lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n([C@@H]3CCOC3)c2n1.Cl
InChIKey: AKHXNMQKPWCTAS-XFULWGLBSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgamma binding after 30 mins by scintillation proximity assay
Measurement: EC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 412.93, ALogP 3.17, HBA 7, HBD 0, PSA 59.31, QED 0.66
Compound (SMILES): CCN1CCN(c2nc(C)nc3c2nc(-c2ccccc2Cl)n3CC2CCOCC2)CC1.Cl
InChIKey: AGOHXRYBJHVPSH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgamma binding after 30 mins by scintillation proximity assay
Measurement: EC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 455.01, ALogP 4.02, HBA 7, HBD 0, PSA 59.31, QED 0.58
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(C3CCOCC3)c2n1.Cl
InChIKey: UBHKKVDJYFNWRM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human CB2 receptor expressed in CHO cells after 90 mins
Measurement: Ki = 40.3 nM (pChEMBL 7.389999866485596)
Descriptors: MW 426.95, ALogP 3.56, HBA 7, HBD 0, PSA 59.31, QED 0.64
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3C(F)(F)F)n(C3CCOCC3)c2n1.Cl
InChIKey: RKBMMCQSHOXMNV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgamma binding after 30 mins by scintillation proximity assay
Measurement: EC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 460.5, ALogP 3.92, HBA 7, HBD 0, PSA 59.31, QED 0.59
Compound (SMILES): CCN1CCN(c2nc(C)nc3c2nc(-c2ccccc2Cl)n3C)CC1.Cl
InChIKey: VIOVMOGXVLOXHD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in Sf9 cells assessed as stimulation of [35S]GTPgamma binding incubated for 15 mins prior to [35S]GTPgamma addition measured after 35 mins by scintillation proximity assay
Measurement: EC50 = 948 nM (pChEMBL 6.019999980926514)
Descriptors: MW 370.89, ALogP 3.13, HBA 6, HBD 0, PSA 50.08, QED 0.71
Compound (SMILES): CCN1CCN(c2nc(C)nc3[nH]c(-c4ccccc4Cl)nc23)CC1.Cl
InChIKey: ZLYKETWUOTZDCZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgamma binding after 30 mins by scintillation proximity assay
Measurement: EC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 356.86, ALogP 3.12, HBA 5, HBD 1, PSA 60.94, QED 0.78
Compound (SMILES): CCN1CCN(c2nc(C)nc3c2nc(-c2ccccc2Cl)n3CCOC)CC1.Cl
InChIKey: XWYYGTIRKGCPQP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgamma binding after 30 mins by scintillation proximity assay
Measurement: EC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 414.94, ALogP 3.24, HBA 7, HBD 0, PSA 59.31, QED 0.62
Compound (SMILES): CC(C)CC(=O)OC[C@H]1O[C@@H](n2cc(-c3cccc(S(N)(=O)=O)c3)nn2)[C@H](OC(=O)CC(C)C)[C@@H](OC(=O)CC(C)C)[C@@H]1OC(=O)CC(C)C
InChIKey: SVFNENPBKANKCW-VQHOHFBQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 661 nM (pChEMBL 6.179999828338623)
Descriptors: MW 722.86, ALogP 3.95, HBA 14, HBD 1, PSA 205.3, QED 0.19
Compound (SMILES): CCCCC(=O)OC[C@H]1O[C@@H](n2cc(-c3cccc(S(N)(=O)=O)c3)nn2)[C@H](OC(=O)CCCC)[C@@H](OC(=O)CCCC)[C@@H]1OC(=O)CCCC
InChIKey: HYPUCEMBDNDVQU-VQHOHFBQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 722.86, ALogP 4.53, HBA 14, HBD 1, PSA 205.3, QED 0.15
Compound (SMILES): CCCC(=O)OC[C@H]1O[C@@H](n2cc(-c3cccc(S(N)(=O)=O)c3)nn2)[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@@H]1OC(=O)CCC
InChIKey: FMWVEUQSXVRCFQ-NRCRZUOTSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 666.75, ALogP 2.97, HBA 14, HBD 1, PSA 205.3, QED 0.2
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](n2cc(-c3cccc(S(N)(=O)=O)c3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: UYNIYVDORHVSTA-QMCAAQAGSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 554.53, ALogP -0.15, HBA 14, HBD 1, PSA 205.3, QED 0.33
Compound (SMILES): CCC(=O)OC[C@H]1O[C@@H](n2cc(-c3cccc(S(N)(=O)=O)c3)nn2)[C@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@@H]1OC(=O)CC
InChIKey: JILXNVFTERDRCZ-ABNLYDASSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 610.64, ALogP 1.41, HBA 14, HBD 1, PSA 205.3, QED 0.27
Compound (SMILES): NS(=O)(=O)c1cccc(-c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn2)c1
InChIKey: FONJWGKYSXVPEY-RKQHYHRCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 621 nM (pChEMBL 6.210000038146973)
Descriptors: MW 386.39, ALogP -2.44, HBA 10, HBD 5, PSA 181.02, QED 0.38
Compound (SMILES): CC(C)CC(=O)OC[C@H]1O[C@@H](n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(=O)CC(C)C)[C@@H](OC(=O)CC(C)C)[C@@H]1OC(=O)CC(C)C
