lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(N/N=C/[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: RLCQGQPGSYBEDP-XRDMQWOTSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells after 180 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 459.42, ALogP -5.15, HBA 16, HBD 10, PSA 265.08, QED 0.12
Compound (SMILES): Nc1nc(N/N=C/[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: RLCQGQPGSYBEDP-ZOZXLXTESA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells after 75 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 459.42, ALogP -5.15, HBA 16, HBD 10, PSA 265.08, QED 0.12
Compound (SMILES): Nc1nc(N/N=C/[C@@H](O)[C@@H](O)[C@@H](O)CO)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: AJWNCIYQWILMPY-VGNVNQILSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells after 75 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 429.39, ALogP -4.51, HBA 15, HBD 9, PSA 244.85, QED 0.14
Compound (SMILES): Nc1nc(N/N=C(\CO)[C@H](O)[C@@H](O)[C@@H](O)CO)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: MZENWSWZCKXLCV-LKGYGSHOSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells after 75 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 459.42, ALogP -5.14, HBA 16, HBD 10, PSA 265.08, QED 0.12
Compound (SMILES): CN(/N=C/[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)c1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: MTRJNDCBTMBPQS-CBLHINKZSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells after 75 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 473.44, ALogP -5.12, HBA 16, HBD 9, PSA 256.29, QED 0.12
Compound (SMILES): CN(/N=C/[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)c1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: MTRJNDCBTMBPQS-PHHVLQSPSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells after 75 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 473.44, ALogP -5.12, HBA 16, HBD 9, PSA 256.29, QED 0.12
Compound (SMILES): CN(/N=C/[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)c1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: MTRJNDCBTMBPQS-RCJJDBCTSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells after 75 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 473.44, ALogP -5.12, HBA 16, HBD 9, PSA 256.29, QED 0.12
Compound (SMILES): CN(/N=C/[C@@H](O)[C@@H](O)[C@@H](O)CO)c1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: UQPZPTPDHQUCFA-RUEBTFFISA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells after 75 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 443.42, ALogP -4.48, HBA 15, HBD 8, PSA 236.06, QED 0.14
Compound (SMILES): CN(/N=C(\CO)[C@H](O)[C@@H](O)[C@@H](O)CO)c1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: QZCGMRPYAKHLLN-GQMGTPALSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells after 75 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 473.44, ALogP -5.12, HBA 16, HBD 9, PSA 256.29, QED 0.12
Compound (SMILES): CN(NC(=O)Nc1ccccc1)c1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: NYUIMXRMRMFLLO-XNIJJKJLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CGS21680 from adenosine A2A receptor in rat brain striatal membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 430.43, ALogP -0.81, HBA 11, HBD 6, PSA 183.91, QED 0.28
Compound (SMILES): CN(NC(=S)Nc1ccccc1)c1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: JKXMCPNUMLJGHT-XNIJJKJLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CGS21680 from adenosine A2A receptor in rat brain striatal membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 446.49, ALogP -0.64, HBA 11, HBD 6, PSA 166.84, QED 0.22
Compound (SMILES): Nc1nc(N/N=C/c2ccc(Cl)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: CFRIPBAEDXQEHL-KFFALWPESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 71.9 nM (pChEMBL 7.139999866485596)
Descriptors: MW 419.83, ALogP 0.12, HBA 11, HBD 5, PSA 163.93, QED 0.29
Compound (SMILES): Nc1nc(N/N=C/c2ccc(Cl)c(Cl)c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: LSXBLWXYLUIATR-DFIADRNUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 88.8 nM (pChEMBL 7.050000190734863)
Descriptors: MW 454.27, ALogP 0.77, HBA 11, HBD 5, PSA 163.93, QED 0.28
Compound (SMILES): Nc1nc(N/N=C/c2ccc(Cl)cc2O)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: KOQSWWCKKCGJTG-OUBCPRSASA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CGS21680 from adenosine A2A receptor in rat brain striatal membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 91.7 nM (pChEMBL 7.039999961853027)
Descriptors: MW 435.83, ALogP -0.17, HBA 12, HBD 6, PSA 184.16, QED 0.23
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIKey: IVNRPSKTRKQRGY-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GAL4-fused human LXRbeta expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 427.37, ALogP 4.21, HBA 3, HBD 1, PSA 57.61, QED 0.73
Compound (SMILES): O=C(NCCN1CCCCC1)c1cc2ccccc2oc1=O
InChIKey: ACWILSOIBHXDHD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Competitive inhibition of Electrophorus electricus AChE using acetylcholine as substrate by Lineweaver-Burk plot method
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 300.36, ALogP 2.01, HBA 4, HBD 1, PSA 62.55, QED 0.88
Compound (SMILES): CCOC(=O)c1cc2ccc(OCCN3CCCCC3)cc2oc1=O
