lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)NCCc1c(C(F)(F)F)nn2ccc3c(c12)CCO3
InChIKey: PKOBNGSYRZCTGZ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 313.28, ALogP 1.97, HBA 4, HBD 1, PSA 55.63, QED 0.94
Compound (SMILES): CCC(=O)NCCc1c(C(F)(F)F)nn2ccc3c(c12)CCO3
InChIKey: KMROLSWGHJXKLU-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 327.31, ALogP 2.36, HBA 4, HBD 1, PSA 55.63, QED 0.94
Compound (SMILES): CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@]4(C)CC[C@]23C)[C@@]1(C)C(=O)O
InChIKey: IAWGZKRQDHPFCZ-OBHGTAHRSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine recombinant COX1 assessed as decrease in formation of PGE2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 45 mins by LC-MS analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 498.75, ALogP 7.8, HBA 3, HBD 1, PSA 63.6, QED 0.31
Compound (SMILES): COc1ccccc1C(=O)/C=C/c1ccccc1[N+](=O)[O-]
InChIKey: ONFFVLQFJTYEPI-ZHACJKMWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human LNCAP cells assessed as decrease in transmembrane protease serine 2 mRNA level after 20 hrs by real time RT-PCR analysis
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 283.28, ALogP 3.5, HBA 4, HBD 0, PSA 69.44, QED 0.36
Compound (SMILES): [BH3-]P(=O)(OP(=O)([O-])CP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)OP(=O)([O-])CP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: YPYSJXSDPVOGLO-XMQROHIXSA-J
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 expressed in COS7 cells assessed as production of p-nitrophenol using pnp-TMP as the substrate after 15 mins by malachite green reagent method
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 908.25
Compound (SMILES): [BH3-]P(=O)(OP(=O)([O-])CP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1O)OP(=O)([O-])CP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1O.[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: YBRXUFLEHFYAPQ-BNCCPBNFSA-J
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 expressed in COS7 cells assessed as production of p-nitrophenol using pnp-TMP as the substrate after 15 mins by malachite green reagent method
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 876.25
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])CP(=O)([O-])OP(=O)([O-])CP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O.[Na+].[Na+].[Na+].[Na+]
InChIKey: WRUMZGJBPNGAOZ-ONEIZVEPSA-J
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 expressed in COS7 cells assessed as production of p-nitrophenol using pnp-TMP as the substrate after 15 mins by malachite green reagent method
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 832.45, ALogP -2.22, HBA 23, HBD 10, PSA 415.51, QED 0.06
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)([O-])CP(=O)([O-])OP(=O)([O-])CP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2O)O1.[Na+].[Na+].[Na+].[Na+]
InChIKey: WQZKGNULCHOJTP-OUVOEGGQSA-J
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 expressed in COS7 cells assessed as production of p-nitrophenol using pnp-TMP as the substrate after 15 mins by malachite green reagent method
Measurement: Ki = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 800.45, ALogP -0.17, HBA 21, HBD 8, PSA 375.05, QED 0.08
Compound (SMILES): O=C([O-])c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(Cl)c2)cc1.[Na+]
InChIKey: ANKKJQZHPLEHGC-DKNLRZDWSA-M
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Competitive inhibition of His-tagged FimH carbohydrate recognizing domain expressed in Escherichia coli HM125 using ABTS-substrate after 3 hrs by calorimetric assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 410.81, ALogP 0.88, HBA 7, HBD 5, PSA 136.68, QED 0.49
Compound (SMILES): O=C([O-])c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)cc1.[Na+]
InChIKey: YVDVUAHYVCAUSU-DKNLRZDWSA-M
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Competitive inhibition of His-tagged FimH carbohydrate recognizing domain expressed in Escherichia coli HM125 using ABTS-substrate after 3 hrs by calorimetric assay
