lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2c(N3CCN(CCCc4cccc5c4OCC(=O)N5C)[C@H](C)C3)cc(F)cc2n1
InChIKey: QEDKPWFZXOCKMT-LJQANCHMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5HT1A assessed as GTPgammaS binding by scintillation proximity assay in presence of 5-HT
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 462.57, ALogP 4.18, HBA 5, HBD 0, PSA 48.91, QED 0.57
Compound (SMILES): CN(C)Cc1ccc(Nc2nc3ncnc(Nc4ccc(F)c(Cl)c4)c3s2)cc1
InChIKey: LURCBUMOAWQHLM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 428.92, ALogP 5.43, HBA 7, HBD 2, PSA 65.97, QED 0.43
Compound (SMILES): CN(C)CCc1ccc(Nc2nc3ncnc(Nc4ccc(F)c(Cl)c4)c3s2)cc1
InChIKey: DKDKYLIXOSFJHV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 442.95, ALogP 5.47, HBA 7, HBD 2, PSA 65.97, QED 0.4
Compound (SMILES): Fc1ccc(Nc2ncnc3nc(Nc4ccc(CN5CCCC5)cc4)sc23)cc1Cl
InChIKey: OZKNISAADTWAGZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 454.96, ALogP 5.96, HBA 7, HBD 2, PSA 65.97, QED 0.37
Compound (SMILES): Fc1ccc(Nc2ncnc3nc(Nc4ccc(CN5CCOCC5)cc4)sc23)cc1Cl
InChIKey: ZUSZRGNCVDXEAU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 470.96, ALogP 5.2, HBA 8, HBD 2, PSA 75.2, QED 0.4
Compound (SMILES): COc1cc(O)cc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c12
InChIKey: RJBAXROZAXAEEM-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of NOX4 expressed in HEK293 FS cells assessed as H2O2 production by H2O2/Tyr/LPO assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 316.26, ALogP 2.29, HBA 7, HBD 4, PSA 120.36, QED 0.54
Compound (SMILES): Cc1cc(F)ccc1NCc1cc(C(=O)O)cc(Cl)n1
InChIKey: IBJHFXWULONXCF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by luminescent kinase glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.71, ALogP 3.49, HBA 3, HBD 2, PSA 62.22, QED 0.85
Compound (SMILES): Cc1cc(F)ccc1NCc1cc(C(=O)NCCO)cc(NCCO)n1
InChIKey: YLPGGNXEZHUECX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by luminescent kinase glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.41, ALogP 1.27, HBA 6, HBD 5, PSA 106.51, QED 0.46
Compound (SMILES): Cc1cc(F)ccc1NCc1cc(C(=O)N2CCC(O)C2)cc(N2CCC(O)C2)n1
InChIKey: FOSJNRHQEFRIMR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by luminescent kinase glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.48, ALogP 1.92, HBA 6, HBD 3, PSA 88.93, QED 0.69
Compound (SMILES): O=C(O)c1ccnc(N2CCOCC2)c1
InChIKey: OVOIVNZYILYGKU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by luminescent kinase glo assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 208.22, ALogP 0.62, HBA 4, HBD 1, PSA 62.66, QED 0.77
Compound (SMILES): CCOC(=O)c1ccnc(N2CCOCC2)c1
InChIKey: UBQGLKBSCMRITK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by luminescent kinase glo assay
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 236.27, ALogP 1.09, HBA 5, HBD 0, PSA 51.66, QED 0.74
Compound (SMILES): Fc1cc(Cl)ccc1CNC1CCN(C2C3CC4CC(C3)CC2C4)CC1
InChIKey: SPYCOXXWISSDNI-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from human CXCR3 expressed in HEK293T cells
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 376.95, ALogP 4.86, HBA 2, HBD 1, PSA 15.27, QED 0.81
Compound (SMILES): Fc1cc(Cl)ccc1CN1CCCC(NC2C3CC4CC(C3)CC2C4)C1
InChIKey: VZFYJYRCJBYCBF-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from human CXCR3 expressed in HEK293T cells
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 376.95, ALogP 4.86, HBA 2, HBD 1, PSA 15.27, QED 0.81
Compound (SMILES): Fc1cc(Cl)ccc1CN1CCCN(C2C3CC4CC(C3)CC2C4)CC1
InChIKey: ABQUUDCBIQXIGV-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from human CXCR3 expressed in HEK293T cells
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 376.95, ALogP 4.81, HBA 2, HBD 0, PSA 6.48, QED 0.75
Compound (SMILES): O=C(Nc1ccc(Cl)cc1F)N1CCC(NC2C3CC4CC(C3)CC2C4)CC1
InChIKey: HAHVJZYYIZLSRB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from human CXCR3 expressed in HEK293T cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 405.95, ALogP 4.89, HBA 2, HBD 2, PSA 44.37, QED 0.75
