lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCNC[C@H]1O[C@@H](n2cnc3c(N[C@H]4C[C@H]5CC[C@H]4C5)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JHXHCVNDNQJLBH-AKFWKBCCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at adenosine A1 receptor assessed as inhibition of isoproterenol-stimulated cAMP accumulation in DDT1MF-2 cells
Measurement: IC50 = 4950 nM (pChEMBL 5.300000190734863)
Descriptors: MW 402.5, ALogP 1.05, HBA 9, HBD 4, PSA 117.35, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccccc1C#Cc1ccncc1
InChIKey: VNELCQYKANNPCF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immuno assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 257.31, ALogP 1.88, HBA 3, HBD 0, PSA 47.03, QED 0.73
Compound (SMILES): O=C(Nc1nc2ccccc2n2nc(-c3ccco3)nc12)c1ccco1
InChIKey: SZACFGFCZCXEEA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3]ZM241385 from human adenosine A2A receptor expressed in HeLa cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 345.32, ALogP 3.38, HBA 7, HBD 1, PSA 98.46, QED 0.54
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc2ccccc2n2nc(-c3ccco3)nc12
InChIKey: YNEQATXCSOTUFM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3]ZM241385 from human adenosine A2A receptor expressed in HeLa cells
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 369.38, ALogP 3.72, HBA 6, HBD 1, PSA 85.32, QED 0.52
Compound (SMILES): O=C(CCc1ccccc1)Nc1nc2ccccc2n2nc(-c3ccco3)nc12
InChIKey: GWCXAWLJUDTYNC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3]ZM241385 from human adenosine A2A receptor expressed in HeLa cells
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 383.41, ALogP 4.11, HBA 6, HBD 1, PSA 85.32, QED 0.49
Compound (SMILES): O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: WMBWREPUVVBILR-NQIIRXRSSA-N
Target: Enoyl-acyl-carrier protein reductase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D5
Assay: Inhibition of FabI
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 458.38, ALogP 2.23, HBA 11, HBD 8, PSA 197.37, QED 0.21
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@]23CCCN2C(=O)[C@H](C3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: WVGKDHMQHAQBNH-NAHOBKRNSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Displacement of [125I]Echistatin from human placental integrin alpha-V-beta-5 receptor
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 494.51, ALogP -3.93, HBA 7, HBD 8, PSA 235.91, QED 0.1
Compound (SMILES): CC(C)c1cc(Oc2c(I)cc(CC3NC(=O)NC3=O)cc2I)ccc1O
InChIKey: JWJXVEFUJLKBBT-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]T3 from human TRbeta receptor
Measurement: Kd = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 592.17, ALogP 4.27, HBA 4, HBD 3, PSA 87.66, QED 0.36
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc(CC3NC(=O)NC3=O)cc2Br)ccc1O
InChIKey: GDJGCPWBLBITAY-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Effect on human TRalpha transactivation activity in U2OS cells by luciferase reporter assay
Measurement: EC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 498.17, ALogP 4.58, HBA 4, HBD 3, PSA 87.66, QED 0.53
Compound (SMILES): N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
InChIKey: AUYYCJSJGJYCDS-LBPRGKRZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to recombinant PPARgamma LBD (unknown origin) by isothermal titration calorimetry
Measurement: Kd = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 650.98, ALogP 3.95, HBA 4, HBD 3, PSA 92.78, QED 0.43
Compound (SMILES): COC(=O)[C@H](Cc1ccc(-c2ccoc2)cc1)NC(=O)CCCCCCC(=O)NO
InChIKey: AZBZCKBWCUKVAZ-IBGZPJMESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of FLAG-tagged HDAC1 expressed in human 293T cells
Measurement: IC50 = 6350 nM (pChEMBL 5.199999809265137)
Descriptors: MW 416.47, ALogP 2.99, HBA 6, HBD 3, PSA 117.87, QED 0.21
Compound (SMILES): COC(=O)[C@H](Cc1ccc(-c2ccc3ccccc3c2)cc1)NC(=O)CCCCCCCC(=O)NO
InChIKey: CKSGUYGGVBFTEX-SANMLTNESA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of FLAG-tagged HDAC6 expressed in human 293T cells
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 490.6, ALogP 4.94, HBA 5, HBD 3, PSA 104.73, QED 0.14
Compound (SMILES): CC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)cc1
InChIKey: AEJNGEAONJHCIK-ZTFGCOKTSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 290.45, ALogP 4, HBA 2, HBD 2, PSA 40.46, QED 0.88
Compound (SMILES): CCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)cc1
InChIKey: FDSWUKCGXVVOCA-ATZDWAIDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor
Measurement: Ki = 1362 nM (pChEMBL 5.869999885559082)
Descriptors: MW 304.47, ALogP 4.39, HBA 2, HBD 2, PSA 40.46, QED 0.82
Compound (SMILES): COc1cc2ncnc(N3CC[C@@H](Oc4ccccc4OC(F)(F)F)C3)c2cc1OC