Measurement: IC50 = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 376.36, ALogP 0.23, HBA 7, HBD 5, PSA 136.68, QED 0.5
Compound (SMILES): COC(=O)c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(Cl)c2)cc1
InChIKey: UYZZOIIIXKXPFB-JGLNRKDHSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Competitive inhibition of His-tagged FimH carbohydrate recognizing domain expressed in Escherichia coli HM125 using ABTS-substrate after 3 hrs by calorimetric assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 424.83, ALogP 0.97, HBA 8, HBD 4, PSA 125.68, QED 0.52
Compound (SMILES): COC(=O)c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2Cl)cc1
InChIKey: ZMJKGQUTBTUUJI-JGLNRKDHSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Competitive inhibition of His-tagged FimH carbohydrate recognizing domain expressed in Escherichia coli HM125 using ABTS-substrate after 3 hrs by calorimetric assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 424.83, ALogP 0.97, HBA 8, HBD 4, PSA 125.68, QED 0.52
Compound (SMILES): O=C([O-])c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2Cl)cc1.[Na+]
InChIKey: BDIDVBMDCRPVJP-DKNLRZDWSA-M
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Competitive inhibition of His-tagged FimH carbohydrate recognizing domain expressed in Escherichia coli HM125 using ABTS-substrate after 3 hrs by calorimetric assay
Measurement: IC50 = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 410.81, ALogP 0.88, HBA 7, HBD 5, PSA 136.68, QED 0.49
Compound (SMILES): COC(=O)c1ccc(-c2cc(Cl)c(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(Cl)c2)cc1
InChIKey: LGMPJLJIHTWSMR-GFAJBQDWSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Competitive inhibition of His-tagged FimH carbohydrate recognizing domain expressed in Escherichia coli HM125 using ABTS-substrate after 3 hrs by calorimetric assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 459.28, ALogP 1.63, HBA 8, HBD 4, PSA 125.68, QED 0.5
Compound (SMILES): O=C([O-])c1ccc(-c2cccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c2)cc1.[Na+]
InChIKey: UFKQXGBBRRLBIY-DKNLRZDWSA-M
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Competitive inhibition of His-tagged FimH carbohydrate recognizing domain expressed in Escherichia coli HM125 using ABTS-substrate after 3 hrs by calorimetric assay
Measurement: IC50 = 38.7 nM (pChEMBL 7.409999847412109)
Descriptors: MW 376.36, ALogP 0.23, HBA 7, HBD 5, PSA 136.68, QED 0.5
Compound (SMILES): COC(=O)c1ccc(-c2ccc(Cl)c(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c2)cc1
InChIKey: WDDBPKRIAIETTE-JGLNRKDHSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Competitive inhibition of His-tagged FimH carbohydrate recognizing domain expressed in Escherichia coli HM125 using ABTS-substrate after 3 hrs by calorimetric assay
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 424.83, ALogP 0.97, HBA 8, HBD 4, PSA 125.68, QED 0.52
Compound (SMILES): C/C(=C\CCc1ccoc1)C[C@H](O)C[C@@H](C)CCCc1ccoc1
InChIKey: SFDYMPBPKHWFDV-MQPQBDNESA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of full length recombinant N-terminal GST-tagged human TCPTP expressed in Escherichia coli using pNPP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 330.47, ALogP 5.55, HBA 3, HBD 1, PSA 46.51, QED 0.55
Compound (SMILES): CN1CCc2cc(Sc3ccccc3)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: SHNWMDWBZSVNSQ-FSRHSHDFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Agonist activity at rat D2 dopamine receptor expressed in CHOK1 cells assessed as [35S]GTPgammaS binding after 90 mins by liquid scintillation counter
Measurement: EC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 375.49, ALogP 5, HBA 4, HBD 2, PSA 43.7, QED 0.62
