lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ccc2oc(C(=O)c3cc4cc(N)ccc4o3)cc2c1
InChIKey: UMBJVNBINWLZLH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of endogenous PDGFRbeta autophosphorylation in Swiss 3T3 fibroblasts
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 292.29, ALogP 3.57, HBA 5, HBD 2, PSA 95.39, QED 0.43
Compound (SMILES): O=C(c1cc2ccccc2[nH]1)c1cc2ccccc2o1
InChIKey: NWBGABGOSKEFQJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of endogenous PDGFRbeta autophosphorylation in Swiss 3T3 fibroblasts
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 261.28, ALogP 4.15, HBA 2, HBD 1, PSA 46, QED 0.55
Compound (SMILES): O=C(c1cc2cc(O)ccc2[nH]1)c1cc2cc(O)ccc2o1
InChIKey: ZKIUEEGLQKCTHN-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of endogenous PDGFRbeta autophosphorylation in Swiss 3T3 fibroblasts
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 293.28, ALogP 3.56, HBA 4, HBD 3, PSA 86.46, QED 0.49
Compound (SMILES): CC(C)(C)NCC(O)c1cc(NS(C)(=O)=O)no1
InChIKey: SRFIKARBJYMCML-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]CYP from human adrenergic beta 1 receptor transfected in CHO cells in presence of 100 uM GTP
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 277.35, ALogP 0.47, HBA 6, HBD 3, PSA 104.46, QED 0.72
Compound (SMILES): C[C@H](Cc1ccc(OCC(=O)O)cc1)NC[C@H](O)c1cc(Br)no1
InChIKey: KCHQLMBKWLCKFU-MFKMUULPSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]CYP from human adrenergic beta 1 receptor transfected in CHO cells in presence of 100 uM GTP
Measurement: Ki = 61.1 nM (pChEMBL 7.210000038146973)
Descriptors: MW 399.24, ALogP 2.15, HBA 6, HBD 3, PSA 104.82, QED 0.59
Compound (SMILES): C[C@H](Cc1ccc(OCC(=O)O)cc1)NC[C@@H](O)c1cc(Br)no1
InChIKey: KCHQLMBKWLCKFU-ZWNOBZJWSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]CYP from human adrenergic beta 1 receptor transfected in CHO cells in presence of 100 uM GTP
Measurement: Ki = 6460 nM (pChEMBL 5.190000057220459)
Descriptors: MW 399.24, ALogP 2.15, HBA 6, HBD 3, PSA 104.82, QED 0.59
Compound (SMILES): CCOC(=O)COc1ccc(C[C@@H](C)NC[C@H](O)c2cc(Br)no2)cc1
InChIKey: VRTDHXVWDVZYMD-DOMZBBRYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]CYP from human adrenergic beta 1 receptor transfected in CHO cells in presence of 100 uM GTP
Measurement: Ki = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 427.3, ALogP 2.63, HBA 7, HBD 2, PSA 93.82, QED 0.56
Compound (SMILES): CCOC(=O)COc1ccc(C[C@@H](C)NC[C@@H](O)c2cc(Br)no2)cc1
InChIKey: VRTDHXVWDVZYMD-IUODEOHRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]CYP from human adrenergic beta 1 receptor transfected in CHO cells in presence of 100 uM GTP
Measurement: Ki = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 427.3, ALogP 2.63, HBA 7, HBD 2, PSA 93.82, QED 0.56
Compound (SMILES): CCCCOc1ccc(C[C@@H](C)NC[C@H](O)c2cc(Br)no2)cc1
InChIKey: UEYOHIPQLGJBMH-CJNGLKHVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]CYP from human adrenergic beta 1 receptor transfected in CHO cells in presence of 100 uM GTP
Measurement: Ki = 66.7 nM (pChEMBL 7.179999828338623)
Descriptors: MW 397.31, ALogP 3.87, HBA 5, HBD 2, PSA 67.52, QED 0.6
Compound (SMILES): CCCCOc1ccc(C[C@@H](C)NC[C@@H](O)c2cc(Br)no2)cc1
InChIKey: UEYOHIPQLGJBMH-CZUORRHYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]CYP from human adrenergic beta 1 receptor transfected in CHO cells in presence of 100 uM GTP
Measurement: Ki = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 397.31, ALogP 3.87, HBA 5, HBD 2, PSA 67.52, QED 0.6
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])c3ncccc23)CC1
InChIKey: KLNPVNZJCWIQSK-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using fluorescent peptide substrate by fluorescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 396.83, ALogP 3.76, HBA 5, HBD 0, PSA 79.58, QED 0.5
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCC(=O)O
InChIKey: HPFXACZRFJDURI-KTKRTIGZSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1b expressed in Xenopus laevis oocytes assessed as reduction in channel current by two-electrode voltage clamp electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.52, ALogP 5.22, HBA 2, HBD 2, PSA 66.4, QED 0.28
Compound (SMILES): N#C/C(=C\c1ccc(-c2ccccc2Cl)o1)C(=O)Nc1cccc2ncccc12
InChIKey: RTNNRXDXOBKMKE-FYWRMAATSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using fluorescent peptide substrate by fluorescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 399.84, ALogP 5.69, HBA 4, HBD 1, PSA 78.92, QED 0.35
