lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNc1nc(C(F)(F)F)nc2c1nnn2C[C@H]1CCCO1
InChIKey: JVAQYVGXEJJEFX-ZCFIWIBFSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B expressed in Sf9 insect cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.26, ALogP 1.46, HBA 7, HBD 1, PSA 77.75, QED 0.92
Compound (SMILES): FC(F)(F)c1nc(NC2CC2)c2nnn(C[C@H]3CCCO3)c2n1
InChIKey: MXSCSXHIMLDAQT-MRVPVSSYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B expressed in Sf9 insect cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.3, ALogP 1.99, HBA 7, HBD 1, PSA 77.75, QED 0.92
Compound (SMILES): FC(F)(F)c1nc(NCC2CCCO2)c2nnn(C[C@H]3CCCO3)c2n1
InChIKey: GJWZHONWDHHAIK-QVDQXJPCSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B expressed in Sf9 insect cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.35, ALogP 2.01, HBA 8, HBD 1, PSA 86.98, QED 0.86
Compound (SMILES): CN(C)CCCNc1nc(C(F)(F)F)nc2c1nnn2C[C@H]1CCCO1
InChIKey: RJOMWCOKCJHNMX-SNVBAGLBSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B expressed in Sf9 insect cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.38, ALogP 1.78, HBA 8, HBD 1, PSA 80.99, QED 0.74
Compound (SMILES): COCCCNc1nc(C(F)(F)F)nc2c1nnn2C[C@H]1CCCO1
InChIKey: AYRQQMPPJNULRI-SECBINFHSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B expressed in Sf9 insect cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.34, ALogP 1.87, HBA 8, HBD 1, PSA 86.98, QED 0.75
Compound (SMILES): COC(=O)CNc1nc(C(F)(F)F)nc2c1nnn2C[C@H]1CCCO1
InChIKey: MXBAAFKMAHMRNR-SSDOTTSWSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B expressed in Sf9 insect cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.3, ALogP 1, HBA 9, HBD 1, PSA 104.05, QED 0.79
Compound (SMILES): FC(F)(F)c1nc(NCCCc2ccccc2)c2nnn(C[C@H]3CCCO3)c2n1
InChIKey: ALWFSHXFHSOTSC-CQSZACIVSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B expressed in Sf9 insect cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.41, ALogP 3.46, HBA 7, HBD 1, PSA 77.75, QED 0.61
Compound (SMILES): FC(F)(F)c1nc(NCCC2CCCC2)c2nnn(C[C@H]3CCCO3)c2n1
InChIKey: XUOZIZDLPTXDMR-GFCCVEGCSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B expressed in Sf9 insect cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.41, ALogP 3.41, HBA 7, HBD 1, PSA 77.75, QED 0.82
Compound (SMILES): COc1ccc(Cn2nnc3c(N)nc(C#N)nc32)cc1
InChIKey: NHJDUIBPHOPIRV-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B expressed in Sf9 insect cells
Measurement: IC50 = 90.7 nM (pChEMBL 7.039999961853027)
Descriptors: MW 281.28, ALogP 0.73, HBA 8, HBD 1, PSA 115.53, QED 0.75
Compound (SMILES): COc1ccc(Cn2nnc3c(N)nc(C(N)=O)nc32)cc1
InChIKey: SGFOYQHLHJGSQI-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B expressed in Sf9 insect cells
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 299.29, ALogP -0.04, HBA 8, HBD 2, PSA 134.83, QED 0.69
Compound (SMILES): CCCc1nc(N)c2nnn(CC3CCCCO3)c2n1
InChIKey: UVHYZKITWKDYRS-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B expressed in Sf9 insect cells
Measurement: IC50 = 39.2 nM (pChEMBL 7.409999847412109)
Descriptors: MW 276.34, ALogP 1.33, HBA 7, HBD 1, PSA 91.74, QED 0.91
Compound (SMILES): Nc1nc(-c2cccs2)nc2c1nnn2CC1CCCCO1
InChIKey: OWBNUPQLRZUHKG-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B expressed in Sf9 insect cells
Measurement: IC50 = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 316.39, ALogP 2.1, HBA 8, HBD 1, PSA 91.74, QED 0.8
Compound (SMILES): COC(=O)Cc1nc(N)c2nnn(CC3CCCCO3)c2n1
InChIKey: WRPUOQHEYNJZDF-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B expressed in Sf9 insect cells
Measurement: IC50 = 70.7 nM (pChEMBL 7.150000095367432)
Descriptors: MW 306.33, ALogP 0.09, HBA 9, HBD 1, PSA 118.04, QED 0.79
Compound (SMILES): Nc1nc(-c2ccco2)nc2c1nnn2CC1CCCCO1
InChIKey: SQBDJWTWDYDJDL-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B expressed in Sf9 insect cells
Measurement: IC50 = 84.4 nM (pChEMBL 7.070000171661377)
Descriptors: MW 300.32, ALogP 1.63, HBA 8, HBD 1, PSA 104.88, QED 0.78
Compound (SMILES): Nc1nc(-c2cccnc2)nc2c1nnn2CC1CCCCO1
InChIKey: LNQDYXWMZBRZTK-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B expressed in Sf9 insect cells
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 311.35, ALogP 1.43, HBA 8, HBD 1, PSA 104.63, QED 0.78
Compound (SMILES): CCc1nc(N)c2nnn(CC3CCCCO3)c2n1
InChIKey: XRRAFGVQIHMMJB-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B expressed in Sf9 insect cells
Measurement: IC50 = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 262.32, ALogP 0.93, HBA 7, HBD 1, PSA 91.74, QED 0.88
Compound (SMILES): Nc1nc(C2CCC2)nc2c1nnn2CC1CCCCO1
InChIKey: DUNVXSVPZZRGLI-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B expressed in Sf9 insect cells
