7, PSA 260.55, QED 0.1
Compound (SMILES): CC#CCN(CC(=O)N[C@@H](CC(C)C)C(N)=O)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O
InChIKey: ZXVLUAGHMHZXSY-VABKMULXSA-N
Target: SHC-transforming protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29353
Assay: Displacement of FITC-tagged NH-(CH2)4-CO-phospho-tyrosine-glutamine-glycine-leucine-serine-amide from Shc Src homology 2 domain by fluorescence anisotropy competition assay
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 652.64, ALogP -1.18, HBA 8, HBD 7, PSA 260.55, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N(CCC(C)C)CC(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: LHKSHZDEESGOCR-HJOGWXRNSA-N
Target: SHC-transforming protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29353
Assay: Displacement of FITC-tagged NH-(CH2)4-CO-phospho-tyrosine-glutamine-glycine-leucine-serine-amide from Shc Src homology 2 domain by fluorescence anisotropy competition assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 670.7, ALogP -0.15, HBA 8, HBD 7, PSA 260.55, QED 0.09
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N(CCCCF)CC(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: HMXVTNUXDWSFKK-VABKMULXSA-N
Target: SHC-transforming protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29353
Assay: Displacement of FITC-tagged NH-(CH2)4-CO-phospho-tyrosine-glutamine-glycine-leucine-serine-amide from Shc Src homology 2 domain by fluorescence anisotropy competition assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 674.66, ALogP -0.45, HBA 8, HBD 7, PSA 260.55, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N(CCCC(F)(F)F)CC(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: LHOJMECKNGQDHQ-FKBYEOEOSA-N
Target: SHC-transforming protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29353
Assay: Displacement of FITC-tagged NH-(CH2)4-CO-phospho-tyrosine-glutamine-glycine-leucine-serine-amide from Shc Src homology 2 domain by fluorescence anisotropy competition assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 710.64, ALogP 0.14, HBA 8, HBD 7, PSA 260.55, QED 0.09
Compound (SMILES): COCCN(CC(=O)N[C@@H](CC(C)C)C(N)=O)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O
InChIKey: KBYUSMOVDJXUMW-FKBYEOEOSA-N
Target: SHC-transforming protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29353
Assay: Displacement of FITC-tagged NH-(CH2)4-CO-phospho-tyrosine-glutamine-glycine-leucine-serine-amide from Shc Src homology 2 domain by fluorescence anisotropy competition assay
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 658.65, ALogP -1.55, HBA 9, HBD 7, PSA 269.78, QED 0.08
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N(CCCC(C)C)CC(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: BZBGGBNWNYHJQO-SDHOMARFSA-N
Target: SHC-transforming protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29353
Assay: Displacement of FITC-tagged NH-(CH2)4-CO-phospho-tyrosine-glutamine-glycine-leucine-serine-amide from Shc Src homology 2 domain by fluorescence anisotropy competition assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 684.73, ALogP 0.24, HBA 8, HBD 7, PSA 260.55, QED 0.09
Compound (SMILES): CCCCCN(CC(=O)N[C@@H](CC(C)C)C(N)=O)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O
InChIKey: OPLBMUWUMZLPMO-HJOGWXRNSA-N
Target: SHC-transforming protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29353
Assay: Displacement of FITC-tagged NH-(CH2)4-CO-phospho-tyrosine-glutamine-glycine-leucine-serine-amide from Shc Src homology 2 domain by fluorescence anisotropy competition assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 670.7, ALogP -0.01, HBA 8, HBD 7, PSA 260.55, QED 0.07