InChIKey: UFOZVEWEFIWWML-VQHOHFBQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 722.86, ALogP 3.95, HBA 14, HBD 1, PSA 205.3, QED 0.19
Compound (SMILES): CCCCC(=O)OC[C@H]1O[C@@H](n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(=O)CCCC)[C@@H](OC(=O)CCCC)[C@@H]1OC(=O)CCCC
InChIKey: WJEBDIQNCFVULI-VQHOHFBQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 573 nM (pChEMBL 6.239999771118164)
Descriptors: MW 722.86, ALogP 4.53, HBA 14, HBD 1, PSA 205.3, QED 0.15
Compound (SMILES): CCCC(=O)OC[C@H]1O[C@@H](n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@@H]1OC(=O)CCC
InChIKey: XDLCONKAGDFVRD-NRCRZUOTSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 76.3 nM (pChEMBL 7.119999885559082)
Descriptors: MW 666.75, ALogP 2.97, HBA 14, HBD 1, PSA 205.3, QED 0.2
Compound (SMILES): CCC(=O)OC[C@H]1O[C@@H](n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@@H]1OC(=O)CC
InChIKey: PEHMSVFCQGHWGR-ABNLYDASSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 71.1 nM (pChEMBL 7.150000095367432)
Descriptors: MW 610.64, ALogP 1.41, HBA 14, HBD 1, PSA 205.3, QED 0.27
Compound (SMILES): O=C(Oc1cccc(F)c1OC(=O)c1cccc(O)c1)c1cccc(O)c1
InChIKey: FRSWCCBXIHFKKY-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of the Glucose Transporter (GLUT3, SLC2A3) as assessed by a FRET based flow cytometry assay using a genetically-encoded biosensor for measuring free glucose (FLII12Pglu-700uDelta6) in HEK293 JumpIN TRex SLC2A3 WT-OE cells (PubChem AID: 1794827)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.32, ALogP 3.68, HBA 6, HBD 2, PSA 93.06, QED 0.54
Compound (SMILES): NS(=O)(=O)NC[C@H]1COc2cc(Cl)ccc2O1
InChIKey: KXSAIQPPGSSNKX-ZETCQYMHSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Inhibition of rat Cav2.2-mediated calcium flux expressed in HEK cells by FDSS assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 278.72, ALogP 0.27, HBA 4, HBD 2, PSA 90.65, QED 0.83
Compound (SMILES): Fc1ccccc1[C@H](Nc1nnc(-c2c[nH]c3ncccc23)o1)C1CC1
InChIKey: YFZAJIBGNYMWBT-MRXNPFEDSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7-mediated MCM2 phosphorylation at Ser53 in human HCT116 cells after 14 hrs by immunostaining assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 349.37, ALogP 4.32, HBA 5, HBD 2, PSA 79.63, QED 0.56
Compound (SMILES): Fc1ncccc1[C@H](Nc1nnc(-c2c[nH]c3ncccc23)o1)C1CC1
InChIKey: LNXSSTKGTQNUBH-CQSZACIVSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7-mediated MCM2 phosphorylation at Ser53 in human HCT116 cells after 14 hrs by immunostaining assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 350.36, ALogP 3.71, HBA 6, HBD 2, PSA 92.52, QED 0.53
Compound (SMILES): Fc1cnccc1[C@H](Nc1nnc(-c2c[nH]c3ncccc23)o1)C1CC1
InChIKey: RYHDTMIFZDAZSM-OAHLLOKOSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7-mediated MCM2 phosphorylation at Ser53 in human HCT116 cells after 14 hrs by immunostaining assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 350.36, ALogP 3.71, HBA 6, HBD 2, PSA 92.52, QED 0.57
Compound (SMILES): Fc1ccccc1[C@H](Nc1nnc(-c2c[nH]c3ncncc23)o1)C1CC1
InChIKey: VWWJMBYBXMDFAV-OAHLLOKOSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7-mediated MCM2 phosphorylation at Ser53 in human HCT116 cells after 14 hrs by immunostaining assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 350.36, ALogP 3.71, HBA 6, HBD 2, PSA 92.52, QED 0.57
Compound (SMILES): Fc1ccc2c(-c3nnc(N[C@@H](c4cccnc4F)C4CC4)o3)c[nH]c2n1
InChIKey: OIBUTVCVLWVDLE-CQSZACIVSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7-mediated MCM2 phosphorylation at Ser53 in human HCT116 cells after 14 hrs by immunostaining assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 368.35, ALogP 3.85, HBA 6, HBD 2, PSA 92.52, QED 0.52
Compound (SMILES): Fc1cnc2[nH]cc(-c3nnc(N[C@@H](c4cccnc4F)C4CC4)o3)c2c1
InChIKey: KSGGOJKIGSSSBJ-CQSZACIVSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7-mediated MCM2 phosphorylation at Ser53 in human HCT116 cells after 14 hrs by immunostaining assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 368.35, ALogP 3.85, HBA 6, HBD 2, PSA 92.52, QED 0.52
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(N3CCCC3)cc2o1
InChIKey: MWVKLRSIDOXBSE-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK-2 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 429.53, ALogP 3.86, HBA 8, HBD 2, PSA 98.03, QED 0.51
Compound (SMILES): COc1ccc(/C=C2\COc3cc(OCCCCCNc4c5c(nc6ccccc46)CCCC5)ccc3C2=O)cc1
