lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cn1cc(C(F)(F)F)ccc1=O)NCc1nc2cc(C(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)ccc2s1
InChIKey: MYRYMMVMFVKYTP-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of 3[H]oxytocin from human oxytocin receptor
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 625.63, ALogP 4.55, HBA 8, HBD 1, PSA 113.84, QED 0.34
Compound (SMILES): CC1NCC(=O)N1O
InChIKey: KLVPTGDBRLOERX-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro inhibitory activity to inhibit [3H]glycine binding to NMDA receptor
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 116.12, ALogP -0.85, HBA 3, HBD 2, PSA 52.57, QED 0.41
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1
InChIKey: ABDIOQXDBJMGHB-QPJJXVBHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of cytoplasmic domain of epidermal growth factor receptor
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 450.34, ALogP 4.67, HBA 5, HBD 2, PSA 81.05, QED 0.53
Compound (SMILES): CCOC(=O)CCNCC(O)COc1ccc(CCC(=O)OC)cc1
InChIKey: KECFTHUMGLODBS-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Ability to block Beta-1 adrenergic receptor in guinea pig right atria preparation
Measurement: Kd = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 353.42, ALogP 1.07, HBA 7, HBD 2, PSA 94.09, QED 0.43
Compound (SMILES): COC(=O)CCc1ccc(OCC(O)CNCCc2ccc(OC)c(OC)c2)cc1
InChIKey: XSZPFAQPQNXBLL-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Ability to block Beta-1 adrenergic receptor in guinea pig right atria preparation
Measurement: Kd = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 417.5, ALogP 2.38, HBA 7, HBD 2, PSA 86.25, QED 0.38
Compound (SMILES): COC(=O)CCc1ccc(OCC(O)CNCCCc2ccccc2)cc1
InChIKey: JUDBSYZJQOLZKA-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Ability to block Beta-1 adrenergic receptor in guinea pig right atria preparation
Measurement: Kd = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 371.48, ALogP 2.75, HBA 5, HBD 2, PSA 67.79, QED 0.44
Compound (SMILES): CC(=O)Oc1ccc(/C=C/C(=O)NCCOC(=O)/C=C/c2ccc(OC(C)=O)c(OC(C)=O)c2)cc1OC(C)=O
InChIKey: AAOUHTYFBALOPI-MKICQXMISA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase by radiolabeled oligonucleotide-based assay integration
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 553.52, ALogP 2.77, HBA 11, HBD 1, PSA 160.6, QED 0.19
Compound (SMILES): COc1ccccc1COCCCOc1ccc([C@H]2CCNC[C@@H]2OCc2ccc3c(c2)NCCC3)cc1
InChIKey: UXRWZYYMQOXLII-PPTMTGTBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against purified recombinant human renin
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 516.68, ALogP 5.7, HBA 6, HBD 2, PSA 60.98, QED 0.3
Compound (SMILES): Cc1cccc(CSCC(NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)c1
InChIKey: LGWAVEHFHARCPS-LSLKUGRBSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition constant of compound against binding of Yeast Glyoxalase I
Measurement: Ki = 74131.02 nM (pChEMBL 4.130000114440918)
Descriptors: MW 411.48, ALogP 0.11, HBA 6, HBD 5, PSA 158.82, QED 0.32
Compound (SMILES): N#Cc1ccc(CSCC(NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)cc1
InChIKey: LFHPUAGDKFSIER-LSLKUGRBSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition constant of compound against binding of Yeast Glyoxalase I
Measurement: Ki = 11481.54 nM (pChEMBL 4.940000057220459)
Descriptors: MW 422.46, ALogP -0.33, HBA 7, HBD 5, PSA 182.61, QED 0.3
Compound (SMILES): CS(=O)(=O)N1CCC[C@H]1Cn1ccc2cc(C(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)ccc21
InChIKey: UXWBJGNKNTZXMY-DEOSSOPVSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Compound was tested for its ability to displace [3H]oxytocin from human Oxytocin receptor
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 536.65, ALogP 3.83, HBA 6, HBD 0, PSA 92.16, QED 0.49
Compound (SMILES): Nc1nc(N)c2c3c(oc2n1)CN(Cc1c(Cl)cccc1Cl)CC3
InChIKey: NASYGORLJXOZGP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 40500 nM (pChEMBL 4.389999866485596)
Descriptors: MW 364.24, ALogP 3.25, HBA 6, HBD 2, PSA 94.2, QED 0.72
Compound (SMILES): COc1cc(CN2CCc3c(oc4nc(N)nc(N)c34)C2)cc(OC)c1
InChIKey: HSFPYVULWOKBHY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 > 22800 nM (pChEMBL 4.642000198364258)
Descriptors: MW 355.4, ALogP 1.96, HBA 8, HBD 2, PSA 112.66, QED 0.73
Compound (SMILES): CC#CC(=O)Nc1cnc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1
InChIKey: HPIMRCZSRFWHDE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of peptide substrate phosphorylation by epidermal growth factor receptor
Measurement: IC50 = 6266.2 nM (pChEMBL 5.199999809265137)
Descriptors: MW 406.24, ALogP 3.97, HBA 5, HBD 2, PSA 90.7, QED 0.64
Compound (SMILES): CC(C)CO[C@@H]1NC(=O)[C@H]1NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: VGKJNJDNQCLECA-MZKRTTBSSA-N
Target: Cathepsin B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00787
Assay: Inhibition of recombinant rat Cathepsin B
Measurement: IC50 = 6460 nM (pChEMBL 5.190000057220459)
Descriptors: MW 439.51, ALogP 2.14, HBA 5, HBD 3, PSA 105.76, QED 0.49
Compound (SMILES): O=C(Cn1cnc(C(F)(F)F)cc1=O)NCc1cc2cc(C(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)ccc2o1
InChIKey: MRFLEWSXUYUSFQ-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of 3[H]oxytocin from human oxytocin receptor
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 609.56, ALogP 4.09, HBA 8, HBD 1, PSA 126.98, QED 0.35
Compound (SMILES): CCOC(=O)C(NCC(O)COc1ccc(CCC(=O)OC)cc1)C(=O)OCC
InChIKey: QRAIKLUFCJMUNA-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Ability to block Beta-1 adrenergic receptor in guinea pig right atria preparation
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 411.45, ALogP 0.62, HBA 9, HBD 2, PSA 120.39, QED 0.27
Compound (SMILES): CO[C@]12C=CC3(CC14CCC[C@H]4O)C1Cc4ccc(O)c5c4C3(CCN1C)[C@@H]2O5
InChIKey: VAGUZCYSBGOWIA-RQLPUAOISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to cloned human Opioid receptor mu 1 transfected into hamster ovary cells using [3H]DAMGO as a radioligand.
