lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1cc2cc(O)ccc2[nH]1)c1cc2cc(O)ccc2o1
InChIKey: ZKIUEEGLQKCTHN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of endogenous FLT3 autophosphorylation in EOL1 cells
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
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-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]CYP from human adrenergic beta 2 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-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]CYP from human adrenergic beta 2 receptor transfected in CHO cells in presence of 100 uM GTP
Measurement: Ki = 13.9 nM (pChEMBL 7.860000133514404)
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-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]CYP from human adrenergic beta 2 receptor transfected in CHO cells in presence of 100 uM GTP
Measurement: Ki = 501 nM (pChEMBL 6.300000190734863)
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-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]CYP from human adrenergic beta 2 receptor transfected in CHO cells in presence of 100 uM GTP
Measurement: Ki = 2.82 nM (pChEMBL 8.550000190734863)
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-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]CYP from human adrenergic beta 2 receptor transfected in CHO cells in presence of 100 uM GTP
Measurement: Ki = 81.4 nM (pChEMBL 7.090000152587891)
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-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]CYP from human adrenergic beta 2 receptor transfected in CHO cells in presence of 100 uM GTP
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
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-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]CYP from human adrenergic beta 2 receptor transfected in CHO cells in presence of 100 uM GTP
Measurement: Ki = 458 nM (pChEMBL 6.340000152587891)
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-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using fluorescent peptide substrate by fluorescent assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of recombinant human GlyT2a expressed in Xenopus laevis oocytes assessed as reduction in channel current by two-electrode voltage clamp electrophysiology
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
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-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using fluorescent peptide substrate by fluorescent assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
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)Nc1cccc2ncccc12
InChIKey: SVENPFFEMUOOGK-SDNWHVSQSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using fluorescent peptide substrate by fluorescent assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
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)Nc1cccc2ncccc12
InChIKey: RFDDNINWPNXLOG-WYMLVPIESA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using fluorescent peptide substrate by fluorescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using fluorescent peptide substrate by fluorescent assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
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-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 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-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 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-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 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-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of recombinant human GlyT2a expressed in Xenopus laevis oocytes assessed as reduction in channel current by two-electrode voltage clamp electrophysiology
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 353.55, ALogP 5.61, HBA 2, HBD 2, PSA 66.4, QED 0.26
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-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T-0901317 from human recombinant LXRalpha expressed in CHO cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
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-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T-0901317 from human recombinant LXRalpha expressed in CHO cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
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-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T-0901317 from human recombinant LXRalpha expressed in CHO cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
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-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T-0901317 from human recombinant LXRalpha expressed in CHO cells
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
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-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T-0901317 from human recombinant LXRalpha expressed in CHO cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 461.44, ALogP 6.03, HBA 4, HBD 2, PSA 86.01, QED 0.37
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-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T-0901317 from human recombinant LXRalpha 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-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T-0901317 from human recombinant LXRalpha expressed in CHO cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
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-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T-0901317 from human recombinant LXRalpha expressed in CHO cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
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-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T-0901317 from human recombinant LXRalpha expressed in CHO cells
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
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-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T-0901317 from human recombinant LXRalpha expressed in CHO cells
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
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-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T-0901317 from human recombinant LXRalpha expressed in CHO cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
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-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T-0901317 from human recombinant LXRalpha expressed in CHO cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
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-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T-0901317 from human recombinant LXRalpha expressed in CHO cells
Measurement: IC50 = 33.6 nM (pChEMBL 7.46999979019165)
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-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T-0901317 from human recombinant LXRalpha expressed in CHO cells
Measurement: IC50 = 63.9 nM (pChEMBL 7.190000057220459)
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-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T-0901317 from human recombinant LXRalpha 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-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T-0901317 from human recombinant LXRalpha expressed in CHO cells