Compound (SMILES): Cc1nc(N2C(=O)CSC2c2c(Cl)cccc2Cl)nc(C)c1C
InChIKey: WCSJRAMSWWBTEB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase after 1 hr by ELISA
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 368.29, ALogP 4.49, HBA 4, HBD 0, PSA 46.09, QED 0.78
Compound (SMILES): N#C/C(=C\c1ccc(-c2cc(Cl)ccc2Cl)o1)C(=O)Nc1cccc2ncccc12
InChIKey: SVENPFFEMUOOGK-SDNWHVSQSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using fluorescent peptide substrate by fluorescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 434.28, ALogP 6.35, HBA 4, HBD 1, PSA 78.92, QED 0.3
Compound (SMILES): Cc1nc(N2C(=O)CSC2c2c(F)cccc2Cl)nc(C)c1C
InChIKey: FVBYWUYQYWAKNS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase after 1 hr by ELISA
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 351.83, ALogP 3.97, HBA 4, HBD 0, PSA 46.09, QED 0.82
Compound (SMILES): N#C/C(=C\c1ccc(-c2cccc(Cl)c2Cl)o1)C(=O)Nc1cccc2ncccc12
InChIKey: RFDDNINWPNXLOG-WYMLVPIESA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using fluorescent peptide substrate by fluorescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 434.28, ALogP 6.35, HBA 4, HBD 1, PSA 78.92, QED 0.3
Compound (SMILES): N#C/C(=C\c1ccc(-c2cccc(C(F)(F)F)c2)o1)C(=O)Nc1cccc2ncccc12
InChIKey: UPXWENMZGDNXKC-DTQAZKPQSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using fluorescent peptide substrate by fluorescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 433.39, ALogP 6.06, HBA 4, HBD 1, PSA 78.92, QED 0.31
Compound (SMILES): N#C/C(=C\c1ccc(-c2cccc(C(F)(F)F)c2)o1)C(=O)Nc1cccc2cccnc12
InChIKey: YPKFOKUSUSUDID-GHRIWEEISA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using fluorescent peptide substrate by fluorescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 433.39, ALogP 6.06, HBA 4, HBD 1, PSA 78.92, QED 0.31
Compound (SMILES): N#C/C(=C\c1ccc(-c2ccccc2Cl)o1)C(=O)Nc1cccc2cccnc12
InChIKey: XPCOAVYCHRMBET-DTQAZKPQSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using fluorescent peptide substrate by fluorescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 399.84, ALogP 5.69, HBA 4, HBD 1, PSA 78.92, QED 0.35
Compound (SMILES): N#C/C(=C\c1ccc(-c2cc(Cl)ccc2Cl)o1)C(=O)Nc1cccc2cccnc12
InChIKey: WRDKBSLEHFRKGG-RVDMUPIBSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using fluorescent peptide substrate by fluorescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 434.28, ALogP 6.35, HBA 4, HBD 1, PSA 78.92, QED 0.3
Compound (SMILES): N#C/C(=C\c1ccc(-c2cccc(Cl)c2Cl)o1)C(=O)Nc1cccc2cccnc12
InChIKey: GAPBGBBBGOGLTD-NTCAYCPXSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using fluorescent peptide substrate by fluorescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 434.28, ALogP 6.35, HBA 4, HBD 1, PSA 78.92, QED 0.3
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](C)C(=O)O
InChIKey: CHQZBIVWDKADIA-GDWUOILNSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1b expressed in Xenopus laevis oocytes assessed as reduction in channel current by two-electrode voltage clamp electrophysiology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 353.55, ALogP 5.61, HBA 2, HBD 2, PSA 66.4, QED 0.26
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@@H](C)C(=O)O
InChIKey: ZECSOKFEQQDUCP-GDYZQIPQSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Reversible non-competitive inhibition of human GlyT2a expressed in Xenopus laevis oocytes by two-electrode voltage clamp electrophysiology
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 375.55, ALogP 5.72, HBA 2, HBD 2, PSA 66.4, QED 0.27
Compound (SMILES): COc1cccc2c1C(=O)CCC2O
InChIKey: YVFDRXJKRIDQPY-UHFFFAOYSA-N
Target: DNA polymerase lambda (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGP5
Assay: Inhibition of human DNA polymerase lambda
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 192.21, ALogP 1.71, HBA 3, HBD 1, PSA 46.53, QED 0.74
Compound (SMILES): O=C(O)Cc1ccc(CNc2cccc(-c3c(C(=O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIKey: QMAWFUWIOSWDJM-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta expressed in CHO cells
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 540.54, ALogP 7.39, HBA 4, HBD 2, PSA 79.29, QED 0.2
Compound (SMILES): Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(NCc2ccc(CC(=O)O)cc2)c1
InChIKey: OEDBWXLEGYGITE-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta expressed in CHO cells