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 395.5, ALogP 2.53, HBA 5, HBD 2, PSA 62.16, QED 0.72
Compound (SMILES): CO[C@]12C=CC3(CC14CCC(C)(C)[C@H]4O)C1Cc4ccc(O)c5c4C3(CCN1C)[C@@H]2O5
InChIKey: BELNGJAALXEXDR-JPTYMVJOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to cloned human Opioid receptor mu 1 transfected into hamster ovary cells using [3H]DAMGO as a radioligand.
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 423.55, ALogP 3.16, HBA 5, HBD 2, PSA 62.16, QED 0.68
Compound (SMILES): COc1cc2c(Nc3ccc(Cc4cccnc4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1
InChIKey: KFOLNPBBIZYUEJ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against Dual specificity mitogen-activated protein kinase kinase using coupled MEK assay (which uses activated Raf to activate an inactivate GST-MEK)
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 509.61, ALogP 4.95, HBA 8, HBD 1, PSA 92.53, QED 0.3
Compound (SMILES): N[C@@H](CCC(=O)NC(CSCc1ccccc1Cl)C(=O)NCC(=O)O)C(=O)O
InChIKey: WRQZSOXIJFFAQY-UEWDXFNNSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition constant of compound against binding of Yeast Glyoxalase I
Measurement: Ki = 67608.3 nM (pChEMBL 4.170000076293945)
Descriptors: MW 431.9, ALogP 0.45, HBA 6, HBD 5, PSA 158.82, QED 0.32
Compound (SMILES): N[C@@H](CCC(=O)NC(CSCc1cccc(Cl)c1)C(=O)NCC(=O)O)C(=O)O
InChIKey: DFKAGUHANDTHPB-UEWDXFNNSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition constant of compound against binding of Yeast Glyoxalase I
Measurement: Ki = 20892.96 nM (pChEMBL 4.679999828338623)
Descriptors: MW 431.9, ALogP 0.45, HBA 6, HBD 5, PSA 158.82, QED 0.32
Compound (SMILES): CCOC(=O)C(C)(C)NCC(O)COc1ccccc1C(=O)OC
InChIKey: RIUWFNRBLOATHM-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Ability to block Beta-1 adrenergic receptor in guinea pig right atria preparation
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 339.39, ALogP 1.14, HBA 7, HBD 2, PSA 94.09, QED 0.65
Compound (SMILES): CCOC(=O)C(NCC(O)COc1ccccc1C(=O)OC)C(=O)OCC
InChIKey: MSAWWRRBTXYZGV-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Ability to block Beta-1 adrenergic receptor in guinea pig right atria preparation
Measurement: Kd = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 383.4, ALogP 0.3, HBA 9, HBD 2, PSA 120.39, QED 0.32
Compound (SMILES): CCOC(=O)CCNCC(O)COc1ccccc1C(=O)OC
InChIKey: PFPVTLDKMFUMEO-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Ability to block Beta-1 adrenergic receptor in guinea pig right atria preparation
Measurement: Kd = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 325.36, ALogP 0.76, HBA 7, HBD 2, PSA 94.09, QED 0.48
Compound (SMILES): O=C1CCC(c2ccc(-n3cnc4c3CCCC4)cc2)=NN1
InChIKey: VBGDSOIMEGVCIK-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibitory concentration against cAMP PDE II enzyme in guinea pig
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 294.36, ALogP 2.37, HBA 4, HBD 1, PSA 59.28, QED 0.92
Compound (SMILES): NC(=O)CN(Cc1ccccc1)C(=O)CN(Cc1ccccc1)C(=O)CNCCCN=C(N)N
InChIKey: CPLYQQUDNVOLLE-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity against human melanocortin 4 receptor (hMC4R) using [125I]- ([Nle4]alpha-MSH) as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 467.57, ALogP -0.22, HBA 5, HBD 4, PSA 160.14, QED 0.17
Compound (SMILES): CC1NCN(O)C1=O
InChIKey: VYOAJPJWGUBAGB-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro inhibitory activity to inhibit [3H]glycine binding to NMDA receptor
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 116.12, ALogP -0.85, HBA 3, HBD 2, PSA 52.57, QED 0.41
Compound (SMILES): O=C(Cn1cc(C(F)(F)F)ccc1=O)NCc1cc2cc(C(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)ccc2o1
InChIKey: IPCCGVSSQPPAAN-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of 3[H]oxytocin from human oxytocin receptor
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 608.57, ALogP 4.69, HBA 7, HBD 1, PSA 114.09, QED 0.34
Compound (SMILES): Cn1ncc2c(=O)n(CC(=O)NCc3cc4cc(C(=O)N5CCC(N6C(=O)OCc7ccccc76)CC5)ccc4o3)cnc21
InChIKey: MCOHHOJGHALJFZ-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of 3[H]oxytocin from human oxytocin receptor
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 595.62, ALogP 2.95, HBA 10, HBD 1, PSA 144.8, QED 0.32