InChIKey: QTQDHWGTTQQNRE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Competitive inhibition of Electrophorus electricus AChE using acetylcholine as substrate by Lineweaver-Burk plot method
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 345.4, ALogP 2.83, HBA 6, HBD 0, PSA 68.98, QED 0.59
Compound (SMILES): CC(=O)Nc1nc(CCc2ccc(NC(=N)N)cc2)cs1
InChIKey: LMDXCMJWFMSUAI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using benzylamine as substrate after 1 hr by fluorometric assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 303.39, ALogP 2.19, HBA 4, HBD 4, PSA 103.89, QED 0.5
Compound (SMILES): COc1cccc2c1c(NS(=O)(=O)c1ccc(C)c(F)c1)nn2Cc1cccc(CNC(=O)C(C)(C)O)c1
InChIKey: ZHUACRFGHOXTJG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human recombinant CCR4 receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 540.62, ALogP 3.73, HBA 7, HBD 3, PSA 122.55, QED 0.3
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OCCCCOc1ccc(-c2nnn[nH]2)cc1
InChIKey: DNDNLFXKQSTINI-WUFINQPMSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of full length human recombinant PDE1B1 using [3H]-cAMP as substrate by scintillation proximity assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 584.72, ALogP 5.96, HBA 8, HBD 1, PSA 114.82, QED 0.17
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2c(SCC(=O)c3ccc(Cl)cc3)nc(CC(C)C)nc21
InChIKey: ZFNQZVBBVIGUGE-UHFFFAOYSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei full length PDEB1 expressed in insect SF21 cells using cAMP as substrate by scintillation proximity assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 460.99, ALogP 3.73, HBA 8, HBD 0, PSA 86.85, QED 0.29
Compound (SMILES): O=C(CCCSc1ncnc2sc(-c3ccccc3)cc12)N1CCOCC1
InChIKey: PFSSVNYHTVQLSR-UHFFFAOYSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei full length PDEB1 expressed in insect SF21 cells using cAMP as substrate by scintillation proximity assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 399.54, ALogP 4.09, HBA 6, HBD 0, PSA 55.32, QED 0.35
Compound (SMILES): O=C1c2cccc3cccc(c23)C(=O)N1CCCC(=O)N(Cc1ccco1)C1CC1
InChIKey: WZHUFVUXLFXDDP-UHFFFAOYSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei full length PDEB1 expressed in insect SF21 cells using cAMP as substrate by scintillation proximity assay
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 402.45, ALogP 4, HBA 4, HBD 0, PSA 70.83, QED 0.56
Compound (SMILES): O=C(CCc1nc2ccccc2n(CCc2ccccc2)c1=O)N1CCCCC1
InChIKey: HLHIBUVFWATTTK-UHFFFAOYSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei full length PDEB1 expressed in insect SF21 cells using cAMP as substrate by scintillation proximity assay
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 389.5, ALogP 3.58, HBA 4, HBD 0, PSA 55.2, QED 0.65
Compound (SMILES): O=C(NCc1ccc(Cn2cncn2)cc1)c1ccc2[nH]c3c(c2c1)CCCC3
InChIKey: VDTMIFSSEGBKSM-UHFFFAOYSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei full length PDEB1 expressed in insect SF21 cells using cAMP as substrate by scintillation proximity assay
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 385.47, ALogP 3.62, HBA 4, HBD 2, PSA 75.6, QED 0.55
Compound (SMILES): CN1CCN(c2ncc(-c3csc4c(=O)cc(N5CCOCC5)oc34)cn2)CC1
InChIKey: OJYGAVUXIZEZOW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K p110delta (unknown origin)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 413.5, ALogP 1.9, HBA 9, HBD 0, PSA 74.94, QED 0.64
Compound (SMILES): CCOC(=O)c1ccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)cc1
InChIKey: VRBZWFAUTHKRBB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K p110delta (unknown origin)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 385.44, ALogP 3.53, HBA 7, HBD 0, PSA 68.98, QED 0.64
Compound (SMILES): COC(=O)c1ccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)cc1
InChIKey: UREREYDEOPHVOB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K p110delta (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 371.41, ALogP 3.14, HBA 7, HBD 0, PSA 68.98, QED 0.66
Compound (SMILES): CNc1ccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)cc1
InChIKey: INVUNGLLMHOUEN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K p110delta (unknown origin)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 342.42, ALogP 3.4, HBA 6, HBD 1, PSA 54.71, QED 0.79
Compound (SMILES): O=C(Nc1ccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)cc1)c1cccnc1
InChIKey: YPXVODOUHMKFQU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K p110beta (unknown origin)
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 433.49, ALogP 4.01, HBA 7, HBD 1, PSA 84.67, QED 0.52
Compound (SMILES): O=C(O)c1ccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)cc1
InChIKey: GCNBLUDADAFSDA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha (unknown origin)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 357.39, ALogP 3.06, HBA 6, HBD 1, PSA 79.98, QED 0.78
Compound (SMILES): O=C(Nc1ccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)cc1)c1ccncc1
InChIKey: OTKBOMOGNAEETG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition Assay: Several TP Scaffold compounds were tested for inhibition activity against isoforms of PI3K (alpha, beta, gamma, and delta isoforms) and the bromodomain protein BRD4 at regions 1 (BRD4-1) and 2 (BRD4-2).