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 450.46, ALogP 6.47, HBA 3, HBD 2, PSA 62.22, QED 0.35
Compound (SMILES): O=C(O)Cc1ccc(CNc2cccc(-c3c(-c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIKey: FWTLKBYOKWCAEO-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta expressed in CHO cells
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 512.53, ALogP 7.83, HBA 3, HBD 2, PSA 62.22, QED 0.23
Compound (SMILES): O=C(O)Cc1ccc(CNc2cccc(-c3c(C(O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIKey: FLJYMVVOBYULHJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta expressed in CHO cells
Measurement: IC50 = 56.4 nM (pChEMBL 7.25)
Descriptors: MW 542.56, ALogP 7.24, HBA 4, HBD 3, PSA 82.45, QED 0.19
Compound (SMILES): N#Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(NCc2ccc(CC(=O)O)cc2)c1
InChIKey: YNYIBKWUFCUQQY-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta expressed in CHO cells
Measurement: IC50 = 33.8 nM (pChEMBL 7.46999979019165)
Descriptors: MW 461.44, ALogP 6.03, HBA 4, HBD 2, PSA 86.01, QED 0.37
Compound (SMILES): COc1ccc(C)c2c1C(=O)OC(C)C2
InChIKey: PUHAIJJCXSKQQD-UHFFFAOYSA-N
Target: DNA polymerase lambda (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGP5
Assay: Inhibition of human DNA polymerase lambda
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 206.24, ALogP 2.11, HBA 3, HBD 0, PSA 35.53, QED 0.66
Compound (SMILES): NC(=O)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(NCc2ccc(CC(=O)O)cc2)c1
InChIKey: WYSNMXQODNGIQW-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.46, ALogP 5.26, HBA 4, HBD 3, PSA 105.31, QED 0.34
Compound (SMILES): Cc1cccc2c(-c3cccc(NCc4ccc(CC(=O)O)cc4)c3)c(C(=O)c3ccccc3)cnc12
InChIKey: AJSJAQQMFKYODQ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta expressed in CHO cells
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 486.57, ALogP 6.68, HBA 4, HBD 2, PSA 79.29, QED 0.24
Compound (SMILES): Cc1cccc2c(-c3cccc(NCc4ccc(CC(=O)O)cc4)c3)c(Cc3ccccc3)cnc12
InChIKey: FVKYONNSLLCHIF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta expressed in CHO cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 472.59, ALogP 7.04, HBA 3, HBD 2, PSA 62.22, QED 0.25
Compound (SMILES): O=C(O)Cc1ccc(CNc2cccc(-c3c(C(=O)c4ccccc4)cnc4c(F)cccc34)c2)cc1
InChIKey: XUAMCPQLEJKSQK-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta expressed in CHO cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 490.53, ALogP 6.51, HBA 4, HBD 2, PSA 79.29, QED 0.24
Compound (SMILES): O=C(O)Cc1ccc(CNc2cccc(-c3c(C(=O)c4ccccc4)cnc4ccccc34)c2)cc1
InChIKey: CHCCPPPOKAASRP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta expressed in CHO cells
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 472.54, ALogP 6.37, HBA 4, HBD 2, PSA 79.29, QED 0.26
Compound (SMILES): O=C(O)Cc1ccc(CNc2cccc(-c3c(C(=O)c4ccccc4)cnc4c(Cl)cccc34)c2)cc1
InChIKey: DIEQFJUHAMDHJZ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta expressed in CHO cells
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 506.99, ALogP 7.03, HBA 4, HBD 2, PSA 79.29, QED 0.22
Compound (SMILES): O=C(O)Cc1ccc(CNc2cccc(-c3c(Cc4ccccc4)cnc4c(Cl)cccc34)c2)cc1
InChIKey: MFLGRDLZNMSORM-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta expressed in CHO cells
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 493.01, ALogP 7.39, HBA 3, HBD 2, PSA 62.22, QED 0.24
Compound (SMILES): O=C(O)Cc1cccc(CNc2cccc(-c3c(C(=O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: TUYZXSLKXBNYSH-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta expressed in CHO cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 540.54, ALogP 7.39, HBA 4, HBD 2, PSA 79.29, QED 0.2
Compound (SMILES): O=C(O)COc1ccc(CNc2cccc(-c3c(C(=O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIKey: NXWUKMWXYWOKJK-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta expressed in CHO cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 556.54, ALogP 7.23, HBA 5, HBD 2, PSA 88.52, QED 0.19
Compound (SMILES): O=C(O)/C=C/c1ccc(CNc2cccc(-c3c(C(=O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIKey: LNTBWVXFQSTLPE-WUKNDPDISA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 552.55, ALogP 7.86, HBA 4, HBD 2, PSA 79.29, QED 0.15
Compound (SMILES): O=C(O)c1ccc(CNc2cccc(-c3c(C(=O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIKey: WPUHRYSDQSXTGR-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta expressed in CHO cells
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 526.51, ALogP 7.46, HBA 4, HBD 2, PSA 79.29, QED 0.22