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(N)cc2)cc1OC
InChIKey: QKPHRSWFCYOYQF-YCRREMRBSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1
Measurement: Ki = 5.13 nM (pChEMBL 8.289999961853027)
Descriptors: MW 283.33, ALogP 3.18, HBA 4, HBD 1, PSA 61.55, QED 0.52
Compound (SMILES): O=C(NC1CCCCC1)c1cc2ccc(OCc3ccccc3)cc2oc1=O
InChIKey: KSVJRMDHPQQMRA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine by fluorimetric method
Measurement: IC50 = 64450 nM (pChEMBL 4.190000057220459)
Descriptors: MW 377.44, ALogP 4.43, HBA 4, HBD 1, PSA 68.54, QED 0.67
Compound (SMILES): CC(C)NC(=O)c1cc2ccc(OCc3ccccc3)cc2oc1=O
InChIKey: BSAXXWBAKRVPBS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine by fluorimetric method
Measurement: IC50 = 63520 nM (pChEMBL 4.199999809265137)
Descriptors: MW 337.38, ALogP 3.51, HBA 4, HBD 1, PSA 68.54, QED 0.72
Compound (SMILES): CC(C)CNC(=O)c1cc2ccc(OCc3ccccc3)cc2oc1=O
InChIKey: BHLPOOVJFYXSFF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine by fluorimetric method
Measurement: IC50 = 58640 nM (pChEMBL 4.230000019073486)
Descriptors: MW 351.4, ALogP 3.76, HBA 4, HBD 1, PSA 68.54, QED 0.69
Compound (SMILES): CC(C)c1ccc(NC(=O)c2cc3ccc(OCc4ccccc4)cc3oc2=O)cc1
InChIKey: NOWKVFZIFYZZQO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine by fluorimetric method
Measurement: IC50 = 60930 nM (pChEMBL 4.210000038146973)
Descriptors: MW 413.47, ALogP 5.75, HBA 4, HBD 1, PSA 68.54, QED 0.41
Compound (SMILES): N#Cc1c(F)c(F)c(NC(=O)c2cc3ccc(OCc4ccccc4)cc3oc2=O)c(F)c1F
InChIKey: GGUDBRNWUWDZQQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine by fluorimetric method
Measurement: IC50 = 61380 nM (pChEMBL 4.210000038146973)
Descriptors: MW 468.36, ALogP 5.05, HBA 5, HBD 1, PSA 92.33, QED 0.25
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCCNCCc2cccc(F)c2)c1
InChIKey: NESZTSPBRDBHCW-FXAWDEMLSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli assessed as nitric oxide formation by hemoglobin capture assay
Measurement: Ki = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 372.49, ALogP 2.09, HBA 5, HBD 3, PSA 72.2, QED 0.59
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2NC(=O)CNCCc2cccc(F)c2)c1
InChIKey: ATHLQWRHZJQYBB-QFBILLFUSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli assessed as nitric oxide formation by hemoglobin capture assay
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 385.49, ALogP 1.19, HBA 5, HBD 4, PSA 92.07, QED 0.51
Compound (SMILES): O=[N+]([O-])c1cnc(Sc2nnc(Sc3ncc([N+](=O)[O-])s3)s2)s1
InChIKey: QYKQHNTWQJPQOZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.48, ALogP 3.57, HBA 13, HBD 0, PSA 137.84, QED 0.44
Compound (SMILES): Nc1nnc(Sc2ncc([N+](=O)[O-])s2)s1
InChIKey: NQQBNZBOOHHVQP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 261.31, ALogP 1.64, HBA 9, HBD 1, PSA 107.83, QED 0.66
Compound (SMILES): Nc1nnc(SCc2ccc(F)cc2)s1
InChIKey: OPAKWVMMTCNRJQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 241.32, ALogP 2.55, HBA 5, HBD 1, PSA 51.8, QED 0.84
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCC(N)=O)[nH]c3ccc([N+](=O)[O-])cc23)c1
InChIKey: YWGLKPMNDYPLCU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 444.47, ALogP 2.13, HBA 6, HBD 3, PSA 165.26, QED 0.37
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCC(N)=O)[nH]c3ccc(Cl)c(F)c23)c1
InChIKey: RDHOEFVZKJXQAV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 451.91, ALogP 3.02, HBA 4, HBD 3, PSA 122.12, QED 0.53
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)CC(N)=O)[nH]c3ccc(Cl)cc23)c1
InChIKey: QXXKLWAJMOTPFM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 447.94, ALogP 3.26, HBA 4, HBD 3, PSA 122.12, QED 0.54
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)CC(N)=O)[nH]c3ccc(Br)cc23)c1
InChIKey: RAIITPDNSBACNY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 492.4, ALogP 3.37, HBA 4, HBD 3, PSA 122.12, QED 0.49
Compound (SMILES): COc1ccc(/C=C2\C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)c(OC)c1
