lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1cnc(C(=O)O)cn1)C[C@H]2c1ccc(C#N)cc1
InChIKey: RCBRCDOPLKJOOW-UQBPGWFLSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1-mediated adhesion of human T cells to ICAM1-expressing HUVEC by fluorescence assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 537.36, ALogP 3.79, HBA 7, HBD 1, PSA 130.73, QED 0.5
Compound (SMILES): CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1ccc(C(=O)O)nn1)C[C@H]2c1ccc(C#N)cc1
InChIKey: FUVZQLIZJXPMIS-UQBPGWFLSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1-mediated adhesion of human T cells to ICAM1-expressing HUVEC by fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 537.36, ALogP 3.79, HBA 7, HBD 1, PSA 130.73, QED 0.5
Compound (SMILES): COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]24CCC(=O)O4)[C@H]13
InChIKey: JUKPWJGBANNWMW-VWBFHTRKSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor LBD expressed in human HUH7 cells coexpressing GAL4 by luciferase reporter gene assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 414.5, ALogP 3.12, HBA 6, HBD 0, PSA 82.2, QED 0.48
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)C)C1c1cccc([N+](=O)[O-])c1
InChIKey: YXPRKGBMFPQBDH-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-fused mineralocorticoid receptor expressed in human HuH7 cells assessed as inhibition of aldosterone-induced receptor activation by luciferase reporter gene assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 388.42, ALogP 3.34, HBA 7, HBD 1, PSA 107.77, QED 0.48
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)C)[C@@H]1c1cccc([N+](=O)[O-])c1
InChIKey: YXPRKGBMFPQBDH-QGZVFWFLSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-fused mineralocorticoid receptor expressed in human HuH7 cells assessed as inhibition of aldosterone-induced receptor activation by luciferase reporter gene assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 388.42, ALogP 3.34, HBA 7, HBD 1, PSA 107.77, QED 0.48
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)C)[C@H]1c1cccc([N+](=O)[O-])c1
InChIKey: YXPRKGBMFPQBDH-KRWDZBQOSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-fused mineralocorticoid receptor expressed in human HuH7 cells assessed as inhibition of aldosterone-induced receptor activation by luciferase reporter gene assay
Measurement: IC50 = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 388.42, ALogP 3.34, HBA 7, HBD 1, PSA 107.77, QED 0.48
Compound (SMILES): CC1=C(C#N)C(c2ccc(F)cc2Cl)C(C(=O)OC(C)(C)C)=C(C)N1
InChIKey: MPFVEJCVRPLSQN-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-fused mineralocorticoid receptor expressed in human HuH7 cells assessed as inhibition of aldosterone-induced receptor activation by luciferase reporter gene assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 362.83, ALogP 4.58, HBA 4, HBD 1, PSA 62.12, QED 0.78
Compound (SMILES): C[C@H]1C[C@@]2(O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@H](O)CC[C@]6(C)[C@H]5[C@@H](O)C[C@]4(C)[C@H]3[C@@]2(C)O)OC1(C)C
InChIKey: HPHXKNOXVBFETI-SHCCRYCOSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Mus musculus
UniProt: P60843
Assay: Inhibition of eIF4A-mediated cap-dependent protein synthesis in FF-HCV-Ren mRNA transfected Swiss mouse Krebs2 cell extract by [35S]methionine metabolic labeling study
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 462.67, ALogP 4.27, HBA 5, HBD 3, PSA 79.15, QED 0.5
Compound (SMILES): CO/N=C1/C=C(C#Cc2cccnc2)CCC1
InChIKey: ZOWMEXGIFNSYJO-JQIJEIRASA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]M-MPEP from mGluR5 in Sprague-Dawley rat brain P2 membrane after 45 mins by beta counting
Measurement: Ki = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 226.28, ALogP 2.55, HBA 3, HBD 0, PSA 34.48, QED 0.54
Compound (SMILES): CO/N=C1/C=C(C#Cc2ccncc2)CCC1
InChIKey: XULJGCFSMMZHOV-JQIJEIRASA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]M-MPEP from mGluR5 in Sprague-Dawley rat brain P2 membrane after 45 mins by beta counting
Measurement: Ki = 54.8 nM (pChEMBL 7.260000228881836)
Descriptors: MW 226.28, ALogP 2.55, HBA 3, HBD 0, PSA 34.48, QED 0.54
Compound (SMILES): CO/N=C1/C=C(C#Cc2ccccn2)CCC1
InChIKey: VOZQUPARIPFLGF-JQIJEIRASA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]M-MPEP from mGluR5 in Sprague-Dawley rat brain P2 membrane after 45 mins by beta counting
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 226.28, ALogP 2.55, HBA 3, HBD 0, PSA 34.48, QED 0.54
