lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cc(/C=C2\Oc3cccc(O)c3C2=O)c2c(N3CCC(C(N)=O)CC3)ccnc21
InChIKey: UIILWXMACMFYIS-WQRHYEAKSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 418.45, ALogP 2.6, HBA 7, HBD 2, PSA 110.68, QED 0.63
Compound (SMILES): Cn1cc(/C=C2\Oc3cccc(O)c3C2=O)c2c(N3CCC(CN)CC3)ccnc21
InChIKey: KEZVMOWHMQDUQX-ODLFYWEKSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 404.47, ALogP 3.07, HBA 7, HBD 2, PSA 93.61, QED 0.65
Compound (SMILES): Cn1cc(/C=C2\Oc3cccc(O)c3C2=O)c2c(N3CCC(N)CC3)ccnc21
InChIKey: FVLOMFSEAPDXER-WQRHYEAKSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 390.44, ALogP 2.82, HBA 7, HBD 2, PSA 93.61, QED 0.65
Compound (SMILES): Cn1cc(/C=C2\Oc3cccc(O)c3C2=O)c2c(N3CCOCC3)ccnc21
InChIKey: MNFLAXUMRDDWAF-BOPFTXTBSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 377.4, ALogP 2.73, HBA 7, HBD 1, PSA 76.82, QED 0.69
Compound (SMILES): COc1ccc(Cc2cc(-c3ccco3)c3c(N)c(C(N)=O)sc3n2)c(OC)c1
InChIKey: DDZWNGBAQKLINJ-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of GST tagged eEf2K expressed in Escherichia coli by fluorometric method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.47, ALogP 3.85, HBA 7, HBD 2, PSA 113.6, QED 0.5
Compound (SMILES): NC(=O)c1sc2nc(CC3CCCCC3)cc(-c3ccco3)c2c1N
InChIKey: LXLJXSRRBGCWEF-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of GST tagged eEf2K expressed in Escherichia coli by fluorometric method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.46, ALogP 4.36, HBA 5, HBD 2, PSA 95.14, QED 0.73
Compound (SMILES): Nc1ncnc2c1sc1nc3c(cc12)CCCCCCC3
InChIKey: ONOAQEVKIDFSDM-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of GST tagged eEf2K expressed in Escherichia coli by fluorometric method
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 298.42, ALogP 3.87, HBA 5, HBD 1, PSA 64.69, QED 0.68
Compound (SMILES): Nc1ncnc2c1sc1nc3c(c(-c4ccco4)c12)CCCCCCC3
InChIKey: WMISFEODCMGWDV-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of GST tagged eEf2K expressed in Escherichia coli by fluorometric method
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 364.47, ALogP 5.13, HBA 6, HBD 1, PSA 77.83, QED 0.51
Compound (SMILES): Nc1ncnc2c1sc1nc3c(c(-c4cc5ccccc5o4)c12)CCCCCCC3
InChIKey: XZCDGNIZPITSGQ-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of GST tagged eEf2K expressed in Escherichia coli by fluorometric method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 414.53, ALogP 6.28, HBA 6, HBD 1, PSA 77.83, QED 0.35
Compound (SMILES): COCO[C@H]([C@@H]1OC(C)(C)O[C@H]1CO[Si](C)(C)C(C)(C)C)[C@H](CNC(=O)c1ccccc1)c1ccc2c(c1)OCO2
InChIKey: PSRRUEPWXFJQOG-HBMTYJCASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 assessed as biotransformation of 7-hydroxyquinoline to 7-benzyloxyquinoline measured every minute for 15 mins by fluorescence intensity assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 587.79
Compound (SMILES): COCO[C@H]([C@@H]1OC(C)(C)O[C@H]1CO[Si](C)(C)C(C)(C)C)[C@H](CNC(=O)OC(C)(C)C)c1ccc2c(c1)OCO2
InChIKey: FUNHZIMGEJKDET-AKAGGGOCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 assessed as biotransformation of 7-hydroxyquinoline to 7-benzyloxyquinoline measured every minute for 15 mins by fluorescence intensity assay
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 583.8
Compound (SMILES): Cc1ccc(-n2nc(C(F)(F)F)cc2NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)n(C)c34)cc2)cc1
InChIKey: ZNFRNJVVNAVTMH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 523.48, ALogP 5.21, HBA 7, HBD 3, PSA 118.86, QED 0.29
Compound (SMILES): Cn1c(=O)[nH]c2nccc(Oc3ccc(NC(=O)Nc4cc(C5CC5)nn4-c4ccccc4)cc3)c21
InChIKey: XFIKCIOAHAQEJQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 481.52, ALogP 4.76, HBA 7, HBD 3, PSA 118.86, QED 0.32
Compound (SMILES): Cn1c(=O)[nH]c2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccccc4)cc3)c21
InChIKey: IGIJSSSOQUNKKG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 497.56, ALogP 5.18, HBA 7, HBD 3, PSA 118.86, QED 0.31
Compound (SMILES): Cc1cc2c(NCCCN3CCN(C(=O)c4csnn4)CC3)nnc(-c3cccc([N+](=O)[O-])c3)c2n1C
InChIKey: HMORZQVSLPKIQO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Displacement of [methyl-3H]rolipram from PDE4B3 expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki = 977 nM (pChEMBL 6.010000228881836)
Descriptors: MW 521.61, ALogP 2.96, HBA 11, HBD 1, PSA 135.21, QED 0.21
Compound (SMILES): Cc1cc2c(NCCCN3CCN(C(=O)c4cncs4)CC3)nnc(-c3cccc([N+](=O)[O-])c3)c2n1C