InChIKey: ZUBSUDRNEZDHJU-NTUHNPAUSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Dyrk1 autophosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 393.23, ALogP 3.47, HBA 4, HBD 1, PSA 67.87, QED 0.64
Compound (SMILES): COc1cc(/C=C2\C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)cc(OC)c1
InChIKey: KDDXZFUQNCRZCD-VGOFMYFVSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Dyrk1 autophosphorylation
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 393.23, ALogP 3.47, HBA 4, HBD 1, PSA 67.87, QED 0.64
Compound (SMILES): O=C1NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1cc(O)cc(O)c1
InChIKey: ZSXQKWCTEKWDMA-LFYBBSHMSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Dyrk1 autophosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 365.17, ALogP 2.87, HBA 4, HBD 3, PSA 89.87, QED 0.56
Compound (SMILES): O=C1NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1cccc(Cl)c1Cl
InChIKey: MCBIFYMUYPHTEO-UXBLZVDNSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Dyrk1 autophosphorylation
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 402.06, ALogP 4.76, HBA 2, HBD 1, PSA 49.41, QED 0.58
Compound (SMILES): O=C1NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1c(Cl)cccc1Cl
InChIKey: LKAQXHCYYWLPMT-JXMROGBWSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Dyrk1 autophosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 402.06, ALogP 4.76, HBA 2, HBD 1, PSA 49.41, QED 0.58
Compound (SMILES): CN(C)CC(NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1)c1ccccc1
InChIKey: ORXJSAVDNFYTHE-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 469.41, ALogP 5.09, HBA 4, HBD 2, PSA 61.02, QED 0.41
Compound (SMILES): NCCC(NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1)c1ccccc1
InChIKey: LFVNJRHXJWMHHS-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 455.38, ALogP 4.87, HBA 4, HBD 3, PSA 83.8, QED 0.39
Compound (SMILES): NCCCC(NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1)c1ccccc1
InChIKey: WURGOIXNFGPAMJ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 469.41, ALogP 5.26, HBA 4, HBD 3, PSA 83.8, QED 0.35
Compound (SMILES): NCC(Cc1ccccc1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1
InChIKey: FLJNUPIJNHQZPV-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 455.38, ALogP 4.35, HBA 4, HBD 3, PSA 83.8, QED 0.4
Compound (SMILES): CNCC(Cc1ccccc1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1
InChIKey: BRLXUPIHNDAEAI-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 469.41, ALogP 4.61, HBA 4, HBD 3, PSA 69.81, QED 0.37
Compound (SMILES): CCNCc1nc2c3ccccc3nc(N)c2n1CC(C)(C)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: DNEDCWMVRFQJSN-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 expressed in HEK293 cells by spectrophotometry in presence of 250 ng/mL gardiquimod
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 313.4, ALogP 2.05, HBA 6, HBD 3, PSA 88.99, QED 0.67
Compound (SMILES): CCNCc1nc2c3ccccc3ncc2n1CC(C)(C)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: BAEDINPFBRUTPA-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 expressed in HEK293 cells by spectrophotometry in presence of 250 ng/mL gardiquimod
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 298.39, ALogP 2.46, HBA 5, HBD 2, PSA 62.97, QED 0.76
Compound (SMILES): NCCc1cc(F)c(F)cc1F
InChIKey: CASLOKJJRHKAFN-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 175.15, ALogP 1.61, HBA 1, HBD 1, PSA 26.02, QED 0.68
Compound (SMILES): CC(C)[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: UKFPOHCGWGOPQQ-LLVKDONJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 217.23, ALogP 2.63, HBA 1, HBD 1, PSA 26.02, QED 0.77
Compound (SMILES): Cc1ccc2c(N3CCN(CCCc4cccc5c4OCC(=O)N5)CC3)cccc2n1
InChIKey: ACMJXMGGOZMZJM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5HT1A assessed as GTPgammaS binding by scintillation proximity assay in presence of 5-HT
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 416.53, ALogP 3.63, HBA 5, HBD 1, PSA 57.7, QED 0.69