InChIKey: SKUMQRLMZICTHQ-NJNXFGOHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman method
Measurement: IC50 = 78.3 nM (pChEMBL 7.110000133514404)
Descriptors: MW 548.68, ALogP 7.44, HBA 6, HBD 1, PSA 69.68, QED 0.16
Compound (SMILES): COc1ccc(/C=C2\COc3cc(OCCCCCCNc4c5c(nc6ccccc46)CCCC5)ccc3C2=O)cc1
InChIKey: CBIYVBDPTVOIOY-XTCLZLMSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman method
Measurement: IC50 = 67.9 nM (pChEMBL 7.170000076293945)
Descriptors: MW 562.71, ALogP 7.83, HBA 6, HBD 1, PSA 69.68, QED 0.15
Compound (SMILES): COc1ccc(/C=C2\COc3cc(OCCCCCCCCNc4c5c(nc6ccccc46)CCCC5)ccc3C2=O)cc1
InChIKey: NJHSCOWKTJHWBT-ZZIIXHQDSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman method
Measurement: IC50 = 68.5 nM (pChEMBL 7.159999847412109)
Descriptors: MW 590.76, ALogP 8.61, HBA 6, HBD 1, PSA 69.68, QED 0.12
Compound (SMILES): O=C1/C(=C/c2ccc(F)cc2)COc2cc(OCCCCCCNc3c4c(nc5ccccc35)CCCC4)ccc21
InChIKey: UEPKIBDCMASFAW-NJNXFGOHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman method
Measurement: IC50 = 70.1 nM (pChEMBL 7.150000095367432)
Descriptors: MW 550.67, ALogP 7.96, HBA 5, HBD 1, PSA 60.45, QED 0.16
Compound (SMILES): Fc1cccc2c1nc(OCC1CCN(CCC(F)(F)F)CC1)c1cccnc12
InChIKey: RVXJKDQROPYYOF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human 5HT3
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 407.41, ALogP 4.97, HBA 4, HBD 0, PSA 38.25, QED 0.44
Compound (SMILES): Fc1cccc2c1nc(OCC1CCN(CCCC(F)(F)F)CC1)c1cccnc12
InChIKey: YKBQHBXRXWGQIZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human 5HT3
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 421.44, ALogP 5.36, HBA 4, HBD 0, PSA 38.25, QED 0.4
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CC(=O)N2CCN(Cc3ccccc3)CC2)n(C)c1=O
InChIKey: KUCXCLPKUCFKMU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 451.53, ALogP -0.01, HBA 9, HBD 0, PSA 88.61, QED 0.55
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)n(C)c1=O
InChIKey: FKIJMUDYCDUOJJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatum
Measurement: Ki = 9420 nM (pChEMBL 5.03000020980835)
Descriptors: MW 485.98, ALogP 0.64, HBA 9, HBD 0, PSA 88.61, QED 0.54
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CC(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)n(C)c1=O
InChIKey: DEWDJOBRWGPMKT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 519.53, ALogP 1.01, HBA 9, HBD 0, PSA 88.61, QED 0.51
Compound (SMILES): COc1ccc(CN2CCN(C(=O)CN3CCCn4c3nc3c4c(=O)n(C)c(=O)n3C)CC2)cc1
InChIKey: BMCSVQCKWOUDJS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatum
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 481.56, ALogP 0, HBA 10, HBD 0, PSA 97.84, QED 0.51
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3CC(=O)N2CCN(c3ccccc3)CC2)n(CCC)c1=O
InChIKey: VLOSKRNZLBIYOF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatum
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 493.61, ALogP 1.74, HBA 9, HBD 0, PSA 88.61, QED 0.5
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)n(CCC)c1=O
InChIKey: CQFFFMTXTUSFSI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 528.06, ALogP 2.39, HBA 9, HBD 0, PSA 88.61, QED 0.47
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3CC(=O)N2CCN(Cc3ccccc3)CC2)n(CCC)c1=O
InChIKey: RVMWPRIDRXKPBW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatum
Measurement: Ki = 8220 nM (pChEMBL 5.079999923706055)
Descriptors: MW 507.64, ALogP 1.73, HBA 9, HBD 0, PSA 88.61, QED 0.46
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3CC(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)n(CCC)c1=O
InChIKey: SDTCAQIWCVJING-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 575.64, ALogP 2.75, HBA 9, HBD 0, PSA 88.61, QED 0.41
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3CC(=O)N2CCN(Cc3ccc(OC)cc3)CC2)n(CCC)c1=O
InChIKey: VMSSHNWOIUEKHM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatum
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 537.67, ALogP 1.74, HBA 10, HBD 0, PSA 97.84, QED 0.41
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3CCC(=O)N2CCN(c3ccccc3)CC2)n(CCC)c1=O
InChIKey: JBAWSYXSRAJCNM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatum
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 507.64, ALogP 2.13, HBA 9, HBD 0, PSA 88.61, QED 0.46
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3CCC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)n(CCC)c1=O