Compound (SMILES): O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)COCCCc1ccccc1
InChIKey: XCMVLASZXIMNNH-IBGZPJMESA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 399.44, ALogP 2.97, HBA 5, HBD 2, PSA 101.93, QED 0.53
Compound (SMILES): C=CCOC(=O)N[C@@H](CC(=O)O)C(=O)CNCCCc1ccccc1
InChIKey: CJVDLRNIHLSIEM-HNNXBMFYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes
Measurement: Ki = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 348.4, ALogP 1.53, HBA 5, HBD 3, PSA 104.73, QED 0.39
Compound (SMILES): N[C@@H](CCC(=O)NC(CSCC(=O)c1ccc(Br)cc1)C(=O)NCC(=O)O)C(=O)O
InChIKey: HFAHVYDCFUHZMX-UEWDXFNNSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition constant of compound against binding of Yeast Glyoxalase I
Measurement: Ki = 37153.52 nM (pChEMBL 4.429999828338623)
Descriptors: MW 504.36, ALogP 0.24, HBA 7, HBD 5, PSA 175.89, QED 0.24
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c2cc1OC
InChIKey: GSVIQADQNZROAL-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of ERK-phosphorylation by MEK-ERK in direct ELISA
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 397.43, ALogP 5.66, HBA 6, HBD 1, PSA 76.4, QED 0.45
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(Nc4ccccc4)cc3)c2cc1OC
InChIKey: NJEBRFASOLRWQH-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against Dual specificity mitogen-activated protein kinase kinase using coupled MEK assay (which uses activated Raf to activate an inactivate GST-MEK)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 396.45, ALogP 5.61, HBA 6, HBD 2, PSA 79.2, QED 0.44
Compound (SMILES): CCC1CC(=O)NN=C1c1ccc(-n2ccnc2)cc1
InChIKey: IFMSLEJMFHOWPL-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibitory concentration against cAMP PDE II enzyme in guinea pig
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 268.32, ALogP 2.12, HBA 4, HBD 1, PSA 59.28, QED 0.93
Compound (SMILES): C[C@H](c1ccccc1)N(CC(N)=O)C(=O)CN(Cc1ccccc1)C(=O)CNCCCN=C(N)N
InChIKey: OAOMSNIFYJAFFL-LJQANCHMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity against human melanocortin 4 receptor (hMC4R) using [125I]- ([Nle4]alpha-MSH) as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 481.6, ALogP 0.34, HBA 5, HBD 4, PSA 160.14, QED 0.17
Compound (SMILES): C=CCOC(=O)N[C@@H](CC(=O)O)C(=O)CN(CCc1ccccc1)Cc1ccccc1
InChIKey: DGBVGOKIGFKGJU-NRFANRHFSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes
Measurement: Ki = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 424.5, ALogP 3.06, HBA 5, HBD 2, PSA 95.94, QED 0.48
Compound (SMILES): Nc1nc(N)c(CCCNc2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2F)c(O)n1
InChIKey: FFHQYDNSOGJVFH-UHFFFAOYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: In vitro inhibition of hog liver GAR transformylase with (6R)-10-formyl-FH4 as cofactor
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 450.43, ALogP 0.58, HBA 9, HBD 7, PSA 213.78, QED 0.23
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C
InChIKey: WKAVAGKRWFGIEA-DADBAOPHSA-N
Target: Corticosteroid-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P08185
Assay: Binding affinity to human CBG receptor (corticosteroid-binding globulins)
Measurement: Ki = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 328.45, ALogP 3.9, HBA 3, HBD 0, PSA 51.21, QED 0.73
Compound (SMILES): Cc1cc(C(=O)N2CCC(N3C(=O)OCc4ccccc43)CC2)cc2ccn(C[C@H]3CCCN3S(C)(=O)=O)c12
InChIKey: AUCCRZPRVDTNFD-RUZDIDTESA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Ability to displace [3H]oxytocin from human OT receptor (hOT)
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 550.68, ALogP 4.14, HBA 6, HBD 0, PSA 92.16, QED 0.48
Compound (SMILES): CCOC(=O)C(NCC(O)COc1ccccc1C)C(=O)OCC
InChIKey: SFEVIBIFINQGQX-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro ability to block beta-1 adrenergic receptor in guinea pig right atria.
Measurement: Kd = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 339.39, ALogP 0.82, HBA 7, HBD 2, PSA 94.09, QED 0.48
Compound (SMILES): CCOC(=O)CC(C)(C)NCC(O)COc1ccccc1C
InChIKey: PSZNVDDOTUZSBL-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro ability to block beta-1 adrenergic receptor in guinea pig right atria.