Compound (SMILES): CC(C(=O)O)c1ccc(CNc2cccc(-c3c(C(=O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIKey: SQHRBEDYCPJCNA-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta expressed in CHO cells
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 554.57, ALogP 7.95, HBA 4, HBD 2, PSA 79.29, QED 0.19
Compound (SMILES): CC(C)(C(=O)O)c1ccc(CNc2cccc(-c3c(C(=O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIKey: CHDZBJMLJJYFFA-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta expressed in CHO cells
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 568.6, ALogP 8.13, HBA 4, HBD 2, PSA 79.29, QED 0.18
Compound (SMILES): O=C(c1ccccc1)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(NCc2ccc(C(O)C(=O)O)cc2)c1
InChIKey: JLWYCHMJOLWTSZ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta expressed in CHO cells
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 556.54, ALogP 6.88, HBA 5, HBD 3, PSA 99.52, QED 0.18
Compound (SMILES): O=C(c1ccccc1)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(NCc2ccc(C(F)(F)C(=O)O)cc2)c1
InChIKey: DUOZJJLSLMAQCI-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta expressed in CHO cells
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 576.52, ALogP 7.94, HBA 4, HBD 2, PSA 79.29, QED 0.14
Compound (SMILES): NC(=O)Cc1ccc(CNc2cccc(-c3c(C(=O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIKey: JQOOZVXMCPGTNO-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta expressed in CHO cells
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 539.56, ALogP 6.79, HBA 4, HBD 2, PSA 85.08, QED 0.21
Compound (SMILES): O=C(c1ccccc1)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(NCc2ccc(CCO)cc2)c1
InChIKey: JNGMQNSQSCYLSD-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta expressed in CHO cells
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 526.56, ALogP 7.3, HBA 4, HBD 2, PSA 62.22, QED 0.21
Compound (SMILES): O=C(c1ccccc1)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(NCc2ccccc2)c1
InChIKey: CUPCXDRVHZGUGE-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta expressed in CHO cells
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 482.51, ALogP 7.76, HBA 3, HBD 1, PSA 41.99, QED 0.25
Compound (SMILES): O=C(c1ccccc1)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(NCc2ccc(CO)cc2)c1
InChIKey: QPTHELRQXXXGIF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta expressed in CHO cells
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 512.53, ALogP 7.26, HBA 4, HBD 2, PSA 62.22, QED 0.23
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(CNc3cccc(-c4c(C(=O)c5ccccc5)cnc5c(C(F)(F)F)cccc45)c3)cc2)S1
InChIKey: JPIHSYRXQLKCID-NTFVMDSBSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta expressed in CHO cells
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 609.63, ALogP 8.09, HBA 6, HBD 2, PSA 88.16, QED 0.14
Compound (SMILES): O=C1NC(=S)S/C1=C/c1ccc(CNc2cccc(-c3c(C(=O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIKey: WXKZUGIMAGOYQL-LQKURTRISA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta expressed in CHO cells
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 625.7, ALogP 8.25, HBA 6, HBD 2, PSA 71.09, QED 0.11
Compound (SMILES): N[C@H](COc1cncc(-c2ccc3[nH]ncc3c2)c1)Cc1c[nH]c2ccccc12
InChIKey: GQEPXNDANQTLHI-IBGZPJMESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 383.46, ALogP 4.06, HBA 4, HBD 3, PSA 92.61, QED 0.41
Compound (SMILES): N[C@H](COc1cncc(-c2ccc3[nH]nc(Cl)c3c2)c1)Cc1c[nH]c2ccccc12
InChIKey: ZWPLUYQDKWPRGX-KRWDZBQOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 417.9, ALogP 4.71, HBA 4, HBD 3, PSA 92.61, QED 0.37
Compound (SMILES): N[C@H](COc1cncc(-c2ccc3[nH]nc(C(F)(F)F)c3c2)c1)Cc1c[nH]c2ccccc12
InChIKey: GIPRMCJMIWRNNH-KRWDZBQOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 451.45, ALogP 5.07, HBA 4, HBD 3, PSA 92.61, QED 0.34
Compound (SMILES): N[C@H](COc1cncc(-c2cc3cn[nH]c3cc2[N+](=O)[O-])c1)Cc1c[nH]c2ccccc12
InChIKey: UUZCIFFMEXAOMZ-KRWDZBQOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 953 nM (pChEMBL 6.019999980926514)
Descriptors: MW 428.45, ALogP 3.96, HBA 6, HBD 3, PSA 135.75, QED 0.27
Compound (SMILES): Nc1cc2[nH]ncc2cc1-c1cncc(OC[C@@H](N)Cc2c[nH]c3ccccc23)c1
InChIKey: OYMSZYAYENKTBO-KRWDZBQOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 398.47, ALogP 3.64, HBA 5, HBD 4, PSA 118.63, QED 0.33
Compound (SMILES): Nc1cc2[nH]nc(Cl)c2cc1-c1cncc(OC[C@@H](N)Cc2c[nH]c3ccccc23)c1