InChIKey: IEQOYZRPRRCNMO-CYBMUJFWSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A
Measurement: Ki = 739 nM (pChEMBL 6.130000114440918)
Descriptors: MW 435.4, ALogP 4.2, HBA 7, HBD 0, PSA 65.94, QED 0.57
Compound (SMILES): CS(=O)(=O)c1ccccc1C#Cc1cccnc1
InChIKey: RQNKLZMHVJIRLX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immuno assay
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 257.31, ALogP 1.88, HBA 3, HBD 0, PSA 47.03, QED 0.73
Compound (SMILES): CNC[C@H]1O[C@@H](n2cnc3c(N[C@H]4C[C@H]5CC[C@H]4C5)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ZAJZLMLVGGQYQT-ORJDIPHZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at adenosine A1 receptor assessed as inhibition of isoproterenol-stimulated cAMP accumulation in DDT1MF-2 cells
Measurement: IC50 = 867 nM (pChEMBL 6.059999942779541)
Descriptors: MW 374.45, ALogP 0.27, HBA 9, HBD 4, PSA 117.35, QED 0.59
Compound (SMILES): CS(=O)(=O)c1ccccc1C#Cc1ccccn1
InChIKey: KVZRFZQSUUZUIV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immuno assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 257.31, ALogP 1.88, HBA 3, HBD 0, PSA 47.03, QED 0.73
Compound (SMILES): Cc1cccnc1C#Cc1ccc(S(N)(=O)=O)cc1
InChIKey: UXYCXVOSKMVQHR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immuno assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 272.33, ALogP 1.44, HBA 3, HBD 1, PSA 73.05, QED 0.8
Compound (SMILES): c1coc(-c2nc3c(OCc4ccoc4)nc4ccccc4n3n2)c1
InChIKey: SSBDAIJNJZAUPA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3]ZM241385 from human adenosine A2A receptor expressed in HeLa cells
Measurement: Ki = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 332.32, ALogP 3.71, HBA 7, HBD 0, PSA 78.59, QED 0.5
Compound (SMILES): CC(=O)Nc1nc2ccccc2n2nc(-c3ccco3)nc12
InChIKey: UZVPZEVIUXWHEK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3]ZM241385 from human adenosine A2A receptor expressed in HeLa cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 293.29, ALogP 2.5, HBA 6, HBD 1, PSA 85.32, QED 0.61
Compound (SMILES): C=CCc1ccc(OC(=O)c2ccccc2)c(OC)c1
InChIKey: ZOGNBLKDKPCKGB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 268.31, ALogP 3.64, HBA 3, HBD 0, PSA 35.53, QED 0.47
Compound (SMILES): COC(=O)[C@H](Cc1ccc(-c2ccc3ccccc3c2)cc1)NC(=O)CCCCCCC(=O)NO
InChIKey: KJRODMKCYYDVOU-VWLOTQADSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of FLAG-tagged HDAC1 expressed in human 293T cells
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 476.57, ALogP 4.55, HBA 5, HBD 3, PSA 104.73, QED 0.15
Compound (SMILES): COC(=O)[C@H](Cc1ccc(-c2ccco2)cc1)NC(=O)CCCCCCCC(=O)NO
InChIKey: WPAAHPAVDCXGMG-IBGZPJMESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of FLAG-tagged HDAC1 expressed in human 293T cells
Measurement: IC50 = 9760 nM (pChEMBL 5.010000228881836)
Descriptors: MW 430.5, ALogP 3.38, HBA 6, HBD 3, PSA 117.87, QED 0.19
Compound (SMILES): NC(CC1c2ccccc2Oc2ccccc21)(C(=O)O)C1CC1(F)C(=O)O
InChIKey: HVYIQBGXHPRJMO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Displacement of [3H]-MGS0008 from mGluR2 expressed in CHO cells
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 371.36, ALogP 2.91, HBA 4, HBD 3, PSA 109.85, QED 0.75
Compound (SMILES): COc1cc2ncnc(N3CC[C@@H](Oc4ccccc4C#N)C3)c2cc1OC
InChIKey: NTEXFXNCMHODER-OAHLLOKOSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human recombinant PDE3A transfected in Sf9 cells by SPA
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 376.42, ALogP 3.18, HBA 7, HBD 0, PSA 80.5, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(C#Cc2ccccn2)cc1
InChIKey: GZRBQSAJFPOMOT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immuno assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 258.3, ALogP 1.13, HBA 3, HBD 1, PSA 73.05, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(C#Cc2ccncc2)cc1
InChIKey: WAURLAKEIUZSMJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immuno assay
Measurement: IC50 = 26800 nM (pChEMBL 4.570000171661377)
Descriptors: MW 258.3, ALogP 1.13, HBA 3, HBD 1, PSA 73.05, QED 0.78
Compound (SMILES): COc1cc2ncnc(N3CC[C@@H](Oc4ccccc4OC)C3)c2cc1OC
InChIKey: APOQAWXVAQVYAS-CQSZACIVSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human recombinant PDE3A transfected in Sf9 cells by SPA
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 381.43, ALogP 3.31, HBA 7, HBD 0, PSA 65.94, QED 0.65
Compound (SMILES): COc1nc2ccccc2n2nc(-c3ccco3)nc12
InChIKey: KNYKQSHMJAGPHW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3]ZM241385 from human adenosine A2A receptor expressed in HeLa cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 266.26, ALogP 2.55, HBA 6, HBD 0, PSA 65.45, QED 0.56
Compound (SMILES): c1ccc(-c2nsc(-c3ccccc3)n2)cc1