InChIKey: UPBAPPIVPZDTMO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Displacement of [methyl-3H]rolipram from PDE4B3 expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 520.62, ALogP 3.57, HBA 10, HBD 1, PSA 122.32, QED 0.21
Compound (SMILES): Cc1cc2c(NCCCN3CCN(C(=O)c4ccnnc4)CC3)nnc(-c3cccc([N+](=O)[O-])c3)c2n1C
InChIKey: NZAKJLXLGGYYCX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Displacement of [methyl-3H]rolipram from PDE4B3 expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki = 4440 nM (pChEMBL 5.349999904632568)
Descriptors: MW 515.58, ALogP 2.9, HBA 10, HBD 1, PSA 135.21, QED 0.21
Compound (SMILES): Cc1[nH]c2ccccc2c1CCN1CCc2ccc(/C=C/C(=O)NO)cc2CC1
InChIKey: FHJQISPBEYPYDY-VQHVLOKHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of FLAG-tagged HDAC1 expressed in HEK293 cells by fluorescent assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 389.5, ALogP 3.64, HBA 3, HBD 3, PSA 68.36, QED 0.35
Compound (SMILES): O=C(/C=C/c1ccc(CN2CCCC(c3c[nH]c4ccccc34)C2)cc1)NO
InChIKey: ULWWEFQRNUGZPN-VAWYXSNFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of FLAG-tagged HDAC1 expressed in HEK293 cells by fluorescent assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 375.47, ALogP 4.07, HBA 3, HBD 3, PSA 68.36, QED 0.36
Compound (SMILES): O=C(/C=C/c1ccc(CN2CCCC(c3c(-c4ccccc4)[nH]c4ccccc34)C2)cc1)NO
InChIKey: OSLCXRHTDASFII-WUKNDPDISA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of FLAG-tagged HDAC1 expressed in HEK293 cells by fluorescent assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 451.57, ALogP 5.73, HBA 3, HBD 3, PSA 68.36, QED 0.2
Compound (SMILES): CC(C)(C)c1[nH]c2ccccc2c1C1CCCN(Cc2ccc(/C=C/C(=O)NO)cc2)C1
InChIKey: DERFKFVMRCMNBB-CCEZHUSRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of FLAG-tagged HDAC1 expressed in HEK293 cells by fluorescent assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 431.58, ALogP 5.36, HBA 3, HBD 3, PSA 68.36, QED 0.29
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2CC1c1ccccc1
InChIKey: SHPWXEFRRYKBDM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assessed as amyloid beta40 level after 2 hrs by ELISA
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 373.87, ALogP 3.55, HBA 3, HBD 1, PSA 66.06, QED 0.76
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2CC1c1ccc(Cl)cc1
InChIKey: ZRCZGEIHIFDAPM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assessed as amyloid beta40 level after 2 hrs by ELISA
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 408.31, ALogP 4.2, HBA 3, HBD 1, PSA 66.06, QED 0.71
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2CC1c1ccc(F)cc1
InChIKey: QZITUMLLZQLARP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assessed as amyloid beta40 level after 2 hrs by ELISA
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 391.86, ALogP 3.69, HBA 3, HBD 1, PSA 66.06, QED 0.74
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2CC1c1cccc(F)c1
InChIKey: XTZSDCZTLBPUEP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assessed as amyloid beta40 level after 2 hrs by ELISA
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 391.86, ALogP 3.69, HBA 3, HBD 1, PSA 66.06, QED 0.74
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2CC1c1cc(F)cc(F)c1
InChIKey: ABPUPKAKVGTPJW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assessed as amyloid beta40 level after 2 hrs by ELISA
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 409.85, ALogP 3.83, HBA 3, HBD 1, PSA 66.06, QED 0.71
Compound (SMILES): COc1cc(F)c(S(=O)(=O)N2CCN(S(=O)(=O)c3cccc(N)c3)CC2)c(F)c1
InChIKey: NZIGHJSJPVTZFS-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 assessed as ATP product formation by luminescent pyruvate kinase-luciferase coupled assay
Measurement: AC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 447.49, ALogP 1.25, HBA 6, HBD 1, PSA 110.01, QED 0.69
Compound (SMILES): Nc1cccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1
InChIKey: LMQVFXOSSSQICG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 145.7 nM (pChEMBL 6.840000152587891)
Descriptors: MW 439.52, ALogP 0.74, HBA 7, HBD 1, PSA 119.24, QED 0.7
Compound (SMILES): Nc1cccc(S(=O)(=O)N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)c1
InChIKey: DCFAIWJNHVPVHD-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 205.8 nM (pChEMBL 6.690000057220459)
Descriptors: MW 417.46, ALogP 1.24, HBA 5, HBD 1, PSA 100.78, QED 0.75
Compound (SMILES): COc1cc(F)c(S(=O)(=O)N2CCCN(S(=O)(=O)c3cccc(N)c3)CC2)c(F)c1