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 309.41, ALogP 2.06, HBA 5, HBD 2, PSA 67.79, QED 0.68
Compound (SMILES): N[C@@H](CCC(=O)NC(CSCC(=O)c1ccc(Cl)cc1)C(=O)NCC(=O)O)C(=O)O
InChIKey: GWJGEAYYIHDOFO-UEWDXFNNSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition constant of compound against binding of Yeast Glyoxalase I
Measurement: Ki = 51286.14 nM (pChEMBL 4.289999961853027)
Descriptors: MW 459.91, ALogP 0.13, HBA 7, HBD 5, PSA 175.89, QED 0.26
Compound (SMILES): CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C@H](N)C(=O)O)C(=O)O
InChIKey: DHSUYTOATWAVLW-WFVMDLQDSA-N
Target: Dipeptidase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P22412
Assay: Inhibitory activity against beta-lactamase renal dipeptidase
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 358.46, ALogP 1.43, HBA 5, HBD 4, PSA 129.72, QED 0.32
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cc2c(Nc3cccc(Br)c3)c(C#N)cnc2cn1
InChIKey: MFFPMIGCSMORHY-QPJJXVBHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of peptide substrate phosphorylation by epidermal growth factor receptor
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 451.33, ALogP 4.06, HBA 6, HBD 2, PSA 93.94, QED 0.55
Compound (SMILES): CC#CC(=O)Nc1cnc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: PWVHLRJTWXCLHE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of peptide substrate phosphorylation by epidermal growth factor receptor
Measurement: IC50 = 3762.4 nM (pChEMBL 5.420000076293945)
Descriptors: MW 379.78, ALogP 4, HBA 5, HBD 2, PSA 90.7, QED 0.67
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cnc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1
InChIKey: JCGLOUUPTKEXIO-QPJJXVBHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of peptide substrate phosphorylation by epidermal growth factor receptor
Measurement: IC50 = 2043.6 nM (pChEMBL 5.690000057220459)
Descriptors: MW 451.33, ALogP 4.06, HBA 6, HBD 2, PSA 93.94, QED 0.55
Compound (SMILES): CN(C)CCOc1cc2c(Nc3cccc(Br)c3)c(C#N)cnc2cn1
InChIKey: JOJWRSKVHPYAGI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of peptide substrate phosphorylation by epidermal growth factor receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.29, ALogP 3.95, HBA 6, HBD 1, PSA 74.07, QED 0.66
Compound (SMILES): COC(=O)CCc1ccc(OCC(O)CNCc2ccccc2)cc1
InChIKey: ALZSZHREWOBRCT-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Ability to block Beta-1 adrenergic receptor in guinea pig right atria preparation
Measurement: Kd = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 343.42, ALogP 2.32, HBA 5, HBD 2, PSA 67.79, QED 0.65
Compound (SMILES): C=CCOC(=O)N[C@@H](CC(=O)O)C(=O)CCCCc1ccccc1
InChIKey: XVADPGMOSGZIOP-HNNXBMFYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 333.38, ALogP 2.72, HBA 4, HBD 2, PSA 92.7, QED 0.48
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(Cc4ccccc4)cc3)c2cc1OC
InChIKey: HQUNBJVXWXOCAE-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against Dual specificity mitogen-activated protein kinase kinase using coupled MEK assay (which uses activated Raf to activate an inactivate GST-MEK)
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 395.46, ALogP 5.46, HBA 5, HBD 1, PSA 67.17, QED 0.47
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(Oc4ccc(Cl)cc4)cc3)c2cc1OC
InChIKey: JBACINBZTOKBBP-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against Dual specificity mitogen-activated protein kinase kinase using coupled MEK assay (which uses activated Raf to activate an inactivate GST-MEK)
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 431.88, ALogP 6.31, HBA 6, HBD 1, PSA 76.4, QED 0.39
Compound (SMILES): COc1cc2c(Nc3ccc(Cc4cccs4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1
InChIKey: QUVCRVSEGFQHRT-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against Dual specificity mitogen-activated protein kinase kinase using coupled MEK assay (which uses activated Raf to activate an inactivate GST-MEK)
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 514.65, ALogP 5.61, HBA 8, HBD 1, PSA 79.64, QED 0.28
Compound (SMILES): COc1cc2c(Nc3ccc(Cc4ccsc4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1
InChIKey: FFARQPCCHAWUOM-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against Dual specificity mitogen-activated protein kinase kinase using coupled MEK assay (which uses activated Raf to activate an inactivate GST-MEK)
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 514.65, ALogP 5.61, HBA 8, HBD 1, PSA 79.64, QED 0.28
Compound (SMILES): Nc1nc(N)c(CCCSc2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)c(O)n1
InChIKey: GBCOEYCVWATBTJ-UHFFFAOYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: In vitro inhibition of hog liver GAR transformylase with (6R)-10-formyl-FH4 as cofactor
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 449.49, ALogP 1.12, HBA 9, HBD 6, PSA 201.75, QED 0.21
Compound (SMILES): COC(=O)c1ccc(OCC(O)CNC(C)(C)C)cc1
InChIKey: SZAYMQLNVXIKNC-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Ability to block Beta-1 adrenergic receptor in guinea pig right atria preparation
Measurement: Kd = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 281.35, ALogP 1.6, HBA 5, HBD 2, PSA 67.79, QED 0.78
Compound (SMILES): COc1cc2ncnc(Nc3ccc4c(ccn4Cc4ccccc4)c3)c2cc1OC
InChIKey: DIHYLNFJZYXPHB-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06494
Assay: Inhibition of rat Receptor protein-tyrosine kinase erbB2
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 410.48, ALogP 5.39, HBA 6, HBD 1, PSA 61.2, QED 0.41
Compound (SMILES): COc1cc2ncnc(Nc3ccc4nn(Cc5ccccc5)cc4c3)c2cc1OC
InChIKey: FKJCZRCJMVYSPV-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06494
Assay: Inhibition of rat Receptor protein-tyrosine kinase erbB2
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 411.47, ALogP 4.79, HBA 7, HBD 1, PSA 74.09, QED 0.43
Compound (SMILES): CCOC(=O)CNCC(O)COc1ccccc1C
InChIKey: NXIMBWNVVICMPN-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro ability to block beta-1 adrenergic receptor in guinea pig right atria.
