lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNS(=O)(=O)c1ccc(-c2cccc3ncc(-c4cc(OC)c(OC)c(OC)c4)nc23)cc1
InChIKey: LYSCAOWDVVWGQK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant GST tagged JAK1 protein after 60 mins using FITC-Ahx-KKSRGDYMTMQIG-NH2 substrate
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 465.53, ALogP 3.9, HBA 7, HBD 1, PSA 99.64, QED 0.44
Compound (SMILES): C[C@@H](NC(=O)c1cc(COC(=O)C(N)(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIKey: BTLIREXMGMYALU-OJQMSQGESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in mouse fibroblast cells assessed as inhibition of secreted APPbeta-NF production at pH 7.2
Measurement: IC50 = 684 nM (pChEMBL 6.170000076293945)
Descriptors: MW 557.64, ALogP 2.69, HBA 7, HBD 3, PSA 139.03, QED 0.31
Compound (SMILES): C[C@@H](NC(=O)c1cc(COC(=O)C(C)(N)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIKey: PTQRJCCBUDSHTQ-OJQMSQGESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in mouse fibroblast cells assessed as inhibition of secreted APPbeta-NF production at pH 7.2
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 541.65, ALogP 3.72, HBA 6, HBD 2, PSA 118.8, QED 0.38
Compound (SMILES): O=C(CN1CC(c2ccccc2)CC1=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: RTSLMYXQERUVCS-YNMFNDETSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human beta 2 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 458.56, ALogP 2.9, HBA 5, HBD 3, PSA 94.56, QED 0.41
Compound (SMILES): O=C(Cn1cnc2ccccc2c1=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: CTDHTDSQJRNGSL-QHCPKHFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human beta 2 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.51, ALogP 2.3, HBA 7, HBD 3, PSA 109.14, QED 0.34
Compound (SMILES): O=C(Cn1c(=O)ncc2ccccc21)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: QAWPVELWSOHFHL-QHCPKHFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human beta 2 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.51, ALogP 2.3, HBA 7, HBD 3, PSA 109.14, QED 0.34
Compound (SMILES): Cc1sc2ncn(CC(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)c(=O)c2c1C
InChIKey: WMMRHBOBYZRGIN-NRFANRHFSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human beta 2 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 477.59, ALogP 2.97, HBA 8, HBD 3, PSA 109.14, QED 0.32
Compound (SMILES): COc1ccc(Cc2cc([C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: QHMILJNQOZINGP-FJITVDBRSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as inhibition of sodium-dependent methyl-alpha-D-[U-14C]glucopyranoside uptake after 2 hrs
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 378.85, ALogP 2.48, HBA 5, HBD 3, PSA 79.15, QED 0.76
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2ccc(CN3CCN(CCO)CC3)cn2)ccc2[nH]ccc12
InChIKey: LPIJVXOQOOJCRR-HWKANZROSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 493.62, ALogP 4.16, HBA 7, HBD 3, PSA 104.1, QED 0.34
Compound (SMILES): COCCNCc1ccc(/C=C/c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)nc1
InChIKey: DAQIKFLEHCFYPH-GQCTYLIASA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 438.54, ALogP 4.79, HBA 6, HBD 3, PSA 98.65, QED 0.33
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2cccc(CN3CCOCC3)n2)ccc2[nH]ccc12
InChIKey: WALDOGJQTYJBFG-AATRIKPKSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 450.55, ALogP 4.88, HBA 6, HBD 2, PSA 89.86, QED 0.43
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2cccc(CN3CCCCC3)n2)ccc2[nH]ccc12
InChIKey: NMRUWPRCOQSHGH-CMDGGOBGSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 448.57, ALogP 6.04, HBA 5, HBD 2, PSA 80.63, QED 0.38
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)C(NCc3ccn[nH]3)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: SPOVULTVWLBFKZ-FCHOFNBWSA-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 in the presence of 50 percent human serum
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 570.51, ALogP 5.59, HBA 4, HBD 2, PSA 70.25, QED 0.36
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)C(NCc3nn[nH]c3CN(C)C)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: HIICGKDBMNCMRY-KGHROGAJSA-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 in the presence of 50 percent human serum
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 628.59, ALogP 5.05, HBA 6, HBD 2, PSA 86.38, QED 0.32
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)CC(O)[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: FLJZRDCJNZDTST-XIJQPKCWSA-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 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 491.4, ALogP 5.07, HBA 3, HBD 1, PSA 49.77, QED 0.61