InChIKey: TVDSPLVXSCQWCV-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 assessed as ATP product formation by luminescent pyruvate kinase-luciferase coupled assay
Measurement: AC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 461.51, ALogP 1.64, HBA 6, HBD 1, PSA 110.01, QED 0.68
Compound (SMILES): Nc1cccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1
InChIKey: GMHIOMMKSMSRLY-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 assessed as ATP product formation by luminescent pyruvate kinase-luciferase coupled assay
Measurement: AC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 453.54, ALogP 1.13, HBA 7, HBD 1, PSA 119.24, QED 0.69
Compound (SMILES): OC(CN1CCCCC1)Cn1nc(-c2ccc(C(F)(F)F)c(SCCN3CCC(F)CC3)c2)c2c1CCNC2
InChIKey: LZILNQBYNQZWDJ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by ADAM-28 substrate-based fluorescence assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 569.71, ALogP 4.59, HBA 7, HBD 2, PSA 56.56, QED 0.34
Compound (SMILES): CN1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCC(F)CC4)c3)nn2CC(O)CN2CCCCC2)C1
InChIKey: MHDGQTOZQLQWQP-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by ADAM-28 substrate-based fluorescence assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 583.74, ALogP 4.93, HBA 7, HBD 1, PSA 47.77, QED 0.33
Compound (SMILES): CC(C)S(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCC(F)CC4)c3)nn2C[C@@H](O)CN2CCCCC2)C1
InChIKey: UBGAVECNCYJIIH-VWLOTQADSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by ADAM-28 substrate-based fluorescence assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 675.86, ALogP 5.04, HBA 8, HBD 1, PSA 81.91, QED 0.26
Compound (SMILES): CCCS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCC(F)CC4)c3)nn2C[C@@H](O)CN2CCCCC2)C1
InChIKey: RUNKEFZAQBPDEL-VWLOTQADSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by ADAM-28 substrate-based fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 675.86, ALogP 5.04, HBA 8, HBD 1, PSA 81.91, QED 0.25
Compound (SMILES): NC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCC(F)CC4)c3)nn2C[C@@H](O)CN2CCCCC2)C1
InChIKey: UYZBARWQZSYLIG-QFIPXVFZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by ADAM-28 substrate-based fluorescence assay
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 612.74, ALogP 4.38, HBA 7, HBD 2, PSA 90.86, QED 0.32
Compound (SMILES): O=C(N1CCCC1)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCC(F)CC4)c3)nn2C[C@@H](O)CN2CCCCC2)C1
InChIKey: FXZORQOYAJMPOL-SANMLTNESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by ADAM-28 substrate-based fluorescence assay
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 666.83, ALogP 5.52, HBA 7, HBD 1, PSA 68.08, QED 0.28
Compound (SMILES): O=C(c1cccs1)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCC(F)CC4)c3)nn2C[C@@H](O)CN2CCCCC2)C1
InChIKey: BHNZQVFCIOQAAK-VWLOTQADSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by ADAM-28 substrate-based fluorescence assay
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 679.85, ALogP 6.2, HBA 8, HBD 1, PSA 64.84, QED 0.2
Compound (SMILES): O=C(c1nc[nH]n1)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCC(F)CC4)c3)nn2C[C@@H](O)CN2CCCCC2)C1
InChIKey: GVRLCOHGUAZGEO-QHCPKHFHSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by ADAM-28 substrate-based fluorescence assay
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 664.77, ALogP 4.26, HBA 9, HBD 2, PSA 106.41, QED 0.24
Compound (SMILES): CC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCC(F)CC4)c3)nn2C[C@@H](O)CN2CCCCC2)C1
InChIKey: SANOPUNPVBKWLA-DEOSSOPVSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by ADAM-28 substrate-based fluorescence assay
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 611.75, ALogP 4.85, HBA 7, HBD 1, PSA 64.84, QED 0.32
Compound (SMILES): CCC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCC(F)CC4)c3)nn2C[C@@H](O)CN2CCCCC2)C1
InChIKey: LCILEFHVEKLNKZ-DEOSSOPVSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by ADAM-28 substrate-based fluorescence assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 625.78, ALogP 5.24, HBA 7, HBD 1, PSA 64.84, QED 0.29
Compound (SMILES): O=C(CO)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCC(F)CC4)c3)nn2C[C@@H](O)CN2CCCCC2)C1
InChIKey: QFMAXTIVGRIBEI-QHCPKHFHSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by ADAM-28 substrate-based fluorescence assay