Compound (SMILES): C=CCCCN(CC(=O)N[C@@H](CC(C)C)C(N)=O)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O
InChIKey: GUCMOEGXTGEAGI-HJOGWXRNSA-N
Target: SHC-transforming protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29353
Assay: Displacement of FITC-tagged NH-(CH2)4-CO-phospho-tyrosine-glutamine-glycine-leucine-serine-amide from Shc Src homology 2 domain by fluorescence anisotropy competition assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 668.69, ALogP -0.23, HBA 8, HBD 7, PSA 260.55, QED 0.05
Compound (SMILES): CCC#CCN(CC(=O)N[C@@H](CC(C)C)C(N)=O)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O
InChIKey: STZXPSLOWBBVDK-HJOGWXRNSA-N
Target: SHC-transforming protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29353
Assay: Displacement of FITC-tagged NH-(CH2)4-CO-phospho-tyrosine-glutamine-glycine-leucine-serine-amide from Shc Src homology 2 domain by fluorescence anisotropy competition assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 666.67, ALogP -0.79, HBA 8, HBD 7, PSA 260.55, QED 0.08
Compound (SMILES): CCOCCN(CC(=O)N[C@@H](CC(C)C)C(N)=O)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O
InChIKey: XTSNYSGDQFESCN-VABKMULXSA-N
Target: SHC-transforming protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29353
Assay: Displacement of FITC-tagged NH-(CH2)4-CO-phospho-tyrosine-glutamine-glycine-leucine-serine-amide from Shc Src homology 2 domain by fluorescence anisotropy competition assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 672.67, ALogP -1.16, HBA 9, HBD 7, PSA 269.78, QED 0.06
Compound (SMILES): CCSCCN(CC(=O)N[C@@H](CC(C)C)C(N)=O)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O
InChIKey: ZNMMDSGZHUAVES-VABKMULXSA-N
Target: SHC-transforming protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29353
Assay: Displacement of FITC-tagged NH-(CH2)4-CO-phospho-tyrosine-glutamine-glycine-leucine-serine-amide from Shc Src homology 2 domain by fluorescence anisotropy competition assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 688.74, ALogP -0.45, HBA 9, HBD 7, PSA 260.55, QED 0.06
Compound (SMILES): CCCCCCN(CC(=O)N[C@@H](CC(C)C)C(N)=O)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O
InChIKey: YMLQEFGRFZSBPO-SDHOMARFSA-N
Target: SHC-transforming protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29353
Assay: Displacement of FITC-tagged NH-(CH2)4-CO-phospho-tyrosine-glutamine-glycine-leucine-serine-amide from Shc Src homology 2 domain by fluorescence anisotropy competition assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 684.73, ALogP 0.38, HBA 8, HBD 7, PSA 260.55, QED 0.07
Compound (SMILES): C=CCCCCN(CC(=O)N[C@@H](CC(C)C)C(N)=O)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O
InChIKey: RILJQLBRYUMTTH-SDHOMARFSA-N
Target: SHC-transforming protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29353
Assay: Displacement of FITC-tagged NH-(CH2)4-CO-phospho-tyrosine-glutamine-glycine-leucine-serine-amide from Shc Src homology 2 domain by fluorescence anisotropy competition assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 682.71, ALogP 0.16, HBA 8, HBD 7, PSA 260.55, QED 0.05
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N(CCCCC#N)CC(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: SORMHCQHVGHCBI-HJOGWXRNSA-N
Target: SHC-transforming protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29353