Measurement: Kd = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 267.32, ALogP 0.89, HBA 5, HBD 2, PSA 67.79, QED 0.68
Compound (SMILES): Cc1ccccc1OCC(O)CNCC(C)C
InChIKey: WZRALZSGOOIEGQ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro ability to block beta-1 adrenergic receptor in guinea pig right atria.
Measurement: Kd = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 237.34, ALogP 1.98, HBA 3, HBD 2, PSA 41.49, QED 0.76
Compound (SMILES): O=S(=O)(O)OC[C@@H]1CNC[C@H](OCc2ccc3ccccc3c2)[C@H]1c1ccc(OCCCOCc2ccccc2)cc1
InChIKey: QYVAQRSPTAZPMU-RGRQWMLTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against purified recombinant human renin
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 591.73, ALogP 5.53, HBA 7, HBD 2, PSA 103.32, QED 0.15
Compound (SMILES): c1ccc(COCCCOc2ccc([C@H]3[C@H](Cn4cncn4)CNC[C@@H]3OCc3ccc4ccccc4c3)cc2)cc1
InChIKey: ISCDJZSJGRAECW-SYRLMZQMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against purified recombinant human renin
Measurement: IC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 562.71, ALogP 6.01, HBA 7, HBD 1, PSA 70.43, QED 0.18
Compound (SMILES): C=CCOC(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)NCc1ccccc1
InChIKey: KXHGVZXYKUXJAY-ZDUSSCGKSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes
Measurement: Ki = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 364.35, ALogP 1.24, HBA 6, HBD 3, PSA 131.03, QED 0.53
Compound (SMILES): C=CCOC(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)CCC1CCCCC1
InChIKey: HEJMILSAQRJXFS-AWEZNQCLSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 369.41, ALogP 2.21, HBA 6, HBD 2, PSA 119, QED 0.42
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)N(C)OC)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)CCCC/C=C/1C
InChIKey: PWGONGVFODBQLG-CKUAILAFSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: The compound was tested for binding affinity to FK506 binding protein 12 using Rapamycin as control, with an ascomycin conjugate of alkaline phosphatase in a competition binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1005.3
Compound (SMILES): COC(=O)CCc1ccc(OCC(O)CNC(C)(C)C)cc1
InChIKey: ZSVATMHGHAZWON-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Ability to block Beta-1 adrenergic receptor in guinea pig right atria preparation
Measurement: Kd = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 309.41, ALogP 1.92, HBA 5, HBD 2, PSA 67.79, QED 0.72
Compound (SMILES): CC(C)NCC(O)COc1ccc(CCC(=O)O)cc1
InChIKey: ILSCWPMGTDPATI-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Ability to block Beta-1 adrenergic receptor in guinea pig right atria preparation
Measurement: Kd = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 281.35, ALogP 1.44, HBA 4, HBD 3, PSA 78.79, QED 0.64
Compound (SMILES): C=CCOC(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)/C=C/c1ccccc1
InChIKey: XAKUZXTUJXLGOJ-VFNNOXKTSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes
Measurement: Ki = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 361.35, ALogP 1.57, HBA 6, HBD 2, PSA 119, QED 0.37
Compound (SMILES): C=CCOC(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)CCOc1ccccc1
InChIKey: NYQOFWFZEWZBLQ-AWEZNQCLSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 379.37, ALogP 1.32, HBA 7, HBD 2, PSA 128.23, QED 0.41
Compound (SMILES): C=CCOC(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)CCc1ccccc1
InChIKey: MYWMHOLKVAWHMK-AWEZNQCLSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 363.37, ALogP 1.49, HBA 6, HBD 2, PSA 119, QED 0.45
Compound (SMILES): C=CCOC(=O)N[C@@H](CC(=O)O)C(=O)CNC(c1ccccc1)c1ccccc1
InChIKey: AHDRMQFVVNWSJC-SFHVURJKSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 396.44, ALogP 2.69, HBA 5, HBD 3, PSA 104.73, QED 0.5
Compound (SMILES): O=C(Cc1cccnc1)NCc1cc2cc(C(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)ccc2o1
InChIKey: VNANBBILBWSYKI-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Ability to displace [3H]oxytocin from human OT receptor (hOT)
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 524.58, ALogP 4.45, HBA 6, HBD 1, PSA 104.98, QED 0.4
Compound (SMILES): O=C1c2cc(Br)ccc2[C@@H]2[C@H](C(=O)O)[C@H](C(=O)O)[C@@H]2c2ccc(Br)cc21
InChIKey: UIRWQOJPYZYVQA-GEEKYZPCSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards cloned human ETA receptor
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 480.11, ALogP 4.04, HBA 3, HBD 2, PSA 91.67, QED 0.68
Compound (SMILES): C=CCOC(=O)N[C@@H](CC(=O)O)C(=O)CNCc1ccccc1
InChIKey: BVCXMTLCMLGLKJ-ZDUSSCGKSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 320.35, ALogP 1.1, HBA 5, HBD 3, PSA 104.73, QED 0.56
Compound (SMILES): CO[C@]12C=CC3(CC14CCC(C)(C)[C@H]4O)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)[C@@H]2O5
InChIKey: ZKAKTJKHXAIHBA-DDXVUPJYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to cloned human Opioid receptor mu 1 transfected into hamster ovary cells using [3H]DAMGO as a radioligand.