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 627.75, ALogP 3.82, HBA 8, HBD 2, PSA 85.07, QED 0.31
Compound (SMILES): CC(O)C(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCC(F)CC4)c3)nn2C[C@@H](O)CN2CCCCC2)C1
InChIKey: IVDQXLRRIVWSRB-FHZUCYEKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by ADAM-28 substrate-based fluorescence assay
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 641.78, ALogP 4.21, HBA 8, HBD 2, PSA 85.07, QED 0.3
Compound (SMILES): COCC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCC(F)CC4)c3)nn2C[C@@H](O)CN2CCCCC2)C1
InChIKey: LOYUKPFBRPALPM-DEOSSOPVSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by ADAM-28 substrate-based fluorescence assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 641.78, ALogP 4.47, HBA 8, HBD 1, PSA 74.07, QED 0.29
Compound (SMILES): CSCC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCC(F)CC4)c3)nn2C[C@@H](O)CN2CCCCC2)C1
InChIKey: HRVOKANVQOIATC-DEOSSOPVSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by ADAM-28 substrate-based fluorescence assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 657.84, ALogP 5.19, HBA 8, HBD 1, PSA 64.84, QED 0.26
Compound (SMILES): NCC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCC(F)CC4)c3)nn2CC(O)CN2CCCCC2)C1
InChIKey: QUKJHPUEALEPCS-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by ADAM-28 substrate-based fluorescence assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 626.77, ALogP 3.79, HBA 8, HBD 2, PSA 90.86, QED 0.31
Compound (SMILES): NC(=O)C(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCC(F)CC4)c3)nn2C[C@@H](O)CN2CCCCC2)C1
InChIKey: GQALSEVQDWBHFZ-QFIPXVFZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by ADAM-28 substrate-based fluorescence assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 640.75, ALogP 3.31, HBA 8, HBD 2, PSA 107.93, QED 0.25
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCCN2C(=O)[C@@H]([C@@H](C)OP(=O)(O)O)NC(=O)CN(C)C1=O
InChIKey: DUXZCIKSLVJXQJ-GOEMTXCWSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 S16A/Y23A mutant expressed in Escherichia coli BL21(DE3) by chymotrypsin-coupled PPIase inhibition assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 922.93, ALogP -0.61, HBA 11, HBD 9, PSA 316.2, QED 0.11
Compound (SMILES): C[C@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCCN2C(=O)[C@@H]([C@@H](C)OP(=O)(O)O)NC(=O)CNC1=O
InChIKey: AKSZZDDFIIUIRN-WCQJOWLZSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 S16A/Y23A mutant expressed in Escherichia coli BL21(DE3) by chymotrypsin-coupled PPIase inhibition assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 859.87, ALogP -2.16, HBA 11, HBD 10, PSA 330.78, QED 0.11
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@@H](C)OP(=O)(O)O)NC1=O
InChIKey: DSRPEGPCJRKHAI-QKPADIDHSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 S16A/Y23A mutant expressed in Escherichia coli BL21(DE3) by chymotrypsin-coupled PPIase inhibition assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 901.96, ALogP -1.14, HBA 11, HBD 10, PSA 330.78, QED 0.11
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: KDGIDJUBXXMZIC-LRVHYXAJSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 S16A/Y23A mutant expressed in Escherichia coli BL21(DE3) by chymotrypsin-coupled PPIase inhibition assay
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 815.93, ALogP -2.2, HBA 10, HBD 8, PSA 309.6, QED 0.11
Compound (SMILES): CC(=O)N[C@@H](CSSCCC(=O)NCCCC[C@H](CNC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@@H]2CCCCN2C(=O)[C@@H]([C@@H](C)OP(=O)(O)O)NC(=O)CN(C)C(=O)[C@@H](C)NC1=O)C(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: FBMDCLBMDROIQD-FVQUHSLJSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 S16A/Y23A mutant expressed in Escherichia coli BL21(DE3) by chymotrypsin-coupled PPIase inhibition assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 2577.98
Compound (SMILES): C[C@@H](OP(=O)(O)O)[C@H]1NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCCN2C1=O
InChIKey: TWFPRWGLPVBQFA-XRKYYQDXSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 S16A/Y23A mutant expressed in Escherichia coli BL21(DE3) by chymotrypsin-coupled PPIase inhibition assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 1086.16
Compound (SMILES): C[C@@H](OP(=O)(O)O)[C@H]1NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCCN2C1=O
InChIKey: LWLUHPPJCRXNEQ-WJKPVAPFSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 S16A/Y23A mutant expressed in Escherichia coli BL21(DE3) by chymotrypsin-coupled PPIase inhibition assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 1554.73