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)CC(N)[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: OYLDAIRMYZMDRZ-XIJQPKCWSA-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 in the presence of 50 percent human serum
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 490.42, ALogP 5.04, HBA 3, HBD 1, PSA 55.56, QED 0.61
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)cc3)c(Br)cc12
InChIKey: RDPYDEGIIXRWPN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.24, ALogP 4.44, HBA 3, HBD 3, PSA 78.01, QED 0.63
Compound (SMILES): O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1nc2ccccc2[nH]1
InChIKey: BJXHMWHTAMWFJD-NRFANRHFSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human beta 2 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 401.47, ALogP 3.08, HBA 5, HBD 4, PSA 102.93, QED 0.34
Compound (SMILES): O=C(CCc1nc2ccccc2[nH]1)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: PZDKHJUNKHEOJC-QHCPKHFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human beta 2 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 429.52, ALogP 3.39, HBA 5, HBD 4, PSA 102.93, QED 0.29
Compound (SMILES): O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)OCc1nc2ccccc2[nH]1
InChIKey: QRZJOFWXOQQWKV-QFIPXVFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human beta 2 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.5, ALogP 3.57, HBA 6, HBD 4, PSA 112.16, QED 0.3
Compound (SMILES): Cn1c(CCC(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)nc2ccccc21
InChIKey: YDWFSEKAZCJKNR-DEOSSOPVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human beta 2 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 443.55, ALogP 3.41, HBA 6, HBD 3, PSA 92.07, QED 0.33
Compound (SMILES): COc1ccc(Cc2cc([C@@H]3OC(CO)(CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: VDTAFRVZXXUACU-ZRNYENFQSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as inhibition of sodium-dependent methyl-alpha-D-[U-14C]glucopyranoside uptake after 2 hrs
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 424.88, ALogP 0.82, HBA 7, HBD 5, PSA 119.61, QED 0.47
Compound (SMILES): CCc1ccc(Cc2cc([C@@H]3O[C@]4(CCCO4)[C@@H](O)[C@H](O)[C@H]3O)ccc2C)cc1
InChIKey: DDOXILQISMHBNE-URYYLNOGSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as inhibition of sodium-dependent methyl-alpha-D-[U-14C]glucopyranoside uptake after 2 hrs
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 398.5, ALogP 2.81, HBA 5, HBD 3, PSA 79.15, QED 0.74
Compound (SMILES): CCc1ccc(Cc2cc([C@@H]3OC4(CC4)[C@@H](O)[C@H](O)[C@H]3O)ccc2C)cc1
InChIKey: LVXRZEAKFCKSGM-CZYKHXBRSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as inhibition of sodium-dependent methyl-alpha-D-[U-14C]glucopyranoside uptake after 2 hrs
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 368.47, ALogP 2.83, HBA 4, HBD 3, PSA 69.92, QED 0.78
Compound (SMILES): COc1ccc(Cc2cc([C@@H]3OC4(CC4)[C@@H](O)[C@H](O)[C@H]3O)ccc2C)cc1
InChIKey: FDFVSQGTXOEPAL-CGXNFDGLSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as inhibition of sodium-dependent methyl-alpha-D-[U-14C]glucopyranoside uptake after 2 hrs
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 370.45, ALogP 2.28, HBA 5, HBD 3, PSA 79.15, QED 0.77
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)c1ccc(O)c(O)c1O
InChIKey: VHNHVUUGDDIUFW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha H1047R mutant (unknown origin) by HTRF assay
Measurement: EC50 = 69300 nM (pChEMBL 4.159999847412109)
Descriptors: MW 278.69, ALogP 2.88, HBA 4, HBD 3, PSA 77.76, QED 0.6
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2cccc(CN3CCC(N(C)C)CC3)n2)ccc2[nH]ccc12
InChIKey: ICQQDVZUHPTFPS-BQYQJAHWSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 491.64, ALogP 5.58, HBA 6, HBD 2, PSA 83.87, QED 0.35
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2cccc(CN3CCC(O)CC3)n2)ccc2[nH]ccc12
InChIKey: OXPLGRNOXPCLEB-AATRIKPKSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 464.57, ALogP 5.01, HBA 6, HBD 3, PSA 100.86, QED 0.37
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2cccc(CN3CCN(CCO)CC3)n2)ccc2[nH]ccc12
InChIKey: WUJFWMRQXPIJIN-AATRIKPKSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 493.62, ALogP 4.16, HBA 7, HBD 3, PSA 104.1, QED 0.34
Compound (SMILES): COCCNCc1cccc(/C=C/c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)n1
InChIKey: AZHZQWZIQCSEHF-VOTSOKGWSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 438.54, ALogP 4.79, HBA 6, HBD 3, PSA 98.65, QED 0.33