InChIKey: HOFYBOPHRAHNMK-HNNXBMFYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 432.92, ALogP 4.29, HBA 5, HBD 4, PSA 118.63, QED 0.3
Compound (SMILES): N[C@H](COc1cncc(-c2cc3cn[nH]c3cn2)c1)Cc1c[nH]c2ccccc12
InChIKey: XKFSQFMROSGGGZ-KRWDZBQOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 384.44, ALogP 3.45, HBA 5, HBD 3, PSA 105.5, QED 0.42
Compound (SMILES): Cc1n[nH]c2cnc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc12
InChIKey: BNFMNOMUDQORMA-KRWDZBQOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 398.47, ALogP 3.76, HBA 5, HBD 3, PSA 105.5, QED 0.4
Compound (SMILES): N[C@H](COc1cncc(-c2cc3cn[nH]c3cn2)c1)Cc1ccccc1
InChIKey: UPWMWRRIGPQATG-KRWDZBQOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 345.41, ALogP 2.97, HBA 5, HBD 2, PSA 89.71, QED 0.56
Compound (SMILES): Cc1n[nH]c2cnc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BJQFSJIVYSQLSX-KRWDZBQOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 359.43, ALogP 3.28, HBA 5, HBD 2, PSA 89.71, QED 0.55
Compound (SMILES): N[C@H](COc1cncc(-c2cc3c(Cl)n[nH]c3cn2)c1)Cc1ccccc1
InChIKey: ZAMACYCHJDCXFC-HNNXBMFYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 379.85, ALogP 3.62, HBA 5, HBD 2, PSA 89.71, QED 0.53
Compound (SMILES): Cc1n[nH]c2c[n+]([O-])c(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: RFHGUSOCWHDKIH-KRWDZBQOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 375.43, ALogP 2.52, HBA 5, HBD 2, PSA 103.76, QED 0.4
Compound (SMILES): C=Cc1n[nH]c2cnc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: QVZTZUQJFINWOX-KRWDZBQOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 371.44, ALogP 3.61, HBA 5, HBD 2, PSA 89.71, QED 0.52
Compound (SMILES): N[C@H](COc1cncc(-c2cc3c(-c4ccco4)n[nH]c3cn2)c1)Cc1ccccc1
InChIKey: SUTSEXNYUMIAMX-SFHVURJKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 411.47, ALogP 4.23, HBA 6, HBD 2, PSA 102.85, QED 0.42
Compound (SMILES): Cn1cccc1-c1n[nH]c2cnc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: HJKLJGCUVOFHPH-IBGZPJMESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 424.51, ALogP 3.97, HBA 6, HBD 2, PSA 94.64, QED 0.41
Compound (SMILES): N[C@H](COc1cncc(-c2cc3c(-c4ccccc4)n[nH]c3cn2)c1)Cc1ccccc1
InChIKey: NEHWSPJUDZLKNN-NRFANRHFSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 421.5, ALogP 4.64, HBA 5, HBD 2, PSA 89.71, QED 0.4
Compound (SMILES): CCON(CC(=O)NO)S(=O)(=O)c1ccc(OC)cc1
InChIKey: NXFJEQASTSQSQQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by CO2 hydration method
Measurement: Ki = 8910 nM (pChEMBL 5.050000190734863)
Descriptors: MW 304.32, ALogP 0.14, HBA 6, HBD 2, PSA 105.17, QED 0.55
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)OCc2ccccc2)cc1
InChIKey: SDEDFYBPNWGZBF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by CO2 hydration method
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 366.39, ALogP 1.32, HBA 6, HBD 2, PSA 105.17, QED 0.54
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)OCc2ccc(Cl)cc2)cc1
InChIKey: WZGKUAJQZGCNHS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by CO2 hydration method
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 400.84, ALogP 1.98, HBA 6, HBD 2, PSA 105.17, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)OC(C)C)cc1
InChIKey: ICISPHGVMHWYTI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by CO2 hydration method
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 318.35, ALogP 0.53, HBA 6, HBD 2, PSA 105.17, QED 0.56
Compound (SMILES): CCCCCCCCCCCCCCON(CC(=O)NO)S(=O)(=O)c1ccc(OC)cc1
InChIKey: HRNIVSOLWXFPBW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by CO2 hydration method
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 472.65, ALogP 4.82, HBA 6, HBD 2, PSA 105.17, QED 0.17
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)OC2C3CC4CC(C3)CC2C4)cc1
InChIKey: FUTYODHCEHIGHB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by CO2 hydration method
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 410.49, ALogP 1.95, HBA 6, HBD 2, PSA 105.17, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)OCc2ccc(OCc3ccccc3)cc2)cc1
InChIKey: PJOVXZAUKZMBRM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by CO2 hydration method
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 472.52, ALogP 2.9, HBA 7, HBD 2, PSA 114.4, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)N(OC(C)C)C(C(=O)NO)C(C)C)cc1
InChIKey: BBUAWDNXWDAMGY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by CO2 hydration method