InChIKey: PKIQAUQLUIESRI-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of LPS-induced iNOS activity in mouse RAW 264.7 cells assessed as inhibition of NO production pretreated with compound for 30 mins before LPS challenge after 24 hrs by Griess reagent method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 238.32, ALogP 3.87, HBA 3, HBD 0, PSA 25.78, QED 0.68
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@]23CCCN2C(=O)[C@@H](C3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: WVGKDHMQHAQBNH-AVTCCNSCSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Displacement of [125I]Echistatin from human placental integrin alpha-V-beta-5 receptor
Measurement: IC50 = 7960 nM (pChEMBL 5.099999904632568)
Descriptors: MW 494.51, ALogP -3.93, HBA 7, HBD 8, PSA 235.91, QED 0.1
Compound (SMILES): COC(=O)[C@H](Cc1ccc(-c2ccco2)cc1)NC(=O)CCCCCCC(=O)NO
InChIKey: WAPSTKVXYVONHV-SFHVURJKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of FLAG-tagged HDAC1 expressed in human 293T cells
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 416.47, ALogP 2.99, HBA 6, HBD 3, PSA 117.87, QED 0.21
Compound (SMILES): NC[C@H]1O[C@@H](n2cnc3c(N[C@H]4C[C@H]5CC[C@H]4C5)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RQNYXIHMFLTTKC-CRMRRSEDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at adenosine A1 receptor assessed as inhibition of isoproterenol-stimulated cAMP accumulation in DDT1MF-2 cells
Measurement: IC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 360.42, ALogP 0, HBA 9, HBD 4, PSA 131.34, QED 0.6
Compound (SMILES): C[Se]C[C@H]1O[C@@H](n2cnc3c(N[C@H]4C[C@@H]5C[C@@H]4C4SC45)ncnc32)[C@H](O)[C@@H]1O
InChIKey: QUTDVPFDMSTMDT-YGQOYJDLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at adenosine A1 receptor assessed as inhibition of isoproterenol-stimulated cAMP accumulation in DDT1MF-2 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 468.44
Compound (SMILES): COc1cc2ncnc(N3CC[C@@H](Oc4ccccc4C(F)(F)F)C3)c2cc1OC
InChIKey: JRTNNOOVINPMKT-CYBMUJFWSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human recombinant PDE3A transfected in Sf9 cells by SPA
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 419.4, ALogP 4.32, HBA 6, HBD 0, PSA 56.71, QED 0.61
Compound (SMILES): COc1cc2ncnc(N3CC[C@@H](Oc4ccccc4C)C3)c2cc1OC
InChIKey: MUHUODHRRSHCNV-OAHLLOKOSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human recombinant PDE3A transfected in Sf9 cells by SPA
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 365.43, ALogP 3.61, HBA 6, HBD 0, PSA 56.71, QED 0.69
Compound (SMILES): OCCN(CCO)c1nc2ccccc2n2nc(-c3ccco3)nc12
InChIKey: OLWQHPHBKHEXGJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3]ZM241385 from human adenosine A2A receptor expressed in HeLa cells
Measurement: Ki = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 339.36, ALogP 1.33, HBA 8, HBD 2, PSA 99.92, QED 0.55
Compound (SMILES): CCN(CC)c1nc2ccccc2n2nc(-c3ccco3)nc12
InChIKey: FKAZCMZNFIHEMS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3]ZM241385 from human adenosine A2A receptor expressed in HeLa cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 307.36, ALogP 3.38, HBA 6, HBD 0, PSA 59.46, QED 0.58
Compound (SMILES): COC(=O)[C@H](Cc1ccc(-c2ccsc2)cc1)NC(=O)CCCCCCCC(=O)NO
InChIKey: RGOMEOHDDSNIEF-FQEVSTJZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of FLAG-tagged HDAC1 expressed in human 293T cells
Measurement: IC50 = 19190 nM (pChEMBL 4.71999979019165)
Descriptors: MW 446.57, ALogP 3.85, HBA 6, HBD 3, PSA 104.73, QED 0.19
Compound (SMILES): CCCCCCCC(C)(C)c1ccc([C@@H]2CCC[C@@H](O)C2)cc1
InChIKey: SHSCKELICBAALI-TZIWHRDSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 316.53, ALogP 6.34, HBA 1, HBD 1, PSA 20.23, QED 0.55
Compound (SMILES): CCCCCCCCC(C)(C)c1ccc([C@@H]2CCC[C@@H](O)C2)cc1
InChIKey: DQKOXMDLNBLQTB-IFMALSPDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor
Measurement: Ki = 1077 nM (pChEMBL 5.96999979019165)
Descriptors: MW 330.56, ALogP 6.73, HBA 1, HBD 1, PSA 20.23, QED 0.5
Compound (SMILES): CSC[C@H]1O[C@@H](n2cnc3c(N[C@H]4C[C@@H]5C[C@@H]4C4SC45)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YRRGYYXYXZBQFK-YGQOYJDLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at adenosine A1 receptor assessed as inhibition of isoproterenol-stimulated cAMP accumulation in DDT1MF-2 cells
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 421.55, ALogP 1.11, HBA 10, HBD 3, PSA 105.32, QED 0.61
Compound (SMILES): C[Se]C[C@H]1O[C@@H](n2cnc3c(N[C@H]4C[C@H]5CC[C@H]4C5)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LTXNHNQOKWYVBD-ORJDIPHZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at adenosine A1 receptor assessed as inhibition of isoproterenol-stimulated cAMP accumulation in DDT1MF-2 cells