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 433.49, ALogP 4.01, HBA 7, HBD 1, PSA 84.67, QED 0.52
Compound (SMILES): S=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: SLGDMPYQLCTMDZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K p110delta (unknown origin)
Measurement: IC50 = 14940 nM (pChEMBL 4.829999923706055)
Descriptors: MW 323.42, ALogP 4.67, HBA 4, HBD 0, PSA 25.61, QED 0.64
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3cc4ccccc4[nH]3)csc12
InChIKey: RUQDLUOKIUTUIP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K p110delta (unknown origin)
Measurement: IC50 = 8936 nM (pChEMBL 5.050000190734863)
Descriptors: MW 352.42, ALogP 3.84, HBA 5, HBD 1, PSA 58.47, QED 0.6
Compound (SMILES): CS(=O)(=O)c1ccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)cc1
InChIKey: YSQXYRJIHIQPJD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K p110delta (unknown origin)
Measurement: IC50 = 13830 nM (pChEMBL 4.860000133514404)
Descriptors: MW 391.47, ALogP 2.76, HBA 7, HBD 0, PSA 76.82, QED 0.68
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3cccs3)csc12
InChIKey: VGKLUYHUDXGHTF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K p110delta (unknown origin)
Measurement: IC50 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 319.41, ALogP 3.42, HBA 6, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): Cc1ccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)cc1
InChIKey: GHLHDMOPOHOCRY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K p110delta (unknown origin)
Measurement: IC50 = 1142 nM (pChEMBL 5.940000057220459)
Descriptors: MW 327.4, ALogP 3.67, HBA 5, HBD 0, PSA 42.68, QED 0.72
Compound (SMILES): Cc1cccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)c1
InChIKey: XZIRZAZVBVOJAB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K p110delta (unknown origin)
Measurement: IC50 = 3998 nM (pChEMBL 5.400000095367432)
Descriptors: MW 327.4, ALogP 3.67, HBA 5, HBD 0, PSA 42.68, QED 0.72
Compound (SMILES): C=CCc1ccc(O)c(-c2cc(CC(O)CO)ccc2O)c1
InChIKey: ORPULAPYNPMMAQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from recombinant human CB1 receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 300.35, ALogP 2.39, HBA 4, HBD 4, PSA 80.92, QED 0.62
Compound (SMILES): CCNc1nc2c(c(C(N)=O)n1)CN(C(=O)CCc1ccccc1)CC2
InChIKey: VNYPQVUCHQJJKY-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in deoxycycline-induced Flp-In-CHO-TO cells assessed as increase in intracellular cAMP measured after 48 hrs by HTRF competitive immunoassay
Measurement: EC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 353.43, ALogP 1.52, HBA 5, HBD 2, PSA 101.21, QED 0.82
Compound (SMILES): CCNc1nc2c(c(C(N)=O)n1)CN(C(=O)CCc1ccc(C)cc1)CC2
InChIKey: TYYUCXQFCCAEAG-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in deoxycycline-induced Flp-In-CHO-TO cells assessed as increase in intracellular cAMP measured after 48 hrs by HTRF competitive immunoassay
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 367.45, ALogP 1.83, HBA 5, HBD 2, PSA 101.21, QED 0.81
Compound (SMILES): CCNc1nc2c(c(C(N)=O)n1)CN(C(=O)CCc1ccc(CC)cc1)CC2
InChIKey: IJUBXZRRJZFHSD-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in deoxycycline-induced Flp-In-CHO-TO cells assessed as increase in intracellular cAMP measured after 48 hrs by HTRF competitive immunoassay
Measurement: EC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 381.48, ALogP 2.09, HBA 5, HBD 2, PSA 101.21, QED 0.76
Compound (SMILES): CCNc1nc2c(c(C(N)=O)n1)CN(C(=O)CCc1ccc(C(C)C)cc1)CC2
InChIKey: BXJNYBTXBRHAEU-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q80T02
Assay: Agonist activity at rat TGR5 expressed in deoxycycline-induced CHO cells assessed as increase in intracellular cAMP measured after 48 hrs by HTRF competitive immunoassay
Measurement: EC50 = 3930 nM (pChEMBL 5.409999847412109)
Descriptors: MW 395.51, ALogP 2.65, HBA 5, HBD 2, PSA 101.21, QED 0.75
Compound (SMILES): CCNc1nc2c(c(C(N)=O)n1)CN(C(=O)CCc1ccc(OC)cc1)CC2
InChIKey: ROIRWMRJAZLSIC-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in deoxycycline-induced Flp-In-CHO-TO cells assessed as increase in intracellular cAMP measured after 48 hrs by HTRF competitive immunoassay
Measurement: EC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 383.45, ALogP 1.53, HBA 6, HBD 2, PSA 110.44, QED 0.75