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)CC(C)(O)[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: LHPGUSGDWUVDIS-XSLRDRNGSA-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 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 505.43, ALogP 5.46, HBA 3, HBD 1, PSA 49.77, QED 0.56
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)CC(C)(N)[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: LDJVNPSEBQAQHU-XSLRDRNGSA-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 in the presence of 50 percent human serum
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 504.45, ALogP 5.43, HBA 3, HBD 1, PSA 55.56, QED 0.57
Compound (SMILES): C[C@@H](NC(=O)c1cc(-c2ncc([C@](C)(N)Cc3ccccc3)o2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIKey: XWKZFPZEUSXHQE-SONOPUAISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 550.66, ALogP 4.78, HBA 6, HBD 2, PSA 118.53, QED 0.31
Compound (SMILES): O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1cccc2ccnn12
InChIKey: XHNDFNBWFFSSFS-QFIPXVFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human beta 2 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 401.47, ALogP 2.85, HBA 6, HBD 3, PSA 91.55, QED 0.4
Compound (SMILES): O=C(Cn1ncc(-c2ccccc2)c1-c1ccccc1)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: CWHICZHLMPSAEJ-PMERELPUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human beta 2 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 517.63, ALogP 5.12, HBA 6, HBD 3, PSA 92.07, QED 0.21
Compound (SMILES): O=C(Cn1cccn1)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: TVBXJWFTWKKHCT-IBGZPJMESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human beta 2 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 365.44, ALogP 1.78, HBA 6, HBD 3, PSA 92.07, QED 0.5
Compound (SMILES): Cc1ccn(CC(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)n1
InChIKey: XDHYFBIGEHVUPM-FQEVSTJZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human beta 2 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 379.46, ALogP 2.09, HBA 6, HBD 3, PSA 92.07, QED 0.5
Compound (SMILES): CN1C2CCC1CC(=NOC(c1ccccc1)c1ccc(Cl)cc1)C2
InChIKey: KKDOWRPMGFXDPU-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi X10/1 trypanothione reductase assessed as inhibition of thionitrobenzoate formation by microplate reader analysis
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 354.88, ALogP 5.06, HBA 3, HBD 0, PSA 24.83, QED 0.72
Compound (SMILES): CCc1ccc(Cc2cc([C@@H]3OC4(CNC4)[C@@H](O)[C@H](O)[C@H]3O)ccc2C)cc1
InChIKey: LOLWWXQQRJQJES-CZYKHXBRSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as inhibition of sodium-dependent methyl-alpha-D-[U-14C]glucopyranoside uptake after 2 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.49, ALogP 1.64, HBA 5, HBD 4, PSA 81.95, QED 0.65
Compound (SMILES): CCc1ccc(Cc2cc([C@@H]3OC4(CS(=O)(=O)C4)[C@@H](O)[C@H](O)[C@H]3O)ccc2C)cc1
InChIKey: OTIGLNIGQTXKNW-CZYKHXBRSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as inhibition of sodium-dependent methyl-alpha-D-[U-14C]glucopyranoside uptake after 2 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.54, ALogP 1.47, HBA 6, HBD 3, PSA 104.06, QED 0.68
Compound (SMILES): CCc1ccc(Cc2cc([C@@H]3OC4(COC4)[C@@H](O)[C@H](O)[C@H]3O)ccc2C)cc1
InChIKey: YAFAFLBOUPHQDL-CZYKHXBRSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as inhibition of sodium-dependent methyl-alpha-D-[U-14C]glucopyranoside uptake after 2 hrs
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 384.47, ALogP 2.07, HBA 5, HBD 3, PSA 79.15, QED 0.75
Compound (SMILES): COc1ccc(Cc2cc([C@@H]3OC4(COC4)[C@@H](O)[C@H](O)[C@H]3O)ccc2C)cc1
InChIKey: DTAFHPYHXXDOPB-CGXNFDGLSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as inhibition of sodium-dependent methyl-alpha-D-[U-14C]glucopyranoside uptake after 2 hrs
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 386.44, ALogP 1.52, HBA 6, HBD 3, PSA 88.38, QED 0.74
Compound (SMILES): COc1ccc(Cc2cc([C@@H]3OC4(COC4)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: FKQCCUQJDVKGGV-ZRNYENFQSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as inhibition of sodium-dependent methyl-alpha-D-[U-14C]glucopyranoside uptake after 2 hrs
Measurement: IC50 > 9600 nM (pChEMBL 5.01800012588501)
Descriptors: MW 406.86, ALogP 1.86, HBA 6, HBD 3, PSA 88.38, QED 0.72
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(=O)O
InChIKey: CKFCCXJQYNXYHI-QAETUUGQSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of biotinylated VEGF165 binding to NRP1 (unknown origin) by ELISA