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](SCc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: WEAYCSPHFSYTEA-ZQGJOIPISA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 600.63, ALogP 0.23, HBA 15, HBD 1, PSA 205.3, QED 0.29
Compound (SMILES): OC[C@@H]1CCCN1Cc1ccc(Nc2nc3ncnc(Nc4ccc(F)c(Cl)c4)c3s2)cc1
InChIKey: NBTIZPGKEWLXFV-KRWDZBQOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 484.99, ALogP 5.32, HBA 8, HBD 3, PSA 86.2, QED 0.33
Compound (SMILES): CCc1nccn1Cc1ccc(Nc2nc3ncnc(Nc4ccc(F)c(Cl)c4)c3s2)cc1
InChIKey: YWBUMHFXOAMBLH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 479.97, ALogP 6.17, HBA 8, HBD 2, PSA 80.55, QED 0.29
Compound (SMILES): C#Cc1cccc(Nc2ncnc3nc(Nc4ccc(CN5CCOCC5)cc4)sc23)c1
InChIKey: VLZLKHGQUWVLCJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 442.55, ALogP 4.39, HBA 8, HBD 2, PSA 75.2, QED 0.43
Compound (SMILES): CN1CCN(Cc2ccc(Nc3nc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4s3)cc2)CC1
InChIKey: ANGBZYNNANAOBU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 590.13, ALogP 6.69, HBA 9, HBD 2, PSA 78.44, QED 0.2
Compound (SMILES): N=C(N)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: UYGNDEAYDITYQP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor 10a
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 393.83, ALogP 3.52, HBA 4, HBD 4, PSA 120.96, QED 0.39
Compound (SMILES): N=C(NO)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: JXKVEFPPSTUJRC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor 10a
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 409.83, ALogP 3.54, HBA 5, HBD 5, PSA 127.2, QED 0.25
Compound (SMILES): CONC(=N)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: OEJJBIPXZLQWGE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor 10a
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 423.86, ALogP 3.72, HBA 5, HBD 4, PSA 116.2, QED 0.27
Compound (SMILES): N=C(NN)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: UJICBXKPVDQMID-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor 10a
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 408.85, ALogP 3.03, HBA 5, HBD 5, PSA 132.99, QED 0.19
Compound (SMILES): CN(C)NC(=N)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: XIYSICLOFPYCTK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor 10a
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 436.9, ALogP 3.63, HBA 5, HBD 4, PSA 110.21, QED 0.27
Compound (SMILES): COC(=O)c1ccc(CN2CCC(N[C@@H]3C[C@H]4CC[C@]3(C)C4(C)C)CC2)cc1
InChIKey: OQLGXTGOHZHUPV-ZYKOEDHHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from human CXCR3 expressed in HEK293T cells
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 384.56, ALogP 4.24, HBA 4, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(C)[C@H](NC1CCN(Cc3cccc(OC(F)(F)F)c3)CC1)C2
InChIKey: XTBSOTFVSMTFAI-ZNLUXHQJSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from human CXCR3 expressed in HEK293T cells
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 410.52, ALogP 5.35, HBA 3, HBD 1, PSA 24.5, QED 0.71
Compound (SMILES): COc1ccccc1CN1CCC(N[C@@H]2C[C@H]3CC[C@]2(C)C3(C)C)CC1
InChIKey: VMTZVCFWJMJLQH-AAIMPIBUSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from human CXCR3 expressed in HEK293T cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 356.55, ALogP 4.46, HBA 3, HBD 1, PSA 24.5, QED 0.84
Compound (SMILES): COc1cccc(CN2CCC(N[C@@H]3C[C@H]4CC[C@]3(C)C4(C)C)CC2)c1
InChIKey: UYZOQSDBCHBTSN-AAIMPIBUSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from human CXCR3 expressed in HEK293T cells
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 356.55, ALogP 4.46, HBA 3, HBD 1, PSA 24.5, QED 0.84
Compound (SMILES): COc1ccc(CN2CCC(N[C@@H]3C[C@H]4CC[C@]3(C)C4(C)C)CC2)cc1
InChIKey: JBHYWQAXVZKPSC-AAIMPIBUSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from human CXCR3 expressed in HEK293T cells
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 356.55, ALogP 4.46, HBA 3, HBD 1, PSA 24.5, QED 0.84