Assay: Displacement of FITC-tagged NH-(CH2)4-CO-phospho-tyrosine-glutamine-glycine-leucine-serine-amide from Shc Src homology 2 domain by fluorescence anisotropy competition assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 681.68, ALogP -0.51, HBA 9, HBD 7, PSA 284.34, QED 0.06
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)C(c3ccccc3)c3ccccc3)[C@H]21)C(C)(C)C
InChIKey: BGWQMUKSEXDJIL-PCVPZPMISA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to XIAP-BIR3 domain by fluorescence polarization competitive assay
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 518.7, ALogP 3.45, HBA 4, HBD 3, PSA 90.54, QED 0.5
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3cccc4ccccc34)[C@H]21)C(C)(C)C
InChIKey: FTXKVJPIFDKIID-YBAXTEPTSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to XIAP-BIR3 domain by fluorescence polarization competitive assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 478.64, ALogP 3.09, HBA 4, HBD 3, PSA 90.54, QED 0.6
Compound (SMILES): CCCCOCCOc1ccc(-c2ccc(C(=O)O)c(F)c2)cc1
InChIKey: JXQRCYPIISFGII-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Agonist activity at RARbeta2 expressed in mouse NIH3T3 cells by R-SAT assay
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 332.37, ALogP 4.39, HBA 3, HBD 1, PSA 55.76, QED 0.69
Compound (SMILES): CCCCOCCOc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIKey: YKIDBVZOFXTIBY-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Agonist activity at RARbeta2 expressed in mouse NIH3T3 cells by R-SAT assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 314.38, ALogP 4.25, HBA 3, HBD 1, PSA 55.76, QED 0.7
Compound (SMILES): CCCCOCCOc1cc(C)c(-c2ccc(C(=O)O)cc2)cc1C
InChIKey: NQETXGPFDKYFOG-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Agonist activity at RARbeta2 expressed in mouse NIH3T3 cells by R-SAT assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 342.44, ALogP 4.86, HBA 3, HBD 1, PSA 55.76, QED 0.66
Compound (SMILES): CC(C)CCCCOc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIKey: KAMPGBXWQOLHJJ-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Agonist activity at RARbeta2 expressed in mouse NIH3T3 cells by R-SAT assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 312.41, ALogP 5.26, HBA 2, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): CCCCCCOc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIKey: IWWNTISKHOYKAN-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Agonist activity at RARbeta2 expressed in mouse NIH3T3 cells by R-SAT assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 298.38, ALogP 5.01, HBA 2, HBD 1, PSA 46.53, QED 0.7
Compound (SMILES): COC(=O)c1cccc(Oc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: LJUJGMRQOWUZEL-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta ligand binding domain
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 513.52, ALogP 8.09, HBA 4, HBD 0, PSA 48.42, QED 0.22
Compound (SMILES): CCCNC(=O)c1cccc(Oc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: AJAGFKNPKFWBMC-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant N-terminal biotinylated tagged LXRbeta ligand binding domain expressed in Escherichia coli
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 540.59, ALogP 8.44, HBA 3, HBD 1, PSA 51.22, QED 0.21
Compound (SMILES): NS(=O)(=O)NCc1ccc(-c2ccc(C(F)(F)F)c(F)c2)cc1
InChIKey: ICZLOHBRVWEGLX-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of microtubule-stimulated recombinant Eg5 assessed as inhibition ATP hydrolysis by luminescent kinase assay
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 348.32, ALogP 2.8, HBA 2, HBD 2, PSA 72.19, QED 0.83