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
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-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T-0901317 from human recombinant LXRalpha expressed in CHO cells
Measurement: IC50 = 15.2 nM (pChEMBL 7.820000171661377)
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-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T-0901317 from human recombinant LXRalpha expressed in CHO cells
Measurement: IC50 = 17.2 nM (pChEMBL 7.760000228881836)
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-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T-0901317 from human recombinant LXRalpha expressed in CHO cells
Measurement: IC50 = 33.6 nM (pChEMBL 7.46999979019165)
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-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T-0901317 from human recombinant LXRalpha expressed in CHO cells
Measurement: IC50 = 30.2 nM (pChEMBL 7.519999980926514)
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-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T-0901317 from human recombinant LXRalpha expressed in CHO cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
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-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T-0901317 from human recombinant LXRalpha expressed in CHO cells
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
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-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T-0901317 from human recombinant LXRalpha expressed in CHO cells
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
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-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T-0901317 from human recombinant LXRalpha expressed in CHO cells
Measurement: IC50 = 90.5 nM (pChEMBL 7.039999961853027)
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-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T-0901317 from human recombinant LXRalpha expressed in CHO cells
Measurement: IC50 = 456 nM (pChEMBL 6.340000152587891)
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-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T-0901317 from human recombinant LXRalpha expressed in CHO cells
Measurement: IC50 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 625.7, ALogP 8.25, HBA 6, HBD 2, PSA 71.09, QED 0.11
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 Akt1
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 359.43, ALogP 3.28, HBA 5, HBD 2, PSA 89.71, QED 0.55
Compound (SMILES): CCON(CC(=O)NO)S(=O)(=O)c1ccc(OC)cc1
InChIKey: NXFJEQASTSQSQQ-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 = 8700 nM (pChEMBL 5.059999942779541)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by CO2 hydration method
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 by CO2 hydration method
Measurement: Ki = 9300 nM (pChEMBL 5.03000020980835)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by CO2 hydration method
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by CO2 hydration method
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by CO2 hydration method
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by CO2 hydration method
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by CO2 hydration method
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by CO2 hydration method
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 by CO2 hydration method
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by CO2 hydration method
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by CO2 hydration method
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 by CO2 hydration method
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by CO2 hydration method
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 286.76, ALogP 2.43, 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: Ki = 15000 nM (pChEMBL 4.820000171661377)
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: Ki = 21000 nM (pChEMBL 4.679999828338623)
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: 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 = 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: Ki = 67000 nM (pChEMBL 4.170000076293945)
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: Ki = 83000 nM (pChEMBL 4.079999923706055)
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; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha-4-beta-2 nAChR expressed in SH-EP1 cells
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
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: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 364.94, ALogP 5.24, HBA 4, HBD 0, PSA 34.89, QED 0.7
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 MCF-7 MX cells using Hoechst 33342 staining
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
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: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 expressed in HEK293 cells using 7-ethoxyresorufin substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence assay relative to control
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 358.35, ALogP 3.2, HBA 7, HBD 1, PSA 87.36, QED 0.75
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2)cc1
InChIKey: LXEVSYZNYDZSOB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 358.35, ALogP 3.2, HBA 7, HBD 1, PSA 87.36, QED 0.75
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of cAMP production
Measurement: EC50 = 7.3 nM (pChEMBL 8.140000343322754)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of cAMP production
Measurement: EC50 = 15.2 nM (pChEMBL 7.820000171661377)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of cAMP production
Measurement: EC50 = 12.3 nM (pChEMBL 7.909999847412109)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of cAMP production
Measurement: EC50 = 10.5 nM (pChEMBL 7.980000019073486)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of cAMP production
Measurement: EC50 = 30.2 nM (pChEMBL 7.519999980926514)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of cAMP production
Measurement: EC50 = 107 nM (pChEMBL 6.96999979019165)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of cAMP production
Measurement: EC50 = 32.4 nM (pChEMBL 7.489999771118164)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of cAMP production
Measurement: EC50 = 45.4 nM (pChEMBL 7.340000152587891)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of cAMP production
Measurement: EC50 = 53.6 nM (pChEMBL 7.269999980926514)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of cAMP production
Measurement: EC50 = 35.5 nM (pChEMBL 7.449999809265137)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of cAMP production
Measurement: EC50 = 16.4 nM (pChEMBL 7.789999961853027)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of cAMP production
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of cAMP production
Measurement: EC50 = 32.3 nM (pChEMBL 7.489999771118164)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of cAMP production
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of cAMP production