Compound (SMILES): Cc1cccc(C#CC2=C/C(=N/Oc3cccc(F)n3)CCC2)n1
InChIKey: QUHUIFDGIDRLEL-HAVVHWLPSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]M-MPEP from mGluR5 in Sprague-Dawley rat brain P2 membrane after 45 mins by beta counting
Measurement: Ki = 46.8 nM (pChEMBL 7.329999923706055)
Descriptors: MW 321.36, ALogP 3.82, HBA 4, HBD 0, PSA 47.37, QED 0.48
Compound (SMILES): O=C1c2ccc(Oc3ccccc3)cc2OC(SCc2cccnc2)C1c1ccccc1
InChIKey: NPRHWIYPJGTPNE-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 439.54, ALogP 6.49, HBA 5, HBD 0, PSA 48.42, QED 0.34
Compound (SMILES): COc1ccc(C2=C(c3ccc(OC)c(OC)c3)C(=O)OC2)cc1OC
InChIKey: FGMQIGBHXSBGMS-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 356.37, ALogP 3.19, HBA 6, HBD 0, PSA 63.22, QED 0.74
Compound (SMILES): Oc1cccc(-c2ccc(-c3ccc(Cl)s3)cc2)c1
InChIKey: ABAQWDXYFZGNGR-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Displacement of [3H]estrone from human placental 17beta-HSD1
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 286.78, ALogP 5.44, HBA 2, HBD 1, PSA 20.23, QED 0.66
Compound (SMILES): Oc1cccc(-c2cccc(-c3ccc(Cl)s3)c2)c1
InChIKey: IBTNRYGKAUWUJS-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Displacement of [3H]estrone from human placental 17beta-HSD1
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 286.78, ALogP 5.44, HBA 2, HBD 1, PSA 20.23, QED 0.66
Compound (SMILES): Oc1cccc(-c2cccc(-c3cc4ccccc4s3)c2)c1
InChIKey: BQKUVAJYBNSSNI-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Displacement of [3H]estrone from human placental 17beta-HSD1
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 302.4, ALogP 5.94, HBA 2, HBD 1, PSA 20.23, QED 0.49
Compound (SMILES): CC(C)n1c(-c2cccc(/C=C/C(=O)NO)c2)nc2ccccc21
InChIKey: FOCVUFCPRMCIPI-ZHACJKMWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 321.38, ALogP 3.8, HBA 4, HBD 2, PSA 67.15, QED 0.44
Compound (SMILES): O=C(/C=C/c1cccc(-c2nc3ccccc3n2C2CCCCC2)c1)NO
InChIKey: KUDXCKFFHRREGG-BUHFOSPRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 361.45, ALogP 4.73, HBA 4, HBD 2, PSA 67.15, QED 0.4
Compound (SMILES): CN(C)CCn1c(-c2cccc(/C=C/C(=O)NO)c2)nc2ccccc21
InChIKey: GARMORBGKSOTCY-ZHACJKMWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 350.42, ALogP 2.78, HBA 5, HBD 2, PSA 70.39, QED 0.41
Compound (SMILES): CCN(CC)CCn1c(-c2cccc(/C=C/C(=O)NO)c2)nc2ccccc21
InChIKey: LXWYRQJNEXQFOY-OUKQBFOZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 378.48, ALogP 3.56, HBA 5, HBD 2, PSA 70.39, QED 0.36
Compound (SMILES): CC(C)N(CCn1c(-c2cccc(/C=C/C(=O)NO)c2)nc2ccccc21)C(C)C
InChIKey: ZFXDDPBJDDKNMX-OUKQBFOZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 406.53, ALogP 4.34, HBA 5, HBD 2, PSA 70.39, QED 0.33
Compound (SMILES): O=C(NCC1(O)CCCCCC1)c1cc(-c2ccc(Cl)cn2)ccc1Cl
InChIKey: VMSHSVUVIPSEEU-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7R expressed in HEK293 cells assessed as inhibition of ATP-induced YO-PRO-1 uptake
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 393.31, ALogP 4.87, HBA 3, HBD 2, PSA 62.22, QED 0.73
Compound (SMILES): Cc1ccc(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)nn1
InChIKey: RVHUTADMAUFBCK-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7R expressed in HEK293 cells assessed as inhibition of ATP-induced YO-PRO-1 uptake
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 373.88, ALogP 3.92, HBA 4, HBD 2, PSA 75.11, QED 0.8
Compound (SMILES): Cc1cnc(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)cn1
InChIKey: ZULJZBWKPRSCTD-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7R expressed in HEK293 cells assessed as inhibition of ATP-induced YO-PRO-1 uptake
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 373.88, ALogP 3.92, HBA 4, HBD 2, PSA 75.11, QED 0.8
Compound (SMILES): Cc1cnc(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)nc1
InChIKey: DKUSBKIKXOGBSX-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7R expressed in HEK293 cells assessed as inhibition of ATP-induced YO-PRO-1 uptake
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 373.88, ALogP 3.92, HBA 4, HBD 2, PSA 75.11, QED 0.8
Compound (SMILES): O=C(NCC1(O)CCCCCC1)c1cc(-c2ncc(F)cn2)ccc1Cl
InChIKey: RBHAYLPXUXVSCQ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7R expressed in HEK293 cells assessed as inhibition of ATP-induced YO-PRO-1 uptake
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 377.85, ALogP 3.75, HBA 4, HBD 2, PSA 75.11, QED 0.8