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc(N)cc2)cc(OC)c1OC
InChIKey: HORVIDXMQQVQAS-RUDMXATFSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 10.17 nM (pChEMBL 7.989999771118164)
Descriptors: MW 313.35, ALogP 3.19, HBA 5, HBD 1, PSA 70.78, QED 0.5
Compound (SMILES): COc1ccc(CNC(=O)c2oc(C)cc(=S)c2O)cc1
InChIKey: ABYNUYKRSMWNED-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP1 catalytic domain by fluorescent substrate assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 305.36, ALogP 2.96, HBA 5, HBD 2, PSA 71.7, QED 0.85
Compound (SMILES): COc1ccc(CNC(=O)c2oc(C)cc(=O)c2O)cc1
InChIKey: FDGGHYRGDJKCPG-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3 catalytic domain by fluorescent substrate assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 289.29, ALogP 1.59, HBA 5, HBD 2, PSA 88.77, QED 0.89
Compound (SMILES): Cc1cc(=O)c(O)c(C(=O)NCc2ccc(O)cc2)o1
InChIKey: WBXZBHWAMZPHQM-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3 catalytic domain by fluorescent substrate assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 275.26, ALogP 1.29, HBA 5, HBD 3, PSA 99.77, QED 0.78
Compound (SMILES): Cc1cc(=S)c(O)c(C(=O)NCc2ccc(-c3ccccc3)cc2)o1
InChIKey: ZOMMNLRHGAAUNM-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3 catalytic domain by fluorescent substrate assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 351.43, ALogP 4.62, HBA 4, HBD 2, PSA 62.47, QED 0.67
Compound (SMILES): C[C@@]12CCCN1CC[C@H]2CNC(=O)c1cc(Cl)cc2nc[nH]c12
InChIKey: UVEYNCQCHBIENE-GTNSWQLSSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity at 5HT3 receptor
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 332.83, ALogP 2.82, HBA 3, HBD 2, PSA 61.02, QED 0.91
Compound (SMILES): O=C(Nc1ccccc1Cc1ccccc1)c1cc2ccc(OCc3ccccc3)cc2oc1=O
InChIKey: HENQOVMQRFFCJG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine by fluorimetric method
Measurement: IC50 = 51890 nM (pChEMBL 4.289999961853027)
Descriptors: MW 461.52, ALogP 6.22, HBA 4, HBD 1, PSA 68.54, QED 0.29
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1cc2ccc(OCc3ccccc3)cc2oc1=O
InChIKey: KZZQPCXGVIZFJB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine by fluorimetric method
Measurement: IC50 = 49750 nM (pChEMBL 4.300000190734863)
Descriptors: MW 419.86, ALogP 5.59, HBA 4, HBD 1, PSA 68.54, QED 0.43
Compound (SMILES): COc1ccc(NC(=O)c2cc3ccc(OCc4ccccc4)cc3oc2=O)cc1OC
InChIKey: YCZCJFXNAXPIJI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine by fluorimetric method
Measurement: IC50 = 4390 nM (pChEMBL 5.360000133514404)
Descriptors: MW 431.44, ALogP 4.64, HBA 6, HBD 1, PSA 87, QED 0.43
Compound (SMILES): COc1cc(NC(=O)c2cc3ccc(OCc4ccccc4)cc3oc2=O)cc(OC)c1
InChIKey: IOMBASOJMPWCSJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine by fluorimetric method
Measurement: IC50 = 52890 nM (pChEMBL 4.28000020980835)
Descriptors: MW 431.44, ALogP 4.64, HBA 6, HBD 1, PSA 87, QED 0.43
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCOCCc2cccc(F)c2)c1
InChIKey: AQFHFNHZQKRGMW-FXAWDEMLSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli assessed as nitric oxide formation by hemoglobin capture assay
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 372.49, ALogP 2.09, HBA 5, HBD 3, PSA 72.2, QED 0.59
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCC(=O)NCCc2cccc(F)c2)c1
InChIKey: PZTBTGQUGHVYDA-QFBILLFUSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli assessed as nitric oxide formation by hemoglobin capture assay
Measurement: Ki = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 386.47, ALogP 1.62, HBA 5, HBD 3, PSA 89.27, QED 0.64
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCCNC(=O)Cc2cccc(F)c2)c1
InChIKey: LQOAEIKGTGAPOE-QFBILLFUSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli assessed as nitric oxide formation by hemoglobin capture assay
Measurement: Ki = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 386.47, ALogP 1.62, HBA 5, HBD 3, PSA 89.27, QED 0.6
Compound (SMILES): CC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C(N)=O)o1