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 360.43, ALogP 1.56, HBA 6, HBD 2, PSA 105.17, QED 0.54
Compound (SMILES): CCC(C)ON(C(C(=O)NO)C(C)C)S(=O)(=O)c1ccc(OC)cc1
InChIKey: UZLNTZNPSMNCRL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by CO2 hydration method
Measurement: Ki = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 374.46, ALogP 1.95, HBA 6, HBD 2, PSA 105.17, QED 0.51
Compound (SMILES): O=C(CNOCc1ccccc1)NO
InChIKey: PMVJGZGFFBJYLQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by CO2 hydration method
Measurement: Ki = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 196.21, ALogP 0.21, HBA 4, HBD 3, PSA 70.59, QED 0.36
Compound (SMILES): O=C(CNOCc1ccc(Cl)cc1)NO
InChIKey: DSHAKCWOEUEDGY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by CO2 hydration method
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 230.65, ALogP 0.87, HBA 4, HBD 3, PSA 70.59, QED 0.4
Compound (SMILES): CC(NOCc1ccc(Cl)cc1)C(=O)NO
InChIKey: JNDVWCINXNIDOF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by CO2 hydration method
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 244.68, ALogP 1.26, HBA 4, HBD 3, PSA 70.59, QED 0.54
Compound (SMILES): CCCCC(NOCc1ccccc1)C(=O)NO
InChIKey: MTXWGHZYBWXADO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by CO2 hydration method
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 252.31, ALogP 1.77, HBA 4, HBD 3, PSA 70.59, QED 0.49
Compound (SMILES): CCCCC(NOCc1ccc(Cl)cc1)C(=O)NO
InChIKey: SUZRJMQBDIHWSQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by CO2 hydration method
Measurement: Ki = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 286.76, ALogP 2.43, HBA 4, HBD 3, PSA 70.59, QED 0.51
Compound (SMILES): CCC(C)C(NOCc1ccccc1)C(=O)NO
InChIKey: OISVGEVVTLNTBZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 by CO2 hydration method
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 252.31, ALogP 1.63, HBA 4, HBD 3, PSA 70.59, QED 0.51
Compound (SMILES): COc1cc2c(cc1O)C[C@H]1c3c(cc(O)c(OC)c3-2)CC[N+]1(C)C.[I-]
InChIKey: JABUVDMKOLFKGM-UQKRIMTDSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]alpha-bungarotoxin from human alpha-7 nAChR expressed in SH-SY5Y cells
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 342.42, ALogP 3.01, HBA 4, HBD 2, PSA 58.92, QED 0.82
Compound (SMILES): COc1cc2c(cc1OC)-c1c(OC)c(O)cc3c1[C@H](C2)[N+](C)(C)CC3.[I-]
InChIKey: FAVKNAGZQSEXNM-RSAXXLAASA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]alpha-bungarotoxin from human alpha-7 nAChR expressed in SH-SY5Y cells
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 356.44, ALogP 3.31, HBA 4, HBD 1, PSA 47.92, QED 0.86
Compound (SMILES): COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1[C@H](C2)[N+](C)(C)CC3.[I-]
InChIKey: JTGJUUGXOWUVQG-NTISSMGPSA-M
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 370.47, ALogP 3.62, HBA 4, HBD 0, PSA 36.92, QED 0.77
Compound (SMILES): COc1cc2c(cc1O)C[C@H]1c3c(cc(O)c(OC)c3-2)CCN1C
InChIKey: LZJRNLRASBVRRX-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]alpha-bungarotoxin from human alpha-7 nAChR expressed in SH-SY5Y cells
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 327.38, ALogP 2.87, HBA 5, HBD 2, PSA 62.16, QED 0.89
Compound (SMILES): COc1cc2c(cc1O)C[C@H]1c3c(c(Br)c(O)c(OC)c3-2)CCN1C
InChIKey: ORZPHDSNVICTTE-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]alpha-bungarotoxin from human alpha-7 nAChR expressed in SH-SY5Y cells
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 406.28, ALogP 3.63, HBA 5, HBD 2, PSA 62.16, QED 0.8
Compound (SMILES): COc1cc2c(c(Br)c1O)C[C@H]1c3c(c(Br)c(O)c(OC)c3-2)CCN1C
InChIKey: FTUCKVYWXINSAK-NSHDSACASA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]alpha-bungarotoxin from human alpha-7 nAChR expressed in SH-SY5Y cells
Measurement: Ki = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 485.17, ALogP 4.39, HBA 5, HBD 2, PSA 62.16, QED 0.66
Compound (SMILES): CC(C)(C)c1ccc(CSc2cnn(C(C)(C)C)c(=O)c2Cl)cc1
InChIKey: DWFZBUWUXWZWKD-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 364.94, ALogP 5.24, HBA 4, HBD 0, PSA 34.89, QED 0.7
Compound (SMILES): COCc1cc(F)ccc1B(O)O
InChIKey: UWMODTOABLEDJO-UHFFFAOYSA-N
Target: Leucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P26637
Assay: Inhibition of Saccharomyces cerevisiae cytoplasmic leucyl-tRNA synthetase assessed as tRNA amino-acylation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 183.97
Compound (SMILES): Cc1cc(F)ccc1B(O)O
InChIKey: IQMLIVUHMSIOQP-UHFFFAOYSA-N