Compound (SMILES): C[C@@H](OP(=O)(O)O)[C@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCCN2C1=O
InChIKey: HORPMGARVZGXCK-FNCDZKHFSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 S16A/Y23A mutant expressed in Escherichia coli BL21(DE3) by chymotrypsin-coupled PPIase inhibition assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 1398.54
Compound (SMILES): O=C(NCc1cc(Cl)cc(Cl)c1)N(c1ccc(Br)cc1)C1CCN(C2CCCC2)CC1
InChIKey: JGRNPFVRYKMKOL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human recombinant histamine 3 receptor
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 525.32, ALogP 6.88, HBA 2, HBD 1, PSA 35.58, QED 0.46
Compound (SMILES): O=C(NCc1ccc(Cl)c(Cl)c1)N(c1ccc(Br)cc1)C1CCN(C2CCCC2)CC1
InChIKey: UNUYHVCNCOUDKK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human recombinant histamine 3 receptor
Measurement: Ki = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 525.32, ALogP 6.88, HBA 2, HBD 1, PSA 35.58, QED 0.46
Compound (SMILES): Cn1cc(/C=C2\Oc3cccc(O)c3C2=O)c2c(N3CC4CCC(C3)O4)ccnc21
InChIKey: JGUNRXYNLMQUNZ-OCKHKDLRSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 403.44, ALogP 3.26, HBA 7, HBD 1, PSA 76.82, QED 0.66
Compound (SMILES): Cn1cc(/C=C2\Oc3cccc(O)c3C2=O)c2c(N3C4CCC3COC4)ccnc21
InChIKey: VQRJMTKYCCPCRG-OCKHKDLRSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 403.44, ALogP 3.26, HBA 7, HBD 1, PSA 76.82, QED 0.66
Compound (SMILES): CN1CCN(c2ccnc3c2c(/C=C2\Oc4cccc(O)c4C2=O)cn3C)CC1
InChIKey: XKPJYTLNNLDKQP-PDGQHHTCSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 2.75 nM (pChEMBL 8.5600004196167)
Descriptors: MW 390.44, ALogP 2.65, HBA 7, HBD 1, PSA 70.83, QED 0.68
Compound (SMILES): CN1CCN(c2ccnc3c2c(/C=C2\Oc4cc(O)cc(O)c4C2=O)cn3C)CC1
InChIKey: RLZIWQDVHJTWEF-NVMNQCDNSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 406.44, ALogP 2.35, HBA 8, HBD 2, PSA 91.06, QED 0.63
Compound (SMILES): Nc1ncnc2c1sc1nc3c(c(-c4ccc(Cl)cc4)c12)CCCCCCC3
InChIKey: JGWFGPLJAWDQNW-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of GST tagged eEf2K expressed in Escherichia coli by fluorometric method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 408.96, ALogP 6.19, HBA 5, HBD 1, PSA 64.69, QED 0.41
Compound (SMILES): Nc1ncnc2c1sc1nc3c(c(-c4ccco4)c12)CCCCC3
InChIKey: JVRQFNMKPQDNAA-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of GST tagged eEf2K expressed in Escherichia coli by fluorometric method
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 336.42, ALogP 4.35, HBA 6, HBD 1, PSA 77.83, QED 0.52
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cccc3ccccc23)cs1)C(C)(C)C
InChIKey: GYYAJGUBSPVKPD-PDIWNELESA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Antagonist activity at XIAP BIR3 domain by fluorescence polarization assay
Measurement: Ki = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 478.66, ALogP 4.77, HBA 5, HBD 2, PSA 74.33, QED 0.54
Compound (SMILES): COCO[C@H]([C@@H]1OC(C)(C)O[C@H]1CO)[C@H](CNC(=O)c1ccccc1)c1ccc2c(c1)OCO2
InChIKey: CLZGVQMOEWULAZ-HGSOSGBHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 assessed as biotransformation of 7-hydroxyquinoline to 7-benzyloxyquinoline measured every minute for 15 mins by fluorescence intensity assay
Measurement: Ki = 1780 nM (pChEMBL 5.75)
Descriptors: MW 473.52, ALogP 2.43, HBA 8, HBD 2, PSA 104.71, QED 0.51
Compound (SMILES): COCO[C@H]([C@@H]1OC(C)(C)O[C@H]1COS(=O)(=O)c1ccc(C)cc1)[C@H](CNC(=O)c1ccccc1)c1ccc2c(c1)OCO2
InChIKey: PKWYNQKMEONYAL-ZBBWKFRYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 assessed as biotransformation of 7-hydroxyquinoline to 7-benzyloxyquinoline measured every minute for 15 mins by fluorescence intensity assay
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 627.71, ALogP 4.15, HBA 10, HBD 1, PSA 127.85, QED 0.22
Compound (SMILES): COc1ccc(N(C)C(=O)c2ccc(-c3ccccc3)cc2)cn1
InChIKey: NGGUTMQRXWPHTK-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human cloned OT receptor by cell based beta-lactamase reporter gene assay
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 318.38, ALogP 4.03, HBA 3, HBD 0, PSA 42.43, QED 0.73
Compound (SMILES): COc1ccc(N(C)C(=O)c2cnc(-c3ccccc3C)cn2)cn1
InChIKey: UKKZBOXVGNXTBL-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human cloned OT receptor by cell based beta-lactamase reporter gene assay