InChIKey: MWTMYRQCVAZQKO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 556.11, ALogP 2.78, HBA 9, HBD 0, PSA 88.61, QED 0.4
Compound (SMILES): CCn1c(=O)c2c(nc3n2CCCN3c2cccc(OC)c2)n(CC)c1=O
InChIKey: LVJZGUGUGLKALQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 369.43, ALogP 1.95, HBA 8, HBD 0, PSA 74.29, QED 0.7
Compound (SMILES): CCn1c(=O)c2c(nc3n2CCCN3CCc2ccccc2OC)n(CC)c1=O
InChIKey: PPRZHNSRMLLZKK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 397.48, ALogP 1.86, HBA 8, HBD 0, PSA 74.29, QED 0.63
Compound (SMILES): CCn1c(=O)c2c(nc3n2CCCN3CCc2cccc(OC)c2)n(CC)c1=O
InChIKey: AEBWPOSDBZMZEE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatum
Measurement: Ki = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 397.48, ALogP 1.86, HBA 8, HBD 0, PSA 74.29, QED 0.63
Compound (SMILES): CCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OC)cc2)n(CC)c1=O
InChIKey: PHUMLXXVWRRNNU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 397.48, ALogP 1.86, HBA 8, HBD 0, PSA 74.29, QED 0.63
Compound (SMILES): CCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OC)c(OC)c2)n(CC)c1=O
InChIKey: NPULWNSWLMOQMW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 427.51, ALogP 1.87, HBA 9, HBD 0, PSA 83.52, QED 0.57
Compound (SMILES): CCn1c(=O)c2c(nc3n2CCCN3CCc2cc(OC)c(OC)c(OC)c2)n(CC)c1=O
InChIKey: MTVWPIKSKRYWRM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatum
Measurement: Ki = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 457.53, ALogP 1.88, HBA 10, HBD 0, PSA 92.75, QED 0.51
Compound (SMILES): CCn1c(=O)c2c(nc3n2CCCN3C2CCCCC2)n(CC)c1=O
InChIKey: RTDGYMYGKPIVNI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 345.45, ALogP 1.94, HBA 7, HBD 0, PSA 65.06, QED 0.85
Compound (SMILES): CCn1c(=O)c2c(nc3n2CCCN3CCN2CCCCC2)n(CC)c1=O
InChIKey: SACMGJBJYOQXHB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatum
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 374.49, ALogP 1.1, HBA 8, HBD 0, PSA 68.3, QED 0.78
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3c2cccc(Cl)c2)n(C)c1=O
InChIKey: ATFPJVIIIFNWBP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 345.79, ALogP 1.63, HBA 7, HBD 0, PSA 65.06, QED 0.67
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3c2ccc(Cl)cc2)n(C)c1=O
InChIKey: DGUXGRPTASYBFA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 345.79, ALogP 1.63, HBA 7, HBD 0, PSA 65.06, QED 0.67
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3c2ccc(Cl)c(Cl)c2)n(C)c1=O
InChIKey: RJKUSJUUVVMMMY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 380.24, ALogP 2.28, HBA 7, HBD 0, PSA 65.06, QED 0.65
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3c2cc(Cl)cc(Cl)c2)n(C)c1=O
InChIKey: WRPMRWOBRNCHOJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatum
Measurement: Ki = 5540 nM (pChEMBL 5.260000228881836)
Descriptors: MW 380.24, ALogP 2.28, HBA 7, HBD 0, PSA 65.06, QED 0.65
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3Cc2ccc(Cl)c(Cl)c2)n(C)c1=O
InChIKey: XKLZYWHDWOKHAZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 394.26, ALogP 2.15, HBA 7, HBD 0, PSA 65.06, QED 0.67
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3Cc2cc(Cl)cc(Cl)c2)n(C)c1=O
InChIKey: ZHFFQAOQHPYQBL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 394.26, ALogP 2.15, HBA 7, HBD 0, PSA 65.06, QED 0.67
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCc2cccc(Cl)c2)n(C)c1=O
InChIKey: SZYMIXUSFLOHHB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 373.84, ALogP 1.54, HBA 7, HBD 0, PSA 65.06, QED 0.7
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCc2ccc(Cl)c(Cl)c2)n(C)c1=O
InChIKey: VLOOMVYYAMOVKO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 408.29, ALogP 2.19, HBA 7, HBD 0, PSA 65.06, QED 0.67
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CC(=O)N2CCN(c3ccccc3)CC2)n(C)c1=O
InChIKey: JOGQAQJIYJZZIR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 437.5, ALogP -0.01, HBA 9, HBD 0, PSA 88.61, QED 0.57
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)n(C)c1=O
InChIKey: OAGXGJQRRLTTRC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 471.95, ALogP 0.65, HBA 9, HBD 0, PSA 88.61, QED 0.56
Compound (SMILES): Clc1ccccc1N1CCN(CCc2ccccc2)CC1
InChIKey: GPLJHNLLDGQNDU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from dopamine transporter in rat striatum after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 300.83, ALogP 3.7, HBA 2, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): Clc1ccc(N2CCN(CCc3ccccc3)CC2)cc1