Compound (SMILES): CCNc1nc2c(c(C(N)=O)n1)CN(C(=O)CCc1ccc(OC(F)(F)F)cc1)CC2
InChIKey: RJTJMAVCPOTSLB-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 in human PBMC cells assessed as increase in intracellular cAMP measured after 1 hr by human whole blood assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 437.42, ALogP 2.42, HBA 6, HBD 2, PSA 110.44, QED 0.69
Compound (SMILES): CCNc1nc2c(c(C(N)=O)n1)CN(C(=O)CCc1ccc(SC(F)(F)F)cc1)CC2
InChIKey: RCQZPPJSFWRFOE-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in deoxycycline-induced Flp-In-CHO-TO cells assessed as increase in intracellular cAMP measured after 48 hrs by HTRF competitive immunoassay
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 453.49, ALogP 3.14, HBA 6, HBD 2, PSA 101.21, QED 0.62
Compound (SMILES): CCNc1nc2c(c(C(N)=O)n1)CN(C(=O)CCc1ccc(CC(F)(F)F)cc1)CC2
InChIKey: YOBBMLUJYRHUBY-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in deoxycycline-induced Flp-In-CHO-TO cells assessed as increase in intracellular cAMP measured after 48 hrs by HTRF competitive immunoassay
Measurement: EC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 435.45, ALogP 2.63, HBA 5, HBD 2, PSA 101.21, QED 0.7
Compound (SMILES): CCNc1nc2c(c(C(N)=O)n1)CN(C(=O)CCc1ccc(C(C)(F)F)cc1)CC2
InChIKey: MXGSPDOBOMJLPQ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in deoxycycline-induced Flp-In-CHO-TO cells assessed as increase in intracellular cAMP measured after 48 hrs by HTRF competitive immunoassay
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 417.46, ALogP 2.64, HBA 5, HBD 2, PSA 101.21, QED 0.72
Compound (SMILES): CCNc1nc2c(c(C(N)=O)n1)CN(C(=O)CCc1ccc(C(C)(F)F)nc1)CC2
InChIKey: BUGSLBZKFVTYIA-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in deoxycycline-induced Flp-In-CHO-TO cells assessed as increase in intracellular cAMP measured after 48 hrs by HTRF competitive immunoassay
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 418.45, ALogP 2.03, HBA 6, HBD 2, PSA 114.1, QED 0.71
Compound (SMILES): CCc1nc2c(c(C(N)=O)n1)CN(C(=O)CCc1ccc(OC(F)(F)F)cc1)CC2
InChIKey: VYKWUKHQWPYYBR-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in deoxycycline-induced Flp-In-CHO-TO cells assessed as increase in intracellular cAMP measured after 48 hrs by HTRF competitive immunoassay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 422.41, ALogP 2.55, HBA 5, HBD 1, PSA 98.41, QED 0.77
Compound (SMILES): CCOc1nc2c(c(C(N)=O)n1)CN(C(=O)CCc1ccc(OC(F)(F)F)cc1)CC2
InChIKey: CXIGYWOTNSPHEH-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in deoxycycline-induced Flp-In-CHO-TO cells assessed as increase in intracellular cAMP measured after 48 hrs by HTRF competitive immunoassay
Measurement: EC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 438.41, ALogP 2.39, HBA 6, HBD 1, PSA 107.64, QED 0.71
Compound (SMILES): NC(=O)c1nc(C2CC2)nc2c1CN(C(=O)CCc1ccc(OC(F)(F)F)cc1)CC2
InChIKey: MKQSXFDTQJFJRI-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in deoxycycline-induced Flp-In-CHO-TO cells assessed as increase in intracellular cAMP measured after 48 hrs by HTRF competitive immunoassay
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 434.42, ALogP 2.87, HBA 5, HBD 1, PSA 98.41, QED 0.75
Compound (SMILES): COc1ccc(-c2ccc3ncc4c(c3n2)n(-c2ccc(C(C)(C)C#N)cc2)c(=O)n4C)cn1
InChIKey: HDUSSKFSDZVGIJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: Ki = 4.51 nM (pChEMBL 8.350000381469727)
Descriptors: MW 450.5, ALogP 4.14, HBA 8, HBD 0, PSA 98.62, QED 0.41
Compound (SMILES): COc1ccc(-c2ccc3ncc4c(c3n2)n([C@H]2CC[C@H](OCCO)CC2)c(=O)n4C)cn1
InChIKey: FSVNGKNQJXMWJY-QAQDUYKDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of mouse PI3Kalpha
Measurement: Ki < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 449.51, ALogP 2.85, HBA 9, HBD 1, PSA 104.29, QED 0.48
Compound (SMILES): COc1ccc(-c2ccc3ncc4c(c3n2)n([C@H]2CC[C@H](O)CC2)c(=O)n4C)cn1
InChIKey: RUSWLTDNJLODMQ-SHTZXODSSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 405.46, ALogP 2.83, HBA 8, HBD 1, PSA 95.06, QED 0.56
Compound (SMILES): COc1ccc(-c2ccc3ncc4c(c3n2)n(C2CCN(C)CC2)c(=O)n4C)cn1
InChIKey: JEYFVTPEIYKAEC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: Ki = 47.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 404.47, ALogP 2.62, HBA 8, HBD 0, PSA 78.07, QED 0.52
Compound (SMILES): COc1ccc(-c2ccc3ncc4c(c3n2)n(C2CCN(C(C)=O)CC2)c(=O)n4C)cn1
InChIKey: TXQHNXLSHVFBCJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 432.48, ALogP 2.54, HBA 8, HBD 0, PSA 95.14, QED 0.49
Compound (SMILES): CC(=O)N1CCC(n2c(=O)n(C)c3cnc4ccc(-c5ccc(C)nc5)nc4c32)CC1
InChIKey: NQLVCSKRIFKMMQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: Ki = 2.33 nM (pChEMBL 8.630000114440918)
Descriptors: MW 416.49, ALogP 2.84, HBA 7, HBD 0, PSA 85.91, QED 0.5
Compound (SMILES): Cc1ccc(-c2ccc3ncc4c(c3n2)n(C2CCN(C(=O)CO)CC2)c(=O)n4C)cn1
InChIKey: ARICVBDWIFNOOD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: Ki = 0.842 nM (pChEMBL 9.069999694824219)
Descriptors: MW 432.48, ALogP 1.81, HBA 8, HBD 1, PSA 106.14, QED 0.53
Compound (SMILES): Cc1ccc(-c2ccc3ncc4c(c3n2)n(C2CCN(C(=O)[C@H](C)O)CC2)c(=O)n4C)cn1
InChIKey: GACQNUHFDBEIQH-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma
Measurement: Ki = 0.111 nM (pChEMBL 9.960000038146973)
Descriptors: MW 446.51, ALogP 2.2, HBA 8, HBD 1, PSA 106.14, QED 0.52
Compound (SMILES): Cc1ccc(-c2ccc3ncc4c(c3n2)n(C2CCN(C(=O)C(C)(C)O)CC2)c(=O)n4C)cn1
InChIKey: HLUSJQCZTNOZHI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: Ki = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 460.54, ALogP 2.59, HBA 8, HBD 1, PSA 106.14, QED 0.5
Compound (SMILES): COCC(=O)N1CCC(n2c(=O)n(C)c3cnc4ccc(-c5ccc(C)nc5)nc4c32)CC1
InChIKey: NUZKZLIMRUWBCW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: Ki = 0.377 nM (pChEMBL 9.420000076293945)
Descriptors: MW 446.51, ALogP 2.46, HBA 8, HBD 0, PSA 95.14, QED 0.48
Compound (SMILES): CC(=O)N1CCC(n2c(=O)n(C)c3cnc4ccc(-c5cccc6[nH]ncc56)nc4c32)CC1
InChIKey: DTPFVQJDLZXQAV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: Ki = 1.55 nM (pChEMBL 8.8100004196167)
Descriptors: MW 441.5, ALogP 3.01, HBA 7, HBD 1, PSA 101.7, QED 0.45
Compound (SMILES): CC(=O)N1CCC(n2c(=O)n(C)c3cnc4ccc(-c5cnc6[nH]ncc6c5)nc4c32)CC1
InChIKey: FQDRPOULRUASJV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: Ki = 0.243 nM (pChEMBL 9.609999656677246)
Descriptors: MW 442.48, ALogP 2.4, HBA 8, HBD 1, PSA 114.59, QED 0.45
Compound (SMILES): C[C@H](O)C(=O)N1CCC(n2c(=O)n(C)c3cnc4ccc(-c5cccc6[nH]ncc56)nc4c32)CC1
InChIKey: YVXILUOSLZRLOG-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: Ki = 2.64 nM (pChEMBL 8.579999923706055)
Descriptors: MW 471.52, ALogP 2.37, HBA 8, HBD 2, PSA 121.93, QED 0.42
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCc1cn(CC(=O)NCCCC(CCCNC(=O)Cn2cc(CCC(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(N)=O)nn2)(NC(=O)CNC(=O)Cn2cc(CCC(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(N)=O)nn2)C(=O)NCCC(N)=O)nn1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ZBGMRTGEBJPQMV-QRKMJYCCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-DTPA-PEGO-NDP-alpha-MSH-NH2 from human MC4R expressed in HEL293 cells after 1 hr by time-resolved fluorescence assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 2737.07
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(c2cc(C)ncn2)C3)cc1
InChIKey: JFXLXTLDGUAURJ-SFHVURJKSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR (1360 to 2549)+GBL (unknown origin) using GFP-4E-BP1 as substrate after 30 mins by FRET assay
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 488.6, ALogP 3.17, HBA 8, HBD 2, PSA 108.4, QED 0.56
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(c2nccn2C)C3)cc1
InChIKey: BALVINFSPVZXGT-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR (1360 to 2549)+GBL (unknown origin) using GFP-4E-BP1 as substrate after 30 mins by FRET assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 476.59, ALogP 2.81, HBA 8, HBD 2, PSA 100.44, QED 0.58
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(C(C)C)C3)cc1
InChIKey: RWSCHRBISRWGQQ-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 438.58, ALogP 3.28, HBA 6, HBD 2, PSA 82.62, QED 0.75
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(C2COC2)C3)cc1
InChIKey: RGJOJUGRHPQXGF-INIZCTEOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 452.56, ALogP 2.27, HBA 7, HBD 2, PSA 91.85, QED 0.72
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(c2ncc(F)cn2)C3)cc1
InChIKey: DEQRJEPSLGPYFN-INIZCTEOSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR (1360 to 2549)+GBL (unknown origin) using GFP-4E-BP1 as substrate after 30 mins by FRET assay
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 492.56, ALogP 3, HBA 8, HBD 2, PSA 108.4, QED 0.56