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 334.38, ALogP 3.13, HBA 5, HBD 0, PSA 68.21, QED 0.73
Compound (SMILES): Cn1c(=O)[nH]c2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4cccnc4)cc3)c21
InChIKey: JKZNDGIXWOYVAC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 498.55, ALogP 4.58, HBA 8, HBD 3, PSA 131.75, QED 0.33
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)n(C)c34)cc2)cc1
InChIKey: IWCDCZFOQLWWGL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 511.59, ALogP 5.49, HBA 7, HBD 3, PSA 118.86, QED 0.29
Compound (SMILES): Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ccnc3c2[nH]c(=O)n3C)cc1
InChIKey: XVIGAPANYWRRJH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 435.49, ALogP 3.73, HBA 7, HBD 3, PSA 118.86, QED 0.45
Compound (SMILES): Cn1c(=O)[nH]c2c(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccccc4)cc3)ccnc21
InChIKey: YPUOZONQXISICC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 497.56, ALogP 5.18, HBA 7, HBD 3, PSA 118.86, QED 0.31
Compound (SMILES): Cc1cc2c(NCCCN3CCN(C(=O)c4cnccn4)CC3)nnc(-c3cccc([N+](=O)[O-])c3)c2n1C
InChIKey: UMUUWNFRPISCHD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Displacement of [methyl-3H]rolipram from PDE4B3 expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 515.58, ALogP 2.9, HBA 10, HBD 1, PSA 135.21, QED 0.21
Compound (SMILES): O=C(c1cnccn1)N1CCN(CCCNc2nnc(-c3ccccc3)c3c2cc2ccccn23)CC1
InChIKey: UBFOHSDZACWGDX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Displacement of [methyl-3H]rolipram from PDE4B3 expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 492.59, ALogP 3.6, HBA 8, HBD 1, PSA 91.55, QED 0.35
Compound (SMILES): O=C(c1cnccn1)N1CCN(CCCNc2nnc(-c3cccc([N+](=O)[O-])c3)c3c2cc2ccccn23)CC1
InChIKey: SVEKBOWUZRSCKC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Displacement of [methyl-3H]rolipram from PDE4B3 expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 537.58, ALogP 3.51, HBA 10, HBD 1, PSA 134.69, QED 0.18
Compound (SMILES): O=C(O)Cc1cccn(C(F)F)c1=O
InChIKey: WNXIBYZHUWWEDD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 203.14, ALogP 0.87, HBA 3, HBD 1, PSA 59.3, QED 0.79
Compound (SMILES): O=C(O)Cc1ccn(C(F)F)c(=O)c1
InChIKey: BQSITNTVRUSOMI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by enzyme immuno assay
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 203.14, ALogP 0.87, HBA 3, HBD 1, PSA 59.3, QED 0.79
Compound (SMILES): O=C(/C=C/c1ccc(CN2CCCC(c3c[nH]c4ccccc34)C2)c(F)c1)NO
InChIKey: CDODDYUNBWYGOC-CSKARUKUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of FLAG-tagged HDAC1 expressed in HEK293 cells by fluorescent assay
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 393.46, ALogP 4.21, HBA 3, HBD 3, PSA 68.36, QED 0.35
Compound (SMILES): O=C(/C=C/c1ccc(CN2CCCC(c3c(-c4ccccc4)[nH]c4ccccc34)C2)c(F)c1)NO
InChIKey: WACGNBTYNJLDBB-FYWRMAATSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of FLAG-tagged HDAC1 expressed in HEK293 cells by fluorescent assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 469.56, ALogP 5.87, HBA 3, HBD 3, PSA 68.36, QED 0.19
Compound (SMILES): CC(C)(C)c1[nH]c2ccccc2c1C1CCCN(Cc2ccc(/C=C/C(=O)NO)cc2F)C1
InChIKey: ILQPFWGPYWQTHJ-ACCUITESSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of FLAG-tagged HDAC1 expressed in HEK293 cells by fluorescent assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 449.57, ALogP 5.5, HBA 3, HBD 3, PSA 68.36, QED 0.27
Compound (SMILES): CC(C)(C)c1[nH]c2ccccc2c1C1CCCN(Cc2ccc(/C=C/C(=O)NO)cc2Cl)C1
InChIKey: SARLJYCGRBSBIR-ACCUITESSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of FLAG-tagged HDAC1 expressed in HEK293 cells by fluorescent assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 466.03, ALogP 6.02, HBA 3, HBD 3, PSA 68.36, QED 0.25
Compound (SMILES): O=C1OC(c2cc(I)ccc2Cl)=N/C1=C\c1ccncc1
InChIKey: YVFQJRBVFOWANX-QPEQYQDCSA-N
Target: Death-associated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43293
Assay: Inhibition of human recombinant DAPK3
Measurement: IC50 = 227.1 nM (pChEMBL 6.639999866485596)
Descriptors: MW 410.6, ALogP 3.68, HBA 4, HBD 0, PSA 51.55, QED 0.43
Compound (SMILES): O=C1OC(c2ccc(Cl)c([N+](=O)[O-])c2)=N/C1=C\c1cccnc1
InChIKey: UEHRUUYVLMTINQ-SDQBBNPISA-N
Target: Death-associated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43293
Assay: Inhibition of human recombinant DAPK3
Measurement: IC50 = 278.5 nM (pChEMBL 6.550000190734863)
Descriptors: MW 329.7, ALogP 2.99, HBA 6, HBD 0, PSA 94.69, QED 0.37
Compound (SMILES): Cc1cccc(C2=N/C(=C\c3cccnc3)C(=O)O2)c1