Compound (SMILES): CN1CCC(n2nc(C(N)=O)c3c2-c2nc(Nc4ccccc4)ncc2CC3)CC1
InChIKey: ZDEIBVDDZHUQLD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of GST-tagged PLK1 expressed in H5 insect cells assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.49, ALogP 2.55, HBA 7, HBD 2, PSA 101.96, QED 0.69
Compound (SMILES): NC(=O)c1nn(CCN2CCCCC2)c2c1CCc1cnc(Nc3ccccc3)nc1-2
InChIKey: ABDGGOBNHQMXIJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 2848 nM (pChEMBL 5.539999961853027)
Descriptors: MW 417.52, ALogP 2.77, HBA 7, HBD 2, PSA 101.96, QED 0.64
Compound (SMILES): CCOC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccccc3)nc1-2
InChIKey: XCLOVJZYWDYYRT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of GST-tagged PLK1 expressed in H5 insect cells assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.39, ALogP 2.9, HBA 7, HBD 1, PSA 81.93, QED 0.73
Compound (SMILES): Cn1nc(C(=O)O)c2c1-c1nc(Nc3ccccc3)ncc1CC2
InChIKey: ZOBRPBVIEUWYJR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 321.34, ALogP 2.42, HBA 6, HBD 2, PSA 92.93, QED 0.77
Compound (SMILES): Cc1cc(N2CCN(C(=O)CCCF)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: KKACLEOGRMSWFM-XMMPIXPASA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 567.07, ALogP 4.42, HBA 6, HBD 4, PSA 117.35, QED 0.24
Compound (SMILES): Cc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: WDPFLACZLYWILA-XMMPIXPASA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 579.1, ALogP 5.08, HBA 7, HBD 4, PSA 126.58, QED 0.25
Compound (SMILES): COC(=O)N1CCN(c2cc(C)c3nc(-c4c(NC[C@@H](O)c5cccc(Cl)c5)cc[nH]c4=O)[nH]c3c2)CC1
InChIKey: QDKVMCOVHGDSAE-JOCHJYFZSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 537.02, ALogP 3.91, HBA 7, HBD 4, PSA 126.58, QED 0.29
Compound (SMILES): CCOC(=O)N1CCN(c2cc(C)c3nc(-c4c(NC[C@@H](O)c5cccc(Cl)c5)cc[nH]c4=O)[nH]c3c2)CC1
InChIKey: LUCVGGOCKASWHT-HSZRJFAPSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 551.05, ALogP 4.3, HBA 7, HBD 4, PSA 126.58, QED 0.27
Compound (SMILES): CCc1nn(CCOCC(F)(F)F)c2c(Nc3cc(C)ccn3)nc(N3CCNCC3)nc12
InChIKey: FGSINUUPXUCXID-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 3.28 nM (pChEMBL 8.479999542236328)
Descriptors: MW 464.5, ALogP 2.82, HBA 9, HBD 2, PSA 93.02, QED 0.49
Compound (SMILES): CCc1nn(CCOCC(F)(F)F)c2c(Nc3ccc(F)cc3)nc(N3CCNCC3)nc12
InChIKey: YBBACVAVZQMBOM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 467.47, ALogP 3.26, HBA 8, HBD 2, PSA 80.13, QED 0.39
Compound (SMILES): CCc1nn(CCOCC(F)(F)F)c2c(Nc3ccncn3)nc(N3CCNCC3)nc12
InChIKey: SRUFLVFKYQIENG-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 451.46, ALogP 1.91, HBA 10, HBD 2, PSA 105.91, QED 0.5
Compound (SMILES): Cc1nn(CCOCC(F)(F)F)c2c(Nc3ccncn3)nc(N3CCCNCC3)nc12
InChIKey: JWQSKUQODCDYQU-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 9.79 nM (pChEMBL 8.010000228881836)
Descriptors: MW 451.46, ALogP 2.05, HBA 10, HBD 2, PSA 105.91, QED 0.52
Compound (SMILES): CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1cc(C(=O)O)ccn1)C[C@H]2c1ccc(C#N)cc1
InChIKey: AVVRVUNGRRWPNF-HFZDXXHNSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1-mediated adhesion of human T cells to ICAM1-expressing HUVEC by fluorescence assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 536.38, ALogP 4.4, HBA 6, HBD 1, PSA 117.84, QED 0.49
Compound (SMILES): CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1ccnc(C(=O)O)c1)C[C@H]2c1ccc(C#N)cc1
InChIKey: LWDQQCGEJJMUKY-HFZDXXHNSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1-mediated human T cell proliferation assessed as [3H]thymidine uptake after 4 days by mixed lymphocyte reaction assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 536.38, ALogP 4.4, HBA 6, HBD 1, PSA 117.84, QED 0.49
Compound (SMILES): CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1nccc(C(=O)O)n1)C[C@H]2c1ccc(C#N)cc1
InChIKey: CZJWRDKZXNPXHF-UQBPGWFLSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1-mediated adhesion of human T cells to ICAM1-expressing HUVEC by fluorescence assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 537.36, ALogP 3.79, HBA 7, HBD 1, PSA 130.73, QED 0.5
Compound (SMILES): CC1=C(C#N)[C@H](c2ccc(F)cc2Cl)C(C(=O)OC(C)(C)C)=C(C)N1
InChIKey: MPFVEJCVRPLSQN-KRWDZBQOSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-fused mineralocorticoid receptor expressed in human HuH7 cells assessed as inhibition of aldosterone-induced receptor activation by luciferase reporter gene assay