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 288.36, ALogP 1.64, HBA 7, HBD 1, PSA 91.74, QED 0.92
Compound (SMILES): Nc1nc(Cc2cccs2)nc2c1nnn2CC1CCCCO1
InChIKey: RRZUIOWJAIPWAH-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B expressed in Sf9 insect cells
Measurement: IC50 = 87.2 nM (pChEMBL 7.059999942779541)
Descriptors: MW 330.42, ALogP 2.02, HBA 8, HBD 1, PSA 91.74, QED 0.79
Compound (SMILES): COc1cccc(CN(C(C)=O)c2cnccc2Oc2ccccc2)c1
InChIKey: FNFYTXRBOQGQBF-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Wistar rat heart incubated for 15 mins
Measurement: Ki = 1.14 nM (pChEMBL 8.9399995803833)
Descriptors: MW 348.4, ALogP 4.44, HBA 4, HBD 0, PSA 51.66, QED 0.66
Compound (SMILES): COc1ccc(OCCF)cc1CN(C(C)=O)c1cc(F)ccc1Oc1ccccc1
InChIKey: CCAPEMIGRIHMLM-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Wistar rat heart incubated for 15 mins
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 427.45, ALogP 5.53, HBA 4, HBD 0, PSA 48, QED 0.45
Compound (SMILES): CC(=O)N(Cc1cccc(OCCF)c1)c1cnccc1Oc1ccccc1
InChIKey: YASPGFFRIXXENB-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Wistar rat heart incubated for 15 mins
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 380.42, ALogP 4.78, HBA 4, HBD 0, PSA 51.66, QED 0.56
Compound (SMILES): COc1ccc(OC)c(CN(C(=O)CF)c2ccccc2OC2CCCC2)c1
InChIKey: ZLLAFKHEBPNRAH-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Wistar rat heart incubated for 15 mins
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 387.45, ALogP 4.53, HBA 4, HBD 0, PSA 48, QED 0.67
Compound (SMILES): COc1ccccc1CN(C(=O)CF)c1ccccc1OC1CCCC1
InChIKey: GJOXPERCMDUMRY-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Wistar rat heart incubated for 15 mins
Measurement: Ki = 6.65 nM (pChEMBL 8.180000305175781)
Descriptors: MW 357.43, ALogP 4.52, HBA 3, HBD 0, PSA 38.77, QED 0.73
Compound (SMILES): COc1ccc(OC)c(CN(C(=O)CF)c2ccccc2OC(C)C)c1
InChIKey: VMMDTLVVOZROTO-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Wistar rat heart incubated for 15 mins
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 361.41, ALogP 3.99, HBA 4, HBD 0, PSA 48, QED 0.71
Compound (SMILES): COc1ccc(OC)c(CN(C(=O)CF)c2cc(F)ccc2OC(C)C)c1
InChIKey: XHHGDSULJHNFRL-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Wistar rat heart incubated for 15 mins
Measurement: Ki = 9.84 nM (pChEMBL 8.010000228881836)
Descriptors: MW 379.4, ALogP 4.13, HBA 4, HBD 0, PSA 48, QED 0.69
Compound (SMILES): COc1ccc(OC)c(CN(C(=O)CF)c2ccccc2Cc2ccccc2)c1
InChIKey: MPHKWSUKKKFSAL-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Wistar rat heart incubated for 15 mins
Measurement: Ki = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 393.46, ALogP 4.8, HBA 3, HBD 0, PSA 38.77, QED 0.55
Compound (SMILES): COc1ccc(OC)c(CN(C(=O)CF)c2ccccc2Sc2ccccc2)c1
InChIKey: PFTXURYSUVCGJO-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Wistar rat heart incubated for 15 mins
Measurement: Ki = 4.48 nM (pChEMBL 8.350000381469727)
Descriptors: MW 411.5, ALogP 5.36, HBA 4, HBD 0, PSA 38.77, QED 0.5
Compound (SMILES): COc1ccc(OC)c(CN(C(=O)CF)c2ccccc2S(=O)(=O)c2ccccc2)c1
InChIKey: RPURQPRZKZKJCN-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Wistar rat heart incubated for 15 mins
Measurement: Ki = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 443.5, ALogP 4.04, HBA 5, HBD 0, PSA 72.91, QED 0.53
Compound (SMILES): COc1ccc(OC)c(CN(C(=O)CF)c2cccc3cc(C)oc23)c1
InChIKey: FQOIWQXLJZKTDB-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Wistar rat heart incubated for 15 mins
Measurement: Ki = 6.38 nM (pChEMBL 8.199999809265137)
Descriptors: MW 357.38, ALogP 4.26, HBA 4, HBD 0, PSA 51.91, QED 0.66
Compound (SMILES): CC(=O)N(Cc1ccccc1OCCF)c1cccnc1Oc1ccccc1
InChIKey: XWIVZJUXMCAIQT-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Wistar rat heart incubated for 15 mins
Measurement: Ki = 4.24 nM (pChEMBL 8.369999885559082)
Descriptors: MW 380.42, ALogP 4.78, HBA 4, HBD 0, PSA 51.66, QED 0.56
Compound (SMILES): COc1ccc(OCCF)c(CN(C(C)=O)c2cccnc2Oc2ccccc2)c1
InChIKey: PCMWZXXQVRTMBA-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Wistar rat heart incubated for 15 mins
Measurement: Ki = 7.28 nM (pChEMBL 8.140000343322754)
Descriptors: MW 410.45, ALogP 4.78, HBA 5, HBD 0, PSA 60.89, QED 0.51
Compound (SMILES): COc1ccccc1CN(C(=O)CF)c1cccnc1Oc1ccccc1
InChIKey: URSOFMZOVMVVAZ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Wistar rat heart incubated for 15 mins
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 366.39, ALogP 4.39, HBA 4, HBD 0, PSA 51.66, QED 0.62
Compound (SMILES): COc1ccccc1CN(C(=O)CF)c1cnccc1Oc1ccccc1
InChIKey: URGRRQZOQYNNQU-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Wistar rat heart incubated for 15 mins
Measurement: Ki = 2.18 nM (pChEMBL 8.65999984741211)
Descriptors: MW 366.39, ALogP 4.39, HBA 4, HBD 0, PSA 51.66, QED 0.62