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of cAMP production
Measurement: EC50 = 315 nM (pChEMBL 6.5)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of cAMP production
Measurement: EC50 = 42.6 nM (pChEMBL 7.369999885559082)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of cAMP production
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of cAMP production
Measurement: EC50 = 175 nM (pChEMBL 6.760000228881836)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of cAMP production
Measurement: EC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 574.04, ALogP 1.81, HBA 11, HBD 5, PSA 172.75, QED 0.24
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4F)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ATKZJNQAGIWLJE-LSCFUAHRSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 37800 nM (pChEMBL 4.420000076293945)
Descriptors: MW 375.36, ALogP 0.19, HBA 9, HBD 4, PSA 125.55, QED 0.5
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(F)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: IBJBZFQGRZQKKH-LSCFUAHRSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 23200 nM (pChEMBL 4.630000114440918)
Descriptors: MW 375.36, ALogP 0.19, HBA 9, HBD 4, PSA 125.55, QED 0.5
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(F)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: VTIXNKKIYJGASE-LSCFUAHRSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 375.36, ALogP 0.19, HBA 9, HBD 4, PSA 125.55, QED 0.5
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: AIFYZXYYAFRRQV-LSCFUAHRSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 391.82, ALogP 0.7, HBA 9, HBD 4, PSA 125.55, QED 0.5
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(Cl)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: AVHZIEZVLFUQFK-LSCFUAHRSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 391.82, ALogP 0.7, HBA 9, HBD 4, PSA 125.55, QED 0.5
Compound (SMILES): Cc1cccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1
InChIKey: WBJVJFOITZTVRG-SCFUHWHPSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 371.4, ALogP 0.36, HBA 9, HBD 4, PSA 125.55, QED 0.51
Compound (SMILES): Cc1ccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: GSNRZPKLEWMHHM-SCFUHWHPSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 371.4, ALogP 0.36, HBA 9, HBD 4, PSA 125.55, QED 0.51
Compound (SMILES): COc1ccccc1CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: RDBVQLRPLJFYBG-SCFUHWHPSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 387.4, ALogP 0.06, HBA 10, HBD 4, PSA 134.78, QED 0.46
Compound (SMILES): COc1ccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: LZNPQLJNXKVMMY-SCFUHWHPSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 387.4, ALogP 0.06, HBA 10, HBD 4, PSA 134.78, QED 0.46
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(Cl)cc4Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: AZANWIPPJBCRNE-LSCFUAHRSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 426.26, ALogP 1.36, HBA 9, HBD 4, PSA 125.55, QED 0.48
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(Cl)c(Cl)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YTGJDPGPAIIYQO-LSCFUAHRSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 426.26, ALogP 1.36, HBA 9, HBD 4, PSA 125.55, QED 0.48
Compound (SMILES): COc1ccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(OC)c1
InChIKey: YKDDUEGSPYGUDM-NVQRDWNXSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 417.42, ALogP 0.07, HBA 11, HBD 4, PSA 144.01, QED 0.42
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(F)cc4F)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YMMKPOCQTLPIRC-LSCFUAHRSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 393.35, ALogP 0.33, HBA 9, HBD 4, PSA 125.55, QED 0.49
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(C(F)(F)F)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SGEXQCXUFHPEJQ-LSCFUAHRSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 425.37, ALogP 1.07, HBA 9, HBD 4, PSA 125.55, QED 0.48
Compound (SMILES): O=C(O)CC(Cc1ccc(OCCCNc2ccccn2)cc1)c1cccnc1
InChIKey: BNTMUQHWJSORQO-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta1 receptor expressed in HEK293 cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 391.47, ALogP 4.16, HBA 5, HBD 2, PSA 84.34, QED 0.48
Compound (SMILES): CC(CC(=O)O)Cc1ccc(OCCCNc2ccccn2)cc1
InChIKey: MNMNKSRAIMNXQS-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta1 receptor expressed in HEK293 cells
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 328.41, ALogP 3.62, HBA 4, HBD 2, PSA 71.45, QED 0.65
Compound (SMILES): O=C(O)CC1CC1c1ccc(OCCCNc2ccccn2)cc1
InChIKey: JNJNTZUNBGRNAA-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta1 receptor expressed in HEK293 cells
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 326.4, ALogP 3.54, HBA 4, HBD 2, PSA 71.45, QED 0.69
Compound (SMILES): O=C(O)CC1CC1c1ccc(OCCc2ccc3c(n2)NCCC3)cc1
InChIKey: DPFLAGDMGNKRSD-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human integrin alpha-v-beta-3 receptor by solid phase receptor assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 352.43, ALogP 3.64, HBA 4, HBD 2, PSA 71.45, QED 0.8
Compound (SMILES): CNc1cccc(CCOc2ccc(C3CC3CC(=O)O)cc2)n1
InChIKey: XWRTZPXJAOUAPR-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human integrin alpha-v-beta-3 receptor expressed in HEK293 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 326.4, ALogP 3.32, HBA 4, HBD 2, PSA 71.45, QED 0.78
Compound (SMILES): O=C(O)CC1CC1c1ccc(OCCc2ccc3c(n2)NCCC3)c(F)c1
InChIKey: ZWPCJINLOLYZBQ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta1 receptor expressed in HEK293 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 370.42, ALogP 3.78, HBA 4, HBD 2, PSA 71.45, QED 0.78
Compound (SMILES): O=C(O)CC1CC1c1ccc(OCCc2ccc3c(n2)NCCC3)c(F)c1F
InChIKey: LNCJYAZJFUDHSC-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human integrin alpha-v-beta-3 receptor expressed in HEK293 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 388.41, ALogP 3.92, HBA 4, HBD 2, PSA 71.45, QED 0.75
Compound (SMILES): O=C(O)CC1CC1c1ccc(OCCc2ccc3c(n2)NCCC3)c(O)c1
InChIKey: FCUCMIIVLCLREX-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human integrin alpha-v-beta-3 receptor expressed in HEK293 cells
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 368.43, ALogP 3.35, HBA 5, HBD 3, PSA 91.68, QED 0.69
Compound (SMILES): O=C(O)CC1CC1c1ccc(OCCc2ccc3c(n2)NCCC3)nc1
InChIKey: OKDFDEMTBGQHLA-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alpha-beta-6 receptor expressed in HT29 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 353.42, ALogP 3.03, HBA 5, HBD 2, PSA 84.34, QED 0.8
Compound (SMILES): O=C(O)CCC1CC1c1ccc(OCCc2ccc3c(n2)NCCC3)nc1
InChIKey: RACKESAPXGJXEQ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human integrin alpha-v-beta-3 receptor expressed in HEK293 cells
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 367.45, ALogP 3.42, HBA 5, HBD 2, PSA 84.34, QED 0.74
Compound (SMILES): O=C(O)CC1CC1c1cccc(OCCc2ccc3c(n2)NCCC3)c1
InChIKey: OCTQRAGMJGKHHA-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human integrin alpha-v-beta-3 receptor expressed in HEK293 cells
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 352.43, ALogP 3.64, HBA 4, HBD 2, PSA 71.45, QED 0.8