InChIKey: DGNMYXGLQJVLLI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from dopamine transporter in rat striatum after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 300.83, ALogP 3.7, HBA 2, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): Clc1ccccc1N1CCN(CCCc2ccccc2)CC1
InChIKey: WGGWRKFUAXNQEF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from dopamine transporter in rat striatum after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 314.86, ALogP 4.09, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3Cc2ccccc2)n(C)c1=O
InChIKey: AXFIBHMJKBPZTM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor
Measurement: Ki = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 349.39, ALogP 0.94, HBA 7, HBD 0, PSA 65.06, QED 0.66
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3Cc2ccccc2OC)n(C)c1=O
InChIKey: JPSHMMIAEATEIY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 379.42, ALogP 0.95, HBA 8, HBD 0, PSA 74.29, QED 0.63
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3Cc2cccc(OC)c2)n(C)c1=O
InChIKey: JOAYKSVANSXOGH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 379.42, ALogP 0.95, HBA 8, HBD 0, PSA 74.29, QED 0.63
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3Cc2ccc(OC)cc2)n(C)c1=O
InChIKey: IBNPMFWURGXLHD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 379.42, ALogP 0.95, HBA 8, HBD 0, PSA 74.29, QED 0.63
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3Cc2cccnc2)n(C)c1=O
InChIKey: VGXFESCMULLWNQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatum
Measurement: Ki = 6220 nM (pChEMBL 5.210000038146973)
Descriptors: MW 350.38, ALogP 0.34, HBA 8, HBD 0, PSA 77.95, QED 0.64
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3Cc2cccs2)n(C)c1=O
InChIKey: AGZVWXGMVQOACX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor
Measurement: Ki = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 355.42, ALogP 1, HBA 8, HBD 0, PSA 65.06, QED 0.66
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3CCc2ccccc2)n(C)c1=O
InChIKey: JPWWLARJGBYSLT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatum
Measurement: Ki = 827 nM (pChEMBL 6.079999923706055)
Descriptors: MW 363.42, ALogP 0.98, HBA 7, HBD 0, PSA 65.06, QED 0.65
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(O)cc2)n(C)c1=O
InChIKey: WXFOODWTBXEZGF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatum
Measurement: Ki = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 379.42, ALogP 0.69, HBA 8, HBD 1, PSA 85.29, QED 0.67
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OC)cc2)n(C)c1=O
InChIKey: POSAETBGNVHIOB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatum
Measurement: Ki = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 393.45, ALogP 0.99, HBA 8, HBD 0, PSA 74.29, QED 0.6
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3CCc2cc(OC)c(OC)c(OC)c2)n(C)c1=O
InChIKey: MBNOCJYUIBWAQP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatum
Measurement: Ki = 723 nM (pChEMBL 6.139999866485596)
Descriptors: MW 453.5, ALogP 1.01, HBA 10, HBD 0, PSA 92.75, QED 0.49
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3CCc2cccs2)n(C)c1=O
InChIKey: ITEITABOOPXFSB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatum
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 369.45, ALogP 1.04, HBA 8, HBD 0, PSA 65.06, QED 0.64
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3C2CCC2)n(C)c1=O
InChIKey: VIELPDBTJAVHAX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatum
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 313.36, ALogP 0.29, HBA 7, HBD 0, PSA 65.06, QED 0.75
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3C2CCCCC2)n(C)c1=O
InChIKey: LSVIGDGSTBSSRY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatum
Measurement: Ki = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 341.42, ALogP 1.07, HBA 7, HBD 0, PSA 65.06, QED 0.77
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3CC2CCCO2)n(C)c1=O
InChIKey: WQKHTVIZZFNQSY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatum
Measurement: Ki = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 343.39, ALogP -0.08, HBA 8, HBD 0, PSA 74.29, QED 0.73
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3CC2CCCCC2)n(C)c1=O
InChIKey: JGAXLZVTNMDVRB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatum
Measurement: Ki = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 355.44, ALogP 1.32, HBA 7, HBD 0, PSA 65.06, QED 0.78
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3C2CCN(Cc3ccccc3)CC2)n(C)c1=O
InChIKey: ZGNSJTKYFPAARE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatum
Measurement: Ki = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 432.53, ALogP 1.4, HBA 8, HBD 0, PSA 68.3, QED 0.58
Compound (SMILES): CCn1c(=O)c2c(nc3n2CCCN3c2ccc(F)cc2)n(CC)c1=O
InChIKey: ODHTZSWVQCWNPJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatum
Measurement: Ki = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 357.39, ALogP 2.08, HBA 7, HBD 0, PSA 65.06, QED 0.72
Compound (SMILES): CCn1c(=O)c2c(nc3n2CCCN3c2ccc(O)cc2)n(CC)c1=O
InChIKey: QXTXSAISAPWLPF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 355.4, ALogP 1.65, HBA 8, HBD 1, PSA 85.29, QED 0.77
Compound (SMILES): Cn1c(=O)c2[nH]c([C@]34C[C@@H]5C[C@H](C[C@H]3C5)C4)nc2n(C)c1=O
InChIKey: JNILKZBFDIKTIT-IOOBAMJDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to rat adenosine A1 receptor
Measurement: Ki = 0.124 nM (pChEMBL 9.90999984741211)
Descriptors: MW 300.36, ALogP 1.04, HBA 5, HBD 1, PSA 72.68, QED 0.85
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3c2ccc(F)cc2)n(C)c1=O
InChIKey: XXGJQSLIDOPLEK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX-2 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 329.33, ALogP 1.11, HBA 7, HBD 0, PSA 65.06, QED 0.67
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3c2ccc(F)cc2)n(C)c1=O
InChIKey: DIUGFASVSFQUSJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatum
Measurement: Ki = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 353.36, ALogP 1.21, HBA 7, HBD 0, PSA 65.06, QED 0.65
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3c2cccc(OC)c2)n(C)c1=O
InChIKey: LLHBPYMLCGCMOU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatum
Measurement: Ki = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 365.39, ALogP 1.08, HBA 8, HBD 0, PSA 74.29, QED 0.65
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3c2cccc(Br)c2)n(C)c1=O
InChIKey: QCNBBPGRAQMBJB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatum
Measurement: Ki = 932 nM (pChEMBL 6.03000020980835)
Descriptors: MW 414.26, ALogP 1.83, HBA 7, HBD 0, PSA 65.06, QED 0.6
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3c2cc(OC)cc(OC)c2)n(C)c1=O
InChIKey: HDWCQZONLVDJQX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatum
Measurement: Ki = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 395.42, ALogP 1.09, HBA 9, HBD 0, PSA 83.52, QED 0.62
Compound (SMILES): C#CCn1c(=O)c2c(nc3n2CCCN3c2ccc(C(C)C)cc2)n(C)c1=O
InChIKey: JEAZQBXVMIQRBV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 377.45, ALogP 2.2, HBA 7, HBD 0, PSA 65.06, QED 0.66
Compound (SMILES): O=C(O)c1cc(C(F)(F)F)ccc1N1CC[C@H](OCc2ccccn2)C1
InChIKey: NBGRERFNOKZQLO-AWEZNQCLSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P06858
Assay: Inhibition of recombinant human lipoprotein lipase using bis-BODIPY-FL C11-PC as substrate preincubated for 30 mins followed by substrate addition by FELA method
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 366.34, ALogP 3.59, HBA 4, HBD 1, PSA 62.66, QED 0.88
Compound (SMILES): O=C(O)c1cc(C(F)(F)F)ccc1N1CC[C@H](OCc2ccc(F)cn2)C1
InChIKey: JQJOSZDFOQAZBZ-AWEZNQCLSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of recombinant human endothelial lipase using bis-BODIPY-FL C11-PC as substrate preincubated for 30 mins followed by substrate addition by FELA method
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 384.33, ALogP 3.73, HBA 4, HBD 1, PSA 62.66, QED 0.8
Compound (SMILES): O=C(O)c1cc(C(F)(F)F)ccc1N1CC[C@H](OCc2ncccc2F)C1
InChIKey: CSXBQYDHJOFYLI-LBPRGKRZSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of recombinant human endothelial lipase using bis-BODIPY-FL C11-PC as substrate preincubated for 30 mins followed by substrate addition by FELA method
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 384.33, ALogP 3.73, HBA 4, HBD 1, PSA 62.66, QED 0.8
Compound (SMILES): O=C(O)c1cc(C(F)(F)F)ccc1N1CC[C@H](OCc2cncc(F)c2)C1
InChIKey: JZCMITUYTDQFCX-AWEZNQCLSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of recombinant human endothelial lipase using bis-BODIPY-FL C11-PC as substrate preincubated for 30 mins followed by substrate addition by FELA method