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 463.62, ALogP 3.94, HBA 5, HBD 2, PSA 62.16, QED 0.67
Compound (SMILES): Nc1nc(N)c(CCCCNc2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)c(O)n1
InChIKey: PRFWJWXSGBDTCD-UHFFFAOYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: In vitro inhibition of hog liver GAR transformylase with (6R)-10-formyl-FH4 as cofactor
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 446.46, ALogP 0.83, HBA 9, HBD 7, PSA 213.78, QED 0.23
Compound (SMILES): Nc1ncnc(O)c1CCCNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: OVOJUUKWFJJMEQ-UHFFFAOYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: In vitro inhibition of hog liver GAR transformylase with (6R)-10-formyl-FH4 as cofactor
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 417.42, ALogP 0.86, HBA 8, HBD 6, PSA 187.76, QED 0.29
Compound (SMILES): O=C(Cn1cc(C(F)(F)F)ccc1=O)NCc1cc2cc(C(=O)N3CCC(N4C(=O)OCc5c(F)cccc54)CC3)ccc2o1
InChIKey: FESIIPZFKBGEAR-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of 3[H]oxytocin from human oxytocin receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 626.56, ALogP 4.83, HBA 7, HBD 1, PSA 114.09, QED 0.31
Compound (SMILES): O=C(Cn1cc(C(F)(F)F)ccc1=O)NCc1cc2cc(C(=O)N3CCC(N4C(=O)CCc5ccccc54)CC3)ccc2o1
InChIKey: NXQGFCUKSGCHNS-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of 3[H]oxytocin from human oxytocin receptor
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 606.6, ALogP 4.51, HBA 6, HBD 1, PSA 104.86, QED 0.35
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)CCCCc1ccccc1)C(C)C
InChIKey: HZSYROXMXVMKLR-KKVFFSDCSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Binding affinity to Caspase-8 (unknown origin) using Ac-IETD-AFC as substrate assessed as inhibition constant
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 624.74, ALogP 2.03, HBA 7, HBD 6, PSA 191, QED 0.14
Compound (SMILES): C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)CC2c3ccccc3C(C1=O)c1ccccc12)CCCN1C(=O)c2ccccc2C1=O
InChIKey: HTJLDWOQNWFICD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Ability to dissociate radioligand [3H]NMS from muscarinic acetylcholine receptor M2 of porcine heart
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 664.89, ALogP 5.81, HBA 4, HBD 0, PSA 74.76, QED 0.12
Compound (SMILES): C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2cc3ccccc3cc2C1=O)CCCN1C(=O)c2ccccc2C1=O
InChIKey: FVODIWLVMJQBHY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Ability to dissociate radioligand [3H]NMS from muscarinic acetylcholine receptor M2 of porcine heart
Measurement: EC50 = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 598.79, ALogP 5.23, HBA 4, HBD 0, PSA 74.76, QED 0.14
Compound (SMILES): COC(=O)CCCc1ccc(OCC(O)CNC(C)C)cc1
InChIKey: PREDKHPXTWSQOY-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Ability to block Beta-1 adrenergic receptor in guinea pig right atria preparation
Measurement: Kd = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 309.41, ALogP 1.92, HBA 5, HBD 2, PSA 67.79, QED 0.65
Compound (SMILES): COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1
InChIKey: AQNDDEOPVVGCPG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.38, ALogP 1.53, HBA 5, HBD 2, PSA 67.79, QED 0.68
Compound (SMILES): CCOC(=O)c1ccc(OCC(O)CNC(C)C)cc1
InChIKey: SLTRHTRCERUIHA-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of rat microsomal squalene synthase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 281.35, ALogP 1.6, HBA 5, HBD 2, PSA 67.79, QED 0.71
Compound (SMILES): Nc1nc(N)c(CCCOc2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)c(O)n1
InChIKey: OMMVRUKMUVIFFB-UHFFFAOYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: In vitro inhibition of hog liver GAR transformylase with (6R)-10-formyl-FH4 as cofactor
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 433.42, ALogP 0.41, HBA 9, HBD 6, PSA 210.98, QED 0.27
Compound (SMILES): CCOC1c2ccccc2C(=O)N1CCC[N+](C)(C)CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1OCC
InChIKey: DBSCEDCAWDDZPW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Ability to dissociate radioligand [3H]NMS from muscarinic acetylcholine receptor M2 of porcine heart
Measurement: EC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 608.87, ALogP 5.86, HBA 4, HBD 0, PSA 59.08, QED 0.15
Compound (SMILES): C[N+](C)(CCCCCC[N+](C)(C)CCCN1Cc2ccccc2C1=O)CCCN1Cc2ccccc2C1=O
InChIKey: JXTFRADQSSIBFG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Ability to dissociate radioligand [3H]NMS from muscarinic acetylcholine receptor M2 of porcine heart
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 520.76, ALogP 4.79, HBA 2, HBD 0, PSA 40.62, QED 0.25
Compound (SMILES): CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O
InChIKey: LXMAJSXOCKLTOT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Ability to dissociate radioligand [3H]NMS from muscarinic acetylcholine receptor M2 of porcine heart
Measurement: EC50 = 53951.06 nM (pChEMBL 4.269999980926514)
Descriptors: MW 317.45, ALogP 3.33, HBA 2, HBD 0, PSA 37.38, QED 0.4
Compound (SMILES): CC(=O)NCC(=O)NCc1cc2cc(C(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)ccc2o1
InChIKey: OZHDGCVFOGHNHP-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Ability to displace [3H]oxytocin from human OT receptor (hOT)
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 504.54, ALogP 2.95, HBA 6, HBD 2, PSA 121.19, QED 0.53
Compound (SMILES): c1ccc(COCCCOc2ccc([C@@H]3[C@@H](OCc4ccc5ccccc5c4)CNC[C@H]3OCCN3CCOCC3)cc2)cc1
InChIKey: QPDCVHOOSRJVPI-XWTVRQILSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against purified recombinant human renin
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 610.8, ALogP 5.82, HBA 7, HBD 1, PSA 61.42, QED 0.17
Compound (SMILES): CCOC(=O)CCNCC(O)COc1ccc(OC)cc1
InChIKey: ASCJYWNNUNMICY-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro ability to block beta-1 adrenergic receptor in guinea pig right atria.