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 438.39
Compound (SMILES): c1cc2cc(c1)Oc1ccc(cc1)CCc1ccccc1-c1ccc(cc1)CC2
InChIKey: VHGMCOKOKWHSEA-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human recombinant LXRbeta expressed in HEK293 cells by luciferase reporter gene assay
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 376.5, ALogP 7.03, HBA 1, HBD 0, PSA 9.23, QED 0.32
Compound (SMILES): COCCCNc1nc2ccccc2n2nc(-c3ccco3)nc12
InChIKey: SOVYQYJLVBXCSV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3]ZM241385 from human adenosine A2A receptor expressed in HeLa cells
Measurement: Ki = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 323.36, ALogP 2.99, HBA 7, HBD 1, PSA 77.48, QED 0.55
Compound (SMILES): COCCNc1nc2ccccc2n2nc(-c3ccco3)nc12
InChIKey: BPYGGXBTIMDSGA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3]ZM241385 from human adenosine A2A receptor expressed in HeLa cells
Measurement: Ki = 3090.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 309.33, ALogP 2.6, HBA 7, HBD 1, PSA 77.48, QED 0.57
Compound (SMILES): COC(=O)[C@H](Cc1ccc(-c2ccsc2)cc1)NC(=O)CCCCCCC(=O)NO
InChIKey: GAYTZMWKLZIXTB-IBGZPJMESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of FLAG-tagged HDAC1 expressed in human 293T cells
Measurement: IC50 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 432.54, ALogP 3.46, HBA 6, HBD 3, PSA 104.73, QED 0.21
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(N[C@H]3C[C@@H]4C[C@@H]3C3SC34)ncnc21
InChIKey: WXZHKNSVIRRPQH-OAGDEQAYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at adenosine A1 receptor assessed as inhibition of isoproterenol-stimulated cAMP accumulation in DDT1MF-2 cells
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 409.9, ALogP 0.99, HBA 9, HBD 3, PSA 105.32, QED 0.51
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CSc2ccccc2F)O[C@H]1n1cnc2c(N[C@H]3C[C@H]4CC[C@H]3C4)ncnc21
InChIKey: SUWMIJWDQITPCK-XBSJUMASSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at adenosine A1 receptor assessed as inhibition of isoproterenol-stimulated cAMP accumulation in DDT1MF-2 cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 471.56, ALogP 2.98, HBA 9, HBD 3, PSA 105.32, QED 0.47
Compound (SMILES): Oc1cc2ccc1-c1ccccc1CCc1ccc(cc1)Oc1cccc(c1)CC2
InChIKey: AWANYYTXBZWDHH-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human recombinant LXRbeta expressed in HEK293 cells by luciferase reporter gene assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 392.5, ALogP 6.74, HBA 2, HBD 1, PSA 29.46, QED 0.36
Compound (SMILES): CCCSC[C@H]1O[C@@H](n2cnc3c(N[C@H]4C[C@H]5CC[C@H]4C5)ncnc32)[C@H](O)[C@@H]1O
InChIKey: UXEKPQOQDUSCTH-AKFWKBCCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at adenosine A1 receptor assessed as inhibition of isoproterenol-stimulated cAMP accumulation in DDT1MF-2 cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 419.55, ALogP 2.19, HBA 9, HBD 3, PSA 105.32, QED 0.59
Compound (SMILES): Oc1ccc2cc1Oc1ccc(cc1)CCc1ccccc1-c1ccc(cc1)CC2
InChIKey: CTGIBRGBEVEPID-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human recombinant LXRbeta expressed in HEK293 cells by luciferase reporter gene assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 392.5, ALogP 6.74, HBA 2, HBD 1, PSA 29.46, QED 0.36
Compound (SMILES): OCCNc1nc2ccccc2n2nc(-c3ccco3)nc12
InChIKey: SYCKILUDHPJMRS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3]ZM241385 from human adenosine A2A receptor expressed in HeLa cells
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 295.3, ALogP 1.94, HBA 7, HBD 2, PSA 88.48, QED 0.6
Compound (SMILES): CC(O)CNc1nc2ccccc2n2nc(-c3ccco3)nc12
InChIKey: ADFYNOLTDCSOFK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3]ZM241385 from human adenosine A2A receptor expressed in HeLa cells
Measurement: Ki = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 309.33, ALogP 2.33, HBA 7, HBD 2, PSA 88.48, QED 0.6
Compound (SMILES): c1ccc(CCNc2nc3ccccc3n3nc(-c4ccco4)nc23)cc1
InChIKey: SOIJNPBARRJPSD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3]ZM241385 from human adenosine A2A receptor expressed in HeLa cells
Measurement: Ki = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 355.4, ALogP 4.19, HBA 6, HBD 1, PSA 68.25, QED 0.51
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4)cc3F)c2cc1OC
InChIKey: DNLCCAYVZKRIEN-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of Her2 expressed in CSH12 cells by Western blot analysis
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 451.43, ALogP 5.97, HBA 5, HBD 2, PSA 81.71, QED 0.38
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccccc4F)cc3F)c2cc1OC
InChIKey: XIRQUSOSPFDYMI-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of Her2 expressed in CSH12 cells by Western blot analysis