InChIKey: QQRJBDZONBKMBD-ZROIWOOFSA-N
Target: Death-associated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43293
Assay: Inhibition of human recombinant DAPK3
Measurement: IC50 = 713.7 nM (pChEMBL 6.150000095367432)
Descriptors: MW 264.28, ALogP 2.73, HBA 4, HBD 0, PSA 51.55, QED 0.62
Compound (SMILES): O=C1OC(c2ccc(Cl)cc2)=N/C1=C\c1cccnc1
InChIKey: HUHGJLNVHFJWTE-JYRVWZFOSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 284.7, ALogP 3.08, HBA 4, HBD 0, PSA 51.55, QED 0.63
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2CC1Cc1ccccc1
InChIKey: NLFUWFNEKPIFHZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assessed as amyloid beta40 level after 2 hrs by ELISA
Measurement: IC50 = 80.9 nM (pChEMBL 7.090000152587891)
Descriptors: MW 387.89, ALogP 3.42, HBA 3, HBD 1, PSA 66.06, QED 0.75
Compound (SMILES): CC(C)C1Cc2n[nH]cc2CN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: BVXHINMPEZLERH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assessed as amyloid beta40 level after 2 hrs by ELISA
Measurement: IC50 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 339.85, ALogP 2.83, HBA 3, HBD 1, PSA 66.06, QED 0.93
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2CC1c1cncnc1
InChIKey: DHZZUOUZBFLGOY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assessed as amyloid beta40 level after 2 hrs by ELISA
Measurement: IC50 = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 375.84, ALogP 2.34, HBA 5, HBD 1, PSA 91.84, QED 0.76
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCc2n[nH]cc2C1c1cncnc1
InChIKey: INFDFYKJYGGPKY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assessed as amyloid beta40 level after 2 hrs by ELISA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 375.84, ALogP 2.19, HBA 5, HBD 1, PSA 91.84, QED 0.76
Compound (SMILES): CCOC(=O)C1Cc2n[nH]cc2CN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: FGTCQDBLQPQPQE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assessed as amyloid beta40 level after 2 hrs by ELISA
Measurement: IC50 = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 369.83, ALogP 1.74, HBA 5, HBD 1, PSA 92.36, QED 0.83
Compound (SMILES): CCOC(=O)/C=C/C(=O)N[C@@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC
InChIKey: KDFYYCWOAJDFMS-RFJJORBGSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense recombinant rhodesain by standard fluorescence assay
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 528.61, ALogP 3.65, HBA 6, HBD 2, PSA 110.8, QED 0.21
Compound (SMILES): CCOC(=O)/C=C/C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIKey: BABVEBNJYXWYQX-KQDNUWKFSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense recombinant rhodesain by standard fluorescence assay
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 381.43, ALogP 2.58, HBA 5, HBD 1, PSA 81.7, QED 0.53
Compound (SMILES): O=C(/C=C/C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIKey: JPRBZXCFLNKENW-QFDKVFPNSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense recombinant rhodesain by standard fluorescence assay
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 590.68, ALogP 4.48, HBA 6, HBD 2, PSA 110.8, QED 0.17
Compound (SMILES): CCOC(=O)/C=C/[C@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C
InChIKey: BXXKSYCPDCBGPI-WPJHKJGHSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense recombinant rhodesain by standard fluorescence assay
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 542.68, ALogP 5.89, HBA 5, HBD 2, PSA 93.73, QED 0.18
Compound (SMILES): CCOC(=O)/C=C/[C@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIKey: RBIOEWRVNCMSBI-VRLHVHMNSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense recombinant rhodesain by standard fluorescence assay
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 675.83, ALogP 6.75, HBA 6, HBD 3, PSA 122.83, QED 0.08
Compound (SMILES): CCOC(=O)/C=C/[C@@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIKey: RBIOEWRVNCMSBI-NTVJKAABSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense recombinant rhodesain by standard fluorescence assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 675.83, ALogP 6.75, HBA 6, HBD 3, PSA 122.83, QED 0.08
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(Br)cc1)NO
InChIKey: AKOBMMAQXVKOJR-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1 by fluorometric assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 309.14, ALogP 0.23, HBA 4, HBD 3, PSA 95.5, QED 0.55