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 496.61, ALogP -1.74, HBA 7, HBD 7, PSA 220.96, QED 0.09
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)CC(n3cnnc3)[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: XGVZWSIALHIERJ-NGOXTRIGSA-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 in the presence of 50 percent human serum
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 542.46, ALogP 5.54, HBA 5, HBD 0, PSA 60.25, QED 0.4
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)CC(NCc3ccn[nH]3)[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: FZWPLYNQCHPQID-XEJADHSNSA-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 in the presence of 50 percent human serum
Measurement: IC50 = 1.83 nM (pChEMBL 8.739999771118164)
Descriptors: MW 570.51, ALogP 5.59, HBA 4, HBD 2, PSA 70.25, QED 0.36
Compound (SMILES): Cn1cc(-c2ccc(CN3C(=O)C(=O)c4ccccc43)c(F)c2)cn1
InChIKey: JCOKRGWZMBZKFO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: Discovery of novel allosteric modulators of the M1 muscarinic receptor: PAM Calcium Assay Dose-Response with M1. Measurement of intracellular Ca2+ using Fluo-4 dye in CHO-K1 cells stably transfected with rat M1 (Class of assay: confirmatory) [Related pubchem assays: 626 (Discovery of Novel Allosteric Modulators of the M1 Muscarinic Receptor: Agonist Primary Screen [Primary Screening])]
Measurement: EC50 = 845 nM (pChEMBL 6.070000171661377)
Descriptors: MW 335.34, ALogP 2.96, HBA 4, HBD 0, PSA 55.2, QED 0.69
Compound (SMILES): Cn1cc(-c2cc(F)c(CN3C(=O)C(=O)c4ccccc43)c(F)c2)cn1
InChIKey: RTWOYLCNRKIBBG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: Discovery of novel allosteric modulators of the M1 muscarinic receptor: PAM Calcium Assay Dose-Response with M1. Measurement of intracellular Ca2+ using Fluo-4 dye in CHO-K1 cells stably transfected with rat M1 (Class of assay: confirmatory) [Related pubchem assays: 626 (Discovery of Novel Allosteric Modulators of the M1 Muscarinic Receptor: Agonist Primary Screen [Primary Screening])]
Measurement: EC50 = 885 nM (pChEMBL 6.050000190734863)
Descriptors: MW 353.33, ALogP 3.09, HBA 4, HBD 0, PSA 55.2, QED 0.68
Compound (SMILES): Cn1cc(-c2ccc(CN3C(=O)C(=O)c4cccc(F)c43)c(F)c2)cn1
InChIKey: OAHYUJZKQBTDBE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: Discovery of novel allosteric modulators of the M1 muscarinic receptor: PAM Calcium Assay Dose-Response with M1. Measurement of intracellular Ca2+ using Fluo-4 dye in CHO-K1 cells stably transfected with rat M1 (Class of assay: confirmatory) [Related pubchem assays: 626 (Discovery of Novel Allosteric Modulators of the M1 Muscarinic Receptor: Agonist Primary Screen [Primary Screening])]
Measurement: EC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 353.33, ALogP 3.09, HBA 4, HBD 0, PSA 55.2, QED 0.68
Compound (SMILES): Cn1cc(-c2cc(F)c(CN3C(=O)C(=O)c4cccc(F)c43)c(F)c2)cn1
InChIKey: MHQPSTJMZXNOSA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: Discovery of novel allosteric modulators of the M1 muscarinic receptor: PAM Calcium Assay Dose-Response with M1. Measurement of intracellular Ca2+ using Fluo-4 dye in CHO-K1 cells stably transfected with rat M1 (Class of assay: confirmatory) [Related pubchem assays: 626 (Discovery of Novel Allosteric Modulators of the M1 Muscarinic Receptor: Agonist Primary Screen [Primary Screening])]
Measurement: EC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 371.32, ALogP 3.23, HBA 4, HBD 0, PSA 55.2, QED 0.66
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(-c3cccnc3)ccc12
InChIKey: CZTAWAQITKVBNQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta by kinetic assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 280.33, ALogP 3.36, HBA 3, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): Nc1nc2c(c(N3CC4CCCNC4C3)n1)CCCCC2c1ccccc1
InChIKey: KMYVBYYBQAUEAL-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Displacement of [3H]-histamine from rat histamine H4 receptor after 1 hr by liquid scintillation counting
Measurement: Ki = 2.692 nM (pChEMBL 8.569999694824219)
Descriptors: MW 363.51, ALogP 3.11, HBA 5, HBD 2, PSA 67.07, QED 0.8
Compound (SMILES): C[C@@H](NC(=O)c1cc(-c2ccc(C(C)(N)Cc3ccccc3)o2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIKey: SPQNHSZTLTXJJP-UEWHNOOISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 549.67, ALogP 5.39, HBA 5, HBD 2, PSA 105.64, QED 0.29