Measurement: IC50 = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 362.83, ALogP 4.58, HBA 4, HBD 1, PSA 62.12, QED 0.78
Compound (SMILES): CC1=C(C#N)[C@@H](c2ccc(F)cc2Cl)C(C(=O)OC(C)(C)C)=C(C)N1
InChIKey: MPFVEJCVRPLSQN-QGZVFWFLSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-fused mineralocorticoid receptor expressed in human HuH7 cells assessed as inhibition of aldosterone-induced receptor activation by luciferase reporter gene assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 362.83, ALogP 4.58, HBA 4, HBD 1, PSA 62.12, QED 0.78
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C#N)[C@@H]1c1ccnc2ccccc12
InChIKey: XFXGACUSYCDBHL-SFHVURJKSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-fused mineralocorticoid receptor expressed in human HuH7 cells assessed as inhibition of aldosterone-induced receptor activation by luciferase reporter gene assay
Measurement: IC50 = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 319.36, ALogP 3.17, HBA 5, HBD 1, PSA 75.01, QED 0.86
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C#N)[C@H]1c1ccnc2ccccc12
InChIKey: XFXGACUSYCDBHL-GOSISDBHSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-fused mineralocorticoid receptor expressed in human HuH7 cells assessed as inhibition of aldosterone-induced receptor activation by luciferase reporter gene assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 319.36, ALogP 3.17, HBA 5, HBD 1, PSA 75.01, QED 0.86
Compound (SMILES): CCCC1=C(C(=O)OCC)C(c2ccnc3ccccc23)C(C#N)=C(C)N1
InChIKey: LIHLXWYJHXJFEM-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-fused mineralocorticoid receptor expressed in human HuH7 cells assessed as inhibition of aldosterone-induced receptor activation by luciferase reporter gene assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 361.45, ALogP 4.34, HBA 5, HBD 1, PSA 75.01, QED 0.8
Compound (SMILES): Fc1cccc(O/N=C2/C=C(C#Cc3ccccn3)CCC2)n1
InChIKey: MVQLXHSMBRBVJT-CJLVFECKSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]M-MPEP from mGluR5 in Sprague-Dawley rat brain P2 membrane after 45 mins by beta counting
Measurement: Ki = 9.15 nM (pChEMBL 8.039999961853027)
Descriptors: MW 307.33, ALogP 3.51, HBA 4, HBD 0, PSA 47.37, QED 0.48
Compound (SMILES): Fc1cccnc1O/N=C1/C=C(C#Cc2ccccn2)CCC1
InChIKey: MHFWYMGFDLLMGY-CJLVFECKSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]M-MPEP from mGluR5 in Sprague-Dawley rat brain P2 membrane after 45 mins by beta counting
Measurement: Ki = 4.01 nM (pChEMBL 8.399999618530273)
Descriptors: MW 307.33, ALogP 3.51, HBA 4, HBD 0, PSA 47.37, QED 0.63
Compound (SMILES): Fc1cccc(O/N=C2\C=C(C#Cc3ccccn3)CCC2)n1
InChIKey: MVQLXHSMBRBVJT-JWGURIENSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]M-MPEP from mGluR5 in Sprague-Dawley rat brain P2 membrane after 45 mins by beta counting
Measurement: Ki = 44.04 nM (pChEMBL 7.360000133514404)
Descriptors: MW 307.33, ALogP 3.51, HBA 4, HBD 0, PSA 47.37, QED 0.48
Compound (SMILES): N#Cc1ccc(O/N=C2\C=C(C#Cc3ccccn3)CCC2)cc1F
InChIKey: LJRJQJYXJJSYID-MOHJPFBDSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]M-MPEP from mGluR5 in Sprague-Dawley rat brain P2 membrane after 45 mins by beta counting
Measurement: Ki = 49.8 nM (pChEMBL 7.300000190734863)
Descriptors: MW 331.35, ALogP 3.99, HBA 4, HBD 0, PSA 58.27, QED 0.62
Compound (SMILES): N#Cc1ccc(F)cc1O/N=C1/C=C(C#Cc2ccccn2)CCC1
InChIKey: LVUPOZOBRTWBQM-LYBHJNIJSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]M-MPEP from mGluR5 in Sprague-Dawley rat brain P2 membrane after 45 mins by beta counting
Measurement: Ki = 73.38 nM (pChEMBL 7.130000114440918)
Descriptors: MW 331.35, ALogP 3.99, HBA 4, HBD 0, PSA 58.27, QED 0.62
Compound (SMILES): N#Cc1ccc(O/N=C2/C=C(C#Cc3ccccn3)CCC2)cc1F
InChIKey: LJRJQJYXJJSYID-HKOYGPOVSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]M-MPEP from mGluR5 in Sprague-Dawley rat brain P2 membrane after 45 mins by beta counting
Measurement: Ki = 56.1 nM (pChEMBL 7.25)
Descriptors: MW 331.35, ALogP 3.99, HBA 4, HBD 0, PSA 58.27, QED 0.62
Compound (SMILES): CC1=CC[C@@H]2[C@H]1[C@H]1OC(=O)[C@@H](C)[C@@H]1CC[C@]2(C)O
InChIKey: CWACFPQPFUIHTR-WBSYEDSCSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 250.34, ALogP 2.29, HBA 3, HBD 1, PSA 46.53, QED 0.53
Compound (SMILES): COc1ccc2c(c1)C(N)=C(CC1=CCNC=C1)C2=O
InChIKey: FUPJASKVSALSLR-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase cytochrome P450 19A1 activity