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(c2ccnc(C)n2)C3)cc1
InChIKey: OESWUISVDCHYDK-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR (1360 to 2549)+GBL (unknown origin) using GFP-4E-BP1 as substrate after 30 mins by FRET assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 488.6, ALogP 3.17, HBA 8, HBD 2, PSA 108.4, QED 0.56
Compound (SMILES): Cc1nnc2n1-c1c(F)cc(-c3cncc(F)c3)cc1CC2
InChIKey: INKYZVZPRLGVGC-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human Cyp11B2 transfected in chinese hamster V79MZ cells using deoxycorticosterone as substrate incubated for 60 mins prior to substrate addition measured after 50 mins by HPLC analysis
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 298.3, ALogP 3.01, HBA 4, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): CCc1c(F)cncc1-c1cc2c(c(F)c1F)-n1c(C)nnc1CC2
InChIKey: VTMXNTJMZMQGOG-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human Cyp11B2 transfected in chinese hamster V79MZ cells using deoxycorticosterone as substrate incubated for 60 mins prior to substrate addition measured after 50 mins by HPLC analysis
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 344.34, ALogP 3.72, HBA 4, HBD 0, PSA 43.6, QED 0.71
Compound (SMILES): Cc1nnc2n1-c1cc(Cl)c(-c3cncc4ccccc34)cc1CC2
InChIKey: UBCIZDZFHHHVLK-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human Cyp11B2 transfected in chinese hamster V79MZ cells using deoxycorticosterone as substrate incubated for 60 mins prior to substrate addition measured after 50 mins by HPLC analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 346.82, ALogP 4.54, HBA 4, HBD 0, PSA 43.6, QED 0.51
Compound (SMILES): COc1c(C)cncc1-c1cc2c(cc1F)-n1c(C)nnc1CC2
InChIKey: WCHMUBHFHAPDQQ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human Cyp11B2 transfected in chinese hamster V79MZ cells using deoxycorticosterone as substrate incubated for 60 mins prior to substrate addition measured after 50 mins by HPLC analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 324.36, ALogP 3.19, HBA 5, HBD 0, PSA 52.83, QED 0.73
Compound (SMILES): Cc1nnc2n1-c1c(Cl)cc(-c3cnccc3C3CC3)cc1CC2
InChIKey: BMTHHLLPARVMJH-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human Cyp11B2 transfected in chinese hamster V79MZ cells using deoxycorticosterone as substrate incubated for 60 mins prior to substrate addition measured after 50 mins by HPLC analysis
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 336.83, ALogP 4.27, HBA 4, HBD 0, PSA 43.6, QED 0.7
Compound (SMILES): COC(C)(C)c1cncc(-c2ccc3c(c2)CCc2nnc(C)n2-3)c1
InChIKey: MDISRFPYOOBZRK-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human Cyp11B2 transfected in chinese hamster V79MZ cells using deoxycorticosterone as substrate incubated for 60 mins prior to substrate addition measured after 50 mins by HPLC analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 334.42, ALogP 3.62, HBA 5, HBD 0, PSA 52.83, QED 0.73
Compound (SMILES): Cc1nnc2n1-c1c(Cl)cc(-c3cnccc3C(F)(F)F)cc1CC2
InChIKey: WFTJPVNBEIWXTI-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human Cyp11B2 transfected in chinese hamster V79MZ cells using deoxycorticosterone as substrate incubated for 60 mins prior to substrate addition measured after 50 mins by HPLC analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 364.76, ALogP 4.41, HBA 4, HBD 0, PSA 43.6, QED 0.64
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3cncc4ccccc34)cc1CC2
InChIKey: YYPWOUFRYYLCCO-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human Cyp11B2 transfected in chinese hamster V79MZ cells using deoxycorticosterone as substrate incubated for 60 mins prior to substrate addition measured after 50 mins by HPLC analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 312.38, ALogP 3.89, HBA 4, HBD 0, PSA 43.6, QED 0.54
Compound (SMILES): Fc1ccc(Cn2ccnc2)cn1
InChIKey: CMAQSIBGZCKMDL-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZ cells using [1,2-3H]11-deoxycorticosterone as substrate preincubated for 60 mins prior to substrate addition measured after 25 mins by HPLC analysis
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 177.18, ALogP 1.47, HBA 3, HBD 0, PSA 30.71, QED 0.65
Compound (SMILES): NC1=N[C@@]2(c3cccc(NC(=O)c4ccc(Cl)cn4)c3)C[C@H]2CCS1