Compound (SMILES): C[C@@H](NC(=O)c1cc(-c2n[nH]c([C@](C)(N)Cc3ccccc3)n2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIKey: HFGSXFMUOCGIOG-KWMCUTETSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 822 nM (pChEMBL 6.079999923706055)
Descriptors: MW 550.66, ALogP 3.91, HBA 6, HBD 3, PSA 134.07, QED 0.29
Compound (SMILES): CCCCC/C=C\C=C\C(O)CCCCCCCC(=O)O
InChIKey: NPDSHTNEKLQQIJ-ZJHFMPGASA-N
Target: Probable G-protein coupled receptor 132 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNW8
Assay: Agonist activity at human G2A expressed in CHO-K1 cells co-expressing human GNA11 assessed as accumulation of IP-1 incubated for 90 mins by HTRF based FRET assay
Measurement: EC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 296.45, ALogP 4.86, HBA 2, HBD 2, PSA 57.53, QED 0.36
Compound (SMILES): Cc1cc(C)n(CC(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)n1
InChIKey: LRHFSLJAFVMTKO-NRFANRHFSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human beta 2 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 393.49, ALogP 2.4, HBA 6, HBD 3, PSA 92.07, QED 0.49
Compound (SMILES): O=C(Cn1nc(-c2ccccc2)cc1-c1ccccc1)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: NDZNROZJBIXEDW-HKBQPEDESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human beta 2 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 517.63, ALogP 5.12, HBA 6, HBD 3, PSA 92.07, QED 0.21
Compound (SMILES): CC(C(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)n1cccn1
InChIKey: WKTNABHGNZVXNS-FZCLLLDFSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human beta 2 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 379.46, ALogP 2.34, HBA 6, HBD 3, PSA 92.07, QED 0.5
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3OC4(COC4)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: FRZZZSBXSMTOTQ-CGXNFDGLSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as inhibition of sodium-dependent methyl-alpha-D-[U-14C]glucopyranoside uptake after 2 hrs
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 420.89, ALogP 2.25, HBA 6, HBD 3, PSA 88.38, QED 0.69
Compound (SMILES): CCCCCCCOc1ccc(CC[C@](C)(N)COP(=O)(O)O)cc1
InChIKey: NMRLBSIYIBOLLJ-SFHVURJKSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Agonist activity at human S1P2 receptor expressed in CHO cells assessed as induction of [S35]GTPgammaS binding
Measurement: IC50 > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 373.43, ALogP 3.8, HBA 4, HBD 3, PSA 102.01, QED 0.36
Compound (SMILES): CCCCCCCOc1ccc(CC[C@](C)(N)CCS(=O)(=O)O)cc1
InChIKey: JLXFXDQHZTZQBK-IBGZPJMESA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Agonist activity at human S1P2 receptor expressed in CHO cells assessed as induction of [S35]GTPgammaS binding
Measurement: IC50 > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 371.54, ALogP 3.96, HBA 4, HBD 2, PSA 89.62, QED 0.4
Compound (SMILES): Cn1cc(-c2ccc(CN3C(=O)C(=O)c4c(F)ccc(F)c43)c(F)c2)cn1
InChIKey: JIIPPGCWHGFEFP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: Discovery of novel allosteric modulators of the M1 muscarinic receptor: PAM Calcium Assay Dose-Response with M1. Measurement of intracellular Ca2+ using Fluo-4 dye in CHO-K1 cells stably transfected with rat M1 (Class of assay: confirmatory) [Related pubchem assays: 626 (Discovery of Novel Allosteric Modulators of the M1 Muscarinic Receptor: Agonist Primary Screen [Primary Screening])]
Measurement: EC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 371.32, ALogP 3.23, HBA 4, HBD 0, PSA 55.2, QED 0.66
Compound (SMILES): Cn1cc(-c2ccc(CN3C(=O)C(=O)c4ccccc43)cc2)cn1
InChIKey: FZOKIVAOPLLMAV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: PUBCHEM_BIOASSAY: Discovery of novel allosteric modulators of the M1 muscarinic receptor: PAM Calcium Assay Dose-Response with M3. Measurement of intracellular Ca2+ using Fluo-4 dye in CHO-K1 cells stably transfected with human M3 (Class of assay: confirmatory) 
Measurement: EC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 317.35, ALogP 2.82, HBA 4, HBD 0, PSA 55.2, QED 0.7
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(OCc3ccccc3)cc1)cn2[C@H]1C[C@@H](CN2CCC2)C1
InChIKey: MJEHBQIPZHTMNZ-GRGXKFILSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of INSR
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 439.56, ALogP 4.92, HBA 6, HBD 1, PSA 69.2, QED 0.44
Compound (SMILES): CCCC(=O)Nc1n[nH]c2c(F)c(Cl)c(-c3ccccc3)cc12
InChIKey: PREQLWGLUIHGJV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19332
Assay: Inhibition of Tau phosphorylation in rat cerebral cortex after 120 mins by chemiluminescence assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 331.78, ALogP 4.76, HBA 2, HBD 2, PSA 57.78, QED 0.72