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 268.32, ALogP 1.99, HBA 4, HBD 2, PSA 64.35, QED 0.88
Compound (SMILES): Oc1cccc(-c2ccnc(-c3ccc(Cl)s3)c2)c1
InChIKey: IJRUJPYMZCIXQJ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Displacement of [3H]estrone from human placental 17beta-HSD1
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 287.77, ALogP 4.84, HBA 3, HBD 1, PSA 33.12, QED 0.73
Compound (SMILES): Oc1cccc(-c2cccc(-c3ccc(Cl)s3)n2)c1
InChIKey: IYXPXDBFKHBESO-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Displacement of [3H]estrone from human placental 17beta-HSD1
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 287.77, ALogP 4.84, HBA 3, HBD 1, PSA 33.12, QED 0.73
Compound (SMILES): Oc1cccc(-c2cc(-c3ccc(Cl)s3)ccn2)c1
InChIKey: MOVQEDAJQOEYIC-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Displacement of [3H]estrone from human placental 17beta-HSD1
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 287.77, ALogP 4.84, HBA 3, HBD 1, PSA 33.12, QED 0.73
Compound (SMILES): O=C(/C=C/c1cccc(-c2nc3ccccc3n2CCN2CCOCC2)c1)NO
InChIKey: PRFVRQDWLLQIJO-CMDGGOBGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 392.46, ALogP 2.55, HBA 6, HBD 2, PSA 79.62, QED 0.38
Compound (SMILES): O=C(/C=C/c1cccc(-c2nc3ccccc3n2CC2CCNCC2)c1)NO
InChIKey: WVJQVRLYQJPEEL-CMDGGOBGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 376.46, ALogP 3.22, HBA 5, HBD 3, PSA 79.18, QED 0.36
Compound (SMILES): O=C(/C=C/c1cccc(-c2nc3ccccc3n2CCN2CCCCC2)c1)NO
InChIKey: DWNRYQMKYULULJ-VAWYXSNFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 390.49, ALogP 3.71, HBA 5, HBD 2, PSA 70.39, QED 0.38
Compound (SMILES): O=C(/C=C/c1cccc(-c2nc3ccccc3n2CCN2CCCC2)c1)NO
InChIKey: XYWOQDSCIWZFQS-ZHACJKMWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 376.46, ALogP 3.32, HBA 5, HBD 2, PSA 70.39, QED 0.39
Compound (SMILES): O=C(/C=C/c1cccc(-c2nc3ccccc3n2-c2ccccc2)c1)NO
InChIKey: OXPDHROAVUORPJ-BUHFOSPRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 355.4, ALogP 4.21, HBA 4, HBD 2, PSA 67.15, QED 0.33
Compound (SMILES): Cc1ccc(C(=O)N[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1
InChIKey: IJASTHUWZRMNOD-HYVNUMGLSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRMP8 receptor expressed in HEK293 cells assessed as icilin-induced calcium elevation
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 273.42, ALogP 4.19, HBA 1, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(Cl)c2)C(=S)N1CCCS(N)(=O)=O
InChIKey: DSIHXMZSDDJEHM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from human AR expressed in CHO-K1 cells after 2 hrs by scintillation counting
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 400.91, ALogP 1.6, HBA 5, HBD 1, PSA 107.5, QED 0.75
Compound (SMILES): Cc1c(N2C(=O)C(C)(C)N(CCCS(N)(=O)=O)C2=S)ccc(C#N)c1C(F)(F)F
InChIKey: LZPRUZAMSHSECE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from human AR expressed in CHO-K1 cells after 2 hrs by scintillation counting
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 448.49, ALogP 2.28, HBA 5, HBD 1, PSA 107.5, QED 0.69
Compound (SMILES): Cc1cc(C#N)c(C(F)(F)F)cc1N1C(=O)C(C)(C)N(CCCS(N)(=O)=O)C1=S
InChIKey: PDYDQIVWTLVZMD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from human AR expressed in CHO-K1 cells after 2 hrs by scintillation counting
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 448.49, ALogP 2.28, HBA 5, HBD 1, PSA 107.5, QED 0.69
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1[nH]c(=O)[nH]c(=O)c1F)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(-c2noc(=O)[nH]2)c1
InChIKey: NXCQPFBHQDPWNN-JYIQTIOUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 808.83, ALogP -1, HBA 12, HBD 10, PSA 316.36, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1cc(O)ccc1O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(-c2noc(=O)[nH]2)c1
InChIKey: GJFZGRKVQLFFMP-JONZOVCNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 788.86, ALogP 0.9, HBA 12, HBD 10, PSA 291.1, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1[nH]c(=O)[nH]c(=O)c1F)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(-c2noc(=S)[nH]2)c1
InChIKey: SLYMHKOICKJMFY-JYIQTIOUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 824.89, ALogP 0.37, HBA 12, HBD 10, PSA 299.29, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1cc(O)ccc1O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(-c2noc(=S)[nH]2)c1