InChIKey: WQDXYYJHDFSNIX-KZULUSFZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing wild type human APP assessed as reduction in amyloid beta40 level after 18 to 20 hrs by AlphaLISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 372.88, ALogP 3.65, HBA 5, HBD 2, PSA 80.37, QED 0.86
Compound (SMILES): N#Cc1ccc(C(=O)Nc2ccc(F)c(C34CC3CCSC(N)=N4)c2)nc1
InChIKey: WTFJZOZDEFATIG-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6IE75
Assay: Inhibition of BACE2-mediated TMEM27 cleavage in rat INS-1E cells expressing doxycycline-dependent human full-length TMEM27 by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 381.44, ALogP 3.01, HBA 6, HBD 2, PSA 104.16, QED 0.85
Compound (SMILES): NC1=NC2(c3cccc(NC(=O)c4ccc(Cl)cn4)c3)CC2CCS1
InChIKey: WQDXYYJHDFSNIX-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6IE75
Assay: Inhibition of BACE2-mediated TMEM27 cleavage in rat INS-1E cells expressing doxycycline-dependent human full-length TMEM27 by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 372.88, ALogP 3.65, HBA 5, HBD 2, PSA 80.37, QED 0.86
Compound (SMILES): NC1=N[C@@]2(c3cc(NC(=O)c4ccc(Cl)cn4)ccc3F)C[C@H]2CCS1
InChIKey: COCAUCFPFHUGAA-MGNBDDOMSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6IE75
Assay: Inhibition of BACE2-mediated TMEM27 cleavage in rat INS-1E cells expressing doxycycline-dependent human full-length TMEM27 by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 390.87, ALogP 3.79, HBA 5, HBD 2, PSA 80.37, QED 0.83
Compound (SMILES): N#Cc1ccc(C(=O)Nc2ccc(F)c([C@]34C[C@H]3CCSC(N)=N4)c2)nc1
InChIKey: WTFJZOZDEFATIG-BLVKFPJESA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6IE75
Assay: Inhibition of BACE2-mediated TMEM27 cleavage in rat INS-1E cells expressing doxycycline-dependent human full-length TMEM27 by ELISA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 381.44, ALogP 3.01, HBA 6, HBD 2, PSA 104.16, QED 0.85
Compound (SMILES): NC1=NC2(c3cc(NC(=O)c4ccc(Cl)cn4)ccc3F)CC2CCS1
InChIKey: COCAUCFPFHUGAA-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6IE75
Assay: Inhibition of BACE2-mediated TMEM27 cleavage in rat INS-1E cells expressing doxycycline-dependent human full-length TMEM27 by ELISA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 390.87, ALogP 3.79, HBA 5, HBD 2, PSA 80.37, QED 0.83
Compound (SMILES): COCCOCCOCCOc1cc2c(cc1OC)CCN(CCc1ccc(-c3ccc(C(=O)OC)c(NC(=O)c4ccc5ccccc5n4)c3)cc1)C2
InChIKey: JFTHETYASCLEPQ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human MCF7/Topo cells after 2 hrs by Hoechst 33342 microplate assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 733.86, ALogP 6.61, HBA 10, HBD 1, PSA 117.68, QED 0.08
Compound (SMILES): COCCOCCOCCOc1cc2c(cc1OCCOCCOCCOC)CN(CCc1ccc(-c3ccc(C(=O)OC)c(NC(=O)c4ccc5ccccc5n4)c3)cc1)CC2
InChIKey: KBOPYIFJKAZTPU-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human MCF7/Topo cells after 2 hrs by Hoechst 33342 microplate assay
Measurement: IC50 = 544 nM (pChEMBL 6.260000228881836)
Descriptors: MW 866.02, ALogP 6.66, HBA 13, HBD 1, PSA 145.37, QED 0.04
Compound (SMILES): COC(=O)c1ccc(-c2ccc(CN3CCc4cc(OC)c(OC)cc4C3)cc2)cc1NC(=O)c1ccc2ncccc2c1
InChIKey: OASBKDULVGLJEP-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human MCF7/Topo cells after 2 hrs by Hoechst 33342 microplate assay
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 587.68, ALogP 6.52, HBA 7, HBD 1, PSA 89.99, QED 0.21
Compound (SMILES): COCCOCCOCCOc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc(C(=O)OC)c(NC(=O)c4ccc5ncccc5c4)c3)cc1)CC2
InChIKey: AJXVQXUPENYTDG-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human MCF7/Topo cells after 2 hrs by Hoechst 33342 microplate assay
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 719.84, ALogP 6.57, HBA 10, HBD 1, PSA 117.68, QED 0.08
Compound (SMILES): COCCOCCOCCOc1cc2c(cc1OC)CCN(Cc1ccc(-c3ccc(C(=O)OC)c(NC(=O)c4ccc5ccccc5n4)c3)cc1)C2
InChIKey: CQOXFZXXVWFHCB-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human MCF7/Topo cells after 2 hrs by Hoechst 33342 microplate assay
Measurement: IC50 = 591 nM (pChEMBL 6.230000019073486)
Descriptors: MW 719.83, ALogP 6.57, HBA 10, HBD 1, PSA 117.68, QED 0.08
Compound (SMILES): COC(=O)c1ccc(-c2ccc(CN3CCc4ccccc4C3)cc2)cc1NC(=O)c1ccc2ncccc2c1
InChIKey: AKAMCNVSSDZPIJ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human MCF7/Topo cells after 2 hrs by Hoechst 33342 microplate assay
Measurement: IC50 = 641 nM (pChEMBL 6.190000057220459)