InChIKey: BJHALUAJGWMBRF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in Sprague-Dawley rat cerebellar membrane by liquid scintillation spectrometry
Measurement: IC50 = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 490.78, ALogP 5.95, HBA 6, HBD 1, PSA 99.83, QED 0.38
Compound (SMILES): O=[N+]([O-])c1cnc(Sc2nnc(O)n2-c2ccc3c(c2)OCCO3)s1
InChIKey: QFRLDZGQEZCCJZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 379.38, ALogP 2.26, HBA 11, HBD 1, PSA 125.43, QED 0.54
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)Nc1cccc(Cl)c1
InChIKey: YNQJOYPWARSHGJ-ONNFQVAWSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation by measuring N6-mA and A level incubated for 2 hrs by HPLC-MS/MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 359.73, ALogP 3.21, HBA 6, HBD 3, PSA 136.49, QED 0.25
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)CC(N)=O)[nH]c3ccc([N+](=O)[O-])cc23)c1
InChIKey: WTEMMOWSBJSVCE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 458.5, ALogP 2.52, HBA 6, HBD 3, PSA 165.26, QED 0.36
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)CC(N)=O)[nH]c3ccc(Cl)c(F)c23)c1
InChIKey: KBNLUWZXFHNUPZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51
Measurement: IC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 465.93, ALogP 3.4, HBA 4, HBD 3, PSA 122.12, QED 0.52
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCS(N)(=O)=O)[nH]c3ccc(Cl)cc23)c1
InChIKey: RMXYGIHJODGJHN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 469.97, ALogP 2.29, HBA 5, HBD 3, PSA 139.19, QED 0.51
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCS(N)(=O)=O)[nH]c3ccc(Br)cc23)c1
InChIKey: ZRYHQJAOERFYMX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 514.42, ALogP 2.4, HBA 5, HBD 3, PSA 139.19, QED 0.46
Compound (SMILES): O=C1NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1ccc(F)c(F)c1
InChIKey: SWKODYFIAJOGRC-BJMVGYQFSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Dyrk1 autophosphorylation
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 369.15, ALogP 3.73, HBA 2, HBD 1, PSA 49.41, QED 0.65
Compound (SMILES): O=C1NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1ccc(O)c([N+](=O)[O-])c1
InChIKey: CAHIBDAWQAMAMK-BJMVGYQFSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Dyrk1 autophosphorylation
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 394.17, ALogP 3.07, HBA 5, HBD 2, PSA 112.78, QED 0.36
Compound (SMILES): COc1cc(/C=C2\C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)cc(OC)c1O
InChIKey: ZBCNQXQJULWTIN-VZUCSPMQSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Dyrk1 autophosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 409.23, ALogP 3.18, HBA 5, HBD 2, PSA 88.1, QED 0.6
Compound (SMILES): COc1ccccc1/C=C1\C(=O)NN(c2ccc(C#N)cc2)C1=O
InChIKey: KEWITSVOFCJIQA-XNTDXEJSSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Dyrk1 autophosphorylation
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 319.32, ALogP 2.03, HBA 4, HBD 1, PSA 82.43, QED 0.69
Compound (SMILES): CCNCC(Cc1ccccc1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1
InChIKey: YGTDSYGYZFQKOY-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 483.44, ALogP 5, HBA 4, HBD 3, PSA 69.81, QED 0.33
Compound (SMILES): CC(C)NCC(Cc1ccccc1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1
InChIKey: SVEQZZDCYHGRFD-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 497.46, ALogP 5.39, HBA 4, HBD 3, PSA 69.81, QED 0.31
Compound (SMILES): NC[C@@H](Cc1ccccc1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1
InChIKey: FLJNUPIJNHQZPV-CQSZACIVSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 455.38, ALogP 4.35, HBA 4, HBD 3, PSA 83.8, QED 0.4
Compound (SMILES): NC[C@H](Cc1ccccc1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1
InChIKey: FLJNUPIJNHQZPV-AWEZNQCLSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 455.38, ALogP 4.35, HBA 4, HBD 3, PSA 83.8, QED 0.4
Compound (SMILES): NC[C@H](CC1CCCCC1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1