Compound (SMILES): CN1CCc2cc(SCCC(=O)O)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: NPMZKCWNYFCFDT-XFULWGLBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Agonist activity at rat D2 dopamine receptor expressed in CHOK1 cells assessed as [35S]GTPgammaS binding after 90 mins by liquid scintillation counter
Measurement: EC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 371.46, ALogP 3.42, HBA 5, HBD 3, PSA 81, QED 0.56
Compound (SMILES): CN1CCc2c3c(cc4c2[C@H]1Cc1ccc(O)c(O)c1-4)SCCC3=O.Cl
InChIKey: GMYKTVHNWLIJSX-BTQNPOSSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Agonist activity at rat D2 dopamine receptor expressed in CHOK1 cells assessed as [35S]GTPgammaS binding after 90 mins by liquid scintillation counter
Measurement: EC50 = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 353.44, ALogP 3.53, HBA 5, HBD 2, PSA 60.77, QED 0.71
Compound (SMILES): O=C(CCCc1ccccc1)Nc1ccc(O)cc1
InChIKey: NXQMUQUVSNFBIJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as desensitization by measuring inhibition of capsaicin-induced intracellular calcium accumulation preincubated for 5 mins followed by capsaicin stimulation by Fluo4-AM based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 255.32, ALogP 3.35, HBA 2, HBD 2, PSA 49.33, QED 0.8
Compound (SMILES): O=c1[nH]c2ccccc2n1-c1ccc(O)cc1O
InChIKey: VCZFDVVMKKLXAN-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of Hsp90alpha ATPase activity by malachite green ATP-ase assay
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 242.23, ALogP 1.73, HBA 4, HBD 3, PSA 78.25, QED 0.61
Compound (SMILES): O=c1[nH]c2ccccc2n1-c1cc(Cl)c(O)cc1O
InChIKey: YQKSVSCZCPUFSO-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of Hsp90alpha ATPase activity by malachite green ATP-ase assay
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 276.68, ALogP 2.38, HBA 4, HBD 3, PSA 78.25, QED 0.64
Compound (SMILES): COc1ccc(NC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2)cc1
InChIKey: UGUVGLVHRPLWRS-ZSOIEALJSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Mus musculus
UniProt: O35492
Assay: Inhibition of GST-fused mouse recombinant CLK3 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.34, ALogP 2.36, HBA 6, HBD 2, PSA 81.18, QED 0.84
Compound (SMILES): O=C1NC(Nc2ccc3c(c2)OCO3)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: QKACFWBQLNCAPU-XGICHPGQSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human recombinant GST-tagged DYRK2 using KKISGRLSPIMTEQ as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 351.32, ALogP 2.08, HBA 7, HBD 2, PSA 90.41, QED 0.81
Compound (SMILES): O=C1NC(Nc2ccc3c(c2)OCCO3)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: DZVXEFRGRDZOSG-QPEQYQDCSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human recombinant GST-tagged DYRK2 using KKISGRLSPIMTEQ as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 365.35, ALogP 2.13, HBA 7, HBD 2, PSA 90.41, QED 0.79
Compound (SMILES): O=C1NC(Nc2ccccc2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: PGPHHJBZEGSUNE-JYRVWZFOSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1T6
Assay: Binding affinity to phosphatidylinositol-3-phosphate 5-kinase type 3 in mouse brain homogenate after 3 hrs by competition affinity chromatographic analysis
Measurement: Kd = 6010 nM (pChEMBL 5.21999979019165)
Descriptors: MW 307.31, ALogP 2.35, HBA 5, HBD 2, PSA 71.95, QED 0.84
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(CCCOc2ccc(F)cc2)CC1
InChIKey: VNSQNNPGGZXQAN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to dopamine D3 receptor
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 369.44, ALogP 3.57, HBA 4, HBD 1, PSA 50.26, QED 0.68
Compound (SMILES): C[C@H]1CC(N)=N[C@@H]2[C@H](Cl)[C@@H]21.Cl
InChIKey: IZIZKGZAEABSET-IEUZAGAGSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS activity assessed as conversion of [14C]-L-arginine to [14C]-L-citrulline by liquid scintillation counting
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 158.63, ALogP 0.99, HBA 2, HBD 1, PSA 38.38, QED 0.53
Compound (SMILES): COc1ccnc(NC2CCN(C(=O)c3ccc(C#N)nc3)CC2)c1