InChIKey: CZVXRMPJUHIDKH-JONZOVCNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 804.93, ALogP 2.27, HBA 12, HBD 10, PSA 274.03, QED 0.05
Compound (SMILES): CC(=O)N1C[C@@H](Oc2ccccn2)C[C@@H]1C(=O)N1CCCN(C2CCC2)CC1
InChIKey: AIJVNDQEJSKHQU-RBUKOAKNSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 386.5, ALogP 1.54, HBA 5, HBD 0, PSA 65.98, QED 0.79
Compound (SMILES): CC(=O)N1C[C@@H](Oc2cccnc2)C[C@@H]1C(=O)N1CCCN(C2CCC2)CC1
InChIKey: ZMZUDRRLKCYWGZ-VQTJNVASSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 386.5, ALogP 1.54, HBA 5, HBD 0, PSA 65.98, QED 0.79
Compound (SMILES): O=C(N1CCCN(C2CCC2)CC1)[C@@]1(Cc2ccc(F)cc2)CCCN1
InChIKey: GVQUNEGAEVHICF-NRFANRHFSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 359.49, ALogP 2.58, HBA 3, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): O=C(N1CCCN(C2CCC2)CC1)[C@@]1(Cc2cccc(F)c2)CCCN1
InChIKey: SSJOVOMSMARZBB-NRFANRHFSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 359.49, ALogP 2.58, HBA 3, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): O=C(N1CCCN(C2CCC2)CC1)[C@@]1(Cc2ccc(C(F)(F)F)cc2)CCCN1
InChIKey: HIEVVCWSYIFIGY-NRFANRHFSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 409.5, ALogP 3.46, HBA 3, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): O=C(CN1CCCN(Cc2nc3ccccc3[nH]2)CC1)Nc1ccc(C(F)(F)F)cc1
InChIKey: RYPKEUHHCZTDNT-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type calcium channel alpha1G expressed in human HEK293 cells assessed as inhibition of peak currents by whole-cell patch-clamp method
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 431.46, ALogP 3.73, HBA 4, HBD 2, PSA 64.26, QED 0.65
Compound (SMILES): CCc1cccc(CC)c1NCC(=O)N1CCCN(Cc2nc3ccccc3[nH]2)CC1
InChIKey: QTFUOFFNOYRSMR-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type calcium channel alpha1G expressed in human HEK293 cells assessed as inhibition of peak currents by whole-cell patch-clamp method
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 419.57, ALogP 3.83, HBA 4, HBD 2, PSA 64.26, QED 0.61
Compound (SMILES): CCCC1=C(C(=O)OCC)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCC)=C(C)N1
InChIKey: DLCJSLAKWSVTCY-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit Cav1.2 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 402.45, ALogP 3.74, HBA 7, HBD 1, PSA 107.77, QED 0.4
Compound (SMILES): CCCCC1=C(C(=O)OCC)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCC)=C(C)N1
InChIKey: XVKVIOCQZGFCJP-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit Cav1.2 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 416.47, ALogP 4.13, HBA 7, HBD 1, PSA 107.77, QED 0.37
Compound (SMILES): CCOC(=O)C1=C(C)NC(COC)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: CKYRTRJQIPTLDU-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit Cav1.2 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 390.39, ALogP 2.19, HBA 8, HBD 1, PSA 117, QED 0.43
Compound (SMILES): CCOC(=O)C1=C(C)NC(COC)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
InChIKey: OWHQJFXBUFDAKM-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit Cav1.2 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 390.39, ALogP 2.19, HBA 8, HBD 1, PSA 117, QED 0.43
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC4CC(C)(C)N([O])C4(C)C)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RDZVQYSQEULLHB-OABGOMCZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [125I]ABA from human recombinant adenosine A1 receptor by rapid filtration technique
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 448.5, ALogP -0.17, HBA 10, HBD 4, PSA 157.56, QED 0.49
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(CCNC(=O)c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ORHQWTJAQBOXCQ-ACIRYHQQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [125I]ABA from human recombinant adenosine A1 receptor by rapid filtration technique
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 629.76, ALogP 3.5, HBA 10, HBD 5, PSA 163.52, QED 0.2
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(CCNC(=O)c5cc(OC)c(OC)c(OC)c5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RDVQSQJTFHUBPJ-UKNKTOQLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [125I]ABA from human recombinant adenosine A1 receptor by rapid filtration technique
Measurement: Ki = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 607.62, ALogP 0.93, HBA 13, HBD 5, PSA 191.21, QED 0.16