Compound (SMILES): CN[C@@H]1CCN(c2nc(N)nc3c2CCCC(c2ccccc2)C3)C1
InChIKey: ILOMBVURTLNCEQ-OEMAIJDKSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Displacement of [3H]-histamine from rat histamine H4 receptor after 1 hr by liquid scintillation counting
Measurement: Ki = 3.236 nM (pChEMBL 8.489999771118164)
Descriptors: MW 337.47, ALogP 2.52, HBA 5, HBD 2, PSA 67.07, QED 0.84
Compound (SMILES): COc1ccc(N(C)C(=O)N2CC(Oc3cccc(F)c3C)C2)cn1
InChIKey: FTTCMLCKKIDLPC-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1A receptor
Measurement: Ki > 4200 nM (pChEMBL 5.376999855041504)
Descriptors: MW 345.37, ALogP 2.86, HBA 4, HBD 0, PSA 54.9, QED 0.86
Compound (SMILES): COc1ccc(N(C)C(=O)N2CC(Oc3cc(F)cc(F)c3C)C2)cn1
InChIKey: ONIRCIYLVVDAAG-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1A receptor
Measurement: Ki > 4200 nM (pChEMBL 5.376999855041504)
Descriptors: MW 363.36, ALogP 3, HBA 4, HBD 0, PSA 54.9, QED 0.84
Compound (SMILES): COc1ccc(N(C)C(=O)N2CC(Oc3ccc(F)cc3C)C2)cn1
InChIKey: AHFWVQQNXZZLQH-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1A receptor
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 345.37, ALogP 2.86, HBA 4, HBD 0, PSA 54.9, QED 0.86
Compound (SMILES): COc1ccc(N(C)C(=O)N2CC(Oc3ccc(F)cc3Cl)C2)cn1
InChIKey: HHWGWPAREUNUGL-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1A receptor
Measurement: Ki = 779 nM (pChEMBL 6.110000133514404)
Descriptors: MW 365.79, ALogP 3.2, HBA 4, HBD 0, PSA 54.9, QED 0.83
Compound (SMILES): CC(C)(C(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)n1cccn1
InChIKey: YNMAPZJEQOESIO-FQEVSTJZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human beta 2 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 393.49, ALogP 2.52, HBA 6, HBD 3, PSA 92.07, QED 0.49
Compound (SMILES): Cc1cc(C)n(C(C)C(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)n1
InChIKey: YPOOSHWMFUBQBB-YSYXNDDBSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human beta 2 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 407.52, ALogP 2.96, HBA 6, HBD 3, PSA 92.07, QED 0.47
Compound (SMILES): CC(C(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1csc(N)n1
InChIKey: LZAQXTZRXQHMOK-PKDNWHCCSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human beta 2 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 411.53, ALogP 2.73, HBA 7, HBD 4, PSA 113.16, QED 0.4
Compound (SMILES): CNc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cs1
InChIKey: GQMWHWAKKXESKL-IBGZPJMESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human beta 2 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 411.53, ALogP 2.63, HBA 7, HBD 4, PSA 99.17, QED 0.38
Compound (SMILES): Cc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)c(C)s1
InChIKey: IZXXELCHQWNDKX-NRFANRHFSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human beta 2 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 410.54, ALogP 3.2, HBA 6, HBD 3, PSA 87.14, QED 0.47
Compound (SMILES): CCCCCCCOc1ccc(CC[C@](C)(N)CCP(=O)(O)O)cc1
InChIKey: CKQNWRXINGQZFU-IBGZPJMESA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Agonist activity at human S1P2 receptor expressed in CHO cells assessed as induction of [S35]GTPgammaS binding
Measurement: IC50 > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 371.46, ALogP 4.25, HBA 3, HBD 3, PSA 92.78, QED 0.36
Compound (SMILES): CCCCCCCOc1ccc(CC[C@](C)(N)CCC(=O)O)cc1
InChIKey: DGAGMTJLEUOLJC-FQEVSTJZSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Agonist activity at human S1P2 receptor expressed in CHO cells assessed as induction of [S35]GTPgammaS binding
Measurement: IC50 > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 335.49, ALogP 4.55, HBA 3, HBD 2, PSA 72.55, QED 0.52
Compound (SMILES): CCCCCCCOc1ccc(CC[C@](C)(N)C(=O)O)cc1
InChIKey: HBEUHDJEXSWDPB-SFHVURJKSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Agonist activity at human S1P2 receptor expressed in CHO cells assessed as induction of [S35]GTPgammaS binding
Measurement: IC50 > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 307.43, ALogP 3.77, HBA 3, HBD 2, PSA 72.55, QED 0.61
Compound (SMILES): CCCCCCCOc1ccc(CC[C@](C)(N)CC(=O)O)cc1
InChIKey: VBYQVUKISPYLQE-IBGZPJMESA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Agonist activity at human S1P2 receptor expressed in CHO cells assessed as induction of [S35]GTPgammaS binding
Measurement: IC50 > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 321.46, ALogP 4.16, HBA 3, HBD 2, PSA 72.55, QED 0.57