Measurement: Kd = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 297.35, ALogP 0.98, HBA 6, HBD 2, PSA 77.02, QED 0.5
Compound (SMILES): CCOC(=O)CCNCC(O)COc1cccc(OC)c1
InChIKey: WEQFUJZGDTXOHY-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro ability to block beta-1 adrenergic receptor in guinea pig right atria.
Measurement: Kd = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 297.35, ALogP 0.98, HBA 6, HBD 2, PSA 77.02, QED 0.5
Compound (SMILES): C=CCOC(=O)N[C@@H](CC(=O)O)C(=O)CN(C)CCc1ccccc1
InChIKey: IVXGBGBZNCCUKC-HNNXBMFYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 348.4, ALogP 1.49, HBA 5, HBD 2, PSA 95.94, QED 0.59
Compound (SMILES): C=CCOC(=O)N[C@@H](CC(=O)O)C(=O)CNC(Cc1ccccc1)c1ccccc1
InChIKey: CGIJJJUADBKOLS-ANYOKISRSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes
Measurement: Ki = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 410.47, ALogP 2.88, HBA 5, HBD 3, PSA 104.73, QED 0.46
Compound (SMILES): CO[C@]12C=CC3(CC14CCC[C@H]4O)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)[C@@H]2O5
InChIKey: RLFSNZBLDVZMLA-MCRZJHBZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to cloned human Opioid receptor mu 1 transfected into hamster ovary cells using [3H]DAMGO as a radioligand.
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 435.56, ALogP 3.31, HBA 5, HBD 2, PSA 62.16, QED 0.71
Compound (SMILES): CCCCCCCNC(=O)c1coc(C2C3CCC(O3)C2Cc2ccccc2CCC(=O)O)n1
InChIKey: XWBBCTZADGJYFD-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibitory binding activity against TXA2 receptor in human platelet membrane, using [3H]-SQ 29548 as the radioligand
Measurement: Kd = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 468.59, ALogP 4.9, HBA 5, HBD 2, PSA 101.66, QED 0.41
Compound (SMILES): CCCCCCCCCCNC(=O)c1coc(C2C3CCC(O3)C2Cc2ccccc2CCC(=O)O)n1
InChIKey: COFUPBQMJDTNIS-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibitory binding activity against TXA2 receptor in human platelet membrane, using [3H]-SQ 29548 as the radioligand
Measurement: Kd = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 510.68, ALogP 6.07, HBA 5, HBD 2, PSA 101.66, QED 0.27
Compound (SMILES): C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O)CCCN1C(=O)c2ccccc2C1=O
InChIKey: CRXYGJUBYBTJCZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Ability to dissociate radioligand [3H]NMS from muscarinic acetylcholine receptor M2 of porcine heart
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 598.79, ALogP 5.23, HBA 4, HBD 0, PSA 74.76, QED 0.14
Compound (SMILES): Cc1cc(C(=O)NC(CCC(=O)O)C(=O)O)ccc1NCCCc1c(N)nc(N)nc1O
InChIKey: QCYMBNSAURMPDS-UHFFFAOYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: In vitro inhibition of hog liver GAR transformylase with (6R)-10-formyl-FH4 as cofactor
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 446.46, ALogP 0.75, HBA 9, HBD 7, PSA 213.78, QED 0.24
Compound (SMILES): CC(=O)Oc1ccc(/C=C/C(=O)NCC(NC(=O)/C=C/c2ccc(OC(C)=O)c(OC(C)=O)c2)C(=O)O)cc1OC(C)=O
InChIKey: OGYFOUPGPIQYNE-MKICQXMISA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Compound was evaluated for the inhibitory concentration against HIV-1 integrase by radiolabeled oligonucleotide-based assay 3''-processing
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 596.55, ALogP 1.8, HBA 11, HBD 3, PSA 200.7, QED 0.18
Compound (SMILES): Nc1nc(N)c(CCCNc2ccc(C(=O)NC(CCC(=O)O)C(=O)O)c(F)c2)c(O)n1
InChIKey: AOYAXFYMQQHMIW-UHFFFAOYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: In vitro inhibition of hog liver GAR transformylase with (6R)-10-formyl-FH4 as cofactor
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 450.43, ALogP 0.58, HBA 9, HBD 7, PSA 213.78, QED 0.23
Compound (SMILES): CCCSCC(NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O
InChIKey: IJQSYVSEZCHJFD-IENPIDJESA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition constant of compound against binding of Yeast Glyoxalase I
Measurement: Ki = 93325.43 nM (pChEMBL 4.03000020980835)
Descriptors: MW 349.41, ALogP -0.99, HBA 6, HBD 5, PSA 158.82, QED 0.28
Compound (SMILES): COC1c2ccccc2C(=O)N1CCC[N+](C)(C)CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1OC
InChIKey: HDNZNYXLRFEGAS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Ability to dissociate radioligand [3H]NMS from muscarinic acetylcholine receptor M2 of porcine heart
Measurement: EC50 = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 580.81, ALogP 5.08, HBA 4, HBD 0, PSA 59.08, QED 0.19
Compound (SMILES): O=C(Cn1cc(C(F)(F)F)ccc1=O)NCc1cc2cc(C(=O)N3CCC(N4C(=O)OCc5cccc(F)c54)CC3)ccc2o1