Target: Leucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P26637
Assay: Inhibition of Saccharomyces cerevisiae cytoplasmic leucyl-tRNA synthetase assessed as tRNA amino-acylation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 153.95
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1OC
InChIKey: LKMNXYDUQXAUCZ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP expressed in MDCK cells using Hoechst 33342 staining
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 372.37, ALogP 3.5, HBA 7, HBD 0, PSA 76.36, QED 0.66
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1OC
InChIKey: QEWSAPKRFOFQIU-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from delta opioid receptor (unknown origin) transfected into HEK293 cells by microplate scintillation counting
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 358.35, ALogP 3.2, HBA 7, HBD 1, PSA 87.36, QED 0.75
Compound (SMILES): O=C1OCc2cc(F)ccc21
InChIKey: KKDJJBAMSYLYQS-UHFFFAOYSA-N
Target: Leucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P26637
Assay: Inhibition of Saccharomyces cerevisiae cytoplasmic leucyl-tRNA synthetase assessed as tRNA amino-acylation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 152.12, ALogP 1.5, HBA 2, HBD 0, PSA 26.3, QED 0.53
Compound (SMILES): OC1OCc2cc(F)ccc21
InChIKey: WWIRCACZSQDYGX-UHFFFAOYSA-N
Target: Leucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P26637
Assay: Inhibition of Saccharomyces cerevisiae cytoplasmic leucyl-tRNA synthetase assessed as tRNA amino-acylation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 154.14, ALogP 1.35, HBA 2, HBD 1, PSA 29.46, QED 0.61
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2)cc1
InChIKey: LXEVSYZNYDZSOB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 358.35, ALogP 3.2, HBA 7, HBD 1, PSA 87.36, QED 0.75
Compound (SMILES): COc1cc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)ccc1O
InChIKey: NHMZUDOXUOAEOH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens aldose reductase
Measurement: IC50 = 18620.87 nM (pChEMBL 4.730000019073486)
Descriptors: MW 388.37, ALogP 3.21, HBA 8, HBD 1, PSA 96.59, QED 0.69
Compound (SMILES): COc1c(OC)c(OC)c2c(=O)cc(-c3ccc(O)c(O)c3)oc2c1OC
InChIKey: ZDLYNMZEAFURQY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens aldose reductase
Measurement: IC50 = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 374.35, ALogP 2.91, HBA 8, HBD 2, PSA 107.59, QED 0.66
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(OCC(=O)Nc5ccccc5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: IXGUOIAEFXFZHP-IMIIHFCZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CHA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 533.55, ALogP 1.34, HBA 11, HBD 5, PSA 172.75, QED 0.21
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(OCC(=O)Nc5ccc(F)cc5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JSPRYGRDFHTFCE-IMIIHFCZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CHA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 551.53, ALogP 1.48, HBA 11, HBD 5, PSA 172.75, QED 0.21
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(OCC(=O)Nc5ccc(Cl)cc5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: AAISMSDTIOVVDP-IMIIHFCZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CHA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 567.99, ALogP 2, HBA 11, HBD 5, PSA 172.75, QED 0.2
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(OCC(=O)Nc5ccc(Br)cc5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MSANOCNSWDJIJO-IMIIHFCZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CHA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 612.44, ALogP 2.11, HBA 11, HBD 5, PSA 172.75, QED 0.19
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(OCC(=O)Nc5ccc(I)cc5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: NDWBRUONIGBMJG-IMIIHFCZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CHA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 659.44, ALogP 1.95, HBA 11, HBD 5, PSA 172.75, QED 0.17
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(OCC(=O)Nc5ccccc5C(F)(F)F)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: FKKAPMVALLMEGY-IMIIHFCZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CHA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 601.54, ALogP 2.36, HBA 11, HBD 5, PSA 172.75, QED 0.19