Descriptors: MW 527.62, ALogP 6.5, HBA 5, HBD 1, PSA 71.53, QED 0.26
Compound (SMILES): Cc1cn([C@H]2CCCN(S(=O)(=O)c3ccc(O)c(Oc4cccc(Cl)c4)c3)C2)c(=O)[nH]c1=O
InChIKey: IDMZBDJWQBWWLK-INIZCTEOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 491.95, ALogP 3.02, HBA 7, HBD 2, PSA 121.7, QED 0.57
Compound (SMILES): CC(C)c1ccccc1NC(=O)Nc1ccc(NS(N)(=O)=O)cc1
InChIKey: YOVWWVGGVAEQKY-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida glabrata CBS 138
UniProt: Q6FTL6
Assay: Inhibition of recombinant full length Candida glabrata NCE103 expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 33.8 nM (pChEMBL 7.46999979019165)
Descriptors: MW 348.43, ALogP 3.07, HBA 3, HBD 4, PSA 113.32, QED 0.67
Compound (SMILES): NS(=O)(=O)Nc1ccc(NC(=O)NCc2ccco2)cc1
InChIKey: FCCKSKICSSQMGH-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida glabrata CBS 138
UniProt: Q6FTL6
Assay: Inhibition of recombinant full length Candida glabrata NCE103 expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 310.33, ALogP 1.22, HBA 4, HBD 4, PSA 126.46, QED 0.66
Compound (SMILES): NS(=O)(=O)Nc1ccc(NC(=O)NC2CCCCC2)cc1
InChIKey: WRANOMIXFVCXLB-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida glabrata CBS 138
UniProt: Q6FTL6
Assay: Inhibition of recombinant full length Candida glabrata NCE103 expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 80.1 nM (pChEMBL 7.099999904632568)
Descriptors: MW 312.4, ALogP 1.76, HBA 3, HBD 4, PSA 113.32, QED 0.68
Compound (SMILES): NS(=O)(=O)Nc1ccc(NC(=O)NCc2ccccc2)cc1
InChIKey: OFGWUWVOYCDDMQ-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida glabrata CBS 138
UniProt: Q6FTL6
Assay: Inhibition of recombinant full length Candida glabrata NCE103 expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 320.37, ALogP 1.62, HBA 3, HBD 4, PSA 113.32, QED 0.67
Compound (SMILES): CCCCOc1ccc(NC(=O)Nc2ccc(NS(N)(=O)=O)cc2)cc1
InChIKey: BUWQWBZGHDKVMU-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida glabrata CBS 138
UniProt: Q6FTL6
Assay: Inhibition of recombinant full length Candida glabrata NCE103 expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 378.45, ALogP 3.12, HBA 4, HBD 4, PSA 122.55, QED 0.53
Compound (SMILES): NS(=O)(=O)Nc1ccc(NC(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIKey: FKHJQNPTIBCNKB-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida glabrata CBS 138
UniProt: Q6FTL6
Assay: Inhibition of recombinant full length Candida glabrata NCE103 expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 351.34, ALogP 1.85, HBA 5, HBD 4, PSA 156.46, QED 0.48
Compound (SMILES): NS(=O)(=O)Nc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: WGCRUKXEVVQONI-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida glabrata CBS 138
UniProt: Q6FTL6
Assay: Inhibition of recombinant full length Candida glabrata NCE103 expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 340.79, ALogP 2.6, HBA 3, HBD 4, PSA 113.32, QED 0.69
Compound (SMILES): NS(=O)(=O)Nc1ccc(NC(=O)NCCc2ccccc2)cc1
InChIKey: OYTPFDVBHFDGRO-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida glabrata CBS 138
UniProt: Q6FTL6
Assay: Inhibition of recombinant full length Candida glabrata NCE103 expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 334.4, ALogP 1.67, HBA 3, HBD 4, PSA 113.32, QED 0.64
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2ccc(NS(N)(=O)=O)cc2)c1
InChIKey: HYJDBNCSABGIPG-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida glabrata CBS 138
UniProt: Q6FTL6
Assay: Inhibition of recombinant full length Candida glabrata NCE103 expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 334.4, ALogP 2.56, HBA 3, HBD 4, PSA 113.32, QED 0.69
Compound (SMILES): NS(=O)(=O)Nc1ccc(NC(=O)Nc2ccccc2-c2ccccc2)cc1
InChIKey: TVLLMAWPUQUHII-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida glabrata CBS 138
UniProt: Q6FTL6
Assay: Inhibition of recombinant full length Candida glabrata NCE103 expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 382.45, ALogP 3.61, HBA 3, HBD 4, PSA 113.32, QED 0.54
Compound (SMILES): O=C(O)c1cc(NS(=O)(=O)c2ccc(Cl)cc2Cl)ccc1Oc1cncc(Cl)c1
InChIKey: XFGZTBICNOYBMD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]-rosiglitazone from GST-tagged PPARgammaLBD (unknown origin) after 1 hr by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.72, ALogP 5.33, HBA 5, HBD 2, PSA 105.59, QED 0.5