Compound (SMILES): NS(=O)(=O)Nc1ccc(-c2ccc(C(F)(F)F)c(F)c2)cn1
InChIKey: HWVUQXIJFQHAKX-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of microtubule-stimulated recombinant Eg5 assessed as inhibition ATP hydrolysis by luminescent kinase assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 335.28, ALogP 2.52, HBA 3, HBD 2, PSA 85.08, QED 0.85
Compound (SMILES): NS(=O)(=O)Nc1ccc(-c2ccc(C(F)(F)F)cn2)cc1
InChIKey: BXKQWJYIVJXTHY-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of microtubule-stimulated recombinant Eg5 assessed as inhibition ATP hydrolysis by luminescent kinase assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 317.29, ALogP 2.38, HBA 3, HBD 2, PSA 85.08, QED 0.91
Compound (SMILES): FC(F)(F)c1cccc(CN(CCCOc2n[nH]c3ccccc23)CC(c2ccccc2)c2ccccc2)c1Cl
InChIKey: JFYYICQUPIPHLA-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha by FRET assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 564.05, ALogP 8.34, HBA 3, HBD 1, PSA 41.15, QED 0.16
Compound (SMILES): Cc1cc(C)c2c(OCCCN(Cc3cccc(C(F)(F)F)c3Cl)CC(c3ccccc3)c3ccccc3)n[nH]c2n1
InChIKey: UIUZIKMYVPKHET-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha by FRET assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 593.09, ALogP 8.35, HBA 4, HBD 1, PSA 54.04, QED 0.16
Compound (SMILES): Cc1cc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)n2ncnc2n1
InChIKey: GQKJTVVPKFBCQQ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha by FRET assay
Measurement: EC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 580.05, ALogP 7.21, HBA 6, HBD 0, PSA 55.55, QED 0.15
Compound (SMILES): COC(=O)Cc1c[nH]c2ccc(OCCCN(Cc3cccc(C(F)(F)F)c3Cl)CC(c3ccccc3)c3ccccc3)cc12
InChIKey: QCPMSPLCIPCOOQ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha by FRET assay
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 635.13, ALogP 8.66, HBA 4, HBD 1, PSA 54.56, QED 0.1
Compound (SMILES): FC(F)(F)c1cccc(CN(CCCOc2ccc3[nH]ccc3c2)CC(c2ccccc2)c2ccccc2)c1Cl
InChIKey: JVBLJBOHCQRKTI-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha by FRET assay
Measurement: EC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 563.06, ALogP 8.94, HBA 2, HBD 1, PSA 28.26, QED 0.16
Compound (SMILES): FC(F)(F)c1cccc(CN(CCCOc2cccc3[nH]ccc23)CC(c2ccccc2)c2ccccc2)c1Cl
InChIKey: FSENUVJQKQCYBD-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha by FRET assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 563.06, ALogP 8.94, HBA 2, HBD 1, PSA 28.26, QED 0.16
Compound (SMILES): Cn1ccc2c(OCCCN(Cc3cccc(C(F)(F)F)c3Cl)CC(c3ccccc3)c3ccccc3)cccc21
InChIKey: YBVHXCRCXDFGNF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha by FRET assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 577.09, ALogP 8.95, HBA 3, HBD 0, PSA 17.4, QED 0.15
Compound (SMILES): CS(=O)(=O)n1ccc2c(OCCCN(Cc3cccc(C(F)(F)F)c3Cl)CC(c3ccccc3)c3ccccc3)cccc21
InChIKey: PMNRZVRQMPJDNZ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha by FRET assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 641.16, ALogP 8.22, HBA 5, HBD 0, PSA 51.54, QED 0.13
Compound (SMILES): O=C(O)Cn1ccc2c(OCCCN(Cc3cccc(C(F)(F)F)c3Cl)CC(c3ccccc3)c3ccccc3)cccc21
InChIKey: RHWNXOWPCIQOAH-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha by FRET assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 621.1, ALogP 8.5, HBA 4, HBD 1, PSA 54.7, QED 0.13
Compound (SMILES): COCCN[C@@H]1c2ccccc2CC[C@H]1c1ccsc1
InChIKey: XFZOACPROGGFGC-DLBZAZTESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]FK33824 from human cloned mu opioid receptor