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(Nc4ccc(CCNC(=O)c5ccc6c(c5)C(C)(C)N([O])C6(C)C)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: OEXNHLCFOBCBNI-YDXRHMNESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [125I]ABA from human recombinant adenosine A1 receptor by rapid filtration technique
Measurement: Ki = 53.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 629.7, ALogP 2.04, HBA 11, HBD 5, PSA 186.66, QED 0.19
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccc(CNC(=O)c5cc(C(C)(C)C)c(O)c(C(C)(C)C)c5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: CAPBGGGWABFJCR-ACIRYHQQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [125I]ABA from human recombinant adenosine A1 receptor by rapid filtration technique
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 645.76, ALogP 3.03, HBA 11, HBD 6, PSA 183.75, QED 0.17
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccc(CNC(=O)c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: CUFYDFNIWQIZRU-ACIRYHQQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [125I]ABA from human recombinant adenosine A1 receptor by rapid filtration technique
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 629.76, ALogP 3.33, HBA 10, HBD 5, PSA 163.52, QED 0.2
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccc(CNC(=O)c5cc(OC)c(OC)c(OC)c5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GOASSFPKZZNPIH-UKNKTOQLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [125I]ABA from human recombinant adenosine A1 receptor by rapid filtration technique
Measurement: Ki = 76.8 nM (pChEMBL 7.119999885559082)
Descriptors: MW 607.62, ALogP 0.76, HBA 13, HBD 5, PSA 191.21, QED 0.16
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccc(NC(=O)CCC(=O)NCCc5cc(C(C)(C)C)c(O)c(C(C)(C)C)c5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: VXXNUWWLPWLLIW-BSYZOHBLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [125I]ABA from human recombinant adenosine A1 receptor by rapid filtration technique
Measurement: Ki = 42.1 nM (pChEMBL 7.380000114440918)
Descriptors: MW 730.87, ALogP 3.18, HBA 12, HBD 7, PSA 212.85, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)c1cc(C(=O)Nc2ccsc2C(=O)OC)[nH]n1
InChIKey: UKCLCLYZNAHSFL-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B
Measurement: IC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 517.74, ALogP 7.95, HBA 6, HBD 2, PSA 101.15, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)c1cc(C(=O)Nc2ccccc2C(=O)O)[nH]n1
InChIKey: FIWRNZMEMMAYAC-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 497.68, ALogP 7.8, HBA 4, HBD 3, PSA 112.15, QED 0.13
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)c1cc(C(=O)Nc2ccsc2C(=O)O)[nH]n1
InChIKey: IPYSLWNCHIOLRH-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 503.71, ALogP 7.87, HBA 5, HBD 3, PSA 112.15, QED 0.13
Compound (SMILES): CCOC(=O)c1n[nH]c2c1C(=O)N(c1ccc([N+](=O)[O-])cc1)C2=O
InChIKey: KJAJWCHANQMLIT-UHFFFAOYSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of fluorescently labeled PKI phi(0)Leu NES binding to human CRM1 expressed in Escherichia coli BL21 (DE3) by fluorescence polarization competition binding assay
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 330.26, ALogP 1.3, HBA 7, HBD 1, PSA 135.5, QED 0.39
Compound (SMILES): CCCCCCC/C(O)=C/C(=O)/C=C/c1ccc(O)c(OC)c1
InChIKey: GBNPYIWNMXJEMI-UCGRBFPMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 6540 nM (pChEMBL 5.179999828338623)
Descriptors: MW 318.41, ALogP 4.79, HBA 4, HBD 2, PSA 66.76, QED 0.37
Compound (SMILES): CCCCCCCCC/C(O)=C/C(=O)/C=C/c1ccc(O)c(OC)c1
InChIKey: BCPSEEXFXGUUKF-PQPLKPFKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 346.47, ALogP 5.57, HBA 4, HBD 2, PSA 66.76, QED 0.3
Compound (SMILES): CCCCCCCC(O)CCc1ccc(O)c(OC)c1
InChIKey: DFOMASIWHAPFEW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 9530 nM (pChEMBL 5.019999980926514)
Descriptors: MW 280.41, ALogP 4.05, HBA 3, HBD 2, PSA 49.69, QED 0.64
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)c1ccc(C(C)(C)C)cc1
InChIKey: PDZNLJVWUYVZLD-AYOQOUSVSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRMP8 receptor expressed in HEK293 cells assessed as icilin-induced calcium elevation
Measurement: IC50 = 60800 nM (pChEMBL 4.21999979019165)
Descriptors: MW 315.5, ALogP 5.17, HBA 1, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCC(=O)N[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIKey: LKMVDURQBQLSMU-BPASWXHBSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRMP8 receptor expressed in HEK293 cells assessed as icilin-induced calcium elevation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.77, ALogP 8.99, HBA 1, HBD 1, PSA 29.1, QED 0.17