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 451.43, ALogP 5.97, HBA 5, HBD 2, PSA 81.71, QED 0.38
Compound (SMILES): COC(=O)[C@H](Cc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)NC(=O)CCCCCCCC(=O)NO
InChIKey: XAABXQUDOMMZLT-NDEPHWFRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of FLAG-tagged HDAC1 expressed in human 293T cells
Measurement: IC50 = 38280 nM (pChEMBL 4.420000076293945)
Descriptors: MW 516.64, ALogP 5.46, HBA 5, HBD 3, PSA 104.73, QED 0.11
Compound (SMILES): COC(=O)[C@H](Cc1ccc(-c2cccs2)cc1)NC(=O)CCCCCCCC(=O)NO
InChIKey: JHVTWDAEILLVIX-IBGZPJMESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of FLAG-tagged HDAC1 expressed in human 293T cells
Measurement: IC50 = 16750 nM (pChEMBL 4.78000020980835)
Descriptors: MW 446.57, ALogP 3.85, HBA 6, HBD 3, PSA 104.73, QED 0.19
Compound (SMILES): CCCCCCC(C)(C)c1ccc([C@@H]2CCC[C@@H](O)C2)cc1
InChIKey: CICRJVLFNFCUOX-UYAOXDASSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor
Measurement: Ki = 178 nM (pChEMBL 6.75)
Descriptors: MW 302.5, ALogP 5.95, HBA 1, HBD 1, PSA 20.23, QED 0.62
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@H]4C[C@@H]5C[C@@H]4C4SC45)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WOJWGSZQPSTXLS-XJWDUSQUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at adenosine A1 receptor assessed as inhibition of isoproterenol-stimulated cAMP accumulation in DDT1MF-2 cells
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 432.51, ALogP -0.11, HBA 10, HBD 4, PSA 134.42, QED 0.48
Compound (SMILES): Oc1ccc2c(c1)CCc1ccc(cc1)Oc1cccc(c1)CCc1ccc-2c(O)c1
InChIKey: ZCEPVFMKRVLFDX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human recombinant LXRbeta expressed in HEK293 cells by luciferase reporter gene assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 408.5, ALogP 6.44, HBA 3, HBD 2, PSA 49.69, QED 0.35
Compound (SMILES): CCSC[C@H]1O[C@@H](n2cnc3c(N[C@H]4C[C@H]5CC[C@H]4C5)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RKMCMRNBZHSZIX-OAXCLTTPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at adenosine A1 receptor assessed as inhibition of isoproterenol-stimulated cAMP accumulation in DDT1MF-2 cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 405.52, ALogP 1.8, HBA 9, HBD 3, PSA 105.32, QED 0.67
Compound (SMILES): Oc1ccc2c(c1)CCc1ccc(cc1)Oc1cc(ccc1O)CCc1ccc-2cc1
InChIKey: VSXIMYQGZUVRSK-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human recombinant LXRbeta expressed in HEK293 cells by luciferase reporter gene assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 408.5, ALogP 6.44, HBA 3, HBD 2, PSA 49.69, QED 0.35
Compound (SMILES): COC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCCCCCCC(=O)NO
InChIKey: UXUQNAMYHLRRLY-QFIPXVFZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of FLAG-tagged HDAC1 expressed in human 293T cells
Measurement: IC50 = 9540 nM (pChEMBL 5.019999980926514)
Descriptors: MW 440.54, ALogP 3.79, HBA 5, HBD 3, PSA 104.73, QED 0.19
Compound (SMILES): COC(=O)[C@H](Cc1ccc(-c2cccs2)cc1)NC(=O)CCCCCCC(=O)NO
InChIKey: BKOVMQQMYVHKLB-SFHVURJKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of FLAG-tagged HDAC1 expressed in human 293T cells
Measurement: IC50 = 5070 nM (pChEMBL 5.289999961853027)
Descriptors: MW 432.54, ALogP 3.46, HBA 6, HBD 3, PSA 104.73, QED 0.21
Compound (SMILES): CCCCC(C)(C)c1ccc([C@@H]2CCC[C@@H](O)C2)cc1
InChIKey: WMICXNJEJDOUPN-SJLPKXTDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor
Measurement: Ki = 546 nM (pChEMBL 6.260000228881836)
Descriptors: MW 274.45, ALogP 5.17, HBA 1, HBD 1, PSA 20.23, QED 0.78
Compound (SMILES): CCCCCC(C)(C)c1ccc([C@@H]2CCC[C@@H](O)C2)cc1
InChIKey: RGRMJFXCHLLHAS-IEBWSBKVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 288.48, ALogP 5.56, HBA 1, HBD 1, PSA 20.23, QED 0.68
Compound (SMILES): COc1ccc2cc(O[C@@H]3CCN(c4ncnc5cc(OC)c(OC)cc45)C3)ccc2c1
InChIKey: MQPLDEMSGYODSF-HXUWFJFHSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human recombinant PDE3B transfected in Sf9 cells by SPA
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 431.49, ALogP 4.47, HBA 7, HBD 0, PSA 65.94, QED 0.45
Compound (SMILES): COc1cc2ncnc(N3CC[C@@H](Oc4ccc5nc(C)ccc5c4)C3)c2cc1OC
InChIKey: ZVHAIWYVZBCKIO-GOSISDBHSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human recombinant PDE3B transfected in Sf9 cells by SPA
Measurement: Ki = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 416.48, ALogP 4.16, HBA 7, HBD 0, PSA 69.6, QED 0.48
Compound (SMILES): CSC[C@H]1O[C@@H](n2cnc3c(N[C@H]4C[C@H]5CC[C@H]4C5)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WHNHTEPVSLZKQR-ORJDIPHZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at adenosine A1 receptor assessed as inhibition of isoproterenol-stimulated cAMP accumulation in DDT1MF-2 cells