Compound (SMILES): COc1ccc(OC)c(CN(C(=O)CF)c2cc(F)ccc2Oc2ccccc2)c1
InChIKey: HTNUJMPRDOLMKB-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Wistar rat heart incubated for 15 mins
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 413.42, ALogP 5.14, HBA 4, HBD 0, PSA 48, QED 0.51
Compound (SMILES): COc1ccc(OC)c(CN(C(=O)CF)c2cncnc2Oc2ccccc2)c1
InChIKey: ZOEFNTRMPQLMLK-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Wistar rat heart incubated for 15 mins
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 397.41, ALogP 3.79, HBA 6, HBD 0, PSA 73.78, QED 0.58
Compound (SMILES): COc1ncccc1CN(C(=O)CF)c1ccccc1Oc1ccccc1
InChIKey: UHPXKTGSBSCAQY-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Wistar rat heart incubated for 15 mins
Measurement: Ki = 3.77 nM (pChEMBL 8.420000076293945)
Descriptors: MW 366.39, ALogP 4.39, HBA 4, HBD 0, PSA 51.66, QED 0.62
Compound (SMILES): Cc1ccc(CN(C(=O)CF)c2ccccc2Oc2ccccc2)o1
InChIKey: IEWPXGRYBYBLLK-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Wistar rat heart incubated for 15 mins
Measurement: Ki = 72.1 nM (pChEMBL 7.139999866485596)
Descriptors: MW 339.37, ALogP 4.88, HBA 3, HBD 0, PSA 42.68, QED 0.64
Compound (SMILES): O=C(CF)N(Cc1cccs1)c1ccccc1Oc1ccccc1
InChIKey: NJRPHNAHOZZLTG-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Wistar rat heart incubated for 15 mins
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 341.41, ALogP 5.04, HBA 3, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): O=C(CF)N(Cc1ccoc1)c1ccccc1Oc1ccccc1
InChIKey: AHIMCKJCILHXFM-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Wistar rat heart incubated for 15 mins
Measurement: Ki = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 325.34, ALogP 4.57, HBA 3, HBD 0, PSA 42.68, QED 0.67
Compound (SMILES): CC(=O)N(Cc1cccnc1OCCF)c1ccccc1Oc1ccccc1
InChIKey: LHJFFJSHWOJKCC-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Wistar rat heart incubated for 15 mins
Measurement: Ki = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 380.42, ALogP 4.78, HBA 4, HBD 0, PSA 51.66, QED 0.56
Compound (SMILES): CC(=O)N(Cc1cccn(CCF)c1=O)c1ccccc1Oc1ccccc1
InChIKey: JCLHPIZHXGIQBY-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Wistar rat heart incubated for 15 mins
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 380.42, ALogP 4.16, HBA 4, HBD 0, PSA 51.54, QED 0.62
Compound (SMILES): O=C(CF)N(Cc1cccc2c1OCC2)c1ccccc1Oc1ccccc1
InChIKey: RDJNEDDYELAPBM-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Wistar rat heart incubated for 15 mins
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 377.42, ALogP 4.92, HBA 3, HBD 0, PSA 38.77, QED 0.61
Compound (SMILES): COc1ncccc1CN(C(=O)CF)c1cc(F)ccc1Oc1ccccc1
InChIKey: UOIKSSALNANDCC-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Wistar rat heart incubated for 15 mins
Measurement: Ki = 3.52 nM (pChEMBL 8.449999809265137)
Descriptors: MW 384.38, ALogP 4.52, HBA 4, HBD 0, PSA 51.66, QED 0.6
Compound (SMILES): O=C(CF)N(Cc1cccc2c1OCCO2)c1ccccc1Oc1ccccc1
InChIKey: UDPFMHCLCUMIOF-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Wistar rat heart incubated for 15 mins
Measurement: Ki = 1.14 nM (pChEMBL 8.9399995803833)
Descriptors: MW 393.41, ALogP 4.75, HBA 4, HBD 0, PSA 48, QED 0.61
Compound (SMILES): O=C(CF)N(Cc1cccc2c1OCO2)c1ccccc1Oc1ccccc1
InChIKey: JHMUPOREYLLSRB-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Wistar rat heart incubated for 15 mins
Measurement: Ki = 2.03 nM (pChEMBL 8.6899995803833)
Descriptors: MW 379.39, ALogP 4.71, HBA 4, HBD 0, PSA 48, QED 0.62
Compound (SMILES): CC1(C)Cc2cccc(CN(C(=O)CF)c3ccccc3Oc3ccccc3)c2O1
InChIKey: MNKFOIBQMNPRHN-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Wistar rat heart incubated for 15 mins
Measurement: Ki = 2.66 nM (pChEMBL 8.569999694824219)
Descriptors: MW 405.47, ALogP 5.7, HBA 3, HBD 0, PSA 38.77, QED 0.53
Compound (SMILES): COc1cccc2c1c(O)cc1cc(C)c(=O)oc12
InChIKey: JLLXFNOWSDFBBS-UHFFFAOYSA-N
Target: Anthrax toxin receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P58335
Assay: Inhibition of AF546-tagged CMG2 R40C mutant binding to AF488-tagged PA E733C mutant incubated for 1 to 3 hrs prior to AF488-tagged PA E733C addition measured after 3 to 4 hrs by FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 256.26, ALogP 2.97, HBA 4, HBD 1, PSA 59.67, QED 0.54
Compound (SMILES): COc1ccc(-c2csc(NC(=O)[C@H]3CCCCN3S(=O)(=O)c3ccccc3)n2)cc1
InChIKey: UUTYPVHYRISWDI-HXUWFJFHSA-N
Target: Potassium voltage-gated channel subfamily KQT member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51787
Assay: Activation of Kv7.1 channel expressed in CHO cells assessed as depolarization-induced thallium influx after 3 mins by patch clamp assay
Measurement: EC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 457.58, ALogP 4, HBA 6, HBD 1, PSA 88.6, QED 0.6