InChIKey: GHUNSPMEIRXTBW-AWEZNQCLSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 461.43, ALogP 5.08, HBA 4, HBD 3, PSA 83.8, QED 0.48
Compound (SMILES): N[C@H](Cc1cc(F)c(F)cc1F)C1CCCCC1
InChIKey: PEHMQVBHFMBVQZ-CQSZACIVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 257.3, ALogP 3.55, HBA 1, HBD 1, PSA 26.02, QED 0.82
Compound (SMILES): N[C@H](Cc1cc(F)c(F)cc1F)CC1CCCCC1
InChIKey: HSHGQNHGWVRBHE-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 271.33, ALogP 3.94, HBA 1, HBD 1, PSA 26.02, QED 0.82
Compound (SMILES): CC(C)(C)[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: KXGJVQJEBXDTOU-LLVKDONJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 231.26, ALogP 3.02, HBA 1, HBD 1, PSA 26.02, QED 0.78
Compound (SMILES): Fc1cc(F)c(C[C@@H]2CCCCN2)cc1F
InChIKey: SZJYHGBXNMRYML-VIFPVBQESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 229.25, ALogP 2.79, HBA 1, HBD 1, PSA 12.03, QED 0.77
Compound (SMILES): COC(=O)c1ccc(C(N)Cc2cc(F)c(F)cc2F)cc1
InChIKey: YGYBYQYARMLNPQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 309.29, ALogP 3.13, HBA 3, HBD 1, PSA 52.32, QED 0.7
Compound (SMILES): CCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(=O)CCCCC
InChIKey: XGPRSRGBAHBMAF-QYSBVNMQSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EPK8
Assay: Activation of mouse TRPV4 S557A mutant expressed in HEK293 cells assessed as increase in intracellular calcium concentration
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 560.73, ALogP 4.19, HBA 8, HBD 3, PSA 130.36, QED 0.19
Compound (SMILES): CCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C4C([C@H]2[C@@H]2C(C)(C)[C@]12OC(=O)CCCCCCCCC)C1(CO)C[C@H]3C(=O)C41C
InChIKey: CRKYLQFXMOPIAZ-WPWJYHCZSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EPK8
Assay: Activation of mouse TRPV4 S557A mutant expressed in HEK293 cells assessed as increase in intracellular calcium concentration
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 656.94, ALogP 7.58, HBA 7, HBD 2, PSA 110.13, QED 0.11
Compound (SMILES): CCCCN(CC)c1nc(C)nc2c1c(C)cn2-c1c(C)cc(C)cc1C.Cl
InChIKey: ZWDLBNCJWNENFF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: binding affinity for human CRF1 receptor in IMR32 neuroblastoma cells
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 364.54, ALogP 5.59, HBA 4, HBD 0, PSA 33.95, QED 0.57
Compound (SMILES): COCCN(CCOC)c1nc(C)nc2c(-c3ccc(OC)cc3C)c(C)nn12
InChIKey: DKAPUZDMFUBEBM-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to CRF1 receptor in human IMR32 cells
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 399.5, ALogP 2.82, HBA 8, HBD 0, PSA 74.01, QED 0.55
Compound (SMILES): NCCNS(=O)(=O)c1ccc(-c2ccnc3[nH]ccc23)cc1
InChIKey: HNQXYQNMPSACKT-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of human recombinant IKK1
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 316.39, ALogP 1.47, HBA 4, HBD 3, PSA 100.87, QED 0.66
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)cc1OC1CCCCC1.Cl
InChIKey: PBPYFBFMRYRLSM-JCOPYZAKSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 536.69, ALogP 4.62, HBA 6, HBD 3, PSA 104.73, QED 0.31
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)cc1Oc1ccccc1.Cl
InChIKey: CLVFKLZXDQEISU-JCOPYZAKSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 530.65, ALogP 4.7, HBA 6, HBD 3, PSA 104.73, QED 0.24
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)cc1OC1CCCCCC1.Cl
InChIKey: FYGJQIODTWCLHF-JMAPEOGHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 550.72, ALogP 5.01, HBA 6, HBD 3, PSA 104.73, QED 0.23
Compound (SMILES): CC(C)Sc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)NS(C)(=O)=O.Cl
InChIKey: VATXXVNKLANBME-UQIIZPHYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 512.7, ALogP 4.41, HBA 6, HBD 3, PSA 95.5, QED 0.26
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)cc1SC1CCCCC1.Cl
InChIKey: MUYSTZVRXRIJSK-JCOPYZAKSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 552.76, ALogP 5.33, HBA 6, HBD 3, PSA 95.5, QED 0.28