InChIKey: ITVKOVUYAWRKNF-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS assessed as inhibition of [3H]L-arginine to [3H]L-citrulline conversion by scintillation counting
Measurement: IC50 = 6606.93 nM (pChEMBL 5.179999828338623)
Descriptors: MW 337.38, ALogP 2.07, HBA 6, HBD 1, PSA 91.14, QED 0.92
Compound (SMILES): COc1ccnc(CSc2nc3cccnc3[nH]2)c1
InChIKey: BZRKCTWXNVTJAY-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS assessed as inhibition of [3H]L-arginine to [3H]L-citrulline conversion by scintillation counting
Measurement: IC50 = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 272.33, ALogP 2.65, HBA 5, HBD 1, PSA 63.69, QED 0.74
Compound (SMILES): COc1ccnc(CSc2nc3ccncc3[nH]2)c1
InChIKey: JACIDUBNAYTNAE-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS assessed as inhibition of [3H]L-arginine to [3H]L-citrulline conversion by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 272.33, ALogP 2.65, HBA 5, HBD 1, PSA 63.69, QED 0.74
Compound (SMILES): Cc1cc(O)nc(SCC(=O)c2ccc(NC(=O)c3ccccc3)cc2)n1
InChIKey: ZKCAAGFLDZQGRH-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.44, ALogP 3.72, HBA 6, HBD 2, PSA 92.18, QED 0.39
Compound (SMILES): Cc1cc(O)nc(SCC(=O)c2ccc(C(C)(C)C)cc2)n1
InChIKey: QMAHTCRPGFEJOU-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.43, ALogP 3.76, HBA 5, HBD 1, PSA 63.08, QED 0.53
Compound (SMILES): Cc1cc(O)nc(SCC(=O)c2ccc(Cl)cc2)n1
InChIKey: NGNBFAHURVSCGG-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 = 86400 nM (pChEMBL 4.059999942779541)
Descriptors: MW 294.76, ALogP 3.12, HBA 5, HBD 1, PSA 63.08, QED 0.53
Compound (SMILES): Cc1cc(O)nc(SCC(=O)c2ccc(O)cc2)n1
InChIKey: AZEYVCAPARHUDD-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 276.32, ALogP 2.17, HBA 6, HBD 2, PSA 83.31, QED 0.51
Compound (SMILES): Cc1cc(O)nc(SCC(=O)c2ccc3c(c2)OCCO3)n1
InChIKey: YOCPSWNLBPSEPL-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.35, ALogP 2.24, HBA 7, HBD 1, PSA 81.54, QED 0.53
Compound (SMILES): Cc1cc(O)nc(SCC(=O)c2ccc3c(c2)NC(=O)C3)n1
InChIKey: ZNBAASZQROSFAR-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.35, ALogP 1.96, HBA 6, HBD 2, PSA 92.18, QED 0.51
Compound (SMILES): Cc1cc(O)nc(SCC(=O)c2cccs2)n1
InChIKey: BUJNNVDRDXQSPZ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 266.35, ALogP 2.53, HBA 6, HBD 1, PSA 63.08, QED 0.52
Compound (SMILES): COC(=O)CSc1nc(C)cc(O)n1
InChIKey: NDOORHZZKWHUSR-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 214.25, ALogP 0.76, HBA 6, HBD 1, PSA 72.31, QED 0.45
Compound (SMILES): CC(=O)CSc1nc(C)cc(O)n1
InChIKey: SVUUYQJCKFMOIW-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 198.25, ALogP 1.17, HBA 5, HBD 1, PSA 63.08, QED 0.58
Compound (SMILES): Cc1cc(O)nc(SCC(=O)C(C)(C)C)n1
InChIKey: ILJHWOPYMZRUJN-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 240.33, ALogP 2.2, HBA 5, HBD 1, PSA 63.08, QED 0.65
Compound (SMILES): CCOC(=O)CC(=O)CSc1nc(C)cc(O)n1
InChIKey: LDHVRTTYVRCAAV-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 270.31, ALogP 1.11, HBA 7, HBD 1, PSA 89.38, QED 0.36
Compound (SMILES): Cc1cc(O)nc(SCC(=O)NCCCCc2ccccc2)n1
InChIKey: VGIVLGHUCVQJCA-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.44, ALogP 2.72, HBA 5, HBD 2, PSA 75.11, QED 0.44
Compound (SMILES): Cc1cc(O)nc(SCC(=O)NCCCCCCc2ccccc2)n1
InChIKey: YAGMJQSXXVLPGT-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.5, ALogP 3.5, HBA 5, HBD 2, PSA 75.11, QED 0.39
Compound (SMILES): COc1ccnc(CSC)c1
InChIKey: RNNQKEBHFREBQS-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS assessed as inhibition of [3H]L-arginine to [3H]L-citrulline conversion by scintillation counting
Measurement: IC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 169.25, ALogP 1.95, HBA 3, HBD 0, PSA 22.12, QED 0.69
Compound (SMILES): COc1cnc(CSC)cc1OC