Compound (SMILES): COc1ccc(-c2csc(NC(=O)[C@@H]3CCCCN3S(=O)(=O)c3ccccc3)n2)cc1
InChIKey: UUTYPVHYRISWDI-FQEVSTJZSA-N
Target: Potassium voltage-gated channel subfamily KQT member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51787
Assay: Activation of Kv7.1 channel expressed in CHO cells assessed as depolarization-induced thallium influx after 3 mins by patch clamp assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.58, ALogP 4, HBA 6, HBD 1, PSA 88.6, QED 0.6
Compound (SMILES): COc1ccc(-c2csc(NC(=O)[C@H]3CCCCN3S(=O)(=O)c3ccccc3C)n2)cc1
InChIKey: PHZNXLUFAOGZJS-HXUWFJFHSA-N
Target: Potassium voltage-gated channel subfamily KQT member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51787
Assay: Activation of Kv7.1 channel expressed in CHO cells assessed as depolarization-induced thallium influx after 3 mins by patch clamp assay
Measurement: EC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 471.6, ALogP 4.31, HBA 6, HBD 1, PSA 88.6, QED 0.58
Compound (SMILES): O=C1c2ccccc2C(=O)c2cc(OCC(O)CN3CCCCC3)ccc21
InChIKey: PXWCKUXFCXALLR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human AA2AR expressed in HEK293T cells after 2 hrs by liquid scintillation counter
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 365.43, ALogP 2.69, HBA 5, HBD 1, PSA 66.84, QED 0.75
Compound (SMILES): Cc1ccc(C(C)C)c(OCC(O)CN2CCCCC2)c1
InChIKey: MFSKQYNVSZNUGB-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]dihydroalprenolol from human ADRB2 expressed in HEK293T cells after 1 hr by liquid scintillation counter
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 291.44, ALogP 3.34, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): Cc1nc2c(CN(C)C)c(O)ccc2[nH]1
InChIKey: KOXFMYCKLMXBLJ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]dihydroalprenolol from human ADRB2 expressed in HEK293T cells after 1 hr by liquid scintillation counter
Measurement: Ki = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 205.26, ALogP 1.64, HBA 3, HBD 2, PSA 52.15, QED 0.78
Compound (SMILES): O=C(Nc1nc2ccc(-c3nc4ccccc4[nH]3)cc2s1)C1CCCCC1
InChIKey: DUQOPQWEOVRBOE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Induction of beta-arrestin2 recruitment to human S1PR1 expressed in CHOK1 cells after 2 hrs by beta-galactosidase assay
Measurement: EC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 376.49, ALogP 5.36, HBA 4, HBD 2, PSA 70.67, QED 0.51
Compound (SMILES): CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC(O)(c4cccc(C(F)(F)F)c4)CC3)c21
InChIKey: ZUHGEPQFEQZNCJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Induction of beta-arrestin2 recruitment to human S1PR1 expressed in CHOK1 cells after 2 hrs by beta-galactosidase assay
Measurement: EC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 547.39, ALogP 4.05, HBA 4, HBD 1, PSA 77.92, QED 0.63
Compound (SMILES): Cc1cccc(N2COc3ccc4ccccc4c3C2)c1
InChIKey: ZROYJIFSDLWVLQ-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of LG190178-induced VDR-LBD interaction to Alexa Fluor 647-labeled SRC2-3 after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 275.35, ALogP 4.5, HBA 2, HBD 0, PSA 12.47, QED 0.65
Compound (SMILES): CCOc1ccc(/C=C/C2=[N+](C)c3ccc(C(=O)OC)cc3C2(C)C)cc1
InChIKey: MDUVMUXJYCGCAP-NTEUORMPSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR-LBD expressed in human HEK293T cells co-expressing GAL4-DBD assessed as inhibition of 1,25-(OH)2D3-induced transcription after 24 hrs by FRET based GeneBLAzer assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 364.47, ALogP 4.59, HBA 3, HBD 0, PSA 38.54, QED 0.58
Compound (SMILES): COC(=O)c1ccc(/C=C/C2=[N+](C)c3ccc(OC)cc3C2(C)C)cc1
InChIKey: KSGXWAJLUUMQSF-MDWZMJQESA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR-LBD expressed in human HEK293T cells co-expressing GAL4-DBD assessed as inhibition of 1,25-(OH)2D3-induced transcription after 24 hrs by FRET based GeneBLAzer assay
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 350.44, ALogP 4.2, HBA 3, HBD 0, PSA 38.54, QED 0.61
Compound (SMILES): CCCS(=O)(=O)c1oc(-c2cccs2)nc1S(=O)(=O)c1ccc(F)cc1
InChIKey: WMIVKWDDOFUSGG-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR-LBD expressed in human HEK293T cells co-expressing GAL4-DBD assessed as inhibition of 1,25-(OH)2D3-induced transcription after 24 hrs by FRET based GeneBLAzer assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 415.49, ALogP 3.56, HBA 7, HBD 0, PSA 94.31, QED 0.57
Compound (SMILES): CCS(=O)(=O)c1oc(-c2cccs2)nc1S(=O)(=O)c1ccccc1
InChIKey: XIJSJMLFNHGZLX-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR-LBD expressed in human HEK293T cells co-expressing GAL4-DBD assessed as inhibition of 1,25-(OH)2D3-induced transcription after 24 hrs by FRET based GeneBLAzer assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 383.47, ALogP 3.03, HBA 7, HBD 0, PSA 94.31, QED 0.67