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 384.33, ALogP 3.73, HBA 4, HBD 1, PSA 62.66, QED 0.8
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1c(N)cc(Cl)cc1Cl
InChIKey: MKBMFZOEUDKVGZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of TAMRA-labeled dexamethasone from glucocorticoid receptor (unknown origin) by fluorescence polarization competitive binding assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 398.32, ALogP 3.97, HBA 3, HBD 3, PSA 87.98, QED 0.57
Compound (SMILES): Nc1cc(Cl)cc(Cl)c1S(=O)(=O)NC(Cc1c[nH]c2ccccc12)C(F)(F)F
InChIKey: DCRMRSLJFCGKKG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of TAMRA-labeled dexamethasone from glucocorticoid receptor (unknown origin) by fluorescence polarization competitive binding assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 452.29, ALogP 4.51, HBA 3, HBD 3, PSA 87.98, QED 0.5
Compound (SMILES): O=S(=O)(NC(Cc1c[nH]c2ccccc12)C(F)(F)F)c1c(Cl)cc(Cl)cc1Cl
InChIKey: XYFAXIKXGILQET-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of TAMRA-labeled dexamethasone from glucocorticoid receptor (unknown origin) by fluorescence polarization competitive binding assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 471.71, ALogP 5.58, HBA 2, HBD 2, PSA 61.96, QED 0.51
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(F)(F)F)c(C)c1
InChIKey: RBUVZQPMAIWWCG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of TAMRA-labeled dexamethasone from glucocorticoid receptor (unknown origin) by fluorescence polarization competitive binding assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 410.46, ALogP 4.55, HBA 2, HBD 2, PSA 61.96, QED 0.65
Compound (SMILES): CC(C)(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1c(N)cc(Cl)cc1Cl
InChIKey: FGWOYLFOCSKTSC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of TAMRA-labeled dexamethasone from glucocorticoid receptor (unknown origin) by fluorescence polarization competitive binding assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 412.34, ALogP 4.36, HBA 3, HBD 3, PSA 87.98, QED 0.54
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC(Cc2c[nH]c3cccc(C)c23)C(F)(F)F)c(C)c1
InChIKey: OWWJZAKLVDXCMD-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of TAMRA-labeled dexamethasone from glucocorticoid receptor (unknown origin) by fluorescence polarization competitive binding assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 424.49, ALogP 4.85, HBA 2, HBD 2, PSA 61.96, QED 0.61
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC(Cc2c[nH]c3ccc(C)cc23)C(F)(F)F)c(C)c1
InChIKey: UDQPQRQPOLSCKG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of TAMRA-labeled dexamethasone from glucocorticoid receptor (unknown origin) by fluorescence polarization competitive binding assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 424.49, ALogP 4.85, HBA 2, HBD 2, PSA 61.96, QED 0.61
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC(Cc2c[nH]c3cc(C)ccc23)C(F)(F)F)c(C)c1
InChIKey: CVFDJBVNXZCLBL-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of TAMRA-labeled dexamethasone from glucocorticoid receptor (unknown origin) by fluorescence polarization competitive binding assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 424.49, ALogP 4.85, HBA 2, HBD 2, PSA 61.96, QED 0.61
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC(Cc2c[nH]c3c(C)cccc23)C(F)(F)F)c(C)c1
InChIKey: HMYGXGUMESBWOB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of TAMRA-labeled dexamethasone from glucocorticoid receptor (unknown origin) by fluorescence polarization competitive binding assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 424.49, ALogP 4.85, HBA 2, HBD 2, PSA 61.96, QED 0.61
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC(Cc2c[nH]c3ccc(C#N)cc23)C(F)(F)F)c(C)c1
InChIKey: JKBQDIAWGDKQHW-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to mineralocorticoid receptor (unknown origin) by fluorescence polarization competitive binding assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 435.47, ALogP 4.42, HBA 3, HBD 2, PSA 85.75, QED 0.62
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC(Cc2c[nH]c3cc(C#N)ccc23)C(F)(F)F)c(C)c1
InChIKey: FDMHMFIRHWCKNN-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of TAMRA-labeled dexamethasone from glucocorticoid receptor (unknown origin) by fluorescence polarization competitive binding assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 435.47, ALogP 4.42, HBA 3, HBD 2, PSA 85.75, QED 0.62