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 391.5, ALogP 1.41, HBA 9, HBD 3, PSA 105.32, QED 0.7
Compound (SMILES): COc1cc2ccc1-c1ccccc1CCc1ccc(cc1)Oc1cccc(c1)CC2
InChIKey: UYGWEAIWBIKKSH-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human recombinant LXRbeta expressed in HEK293 cells by luciferase reporter gene assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 406.53, ALogP 7.04, HBA 2, HBD 0, PSA 18.46, QED 0.34
Compound (SMILES): Oc1ccc2cc1Oc1ccc(cc1)CCc1ccccc1-c1ccc(cc1O)CC2
InChIKey: OAEVJFPPXJHCKV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human recombinant LXRbeta expressed in HEK293 cells by luciferase reporter gene assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 408.5, ALogP 6.44, HBA 3, HBD 2, PSA 49.69, QED 0.35
Compound (SMILES): COc1ccc2c(c1)CCc1ccc(cc1)Oc1cccc(c1)CCc1ccc-2c(OC)c1
InChIKey: GLTFSJARKJFXDI-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human recombinant LXRbeta expressed in HEK293 cells by luciferase reporter gene assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 436.55, ALogP 7.05, HBA 3, HBD 0, PSA 27.69, QED 0.34
Compound (SMILES): COc1ccc2cc1Oc1ccc(cc1)CCc1ccccc1-c1ccc(cc1)CC2
InChIKey: KPPHKUBDCAKMJR-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human recombinant LXRbeta expressed in HEK293 cells by luciferase reporter gene assay
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 406.53, ALogP 7.04, HBA 2, HBD 0, PSA 18.46, QED 0.34
Compound (SMILES): CCCC(C)(C)c1ccc([C@@H]2CCC[C@@H](O)C2)cc1
InChIKey: IWAZRTQOOAVKDN-NVXWUHKLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor
Measurement: Ki = 1506 nM (pChEMBL 5.820000171661377)
Descriptors: MW 260.42, ALogP 4.78, HBA 1, HBD 1, PSA 20.23, QED 0.83
Compound (SMILES): COc1cc2ncnc(N3CC[C@@H](Oc4ccccn4)C3)c2cc1OC
InChIKey: CEPHQHUNHIGGLV-CYBMUJFWSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human recombinant PDE3B transfected in Sf9 cells by SPA
Measurement: Ki = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 352.39, ALogP 2.7, HBA 7, HBD 0, PSA 69.6, QED 0.7
Compound (SMILES): CCC(C)(C)c1ccc([C@@H]2CCC[C@@H](O)C2)cc1
InChIKey: NGNJEMWGXAUJKO-GDBMZVCRSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor
Measurement: Ki = 3759 nM (pChEMBL 5.420000076293945)
Descriptors: MW 246.39, ALogP 4.39, HBA 1, HBD 1, PSA 20.23, QED 0.84
Compound (SMILES): COc1cc2ncnc(N3CC[C@@H](Oc4ccccc4C(C)C)C3)c2cc1OC
InChIKey: XZXHAZRYGADTJG-MRXNPFEDSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 393.49, ALogP 4.43, HBA 6, HBD 0, PSA 56.71, QED 0.62
Compound (SMILES): COc1cc2ncnc(N3CC[C@@H](Oc4ccc5c(c4)CCC5)C3)c2cc1OC
InChIKey: VSCSTNZWXBTXLI-GOSISDBHSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human recombinant PDE3B transfected in Sf9 cells by SPA
Measurement: Ki = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 391.47, ALogP 3.79, HBA 6, HBD 0, PSA 56.71, QED 0.66
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CS)O[C@H]1n1cnc2c(N[C@H]3C[C@H]4CC[C@H]3C4)ncnc21
InChIKey: VDTJMSRAEDVCIK-CRMRRSEDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at adenosine A1 receptor assessed as inhibition of isoproterenol-stimulated cAMP accumulation in DDT1MF-2 cells
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 377.47, ALogP 0.98, HBA 9, HBD 4, PSA 105.32, QED 0.59
Compound (SMILES): COc1cc2ncnc(N3CC[C@@H](Oc4ccccc4Cl)C3)c2cc1OC
InChIKey: IDUQTNNDVLFGOC-CYBMUJFWSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human recombinant PDE3A transfected in Sf9 cells by SPA
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 385.85, ALogP 3.96, HBA 6, HBD 0, PSA 56.71, QED 0.66
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(N[C@H]3C[C@H]4CC[C@H]3C4)ncnc21
InChIKey: PVJGDYDNVNCGBT-CRMRRSEDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at adenosine A1 receptor assessed as inhibition of isoproterenol-stimulated cAMP accumulation in DDT1MF-2 cells
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 379.85, ALogP 1.28, HBA 8, HBD 3, PSA 105.32, QED 0.69
Compound (SMILES): COc1ccc2cc1Oc1ccc(cc1)CCc1ccccc1-c1ccc(cc1OC)CC2
InChIKey: BXLSIUXUNIEEJB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human recombinant LXRbeta expressed in HEK293 cells by luciferase reporter gene assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 436.55, ALogP 7.05, HBA 3, HBD 0, PSA 27.69, QED 0.34
Compound (SMILES): COc1ccc2c(c1)CCc1ccc(cc1)Oc1cc(ccc1OC)CCc1ccc-2cc1
InChIKey: HMOXHHMJBYTUJK-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human recombinant LXRbeta expressed in HEK293 cells by luciferase reporter gene assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 436.55, ALogP 7.05, HBA 3, HBD 0, PSA 27.69, QED 0.34