InChIKey: MGOLTKVLJUZLJV-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of 3[H]oxytocin from human oxytocin receptor
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 626.56, ALogP 4.83, HBA 7, HBD 1, PSA 114.09, QED 0.31
Compound (SMILES): O=C(Cn1cc(C(F)(F)F)ccc1=O)NCc1cc2cc(C(=O)N3CCC(N4C(=O)OCc5ccc(F)cc54)CC3)ccc2o1
InChIKey: NYMPFDCNGNXBHO-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of 3[H]oxytocin from human oxytocin receptor
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 626.56, ALogP 4.83, HBA 7, HBD 1, PSA 114.09, QED 0.31
Compound (SMILES): O=C(Cn1cc(C(F)(F)F)ccc1=O)NCc1cc2cc(C(=O)N3CCC(N4C(=O)OCc5cc(F)ccc54)CC3)ccc2o1
InChIKey: PAPBDNSSFFZIEH-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of 3[H]oxytocin from human oxytocin receptor
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 626.56, ALogP 4.83, HBA 7, HBD 1, PSA 114.09, QED 0.31
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@@H]1Oc1ccccc1)OCc1ccccc1
InChIKey: NGAUZCRIRRLFOO-SGIRGMQISA-N
Target: Cathepsin B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00787
Assay: Inhibition of recombinant rat Cathepsin B
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 459.5, ALogP 2.54, HBA 5, HBD 3, PSA 105.76, QED 0.43
Compound (SMILES): O=C1CCC(c2ccc(-n3cnc4ccccc43)cc2)=NN1
InChIKey: DGILEKCXNQODOP-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibitory concentration against cAMP PDE II enzyme in guinea pig
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 290.33, ALogP 2.64, HBA 4, HBD 1, PSA 59.28, QED 0.79
Compound (SMILES): O=C(c1ccc2oc(CN3CCC(n4cc(C(F)(F)F)ccc4=O)CC3)cc2c1)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: HAOPKRIOLHXGOQ-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of 3[H]oxytocin from human oxytocin receptor
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 634.66, ALogP 6.21, HBA 7, HBD 0, PSA 88.23, QED 0.26
Compound (SMILES): CCCCS(=O)(=O)NC(CC(=O)O)CC(=O)N1CCC(CCCC2CCNCC2)CC1
InChIKey: FQAXZJXGVJQPRG-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of [125I]- Fg binding to fibrinogen receptor of activated human platelets
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 459.65, ALogP 2.35, HBA 5, HBD 3, PSA 115.81, QED 0.39
Compound (SMILES): CCCCS(=O)(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC(CCCC2CCNCC2)CC1
InChIKey: BUZQWLPEIIBEPQ-FQEVSTJZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of [125I]- Fg binding to fibrinogen receptor of activated human platelets
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 459.65, ALogP 2.35, HBA 5, HBD 3, PSA 115.81, QED 0.39
Compound (SMILES): CCOC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1
InChIKey: BQELVJOBZCACSW-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Ability to block Beta-1 adrenergic receptor in guinea pig right atria preparation
Measurement: Kd = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 309.41, ALogP 1.92, HBA 5, HBD 2, PSA 67.79, QED 0.65
Compound (SMILES): COC(=O)CCc1ccccc1OCC(O)CNC(C)C
InChIKey: APJHMFOZRXOKGZ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Ability to block Beta-1 adrenergic receptor in guinea pig right atria preparation
Measurement: Kd = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 295.38, ALogP 1.53, HBA 5, HBD 2, PSA 67.79, QED 0.68
Compound (SMILES): COC(=O)[C@H](COC(=O)/C=C/c1ccc(OC(C)=O)c(OC(C)=O)c1)NC(=O)/C=C/c1ccc(OC(C)=O)c(OC(C)=O)c1
InChIKey: DYNBPLCSQQIQFD-GNLSCFOOSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Compound was evaluated for the inhibitory concentration against HIV-1 integrase by radiolabeled oligonucleotide-based assay 3''-processing
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 611.56, ALogP 2.32, HBA 13, HBD 1, PSA 186.9, QED 0.21
Compound (SMILES): COC(=O)C(COC(=O)/C=C/c1ccc(OC(C)=O)c(OC(C)=O)c1)NC(=O)/C=C/c1ccc(OC(C)=O)c(OC(C)=O)c1
InChIKey: DYNBPLCSQQIQFD-QHKWOANTSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Compound was evaluated for the inhibitory concentration against HIV-1 integrase by radiolabeled oligonucleotide-based assay 3''-processing
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 611.56, ALogP 2.32, HBA 13, HBD 1, PSA 186.9, QED 0.21
Compound (SMILES): COC(=O)C(COC(=O)/C=C/c1ccc(OC(C)=O)c(OC(C)=O)c1)OC(=O)/C=C/c1ccc(OC(C)=O)c(OC(C)=O)c1
InChIKey: FIXAUSHLUBEOCJ-QHKWOANTSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Compound was evaluated for the inhibitory concentration against HIV-1 integrase by radiolabeled oligonucleotide-based assay 3''-processing
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 612.54, ALogP 2.74, HBA 14, HBD 0, PSA 184.1, QED 0.15