InChIKey: IRHJIKNWYWYPQQ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS assessed as inhibition of [3H]L-arginine to [3H]L-citrulline conversion by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 199.28, ALogP 1.96, HBA 4, HBD 0, PSA 31.35, QED 0.74
Compound (SMILES): COc1ccnc(CSC)c1OC
InChIKey: KRXULBYKKCMJCN-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS assessed as inhibition of [3H]L-arginine to [3H]L-citrulline conversion by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 199.28, ALogP 1.96, HBA 4, HBD 0, PSA 31.35, QED 0.74
Compound (SMILES): COc1ccnc(CCc2nc3cc(Br)cnc3[nH]2)c1
InChIKey: NCNCDRDHFQNSFX-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS assessed as inhibition of [3H]L-arginine to [3H]L-citrulline conversion by scintillation counting
Measurement: IC50 = 8317.64 nM (pChEMBL 5.079999923706055)
Descriptors: MW 333.19, ALogP 2.91, HBA 4, HBD 1, PSA 63.69, QED 0.8
Compound (SMILES): COc1ccnc(CCc2nc3ccc(OC)nc3[nH]2)c1
InChIKey: POSBZSBKZBXTNF-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS assessed as inhibition of [3H]L-arginine to [3H]L-citrulline conversion by scintillation counting
Measurement: IC50 = 26302.68 nM (pChEMBL 4.579999923706055)
Descriptors: MW 284.32, ALogP 2.16, HBA 5, HBD 1, PSA 72.92, QED 0.78
Compound (SMILES): COc1ccnc(CCc2nc3c(C)ccnc3[nH]2)c1
InChIKey: UFFMLXIMOZMLNJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS assessed as inhibition of [3H]L-arginine to [3H]L-citrulline conversion by scintillation counting
Measurement: IC50 = 18620.87 nM (pChEMBL 4.730000019073486)
Descriptors: MW 268.32, ALogP 2.46, HBA 4, HBD 1, PSA 63.69, QED 0.79
Compound (SMILES): COc1ccnc(CCc2nc3c(C)cc(C)nc3[nH]2)c1
InChIKey: WTIYHTZINRBDAQ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS assessed as inhibition of [3H]L-arginine to [3H]L-citrulline conversion by scintillation counting
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 282.35, ALogP 2.76, HBA 4, HBD 1, PSA 63.69, QED 0.8
Compound (SMILES): COc1ccnc(CCc2nc3c(OCCc4ccccc4)ccnc3[nH]2)c1
InChIKey: QNXDIRKAMJNSMJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS assessed as inhibition of [3H]L-arginine to [3H]L-citrulline conversion by scintillation counting
Measurement: IC50 = 13803.84 nM (pChEMBL 4.860000133514404)
Descriptors: MW 374.44, ALogP 3.77, HBA 5, HBD 1, PSA 72.92, QED 0.51
Compound (SMILES): CCCCc1cnc2[nH]c(CCc3cc(OC)ccn3)nc2c1
InChIKey: XKSZROQVGSPHQO-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS assessed as inhibition of [3H]L-arginine to [3H]L-citrulline conversion by scintillation counting
Measurement: IC50 = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 310.4, ALogP 3.49, HBA 4, HBD 1, PSA 63.69, QED 0.73
Compound (SMILES): COc1ccnc(CCc2nc3cc(-c4ccccc4)cnc3[nH]2)c1
InChIKey: RQQOXRLDELSYCF-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS assessed as inhibition of [3H]L-arginine to [3H]L-citrulline conversion by scintillation counting
Measurement: IC50 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 330.39, ALogP 3.81, HBA 4, HBD 1, PSA 63.69, QED 0.6
Compound (SMILES): COc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: ZLMDMGVNLQHTAU-QMTYFTJSSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant CETP (unknown origin) assessed as inhibition of transfer of [3H]cholesteryl oleate or [3H]triolein using exogenous LDL and HDL in 2% human serum by liquid scintillation analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 619.52, ALogP 9.62, HBA 3, HBD 0, PSA 38.77, QED 0.26
Compound (SMILES): COCCN(C)Cc1c(-c2ccc(NC(=O)NOC)cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F
InChIKey: KQQDOLKHWXDVHM-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in CHO cells assessed as inhibition of GnRH-induced arachidonic acid release using [5,6,8,9,11,12,14,15-3H]arachidonic acid preincubated for 15 mins measured after 45 mins by scintillation counting
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 635.69, ALogP 4.97, HBA 9, HBD 2, PSA 106.83, QED 0.2
Compound (SMILES): O=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: FOECKIWHCOYYFL-UHFFFAOYSA-N