Compound (SMILES): COc1ccc2c(c1)CCc1ccc(cc1)Oc1cc(ccc1OC)CCc1ccc-2c(OC)c1
InChIKey: CDFKRQXFXHECQG-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human recombinant LXRbeta expressed in HEK293 cells by luciferase reporter gene assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 466.58, ALogP 7.06, HBA 4, HBD 0, PSA 36.92, QED 0.32
Compound (SMILES): CN1CCCCC1Cn1cc(C(=O)c2cc([N+](=O)[O-])ccc2I)c2ccccc21
InChIKey: ZUHIXXCLLBMBDW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor (unknown origin)
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 503.34, ALogP 4.87, HBA 5, HBD 0, PSA 68.38, QED 0.22
Compound (SMILES): CC(=O)N(C)c1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1
InChIKey: CBIAWPMZSFFRGN-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Displacement of [3H]Ro15-1788 from GABAA alpha1 receptor in Sprague-Dawley rat cerebral cortex membrane
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 376.44, ALogP 3.67, HBA 6, HBD 0, PSA 67.57, QED 0.51
Compound (SMILES): CCCCCCCC(C)(C)c1ccc([C@H]2CCC[C@@H](O)C2)cc1
InChIKey: SHSCKELICBAALI-PZJWPPBQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor
Measurement: Ki = 672 nM (pChEMBL 6.170000076293945)
Descriptors: MW 316.53, ALogP 6.34, HBA 1, HBD 1, PSA 20.23, QED 0.55
Compound (SMILES): CCCCCCCCC(C)(C)c1ccc([C@H]2CCC[C@@H](O)C2)cc1
InChIKey: DQKOXMDLNBLQTB-RBBKRZOGSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor
Measurement: Ki = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 330.56, ALogP 6.73, HBA 1, HBD 1, PSA 20.23, QED 0.5
Compound (SMILES): CC(C)(C)c1ccc([C@@H]2CCC[C@@H](O)C2)cc1
InChIKey: VBAQVFCZCXSCIR-UKRRQHHQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 232.37, ALogP 4, HBA 1, HBD 1, PSA 20.23, QED 0.78
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CF)O[C@H]1n1cnc2c(N[C@H]3C[C@H]4CC[C@H]3C4)ncnc21
InChIKey: UQOZYTAHVNDWES-CRMRRSEDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at adenosine A1 receptor assessed as inhibition of isoproterenol-stimulated cAMP accumulation in DDT1MF-2 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 363.39, ALogP 1.02, HBA 8, HBD 3, PSA 105.32, QED 0.74
Compound (SMILES): COc1cc2ncnc(N3CC[C@@H](Oc4ccc5cccnc5c4)C3)c2cc1OC
InChIKey: KFGXEXAVKVJZCX-QGZVFWFLSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human recombinant PDE3A transfected in Sf9 cells by SPA
Measurement: Ki = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 402.45, ALogP 3.85, HBA 7, HBD 0, PSA 69.6, QED 0.5
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCN3CCOCC3)c3ccccc23)C1(C)C
InChIKey: ZCFHOMLAFTWDFM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 354.49, ALogP 3.84, HBA 4, HBD 0, PSA 34.47, QED 0.77
Compound (SMILES): CCCCC(C)(C)c1ccc([C@H]2CCC[C@@H](O)C2)cc1
InChIKey: WMICXNJEJDOUPN-FUHWJXTLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor
Measurement: Ki = 639 nM (pChEMBL 6.190000057220459)
Descriptors: MW 274.45, ALogP 5.17, HBA 1, HBD 1, PSA 20.23, QED 0.78
Compound (SMILES): CCCCCC(C)(C)c1ccc([C@H]2CCC[C@@H](O)C2)cc1
InChIKey: RGRMJFXCHLLHAS-PKOBYXMFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 288.48, ALogP 5.56, HBA 1, HBD 1, PSA 20.23, QED 0.68
Compound (SMILES): CCCCCCC(C)(C)c1ccc([C@H]2CCC[C@@H](O)C2)cc1
InChIKey: CICRJVLFNFCUOX-AZUAARDMSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor
Measurement: Ki = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 302.5, ALogP 5.95, HBA 1, HBD 1, PSA 20.23, QED 0.62
Compound (SMILES): COc1cc2ncnc(N3CC[C@@H](Oc4ccc5ncccc5c4)C3)c2cc1OC
InChIKey: RLWDDGNDSFIKAI-QGZVFWFLSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human recombinant PDE3B transfected in Sf9 cells by SPA
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 402.45, ALogP 3.85, HBA 7, HBD 0, PSA 69.6, QED 0.5
Compound (SMILES): COc1cc2ncnc(N3CC[C@@H](Oc4ccc5ccccc5c4)C3)c2cc1OC
InChIKey: UPTQSRGSSJRBKJ-LJQANCHMSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human recombinant PDE3A transfected in Sf9 cells by SPA
Measurement: Ki = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 401.47, ALogP 4.46, HBA 6, HBD 0, PSA 56.71, QED 0.49
Compound (SMILES): COc1cc2ncnc(N3CC[C@@H](Oc4cccc5ccccc45)C3)c2cc1OC
InChIKey: PLHMFMNGOAPGBB-QGZVFWFLSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human recombinant PDE3B transfected in Sf9 cells by SPA
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 401.47, ALogP 4.46, HBA 6, HBD 0, PSA 56.71, QED 0.49
Compound (SMILES): CCSC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: BPIKXQYCIFKGEK-LSCFUAHRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor using [3H]DPCPX in rat cortical membranes in the presence of GTP.