Compound (SMILES): CCCCCCCOc1ccc(CC[C@](C)(N)CCc2nnn[nH]2)cc1
InChIKey: JOAQPIKVUDKYHT-FQEVSTJZSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Agonist activity at human S1P2 receptor expressed in CHO cells assessed as induction of [S35]GTPgammaS binding
Measurement: IC50 > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 359.52, ALogP 3.83, HBA 5, HBD 2, PSA 89.71, QED 0.53
Compound (SMILES): O=C1Nc2ccc(F)cc2/C1=C1/Nc2ccccc2/C1=N\O
InChIKey: RJIBTAMXAXHIAN-WAVHTBQISA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 295.27, ALogP 2.79, HBA 4, HBD 3, PSA 73.72, QED 0.4
Compound (SMILES): CCCC(=O)Nc1n[nH]c2c(Cl)c(Cl)c(-c3ccccc3)cc12
InChIKey: SLONILUOQINQQN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cdk2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.23, ALogP 5.28, HBA 2, HBD 2, PSA 57.78, QED 0.67
Compound (SMILES): CCN(C(=O)N1CC(Oc2cccc(F)c2C)C1)c1ccc(OC)nc1
InChIKey: OXVKAENYXSMWHO-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1A receptor
Measurement: Ki > 4200 nM (pChEMBL 5.376999855041504)
Descriptors: MW 359.4, ALogP 3.25, HBA 4, HBD 0, PSA 54.9, QED 0.82
Compound (SMILES): COc1ccc(-n2c(C)nnc2N2CC(Oc3cc(F)cc(F)c3C)C2)cn1
InChIKey: KZBKKNGFZWHZPZ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1A receptor
Measurement: Ki > 4200 nM (pChEMBL 5.376999855041504)
Descriptors: MW 387.39, ALogP 2.83, HBA 7, HBD 0, PSA 65.3, QED 0.67
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](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](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CO)[C@@H](C)CC)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](C)C(N)=O
InChIKey: QEEJLLNYQOBRRM-KSHGRFHLSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Activity of peptidic agonists on corticotropin releasing factor receptor using agonist-stimulated adenylate cyclase assay
Measurement: EC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 4670.38
Compound (SMILES): O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccccc1-c1ccccc1
InChIKey: LMXDOEYEXPQYLB-MHZLTWQESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human beta 2 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 437.54, ALogP 4.87, HBA 4, HBD 3, PSA 74.25, QED 0.33
Compound (SMILES): O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1cccc(-c2ccccc2)c1
InChIKey: QKXMYDRWGDQTAG-MHZLTWQESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human beta 2 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 437.54, ALogP 4.87, HBA 4, HBD 3, PSA 74.25, QED 0.33
Compound (SMILES): O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2ccccc2)cc1
InChIKey: AVKRZFFIGQFMTG-MHZLTWQESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human beta 2 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 437.54, ALogP 4.87, HBA 4, HBD 3, PSA 74.25, QED 0.33
Compound (SMILES): O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccccc1N1CCCC1
InChIKey: OAFWFJPMALLJIG-VWLOTQADSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human beta 2 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 430.55, ALogP 3.8, HBA 5, HBD 3, PSA 77.49, QED 0.45
Compound (SMILES): CCCCCCCOc1ccc(CC[C@](C)(N)CCN2CC(=O)NS2(=O)=O)cc1
InChIKey: KBFWNTPZEXXBFF-NRFANRHFSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Agonist activity at human S1P2 receptor expressed in CHO cells assessed as induction of [S35]GTPgammaS binding
Measurement: IC50 > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 425.6, ALogP 2.75, HBA 5, HBD 2, PSA 101.73, QED 0.47
Compound (SMILES): Cc1cc(N2CCNCC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: UIUYQDFIVJOTTH-OAQYLSRUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 assessed as dealkylation of 7-benzyloxy-4-trifluoromethylcoumarin
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 478.98, ALogP 3.44, HBA 6, HBD 5, PSA 109.07, QED 0.29
Compound (SMILES): Cc1cc(N2CCN(C)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: ABLYXLXBJMBVQN-JOCHJYFZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 assessed as dealkylation of 7-benzyloxy-4-trifluoromethylcoumarin
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 493.01, ALogP 3.78, HBA 6, HBD 4, PSA 100.28, QED 0.33
Compound (SMILES): Cc1cc(Cl)cc2c1NC(=O)/C2=C1\Nc2ccccc2\C1=N/O
InChIKey: OVLIPPSTFCMHMB-DTYMOMKHSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of DRAK2 (unknown origin) using MRLC3 peptide as substrate incubated for 2 hrs by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.76, ALogP 3.62, HBA 4, HBD 3, PSA 73.72, QED 0.39