Target: P2Y purinoceptor 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96G91
Assay: Antagonist activity human P2Y11R expressed in human 1321N1 cells assessed as inhibition of ATP-induced [3H]inositol phosphate accumulation after 30 mins by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.51, ALogP 7.36, HBA 2, HBD 2, PSA 49.33, QED 0.32
Compound (SMILES): C=CCN1C(=O)N2CC(C)N=C2c2[nH]c(-c3cc(C)nn3C)nc21
InChIKey: OEFLPWOTNGXQME-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-mediated [3H]cAMP accumulation after 150 mins by scintillation counter
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 325.38, ALogP 1.7, HBA 5, HBD 1, PSA 82.41, QED 0.87
Compound (SMILES): C=CCN1C(=O)N2C[C@@H](C)N=C2c2[nH]c(-c3cc(C)nn3C)nc21
InChIKey: OEFLPWOTNGXQME-SNVBAGLBSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-mediated [3H]cAMP accumulation after 150 mins by scintillation counter
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 325.38, ALogP 1.7, HBA 5, HBD 1, PSA 82.41, QED 0.87
Compound (SMILES): C=CCN1C(=O)N2C[C@H](C)N=C2c2[nH]c(-c3cc(C)nn3C)nc21
InChIKey: OEFLPWOTNGXQME-JTQLQIEISA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-mediated [3H]cAMP accumulation after 150 mins by scintillation counter
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 325.38, ALogP 1.7, HBA 5, HBD 1, PSA 82.41, QED 0.87
Compound (SMILES): C=CCN1C(=O)N2CC(CC)N=C2c2[nH]c(-c3cc(C)nn3C)nc21
InChIKey: IDCILQLKRDAWDC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-mediated [3H]cAMP accumulation after 150 mins by scintillation counter
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 339.4, ALogP 2.09, HBA 5, HBD 1, PSA 82.41, QED 0.87
Compound (SMILES): Cc1cc(-c2nc3c([nH]2)C2=NC(C)CN2C(=O)N3Cc2ccccc2)n(C)n1
InChIKey: ASPRGIZZIKFUIQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-mediated [3H]cAMP accumulation after 150 mins by scintillation counter
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 375.44, ALogP 2.71, HBA 5, HBD 1, PSA 82.41, QED 0.76
Compound (SMILES): CCC1CN2C(=O)N(Cc3ccccc3)c3nc(-c4cc(C)nn4C)[nH]c3C2=N1
InChIKey: WORWRFFHAOPSQM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-mediated [3H]cAMP accumulation after 150 mins by scintillation counter
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 389.46, ALogP 3.1, HBA 5, HBD 1, PSA 82.41, QED 0.74
Compound (SMILES): CC[C@@H]1CN2C(=O)N(Cc3ccccc3)c3nc(-c4cc(C)nn4C)[nH]c3C2=N1
InChIKey: WORWRFFHAOPSQM-OAHLLOKOSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-mediated [3H]cAMP accumulation after 150 mins by scintillation counter
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 389.46, ALogP 3.1, HBA 5, HBD 1, PSA 82.41, QED 0.74
Compound (SMILES): CC[C@H]1CN2C(=O)N(Cc3ccccc3)c3nc(-c4cc(C)nn4C)[nH]c3C2=N1
InChIKey: WORWRFFHAOPSQM-HNNXBMFYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-mediated [3H]cAMP accumulation after 150 mins by scintillation counter
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 389.46, ALogP 3.1, HBA 5, HBD 1, PSA 82.41, QED 0.74
Compound (SMILES): CC(C)(N)C(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(F)c(F)c2)C1
InChIKey: WGKXETUOZHHSRI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP 2C9
Measurement: IC50 > 8900 nM (pChEMBL 5.051000118255615)
Descriptors: MW 429.45, ALogP 3.79, HBA 5, HBD 2, PSA 76.18, QED 0.66
Compound (SMILES): C=CCN1C(=O)N2CC(C)N=C2c2[nH]c(-c3cc(OC)nn3C)nc21
InChIKey: WPTSXIFWKZTXKU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-mediated [3H]cAMP accumulation after 150 mins by scintillation counter
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 341.38, ALogP 1.4, HBA 6, HBD 1, PSA 91.64, QED 0.85
Compound (SMILES): C=CCN1C(=O)N2CC(CC)N=C2c2[nH]c(-c3cc(OC)nn3C)nc21
InChIKey: KYWJAQQLSXJDBU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-mediated [3H]cAMP accumulation after 150 mins by scintillation counter