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 287.43, ALogP 3.76, HBA 3, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): COCCN(C(=O)c1cc(C)nn1C)C1c2ccccc2CCC1c1ccsc1
InChIKey: YYWXHWBVIVERGF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]FK33824 from human cloned mu opioid receptor
Measurement: IC50 = 4862 nM (pChEMBL 5.309999942779541)
Descriptors: MW 409.56, ALogP 4.35, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): COCCN(C(=O)c1ccco1)C1c2ccccc2C=CC1N1CCN(c2ccccc2)CC1
InChIKey: GKBSIMSPQMHQAO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]FK33824 from human cloned mu opioid receptor
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 457.57, ALogP 4.33, HBA 5, HBD 0, PSA 49.16, QED 0.53
Compound (SMILES): COCCN(C(=O)c1ccc(Cl)c(Cl)c1)C1c2ccccc2C=CC1N1CCN(c2ccccc2)CC1
InChIKey: DAGRHBYUCYVLNY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]FK33824 from human cloned mu opioid receptor
Measurement: IC50 = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 536.5, ALogP 6.04, HBA 4, HBD 0, PSA 36.02, QED 0.37
Compound (SMILES): C=C(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)cc1Cl
InChIKey: SVTGXVHZXRFWIG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta
Measurement: EC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 432.85, ALogP 5.55, HBA 4, HBD 1, PSA 55.76, QED 0.42
Compound (SMILES): C=C(COc1ccc(C(F)(F)F)cc1)COc1ccc(OCC(=O)O)c(C)c1
InChIKey: UPRSRMWIUYSLOA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta
Measurement: EC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 396.36, ALogP 4.49, HBA 4, HBD 1, PSA 64.99, QED 0.63
Compound (SMILES): Cc1cc(SCC(COc2ccc(C(F)(F)F)cc2)=C(F)F)ccc1OCC(=O)O
InChIKey: SRMWAIBLFOUELU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta
Measurement: EC50 = 69.6 nM (pChEMBL 7.159999847412109)
Descriptors: MW 448.41, ALogP 5.8, HBA 4, HBD 1, PSA 55.76, QED 0.39
Compound (SMILES): Cc1cc(SC/C(=C/c2ccccc2)COc2ccc(C(F)(F)F)cc2)ccc1OCC(=O)O
InChIKey: IDRJKPPZPRNMNT-XSFVSMFZSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta
Measurement: EC50 = 45.5 nM (pChEMBL 7.340000152587891)
Descriptors: MW 488.53, ALogP 6.73, HBA 4, HBD 1, PSA 55.76, QED 0.32
Compound (SMILES): S=C=Nc1ccc2c(c1)CNCC2
InChIKey: ASMCXXJMNPAKOU-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Displacement of phenylethanolamine from human PNMT by competitive inhibition assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 190.27, ALogP 2.07, HBA 3, HBD 1, PSA 24.39, QED 0.54
Compound (SMILES): Cc1nnc(C(C)C)n1C1CCN(CC[C@H](NC(=O)C2CCC(F)(F)CC2)c2ccccc2)CC1
InChIKey: SFVYQDVYAMTRIX-DEOSSOPVSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 expressed in human HeLa-P4 cells assessed as inhibition of human HeLa-P4 cells binding to HIV1 gp160 expressing CHO cells by cell-cell fusion assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 487.64, ALogP 5.42, HBA 5, HBD 1, PSA 63.05, QED 0.54
Compound (SMILES): CCCNc1ccnc2cc(Cl)ccc12
InChIKey: MDGLBILIYIVOHI-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: IC50 = 34200 nM (pChEMBL 4.46999979019165)
Descriptors: MW 220.7, ALogP 3.71, HBA 2, HBD 1, PSA 24.92, QED 0.85
Compound (SMILES): OCCCNc1ccnc2cc(Cl)ccc12
InChIKey: MCVPFDOUKZBWJF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain using Z-phe-Arg-amidomethylcoumarin as substrate by fluorometric method
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 236.7, ALogP 2.68, HBA 3, HBD 2, PSA 45.15, QED 0.8
Compound (SMILES): COc1ccc(-n2cnc3ccc(-c4nnc(SCc5cccc(C#N)c5)o4)cc32)cc1
InChIKey: XUEHEOHRTKKVET-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 439.5, ALogP 5.25, HBA 8, HBD 0, PSA 89.76, QED 0.33