Compound (SMILES): CC(C)CS(=O)(=O)c1oc(-c2cccs2)nc1S(=O)(=O)c1ccc(F)cc1
InChIKey: KJOLHRKKRPLZDN-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR-LBD expressed in human HEK293T cells co-expressing GAL4-DBD assessed as inhibition of 1,25-(OH)2D3-induced transcription after 24 hrs by FRET based GeneBLAzer assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 429.52, ALogP 3.8, HBA 7, HBD 0, PSA 94.31, QED 0.55
Compound (SMILES): CC(C)S(=O)(=O)c1oc(-c2cccs2)nc1S(=O)(=O)c1ccccc1
InChIKey: IKBCUTIIQSZOAE-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR-LBD expressed in human HEK293T cells co-expressing GAL4-DBD assessed as inhibition of 1,25-(OH)2D3-induced transcription after 24 hrs by FRET based GeneBLAzer assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 397.5, ALogP 3.42, HBA 7, HBD 0, PSA 94.31, QED 0.65
Compound (SMILES): COc1ccc(C(Nc2ccccn2)c2c(C)[nH]c3ccccc23)cc1
InChIKey: RCIGOSNBBDUIQM-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of LG190178-induced VDR-LBD interaction to Alexa Fluor 647-labeled SRC2-3 after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 343.43, ALogP 5.08, HBA 3, HBD 2, PSA 49.94, QED 0.53
Compound (SMILES): Cc1ccc(C(Nc2ccccn2)c2c(C)[nH]c3ccccc23)cc1
InChIKey: CWBHEIWNECIDTB-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of LG190178-induced VDR-LBD interaction to Alexa Fluor 647-labeled SRC2-3 after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 27700 nM (pChEMBL 4.559999942779541)
Descriptors: MW 327.43, ALogP 5.38, HBA 2, HBD 2, PSA 40.71, QED 0.53
Compound (SMILES): COc1cccc(C(Nc2ccccn2)c2c(C)[nH]c3ccccc23)c1
InChIKey: JHPOKNXDPYFIHU-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of LG190178-induced VDR-LBD interaction to Alexa Fluor 647-labeled SRC2-3 after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 30300 nM (pChEMBL 4.519999980926514)
Descriptors: MW 343.43, ALogP 5.08, HBA 3, HBD 2, PSA 49.94, QED 0.53
Compound (SMILES): Cc1[nH]c2ccccc2c1C(Nc1ccccn1)c1cccc(Br)c1
InChIKey: VGXNPIDAUCMBNF-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of LG190178-induced VDR-LBD interaction to Alexa Fluor 647-labeled SRC2-3 after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 392.3, ALogP 5.84, HBA 2, HBD 2, PSA 40.71, QED 0.46
Compound (SMILES): Cc1[nH]c2ccccc2c1C(Nc1ccccn1)c1ccc(Br)cc1
InChIKey: IRADSKWXOJBRMS-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of LG190178-induced VDR-LBD interaction to Alexa Fluor 647-labeled SRC2-3 after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 392.3, ALogP 5.84, HBA 2, HBD 2, PSA 40.71, QED 0.46
Compound (SMILES): Cc1[nH]c2ccccc2c1C(Nc1ccccn1)c1ccc(F)cc1
InChIKey: ZFRJMYJZSKWEDL-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of LG190178-induced VDR-LBD interaction to Alexa Fluor 647-labeled SRC2-3 after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 28900 nM (pChEMBL 4.539999961853027)
Descriptors: MW 331.39, ALogP 5.21, HBA 2, HBD 2, PSA 40.71, QED 0.54
Compound (SMILES): Cc1[nH]c2ccccc2c1C(Nc1ccccn1)c1ccc(C(C)C)cc1
InChIKey: SNPUCSRKOVBXOF-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR-LBD expressed in human HEK293T cells co-expressing GAL4-DBD assessed as inhibition of 1,25-(OH)2D3-induced transcription after 24 hrs by FRET based GeneBLAzer assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 355.49, ALogP 6.2, HBA 2, HBD 2, PSA 40.71, QED 0.45
Compound (SMILES): Cc1[nH]c2ccccc2c1C(Nc1ccccn1)c1cccc(Cl)c1
InChIKey: NMJYNSBYFFOCRI-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of LG190178-induced VDR-LBD interaction to Alexa Fluor 647-labeled SRC2-3 after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 347.85, ALogP 5.73, HBA 2, HBD 2, PSA 40.71, QED 0.49
Compound (SMILES): Cc1[nH]c2ccccc2c1C(Nc1ccccn1)c1cccc(F)c1
InChIKey: FLKMWFWTSZVEMZ-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of LG190178-induced VDR-LBD interaction to Alexa Fluor 647-labeled SRC2-3 after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 331.39, ALogP 5.21, HBA 2, HBD 2, PSA 40.71, QED 0.54
Compound (SMILES): Cc1c(C=O)c(C(=O)O)c(C)n1Cc1ccc(Cl)cc1
InChIKey: FXYGWEOLUJXJLD-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of LG190178-induced VDR-LBD interaction to Alexa Fluor 647-labeled SRC2-3 after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 291.73, ALogP 3.32, HBA 3, HBD 1, PSA 59.3, QED 0.88
Compound (SMILES): O=Cc1nc2ccccc2n1Cc1ccc2ccccc2c1
InChIKey: NASCVBIDXHJMFH-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of LG190178-induced VDR-LBD interaction to Alexa Fluor 647-labeled SRC2-3 after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 286.33, ALogP 4.05, HBA 3, HBD 0, PSA 34.89, QED 0.53
Compound (SMILES): O=Cc1nc2ccccc2n1Cc1ccc(Cl)cc1Cl