Compound (SMILES): COc1ccc(S(=O)(=O)N(OC(C)C)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: BBUAWDNXWDAMGY-CQSZACIVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1 by fluorometric assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 360.43, ALogP 1.56, HBA 6, HBD 2, PSA 105.17, QED 0.54
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: KLOYCYLPVRADHA-OAHLLOKOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1 by fluorometric assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 358.46, ALogP 1.87, HBA 5, HBD 2, PSA 95.94, QED 0.55
Compound (SMILES): COc1ccc(CNC(=O)N(c2ccc(Br)cc2)C2CCN(C3CCCC3)CC2)cc1
InChIKey: FFEZHLXOXUSNKU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human recombinant histamine 3 receptor
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 486.45, ALogP 5.58, HBA 3, HBD 1, PSA 44.81, QED 0.58
Compound (SMILES): O=C(NCc1ccccc1)N(c1ccc(Br)cc1)C1CCN(C2CCCC2)CC1
InChIKey: DLEHGKOYLBSEGL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human recombinant histamine 3 receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 456.43, ALogP 5.57, HBA 2, HBD 1, PSA 35.58, QED 0.64
Compound (SMILES): O=C(Nc1ccccc1)N(c1ccc(Br)cc1)C1CCN(C2CCCC2)CC1
InChIKey: BFGRVRCTCWRWNN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human recombinant histamine 3 receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 442.4, ALogP 5.89, HBA 2, HBD 1, PSA 35.58, QED 0.64
Compound (SMILES): O=C(NCc1ccc(F)cc1)N(c1ccc(Br)cc1)C1CCN(C2CCCC2)CC1
InChIKey: WHBCDNPPOUFKAB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human recombinant histamine 3 receptor
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 474.42, ALogP 5.71, HBA 2, HBD 1, PSA 35.58, QED 0.6
Compound (SMILES): CCN1CCC(N(C(=O)NCc2ccc(Cl)c(Cl)c2)c2ccc(Br)cc2)CC1
InChIKey: MKHLHHYHLOXGTK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human recombinant histamine 3 receptor
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 485.25, ALogP 5.96, HBA 2, HBD 1, PSA 35.58, QED 0.57
Compound (SMILES): Cn1cc(/C=C2\Oc3cccc(O)c3C2=O)c2c(-c3ccc(C(=O)NCCO)cc3)ccnc21
InChIKey: YDELNSXADYPQGS-BKUYFWCQSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 455.47, ALogP 3.28, HBA 7, HBD 3, PSA 113.68, QED 0.4
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)C=CCC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: MIUIONPWXDNWET-RMXHKDRNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 487.42, ALogP 6.26, HBA 2, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)C=C(c3ccccc3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: QJPQOMYSGGNMMU-PTYIZKHBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 563.51, ALogP 7.79, HBA 2, HBD 0, PSA 29.54, QED 0.3
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)C=C(c3ccc(C#N)cc3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ATNGEEUVTIJBQN-QGYSTOEISA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 588.52, ALogP 7.66, HBA 3, HBD 0, PSA 53.33, QED 0.29
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)C=C(c3ccc(F)cc3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: NHUPTTPACBOYNX-WQUIFZNHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 581.5, ALogP 7.93, HBA 2, HBD 0, PSA 29.54, QED 0.29
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)C=C(c3ccc(NS(C)(=O)=O)cc3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: WDALRJNIULBPSY-QGYSTOEISA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 656.62, ALogP 7.16, HBA 4, HBD 1, PSA 75.71, QED 0.27
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)C=C(c3ccc(CO)cc3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: NJWUPRCNXYNBNF-QGYSTOEISA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 593.54, ALogP 7.28, HBA 3, HBD 1, PSA 49.77, QED 0.31
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cccc3ccccc23)cs1)C1CCCCC1
InChIKey: OWHXKYSKEROHGU-CNVLFFCLSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Antagonist activity at XIAP BIR3 domain by fluorescence polarization assay
Measurement: Ki = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 504.7, ALogP 5.3, HBA 5, HBD 2, PSA 74.33, QED 0.46
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cccc3ccccc23)cs1)C1CCOCC1
InChIKey: YXGUDIMUDRFJGV-WDNCENIBSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Antagonist activity at XIAP BIR3 domain by fluorescence polarization assay
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 506.67, ALogP 4.15, HBA 6, HBD 2, PSA 83.56, QED 0.5