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: IGJNFEGERSIBAW-VOQZNFBZSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at recombinant human TRPM8 stably expressed in HEK293 cells assessed as inhibition of menthol-induced intracellular calcium level by Fluo-4NW probe based fluorescence assay
Measurement: IC50 = 805 nM (pChEMBL 6.090000152587891)
Descriptors: MW 335.49, ALogP 5.54, HBA 1, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)CCCCCCc1ccccc1
InChIKey: RNSHNAPUHKCKPJ-BAGYTPMASA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRMP8 receptor expressed in HEK293 cells assessed as icilin-induced calcium elevation
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 343.56, ALogP 5.76, HBA 1, HBD 1, PSA 29.1, QED 0.57
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)CCCCCCCc1ccccc1
InChIKey: AEXOWBPFMXSRIU-AKIFATBCSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRMP8 receptor expressed in HEK293 cells assessed as icilin-induced calcium elevation
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 357.58, ALogP 6.15, HBA 1, HBD 1, PSA 29.1, QED 0.5
Compound (SMILES): O=C(/C=C/C=C/c1ccc2c(c1)OCO2)Nc1ccc(Cl)cc1
InChIKey: VAEHJHVYENQCDK-ZPUQHVIOSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in tetracycline-stimulated HEK293 cells assessed as inhibition of capsaicin-induced intracellular calcium levels by fluorimetric assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 327.77, ALogP 4.28, HBA 3, HBD 1, PSA 47.56, QED 0.67
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCCCC2)ccc1O
InChIKey: HSNHZGKSAZOEPE-SOFGYWHQSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in tetracycline-stimulated HEK293 cells assessed as inhibition of capsaicin-induced intracellular calcium levels by fluorimetric assay
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 261.32, ALogP 2.43, HBA 3, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCOCC2)ccc1O
InChIKey: XDVWAJLMMNGANG-HWKANZROSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in tetracycline-stimulated HEK293 cells assessed as inhibition of capsaicin-induced intracellular calcium levels by fluorimetric assay
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 263.29, ALogP 1.27, HBA 4, HBD 1, PSA 59, QED 0.83
Compound (SMILES): O=C(N1CCCN(C2CCC2)CC1)[C@@]1(Cc2ccccc2)CCCN1
InChIKey: ZTGFTYKAQBNXMK-NRFANRHFSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 341.5, ALogP 2.44, HBA 3, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): O=C([C@H]1C[C@H](Cc2ccccc2)CN1)N1CCCN(C2CCC2)CC1
InChIKey: NMYNPFVVDMEVND-AZUAARDMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 341.5, ALogP 2.29, HBA 3, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): O=C([C@H]1C[C@H](Cc2cccc(F)c2)CN1)N1CCCN(C2CCC2)CC1
InChIKey: QSJOFQBHXFPOPW-FXAWDEMLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 359.49, ALogP 2.43, HBA 3, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): O=C([C@H]1C[C@H](Cc2ccc(F)cc2)CN1)N1CCCN(C2CCC2)CC1
InChIKey: PTIDLMBJKGNROA-FXAWDEMLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 359.49, ALogP 2.43, HBA 3, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): COCC1=C(C(=O)OC)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC)=C(C)N1
InChIKey: APPKLXWHRBPLNS-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit Cav1.2 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 376.37, ALogP 1.8, HBA 8, HBD 1, PSA 117, QED 0.45
Compound (SMILES): CCOC(=O)C1=C(C)NC(CO)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1
InChIKey: LWTWJBUKUVHABE-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit Cav1.2 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 390.39, ALogP 1.93, HBA 8, HBD 2, PSA 128, QED 0.41
Compound (SMILES): CCOC(=O)C1=C(C)NC(CCl)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1
InChIKey: BQZUKPLXYKHMHX-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit Cav1.2 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 408.84, ALogP 3.17, HBA 7, HBD 1, PSA 107.77, QED 0.32
Compound (SMILES): CCOC(=O)C1=C(C)NC(COC(C)=O)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1
InChIKey: ZMPJLUJGNJLQPX-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit Cav1.2 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 432.43, ALogP 2.5, HBA 9, HBD 1, PSA 134.07, QED 0.28