InChIKey: XXVPOEGBQKITPG-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of LG190178-induced VDR-LBD interaction to Alexa Fluor 647-labeled SRC2-3 after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 305.16, ALogP 4.2, HBA 3, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): COCC(=O)Oc1c(Sc2ccc(Cl)cc2)c(C)nn1-c1ccccc1
InChIKey: RAHUAHOXTWBZOP-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of LG190178-induced VDR-LBD interaction to Alexa Fluor 647-labeled SRC2-3 after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 388.88, ALogP 4.54, HBA 6, HBD 0, PSA 53.35, QED 0.58
Compound (SMILES): CCCCNC(=O)Cn1sc2nc(C)cc(C)c2c1=O
InChIKey: QGMSIJGXYGMNNQ-UHFFFAOYSA-N
Target: N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94760
Assay: Inhibition of recombinant human DDAH1 expressed in Escherichia coli BL21 Star (DE3) using ADMA as substrate assessed as decrease in citrulline production after 4 hrs by colorimetric method
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 293.39, ALogP 1.99, HBA 5, HBD 1, PSA 63.99, QED 0.86
Compound (SMILES): COc1ccc(/C=C/C2=[N+](C)c3ccc(OC)cc3C2(C)C)cc1
InChIKey: LAFAMLOHDKFHDU-MDWZMJQESA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR-LBD expressed in human HEK293T cells co-expressing GAL4-DBD assessed as inhibition of 1,25-(OH)2D3-induced transcription after 24 hrs by FRET based GeneBLAzer assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 322.43, ALogP 4.42, HBA 2, HBD 0, PSA 21.47, QED 0.78
Compound (SMILES): COC(=O)c1ccc2c(c1)C(C)(C)C(/C=C/c1ccc(OC)cc1)=[N+]2C
InChIKey: MUBAJBQWVGFGPA-MDWZMJQESA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of VDR-LBD expressed in human HEK293T cells co-expressing GAL4-DBD assessed as inhibition of 1,25-(OH)2D3-induced transcription after 24 hrs by FRET based GeneBLAzer assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 350.44, ALogP 4.2, HBA 3, HBD 0, PSA 38.54, QED 0.61
Compound (SMILES): Cc1[nH]c2ccccc2c1C(Nc1ccccc1)c1ccccc1
InChIKey: GYRJMFJIIQWJSF-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of CMV-VDR expressed in human HEK293T cells assessed as inhibition of 1,25-(OH)2D3-induced CYP24A1 promoter transcription after 16 hrs by luciferase reporter assay
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 312.42, ALogP 5.68, HBA 1, HBD 2, PSA 27.82, QED 0.5
Compound (SMILES): Cc1[nH]c2ccccc2c1C(Nc1ccccc1)c1ccc(Cl)cc1
InChIKey: XECLBYVJWQYBLT-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of CMV-VDR expressed in human HEK293T cells assessed as inhibition of 1,25-(OH)2D3-induced CYP24A1 promoter transcription after 16 hrs by luciferase reporter assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 346.86, ALogP 6.33, HBA 1, HBD 2, PSA 27.82, QED 0.44
Compound (SMILES): COc1ccc(C(Nc2ccccc2)c2c(C)[nH]c3ccccc23)cc1
InChIKey: XUEXVGQESDMUCX-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of CMV-VDR expressed in human HEK293T cells assessed as inhibition of 1,25-(OH)2D3-induced CYP24A1 promoter transcription after 16 hrs by luciferase reporter assay
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 342.44, ALogP 5.69, HBA 2, HBD 2, PSA 37.05, QED 0.49
Compound (SMILES): Cc1ccc(C(Nc2ccccc2)c2c(C)[nH]c3ccccc23)cc1
InChIKey: ZSRRDAVCCVHDTL-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of CMV-VDR expressed in human HEK293T cells assessed as inhibition of 1,25-(OH)2D3-induced CYP24A1 promoter transcription after 16 hrs by luciferase reporter assay
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 326.44, ALogP 5.99, HBA 1, HBD 2, PSA 27.82, QED 0.47
Compound (SMILES): Cc1[nH]c2ccccc2c1C(Nc1ccccc1)c1ccc(N(C)C)cc1
InChIKey: ODVYIAMUSCZGRO-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of CMV-VDR expressed in human HEK293T cells assessed as inhibition of 1,25-(OH)2D3-induced CYP24A1 promoter transcription after 16 hrs by luciferase reporter assay
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 355.49, ALogP 5.74, HBA 2, HBD 2, PSA 31.06, QED 0.48
Compound (SMILES): Cc1[nH]c2ccccc2c1C(Nc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIKey: SQOQCTLLQYSMCW-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of CMV-VDR expressed in human HEK293T cells assessed as inhibition of 1,25-(OH)2D3-induced CYP24A1 promoter transcription after 16 hrs by luciferase reporter assay
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 357.41, ALogP 5.59, HBA 3, HBD 2, PSA 70.96, QED 0.36
Compound (SMILES): Cc1[nH]c2ccccc2c1C(C)Nc1ccccc1
InChIKey: DDGANMJHQGZTFA-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of CMV-VDR expressed in human HEK293T cells assessed as inhibition of 1,25-(OH)2D3-induced CYP24A1 promoter transcription after 16 hrs by luciferase reporter assay