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 355.4, ALogP 1.79, HBA 6, HBD 1, PSA 91.64, QED 0.83
Compound (SMILES): C=CCN1C(=O)N2C[C@@H](CC)N=C2c2[nH]c(-c3cc(OC)nn3C)nc21
InChIKey: KYWJAQQLSXJDBU-SNVBAGLBSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-mediated [3H]cAMP accumulation after 150 mins by scintillation counter
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 355.4, ALogP 1.79, HBA 6, HBD 1, PSA 91.64, QED 0.83
Compound (SMILES): C=CCN1C(=O)N2C[C@H](CC)N=C2c2[nH]c(-c3cc(OC)nn3C)nc21
InChIKey: KYWJAQQLSXJDBU-JTQLQIEISA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-mediated [3H]cAMP accumulation after 150 mins by scintillation counter
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 355.4, ALogP 1.79, HBA 6, HBD 1, PSA 91.64, QED 0.83
Compound (SMILES): COc1cc(-c2nc3c([nH]2)C2=NC(C)CN2C(=O)N3Cc2ccccc2)n(C)n1
InChIKey: GUQZGHDGKRREHX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-mediated [3H]cAMP accumulation after 150 mins by scintillation counter
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 391.44, ALogP 2.41, HBA 6, HBD 1, PSA 91.64, QED 0.74
Compound (SMILES): COc1cc(-c2nc3c([nH]2)C2=N[C@H](C)CN2C(=O)N3Cc2ccccc2)n(C)n1
InChIKey: GUQZGHDGKRREHX-GFCCVEGCSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-mediated [3H]cAMP accumulation after 150 mins by scintillation counter
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 391.44, ALogP 2.41, HBA 6, HBD 1, PSA 91.64, QED 0.74
Compound (SMILES): COc1cc(-c2nc3c([nH]2)C2=N[C@@H](C)CN2C(=O)N3Cc2ccccc2)n(C)n1
InChIKey: GUQZGHDGKRREHX-LBPRGKRZSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-mediated [3H]cAMP accumulation after 150 mins by scintillation counter
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 391.44, ALogP 2.41, HBA 6, HBD 1, PSA 91.64, QED 0.74
Compound (SMILES): CCC1CN2C(=O)N(Cc3ccccc3)c3nc(-c4cc(OC)nn4C)[nH]c3C2=N1
InChIKey: NREAVSHWXOMIDU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-mediated [3H]cAMP accumulation after 150 mins by scintillation counter
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 405.46, ALogP 2.8, HBA 6, HBD 1, PSA 91.64, QED 0.71
Compound (SMILES): C=CCN1C(=O)N2CC(C)N=C2c2[nH]c(-c3cc(OCc4ccccc4)nn3C)nc21
InChIKey: TULQMGBITLITRW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-mediated [3H]cAMP accumulation after 150 mins by scintillation counter
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 417.47, ALogP 2.97, HBA 6, HBD 1, PSA 91.64, QED 0.62
Compound (SMILES): C=CCN1C(=O)N2CC(CC)N=C2c2[nH]c(-c3cc(OCc4ccccc4)nn3C)nc21
InChIKey: ULXDNGNUXJFVHV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-mediated [3H]cAMP accumulation after 150 mins by scintillation counter
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 431.5, ALogP 3.36, HBA 6, HBD 1, PSA 91.64, QED 0.58
Compound (SMILES): CC1CN2C(=O)N(Cc3ccccc3)c3nc(-c4cc(OCc5ccccc5)nn4C)[nH]c3C2=N1
InChIKey: AVCVCCQJIMUKOJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-mediated [3H]cAMP accumulation after 150 mins by scintillation counter
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 467.53, ALogP 3.98, HBA 6, HBD 1, PSA 91.64, QED 0.46
Compound (SMILES): CCC1CN2C(=O)N(Cc3ccccc3)c3nc(-c4cc(OCc5ccccc5)nn4C)[nH]c3C2=N1
InChIKey: QIQMUHOXVRMANV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-mediated [3H]cAMP accumulation after 150 mins by scintillation counter
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 481.56, ALogP 4.37, HBA 6, HBD 1, PSA 91.64, QED 0.42
Compound (SMILES): C=CCN1C(=O)N2CC(C)N=C2c2[nH]c(-c3cc(C)n(C)n3)nc21
InChIKey: VSTYOTDZKSRBAO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-mediated [3H]cAMP accumulation after 150 mins by scintillation counter
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 325.38, ALogP 1.7, HBA 5, HBD 1, PSA 82.41, QED 0.87
Compound (SMILES): C=CCN1C(=O)N2CC(CC)N=C2c2[nH]c(-c3cc(C)n(C)n3)nc21
InChIKey: JTGQLHAOPMIUBM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-mediated [3H]cAMP accumulation after 150 mins by scintillation counter