Compound (SMILES): CC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3cccnc3)cc2)ccc1C(=O)NS(C)(=O)=O.Cl.Cl
InChIKey: GYUYCTJRLJNMGO-ASMAMLKCSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 497.62, ALogP 3.09, HBA 7, HBD 3, PSA 117.62, QED 0.35
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1OC1CCCCC1.Cl.Cl
InChIKey: ZUIRACGVBZOKRD-LPCSYZHESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 537.68, ALogP 4.02, HBA 7, HBD 3, PSA 117.62, QED 0.32
Compound (SMILES): C[C@@H](O[C@H]1CC[C@@H]2CNC[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: QXNYEDXGJIDWMZ-CNTXRXOVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P human recombinant NK1 receptor expressed in CHO cells in presence of human serum albumin
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 475.45, ALogP 6.72, HBA 2, HBD 1, PSA 21.26, QED 0.5
Compound (SMILES): C[C@@H](O[C@H]1CC[C@@H]2CN(C3=CC(=O)CC3)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: FLNYCRJBCNNHRH-OIYLJQICSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P human recombinant NK1 receptor expressed in CHO cells in presence of human serum albumin
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 555.53, ALogP 7.68, HBA 3, HBD 0, PSA 29.54, QED 0.35
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@@H]1C[C@@H]1O
InChIKey: LZHCSJBKBARIFQ-NFCFDWBMSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cell membrane
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 359.55, ALogP 5.38, HBA 2, HBD 2, PSA 49.33, QED 0.3
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@@H]1C[C@H]1O
InChIKey: LZHCSJBKBARIFQ-OXAAUTCPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cell membrane
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 359.55, ALogP 5.38, HBA 2, HBD 2, PSA 49.33, QED 0.3
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H]1C[C@@H]1O
InChIKey: VCMSNKIQHBVCSW-VSEBXTFHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cell membrane
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 337.55, ALogP 5.27, HBA 2, HBD 2, PSA 49.33, QED 0.3
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H]1C[C@H]1O
InChIKey: VCMSNKIQHBVCSW-BHGRFLGOSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as increase in intracellular calcium level
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 337.55, ALogP 5.27, HBA 2, HBD 2, PSA 49.33, QED 0.3
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(=O)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(N)=O
InChIKey: PNGVJHODDQMQKT-GVKLFNHCSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to CRF1 receptor in human IMR32 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 3826.42
Compound (SMILES): O=C(O)CCC(=O)C(=O)O
InChIKey: KPGXRSRHYNQIFN-UHFFFAOYSA-N
Target: Olfactory receptor 51E2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H255
Assay: Agonist activity at PSGR/OR51E2 (unknown origin) expressed in human Hana3A cells co-transfected with CRE-Luc by luciferase reporter gene assay
Measurement: EC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 146.1, ALogP -0.5, HBA 3, HBD 2, PSA 91.67, QED 0.52
Compound (SMILES): CC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3cnccc3N)cc2)ccc1C(=O)O
InChIKey: TUOIPGVSFPQWOA-QHCPKHFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 435.52, ALogP 3.68, HBA 6, HBD 4, PSA 117.7, QED 0.36
Compound (SMILES): CC(C)Cc1cc(-c2ccc(CCNC[C@H](O)c3cnccc3N)cc2)ccc1C(=O)O
InChIKey: LCAAUXMMXJQKOH-VWLOTQADSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 433.55, ALogP 4.09, HBA 5, HBD 4, PSA 108.47, QED 0.36
Compound (SMILES): Nc1ccncc1[C@@H](O)CNCCc1ccc(-c2ccc(C(=O)O)c(OC3CCCCC3)c2)cc1
InChIKey: BNYJUFJWBMUKOE-SANMLTNESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 475.59, ALogP 4.61, HBA 6, HBD 4, PSA 117.7, QED 0.32
Compound (SMILES): COc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)NS(C)(=O)=O.Cl
InChIKey: ZCODYRBQFJCCGX-BQAIUKQQSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 468.58, ALogP 2.92, HBA 6, HBD 3, PSA 104.73, QED 0.4