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 250.34, ALogP 4.65, HBA 1, HBD 2, PSA 27.82, QED 0.7
Compound (SMILES): Cc1[nH]c2ccccc2c1C(Nc1ccccc1)c1ccc2ccccc2c1
InChIKey: QOAYZHCBPQVSGD-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of CMV-VDR expressed in human HEK293T cells assessed as inhibition of 1,25-(OH)2D3-induced CYP24A1 promoter transcription after 16 hrs by luciferase reporter assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 362.48, ALogP 6.83, HBA 1, HBD 2, PSA 27.82, QED 0.36
Compound (SMILES): Cc1[nH]c2ccccc2c1C(Nc1ccccc1)c1ccc(CCCO)cc1
InChIKey: KAOODWWVZHYMNZ-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of CMV-VDR expressed in human HEK293T cells assessed as inhibition of 1,25-(OH)2D3-induced CYP24A1 promoter transcription after 16 hrs by luciferase reporter assay
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 370.5, ALogP 5.6, HBA 2, HBD 3, PSA 48.05, QED 0.4
Compound (SMILES): Cc1[nH]c2ccccc2c1C(Nc1ccccc1)c1ccccc1Cl
InChIKey: KKYPVDWXGFTXDX-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of CMV-VDR expressed in human HEK293T cells assessed as inhibition of 1,25-(OH)2D3-induced CYP24A1 promoter transcription after 16 hrs by luciferase reporter assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 346.86, ALogP 6.33, HBA 1, HBD 2, PSA 27.82, QED 0.44
Compound (SMILES): Cc1[nH]c2ccccc2c1C(Nc1ccc(Cl)cc1)c1ccccc1Cl
InChIKey: FYALZEQZMVNQCR-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of LG190178-induced VDR-LBD interaction to DRIP-2 after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 33100 nM (pChEMBL 4.480000019073486)
Descriptors: MW 381.31, ALogP 6.98, HBA 1, HBD 2, PSA 27.82, QED 0.39
Compound (SMILES): COc1ccc(NC(c2ccccc2Cl)c2c(C)[nH]c3ccccc23)cc1
InChIKey: NMSSLXZRBIVVTN-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of CMV-VDR expressed in human HEK293T cells assessed as inhibition of 1,25-(OH)2D3-induced CYP24A1 promoter transcription after 16 hrs by luciferase reporter assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 376.89, ALogP 6.34, HBA 2, HBD 2, PSA 37.05, QED 0.43
Compound (SMILES): Cc1ccc(NC(c2ccccc2Cl)c2c(C)[nH]c3ccccc23)cc1
InChIKey: WGMLMTFVAKEION-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of CMV-VDR expressed in human HEK293T cells assessed as inhibition of 1,25-(OH)2D3-induced CYP24A1 promoter transcription after 16 hrs by luciferase reporter assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 360.89, ALogP 6.64, HBA 1, HBD 2, PSA 27.82, QED 0.42
Compound (SMILES): Cc1[nH]c2ccccc2c1C(Nc1ccc(N(C)C)cc1)c1ccccc1Cl
InChIKey: HIZIBVCJGAJFLN-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of CMV-VDR expressed in human HEK293T cells assessed as inhibition of 1,25-(OH)2D3-induced CYP24A1 promoter transcription after 16 hrs by luciferase reporter assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 389.93, ALogP 6.4, HBA 2, HBD 2, PSA 31.06, QED 0.41
Compound (SMILES): Cc1[nH]c2ccccc2c1C(Nc1ccc([N+](=O)[O-])cc1)c1ccccc1Cl
InChIKey: ACNLXCIXYZWHOW-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of CMV-VDR expressed in human HEK293T cells assessed as inhibition of 1,25-(OH)2D3-induced CYP24A1 promoter transcription after 16 hrs by luciferase reporter assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 391.86, ALogP 6.24, HBA 3, HBD 2, PSA 70.96, QED 0.31
Compound (SMILES): Cc1[nH]c2ccccc2c1C(Nc1ccc(C(F)(F)F)cc1)c1ccccc1Cl
InChIKey: XWMXPHJJWXCXGJ-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of CMV-VDR expressed in human HEK293T cells assessed as inhibition of 1,25-(OH)2D3-induced CYP24A1 promoter transcription after 16 hrs by luciferase reporter assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 414.86, ALogP 7.35, HBA 1, HBD 2, PSA 27.82, QED 0.36
Compound (SMILES): COc1ccccc1NC(c1ccccc1Cl)c1c(C)[nH]c2ccccc12
InChIKey: WYOHPJDZAQURHE-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of CMV-VDR expressed in human HEK293T cells assessed as inhibition of 1,25-(OH)2D3-induced CYP24A1 promoter transcription after 16 hrs by luciferase reporter assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 376.89, ALogP 6.34, HBA 2, HBD 2, PSA 37.05, QED 0.43
Compound (SMILES): Cn1cc(C(Nc2ccccc2)c2ccccc2Cl)c2ccccc21
InChIKey: YRXMYKUYMUGZIR-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of CMV-VDR expressed in human HEK293T cells assessed as inhibition of 1,25-(OH)2D3-induced CYP24A1 promoter transcription after 16 hrs by luciferase reporter assay
Measurement: IC50 > 70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 346.86, ALogP 6.03, HBA 2, HBD 1, PSA 16.96, QED 0.48
Compound (SMILES): Clc1ccccc1C(Nc1ccccc1)c1c[nH]c2ccccc12
InChIKey: QACDMNBMSITDOR-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of CMV-VDR expressed in human HEK293T cells assessed as inhibition of 1,25-(OH)2D3-induced CYP24A1 promoter transcription after 16 hrs by luciferase reporter assay