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC(Cc2c[nH]c3c(C#N)cccc23)C(F)(F)F)c(C)c1
InChIKey: NHIKVVXPLBWTNX-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of TAMRA-labeled dexamethasone from glucocorticoid receptor (unknown origin) by fluorescence polarization competitive binding assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 435.47, ALogP 4.42, HBA 3, HBD 2, PSA 85.75, QED 0.62
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC(Cc2c[nH]c3c(C#N)cc(C)cc23)C(F)(F)F)c(C)c1
InChIKey: CEOIQIXVRWVLBN-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of TAMRA-labeled dexamethasone from glucocorticoid receptor (unknown origin) by fluorescence polarization competitive binding assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 449.5, ALogP 4.73, HBA 3, HBD 2, PSA 85.75, QED 0.59
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC(Cn2ccc3ccccc32)C(F)(F)F)c(C)c1
InChIKey: NXRVYSZNJVQSEI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of TAMRA-labeled dexamethasone from glucocorticoid receptor (unknown origin) by fluorescence polarization competitive binding assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 410.46, ALogP 4.48, HBA 3, HBD 1, PSA 51.1, QED 0.67
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC(Cn2ccc3ncccc32)C(F)(F)F)c(C)c1
InChIKey: DGELEWLFMTZTAW-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to mineralocorticoid receptor (unknown origin) by fluorescence polarization competitive binding assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 411.45, ALogP 3.87, HBA 4, HBD 1, PSA 63.99, QED 0.69
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC(Cn2cc(C#N)c3ccccc32)C(F)(F)F)c(C)c1
InChIKey: CPXLOFOGNURDFC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of TAMRA-labeled dexamethasone from glucocorticoid receptor (unknown origin) by fluorescence polarization competitive binding assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 435.47, ALogP 4.35, HBA 4, HBD 1, PSA 74.89, QED 0.65
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC(Cn2ccc3c(C#N)cccc32)C(F)(F)F)c(C)c1
InChIKey: DUZBBWARHFOMBJ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of TAMRA-labeled dexamethasone from glucocorticoid receptor (unknown origin) by fluorescence polarization competitive binding assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 435.47, ALogP 4.35, HBA 4, HBD 1, PSA 74.89, QED 0.65
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC(CNc2ccccc2)C(F)(F)F)c(C)c1
InChIKey: PVUYPBAPWIWFAJ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of TAMRA-labeled dexamethasone from glucocorticoid receptor (unknown origin) by fluorescence polarization competitive binding assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 386.44, ALogP 3.93, HBA 3, HBD 2, PSA 58.2, QED 0.79
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC(COc2ccccc2)C(F)(F)F)c(C)c1
InChIKey: IFNZOVIDIOXFMG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of TAMRA-labeled dexamethasone from glucocorticoid receptor (unknown origin) by fluorescence polarization competitive binding assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 387.42, ALogP 3.9, HBA 3, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NC(CSc2ccccc2)C(F)(F)F)c(C)c1
InChIKey: XZOCWBJVVFJEFU-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of TAMRA-labeled dexamethasone from glucocorticoid receptor (unknown origin) by fluorescence polarization competitive binding assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 403.49, ALogP 4.61, HBA 3, HBD 1, PSA 46.17, QED 0.72
Compound (SMILES): CC[C@@H](Cn1ccc2ccccc21)NS(=O)(=O)c1c(N)cc(Cl)cc1Cl
InChIKey: RXEIQMFFHIVGLD-AWEZNQCLSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to mineralocorticoid receptor (unknown origin) by fluorescence polarization competitive binding assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 412.34, ALogP 4.29, HBA 4, HBD 2, PSA 77.12, QED 0.59
Compound (SMILES): CC[C@@H](Cn1cc(C)c2ccccc21)NS(=O)(=O)c1c(N)cc(Cl)cc1Cl
InChIKey: HHJSGMINRSKVLO-AWEZNQCLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in HFF assessed as inhibition of IL-1-induced IL-6 production after 24 hrs
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 426.37, ALogP 4.6, HBA 4, HBD 2, PSA 77.12, QED 0.57