Compound (SMILES): CC1=CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIKey: FLMDVQMCMIGPEK-IPTPSVHJSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of 3C-like protease of SARS coronavirus assessed as concentration of FRET peptide for 60 mins by dixon plot
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 404.59, ALogP 7.16, HBA 2, HBD 1, PSA 37.3, QED 0.43
Compound (SMILES): Cc1c(O)c(O)cc2c1CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@]12C
InChIKey: WZAUFGYINZYCKH-JJWQIEBTSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: Binding affinity to recombinant human N-terminal His-tagged Nur77 LBD (367 to 598 residues) expressed in Escherichia coli BL21(DE3) incubated for 30 secs by fluorescence quenching assay
Measurement: Kd = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 452.64, ALogP 6.64, HBA 3, HBD 3, PSA 77.76, QED 0.33
Compound (SMILES): CCCCc1cnc(C(CC)Cc2ccc(-c3ccccc3C(=O)O)cc2)[nH]1
InChIKey: BIFZJMFGTPUNRY-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonistic activity at mouse BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 376.5, ALogP 5.85, HBA 2, HBD 2, PSA 65.98, QED 0.49
Compound (SMILES): CCCCc1cnc(C(C)Cc2ccc(-c3ccccc3C(=O)O)cc2)[nH]1
InChIKey: BPBYYDCGWLCZRK-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonistic activity at mouse BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 362.47, ALogP 5.46, HBA 2, HBD 2, PSA 65.98, QED 0.56
Compound (SMILES): CN[C@@H]1CCN(c2nc(N)nc3c2CCCC32CCCC2)C1
InChIKey: KTIHAAVUVHUODX-GFCCVEGCSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Displacement of [3H]-histamine from rat histamine H4 receptor after 1 hr by liquid scintillation counting
Measurement: Ki = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 301.44, ALogP 2, HBA 5, HBD 2, PSA 67.07, QED 0.87
Compound (SMILES): COc1ccc(-n2c(C)nnc2N2CC(Oc3cccc(F)c3C)C2)cn1
InChIKey: JUFRUJUEPUECPC-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1A receptor
Measurement: Ki > 4200 nM (pChEMBL 5.376999855041504)
Descriptors: MW 369.4, ALogP 2.69, HBA 7, HBD 0, PSA 65.3, QED 0.69
Compound (SMILES): O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccccc1-n1nccn1
InChIKey: JANYIILYPVTKHH-QHCPKHFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human beta 2 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.5, ALogP 2.78, HBA 7, HBD 3, PSA 104.96, QED 0.35
Compound (SMILES): O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccccc1-c1ncc[nH]1
InChIKey: RADHVVDWDLYMPY-QHCPKHFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human beta 2 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.51, ALogP 3.59, HBA 5, HBD 4, PSA 102.93, QED 0.31
Compound (SMILES): O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccccc1-c1nc2ccccc2s1
InChIKey: KYJMGBRNBMEYEY-SANMLTNESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human beta 2 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 494.62, ALogP 5.48, HBA 6, HBD 3, PSA 87.14, QED 0.24
Compound (SMILES): O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccccc1C1CCCCC1
InChIKey: SKDPANZPMURFFE-MHZLTWQESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]cyanopindolol from human beta 2 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 443.59, ALogP 5.25, HBA 4, HBD 3, PSA 74.25, QED 0.4
Compound (SMILES): Cc1cc(N2CCN(CCF)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: ZAKBVBOEYCRZJE-HSZRJFAPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 after 20 mins by BFC fluorescence assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 525.03, ALogP 4.12, HBA 6, HBD 4, PSA 100.28, QED 0.28
Compound (SMILES): Cc1cc(N2CC[C@@H](N)C2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: NPKNHWRWDNDLPC-DYESRHJHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 after 20 mins by BFC fluorescence assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 478.98, ALogP 3.56, HBA 6, HBD 5, PSA 123.06, QED 0.29
Compound (SMILES): Cc1cc(N2CC[C@H](N)C2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: NPKNHWRWDNDLPC-LAUBAEHRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 after 20 mins by BFC fluorescence assay
Measurement: IC50 > 4400 nM (pChEMBL 5.35699987411499)
Descriptors: MW 478.98, ALogP 3.56, HBA 6, HBD 5, PSA 123.06, QED 0.29
Compound (SMILES): Cc1cc(N2CCC(NC(=O)OC(C)(C)C)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: XWAXDNIZFDHSSU-RUZDIDTESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 after 20 mins by BFC fluorescence assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 593.13, ALogP 5.52, HBA 7, HBD 5, PSA 135.37, QED 0.19