Measurement: IC50 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 332.83, ALogP 6.02, HBA 1, HBD 2, PSA 27.82, QED 0.47
Compound (SMILES): Cc1[nH]c2ccccc2c1C(Sc1ccccc1)c1ccccc1Cl
InChIKey: YUPCEFFCHQWZDR-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Inhibition of CMV-VDR expressed in human HEK293T cells assessed as inhibition of 1,25-(OH)2D3-induced CYP24A1 promoter transcription after 16 hrs by luciferase reporter assay
Measurement: IC50 > 70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 363.91, ALogP 7.01, HBA 1, HBD 1, PSA 15.79, QED 0.39
Compound (SMILES): Cn1cc2c(nc(NC(=O)NC3CCNCC3)n3nc(-c4ccco4)nc23)n1
InChIKey: QLHXAPRRXSENQQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation counter
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 381.4, ALogP 1.14, HBA 9, HBD 3, PSA 127.2, QED 0.49
Compound (SMILES): CN1CCC(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)CC1
InChIKey: WOZSWFRDVYBRCX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation counter
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 395.43, ALogP 1.49, HBA 9, HBD 2, PSA 118.41, QED 0.54
Compound (SMILES): CCCN1CCC(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)CC1
InChIKey: AOPPYLPJMVDJIR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation counter
Measurement: Ki = 2794 nM (pChEMBL 5.550000190734863)
Descriptors: MW 423.48, ALogP 2.27, HBA 9, HBD 2, PSA 118.41, QED 0.51
Compound (SMILES): C=CCN1CCC(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)CC1
InChIKey: SHEGXBQWTASRIG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation counter
Measurement: Ki = 3357 nM (pChEMBL 5.46999979019165)
Descriptors: MW 421.47, ALogP 2.04, HBA 9, HBD 2, PSA 118.41, QED 0.47
Compound (SMILES): C#CCN1CCC(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)CC1
InChIKey: OLHZYTQXINHKKZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation counter
Measurement: Ki = 802 nM (pChEMBL 6.099999904632568)
Descriptors: MW 419.45, ALogP 1.49, HBA 9, HBD 2, PSA 118.41, QED 0.48
Compound (SMILES): Cl.Cn1cc2c(nc(NC(=O)NC3CCN(CC4CCCCC4)CC3)n3nc(-c4ccco4)nc23)n1
InChIKey: WALOLHHHMAIRRS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation counter
Measurement: Ki = 3408 nM (pChEMBL 5.46999979019165)
Descriptors: MW 477.57, ALogP 3.44, HBA 9, HBD 2, PSA 118.41, QED 0.45
Compound (SMILES): Cn1cc2c(nc(NC(=O)NC3CCN(Cc4ccccc4)CC3)n3nc(-c4ccco4)nc23)n1
InChIKey: OLGKBROKZWGHDW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation counter
Measurement: Ki = 703 nM (pChEMBL 6.150000095367432)
Descriptors: MW 471.53, ALogP 3.06, HBA 9, HBD 2, PSA 118.41, QED 0.4
Compound (SMILES): Cn1cc2c(nc(NC(=O)NC3CCN(Cc4ccc(F)cc4)CC3)n3nc(-c4ccco4)nc23)n1
InChIKey: AJJJMOCUIZAGGG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation counter
Measurement: Ki = 1049 nM (pChEMBL 5.980000019073486)
Descriptors: MW 489.52, ALogP 3.2, HBA 9, HBD 2, PSA 118.41, QED 0.39
Compound (SMILES): Cn1cc2c(nc(NC(=O)NC3CCN(Cc4ccc(Cl)cc4)CC3)n3nc(-c4ccco4)nc23)n1
InChIKey: CYGGZUHZUBBEKA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation counter
Measurement: Ki = 724 nM (pChEMBL 6.139999866485596)
Descriptors: MW 505.97, ALogP 3.71, HBA 9, HBD 2, PSA 118.41, QED 0.37
Compound (SMILES): Cc1ccc(CN2CCC(NC(=O)Nc3nc4nn(C)cc4c4nc(-c5ccco5)nn34)CC2)cc1
InChIKey: NQINUBQIGLPLLI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation counter
Measurement: Ki = 1478 nM (pChEMBL 5.829999923706055)
Descriptors: MW 485.55, ALogP 3.37, HBA 9, HBD 2, PSA 118.41, QED 0.39
Compound (SMILES): COc1ccc(CN2CCC(NC(=O)Nc3nc4nn(C)cc4c4nc(-c5ccco5)nn34)CC2)cc1
InChIKey: CGICUGKVZVFASU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation counter
Measurement: Ki = 1156 nM (pChEMBL 5.940000057220459)
Descriptors: MW 501.55, ALogP 3.07, HBA 10, HBD 2, PSA 127.64, QED 0.36
Compound (SMILES): Cn1cc2c(nc(NC(=O)NC3CCN(Cc4ccc(C#N)cc4)CC3)n3nc(-c4ccco4)nc23)n1
InChIKey: WLJHLZNFHMEDTP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation counter
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 496.54, ALogP 2.93, HBA 10, HBD 2, PSA 142.2, QED 0.38
Compound (SMILES): Cn1cc2c(nc(NC(=O)NC3CCN(Cc4ccc([N+](=O)[O-])cc4)CC3)n3nc(-c4ccco4)nc23)n1
InChIKey: FDCSDVKQACDISW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation counter
Measurement: Ki = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 516.52, ALogP 2.97, HBA 11, HBD 2, PSA 161.55, QED 0.26
Compound (SMILES): Cn1cc2c(nc(NC(=O)NC3CCN(Cc4cccnc4)CC3)n3nc(-c4ccco4)nc23)n1
InChIKey: KSQCZXMYYQTPPD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins by scintillation counter
Measurement: Ki = 1329 nM (pChEMBL 5.880000114440918)
Descriptors: MW 472.51, ALogP 2.45, HBA 10, HBD 2, PSA 131.3, QED 0.4