Compound (SMILES): Cn1cnc2ccc(-c3nnc(SCc4cccc(C(F)(F)F)c4)o3)cc21
InChIKey: BTMNXEWEJJUIPL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 390.39, ALogP 4.93, HBA 6, HBD 0, PSA 56.74, QED 0.46
Compound (SMILES): O=[N+]([O-])c1ccc(NCCNc2ncc(-c3ncc[nH]3)c(-c3ccc(Cl)cc3Cl)n2)nc1
InChIKey: GUMBZKISKUIHJB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 471.31, ALogP 4.67, HBA 8, HBD 3, PSA 134.55, QED 0.19
Compound (SMILES): NCC1CCC(c2ccccc2)O1
InChIKey: IAIACGGIZWXQIK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT expressed in HEK cells
Measurement: Ki = 916 nM (pChEMBL 6.039999961853027)
Descriptors: MW 177.25, ALogP 1.87, HBA 2, HBD 1, PSA 35.25, QED 0.75
Compound (SMILES): NCC1CCC(c2ccc(Cl)cc2)O1
InChIKey: KHKLNHSDQIKVSU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT expressed in HEK cells
Measurement: Ki = 6830 nM (pChEMBL 5.170000076293945)
Descriptors: MW 211.69, ALogP 2.52, HBA 2, HBD 1, PSA 35.25, QED 0.82
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: MJBNFAWLBDDEBY-XKNYDFJKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 227.28, ALogP 0.82, HBA 3, HBD 1, PSA 70.12, QED 0.78
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3ccc(F)c4ccccc34)[C@H]21)C(C)(C)C
InChIKey: YAJNIUXPYCFLBK-SBWRPUSSSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to XIAP-BIR3 domain by fluorescence polarization competitive assay
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 496.63, ALogP 3.23, HBA 4, HBD 3, PSA 90.54, QED 0.57
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3ccc(C)c4ccccc34)[C@H]21)C(C)(C)C
InChIKey: ZDFJYYRBUSKIOX-BVPJHWTISA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to XIAP-BIR3 domain by fluorescence polarization competitive assay
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 492.66, ALogP 3.4, HBA 4, HBD 3, PSA 90.54, QED 0.58
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3c(OC)ccc4ccccc34)[C@H]21)C(C)(C)C
InChIKey: KULASWCGDWKFRQ-WSXGSKLPSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to XIAP-BIR3 domain by fluorescence polarization competitive assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 508.66, ALogP 3.1, HBA 5, HBD 3, PSA 99.77, QED 0.53
Compound (SMILES): Cc1c(Cl)cccc1-c1cc(=O)n(C)c2ccc([C@](N)(c3ccc(Cl)cc3)c3cncn3C)cc12
InChIKey: KIOOMMQUJQSBPZ-MUUNZHRXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 503.43, ALogP 5.8, HBA 5, HBD 1, PSA 65.84, QED 0.34
Compound (SMILES): Cc1ccccc1-c1cc(=O)n(C)c2ccc([C@](N)(c3ccc(Cl)cc3)c3cncn3C)cc12
InChIKey: LBLKWZCUZFIOQX-MUUNZHRXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 468.99, ALogP 5.15, HBA 5, HBD 1, PSA 65.84, QED 0.4
Compound (SMILES): CC#C[C@@]1(O)CC[C@@]2(CCC)c3ccc(O)cc3CC[C@@H]2C1
InChIKey: RGAJTKFRBSFZLX-NSISKUIASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR in human SW1353 cells assessed as inhibition of IL1-stimulated MMP13 production after 24 hrs by whole cell ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 298.43, ALogP 3.93, HBA 2, HBD 2, PSA 40.46, QED 0.81
Compound (SMILES): CC#C[C@@]1(O)CC[C@@]2(CO)c3ccc(O)cc3CC[C@@H]2C1
InChIKey: XQZCSMABHPFXDA-OLMNPRSZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human glucocorticoid receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 286.37, ALogP 2.12, HBA 3, HBD 3, PSA 60.69, QED 0.69
Compound (SMILES): CC#C[C@@]1(O)CC[C@@]2(CCO)c3ccc(O)cc3CC[C@@H]2C1
InChIKey: PMYMWDFTZIXYCW-LZQZEXGQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human glucocorticoid receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 300.4, ALogP 2.51, HBA 3, HBD 3, PSA 60.69, QED 0.74