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 379.49, ALogP 1.55, HBA 9, HBD 3, PSA 105.32, QED 0.69
Compound (SMILES): CCOCCn1/c(=N/C(=O)c2cccc(C(F)(F)F)c2F)cc(C(C)(C)C)n1C
InChIKey: FCUJYBBHOFEHCA-PCLIKHOPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 415.43, ALogP 4.06, HBA 4, HBD 0, PSA 48.52, QED 0.55
Compound (SMILES): CC(C)OCCn1/c(=N/C(=O)c2cccc(C(F)(F)F)c2F)cc(C(C)(C)C)n1C
InChIKey: FRJOZUDMOYFJRJ-YZSQISJMSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 429.46, ALogP 4.45, HBA 4, HBD 0, PSA 48.52, QED 0.66
Compound (SMILES): CCC(C)(C)c1ccc([C@H]2CCC[C@@H](O)C2)cc1
InChIKey: NGNJEMWGXAUJKO-GOEBONIOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor
Measurement: Ki = 3972 nM (pChEMBL 5.400000095367432)
Descriptors: MW 246.39, ALogP 4.39, HBA 1, HBD 1, PSA 20.23, QED 0.84
Compound (SMILES): CCCC(C)(C)c1ccc([C@H]2CCC[C@@H](O)C2)cc1
InChIKey: IWAZRTQOOAVKDN-DOTOQJQBSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor
Measurement: Ki = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 260.42, ALogP 4.78, HBA 1, HBD 1, PSA 20.23, QED 0.83
Compound (SMILES): COc1cc2ncnc(N3CC[C@@H](Oc4ccncc4)C3)c2cc1OC
InChIKey: IWUVRKQUYQTUCZ-CQSZACIVSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human recombinant PDE3B transfected in Sf9 cells by SPA
Measurement: Ki = 685 nM (pChEMBL 6.159999847412109)
Descriptors: MW 352.39, ALogP 2.7, HBA 7, HBD 0, PSA 69.6, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc([C@H]2CCC[C@@H](O)C2)cc1
InChIKey: VBAQVFCZCXSCIR-DZGCQCFKSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 232.37, ALogP 4, HBA 1, HBD 1, PSA 20.23, QED 0.78
Compound (SMILES): CN(C)C(=S)O[C@H]1O[C@@H](n2cnc3c(N[C@H]4C[C@@H]5C[C@@H]4C4SC45)ncnc32)[C@H](O)[C@@H]1O
InChIKey: FFORQPDNYQWXDX-OWTHLSNYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at adenosine A1 receptor assessed as inhibition of isoproterenol-stimulated cAMP accumulation in DDT1MF-2 cells
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 464.57, ALogP 0.57, HBA 11, HBD 3, PSA 117.79, QED 0.44
Compound (SMILES): Cn1c(C(C)(C)C)c/c(=N\C(=O)c2cccc(C(F)(F)F)c2F)n1CC1CCC1
InChIKey: IDRVMUAIPDDUSW-YZSQISJMSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 411.44, ALogP 4.82, HBA 3, HBD 0, PSA 39.29, QED 0.67
Compound (SMILES): Cn1c(C(C)(C)C)c/c(=N\C(=O)c2cccc(C(F)(F)F)c2F)n1CC1CCCC1
InChIKey: DLOHHCRJVKFJLJ-OVVQPSECSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 425.47, ALogP 5.21, HBA 3, HBD 0, PSA 39.29, QED 0.62
Compound (SMILES): Cn1sc(NC(=O)c2ccccc2)nc1=O
InChIKey: SSBKUYCZYQBQFN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 235.27, ALogP 1.09, HBA 5, HBD 1, PSA 63.99, QED 0.85
Compound (SMILES): O=C(Nc1nc(=O)[nH]s1)c1ccccc1
InChIKey: KDLAEQAKUHJGTN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 221.24, ALogP 1.08, HBA 4, HBD 2, PSA 74.85, QED 0.8
Compound (SMILES): COC(=O)[C@H](Cc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)NC(=O)CCCCCCC(=O)NO
InChIKey: AZWQKXURQJBBDV-MHZLTWQESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of FLAG-tagged HDAC1 expressed in human 293T cells
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 502.61, ALogP 5.07, HBA 5, HBD 3, PSA 104.73, QED 0.13
Compound (SMILES): CCCCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)cc1
InChIKey: ZWVZYXMEZOIWEQ-NQHRYMMQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor
Measurement: Ki = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 388.64, ALogP 6.73, HBA 2, HBD 2, PSA 40.46, QED 0.39
Compound (SMILES): CCCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)cc1
InChIKey: RTPUPNNHNNHDQM-AGILITTLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor
Measurement: Ki = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 374.61, ALogP 6.34, HBA 2, HBD 2, PSA 40.46, QED 0.44
Compound (SMILES): CNC(=O)O[C@H]1O[C@@H](n2cnc3c(N[C@H]4C[C@@H]5C[C@@H]4C4SC45)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YNRMGZDMEANTQU-BXXOZDDQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at adenosine A1 receptor assessed as inhibition of isoproterenol-stimulated cAMP accumulation in DDT1MF-2 cells
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 434.48, ALogP 0.06, HBA 11, HBD 4, PSA 143.65, QED 0.49
Compound (SMILES): c1coc(CNc2nc3ccccc3n3nc(-c4ccco4)nc23)c1
InChIKey: OZJYVUMBRBPLLL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3]ZM241385 from human adenosine A2A receptor expressed in HeLa cells
Measurement: Ki = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 331.34, ALogP 3.74, HBA 7, HBD 1, PSA 81.39, QED 0.54
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: YYQUWEHEBOMRPH-NYUBLWNDSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of integrin alphaIIb-beta3 binding
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 574.64, ALogP -2.52, HBA 7, HBD 8, PSA 247.2, QED 0.09
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: AMLYAMJWYAIXIA-VWNVYAMZSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of latency-associated peptide binding to Integrin alphaVbeta6 receptor (unknown origin) by competitive ELISA
Measurement: IC50 = 1656 nM (pChEMBL 5.78000020980835)
Descriptors: MW 588.67, ALogP -1.97, HBA 7, HBD 8, PSA 235.91, QED 0.09