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(OCC(=O)Nc5ccc(OC)cc5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LBUWUFSXGXBBAT-NBCVKUGOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CHA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 563.57, ALogP 1.35, HBA 12, HBD 5, PSA 181.98, QED 0.19
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(OCC(=O)Nc5ccc(OC)c(OC)c5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: KJIWKJQAZCWOGF-NLJXWPIHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CHA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 593.6, ALogP 1.36, HBA 13, HBD 5, PSA 191.21, QED 0.17
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(OCC(=O)Nc5cc(OC)cc(OC)c5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LNESWMCPNQZUEY-NLJXWPIHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CHA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 593.6, ALogP 1.36, HBA 13, HBD 5, PSA 191.21, QED 0.17
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(OCC(=O)Nc5ccc6c(c5)OCO6)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: VXFIRRVVFACKGR-NBCVKUGOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CHA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 577.55, ALogP 1.07, HBA 13, HBD 5, PSA 191.21, QED 0.19
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(OCC(=O)Nc5ccc(C(C)(C)C)cc5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: NRTLUPRZIPJFHK-APSVEGKFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CHA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 589.65, ALogP 2.64, HBA 11, HBD 5, PSA 172.75, QED 0.2
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(OCC(=O)Nc5ccc(N6CCOCC6)cc5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MAIPEOCRMBVJIO-YRIIQKNPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CHA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 77.5 nM (pChEMBL 7.110000133514404)
Descriptors: MW 618.65, ALogP 1.18, HBA 13, HBD 5, PSA 185.22, QED 0.17
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(OCC(=O)Nc5ccncc5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: KZBRERBUNURQNL-UGCAPWQASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CHA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 534.53, ALogP 0.74, HBA 12, HBD 5, PSA 185.64, QED 0.2
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(OCC(=O)NCc5ccccc5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: QHELZZNMVAGGIB-NBCVKUGOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CHA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 547.57, ALogP 1.02, HBA 11, HBD 5, PSA 172.75, QED 0.19
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(OCC(=O)NCc5ccc(OC)cc5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GIHMDZYJOCZIMV-NLJXWPIHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CHA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 577.6, ALogP 1.03, HBA 12, HBD 5, PSA 181.98, QED 0.17
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(OCC(=O)NC5CCCCC5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YVRDRJYJGPFOQJ-IMIIHFCZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CHA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 539.59, ALogP 1.15, HBA 11, HBD 5, PSA 172.75, QED 0.27
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(OCC(=O)Nc5ccccc5)cc4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: RZUMWHLJPJUSDI-UGCAPWQASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CHA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 567.99, ALogP 2, HBA 11, HBD 5, PSA 172.75, QED 0.19
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(OCC(=O)Nc5ccc(OC)cc5)cc4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: WBDUPZDSPAYKMW-IMIIHFCZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CHA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 50.4 nM (pChEMBL 7.300000190734863)
Descriptors: MW 598.02, ALogP 2, HBA 12, HBD 5, PSA 181.98, QED 0.17
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(OCC(=O)NCc5ccccc5)cc4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: ATRINTVTJKPKBJ-IMIIHFCZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CHA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 582.02, ALogP 1.67, HBA 11, HBD 5, PSA 172.75, QED 0.17
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(OCC(=O)NC5CCCCC5)cc4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: RAHUEDBNWVCKDV-UGCAPWQASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CHA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 30.8 nM (pChEMBL 7.510000228881836)
Descriptors: MW 574.04, ALogP 1.81, HBA 11, HBD 5, PSA 172.75, QED 0.24