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 339.4, ALogP 2.09, HBA 5, HBD 1, PSA 82.41, QED 0.87
Compound (SMILES): C=CCN1C(=O)N2C[C@@H](C)N=C2c2[nH]c(-c3cc(C)n(C)n3)nc21
InChIKey: VSTYOTDZKSRBAO-SECBINFHSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-mediated [3H]cAMP accumulation after 150 mins by scintillation counter
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 325.38, ALogP 1.7, HBA 5, HBD 1, PSA 82.41, QED 0.87
Compound (SMILES): C=CCN1C(=O)N2C[C@H](C)N=C2c2[nH]c(-c3cc(C)n(C)n3)nc21
InChIKey: VSTYOTDZKSRBAO-VIFPVBQESA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-mediated [3H]cAMP accumulation after 150 mins by scintillation counter
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 325.38, ALogP 1.7, HBA 5, HBD 1, PSA 82.41, QED 0.87
Compound (SMILES): Cc1cc(-c2nc3c([nH]2)C2=NC(C)CN2C(=O)N3Cc2ccccc2)nn1C
InChIKey: VBUCJPOBSNVRTH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-mediated [3H]cAMP accumulation after 150 mins by scintillation counter
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 375.44, ALogP 2.71, HBA 5, HBD 1, PSA 82.41, QED 0.76
Compound (SMILES): CCC1CN2C(=O)N(Cc3ccccc3)c3nc(-c4cc(C)n(C)n4)[nH]c3C2=N1
InChIKey: FVGHHSAQBICAFA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-mediated [3H]cAMP accumulation after 150 mins by scintillation counter
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 389.46, ALogP 3.1, HBA 5, HBD 1, PSA 82.41, QED 0.74
Compound (SMILES): COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: MZZLGJHLQGUVPN-HAWMADMCSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in 95% human serum assessed as inhibition of transfer of [3H] cholesteryl oleate or [3H] triolein between LDL and HDL
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 637.51, ALogP 9.76, HBA 3, HBD 0, PSA 38.77, QED 0.25
Compound (SMILES): C=CCN1C(=O)N2CC(C)N=C2c2[nH]c(-c3cc(OC)no3)nc21
InChIKey: UTHNXMSRQGNVMB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-mediated [3H]cAMP accumulation after 150 mins by scintillation counter
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 328.33, ALogP 1.65, HBA 6, HBD 1, PSA 99.85, QED 0.86
Compound (SMILES): C=CCN1C(=O)N2CC(CC)N=C2c2[nH]c(-c3cc(OC)no3)nc21
InChIKey: ODQVSYSJORWZAV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-mediated [3H]cAMP accumulation after 150 mins by scintillation counter
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 342.36, ALogP 2.04, HBA 6, HBD 1, PSA 99.85, QED 0.84
Compound (SMILES): COc1cc(-c2nc3c([nH]2)C2=NC(C)CN2C(=O)N3Cc2ccccc2)on1
InChIKey: TZUCWLTXMJAOCP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-mediated [3H]cAMP accumulation after 150 mins by scintillation counter
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 378.39, ALogP 2.66, HBA 6, HBD 1, PSA 99.85, QED 0.75
Compound (SMILES): CCC1CN2C(=O)N(Cc3ccccc3)c3nc(-c4cc(OC)no4)[nH]c3C2=N1
InChIKey: BQKYZCOYBSFRCQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-mediated [3H]cAMP accumulation after 150 mins by scintillation counter
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 392.42, ALogP 3.05, HBA 6, HBD 1, PSA 99.85, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(c1)NC(=O)C21CCCC1
InChIKey: WMXJYEDCJIDCNY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 360.46, ALogP 4.32, HBA 2, HBD 2, PSA 58.2, QED 0.86
Compound (SMILES): COc1ccc(C[C@H](C)NC[C@H](O)c2cc(O)cc(O)c2)c2ccccc12
InChIKey: MLQLUFQBFMFXJO-QKKBWIMNSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in HEK 293 cells assessed as stimulation of cAMP accumulation by protein kinase binding assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 367.45, ALogP 3.51, HBA 5, HBD 4, PSA 81.95, QED 0.51
Compound (SMILES): CC[C@H](Cc1ccc(O)cc1)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: KFRXJKMLZFERKO-KDOFPFPSSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10608
Assay: Agonist activity beta2-adrenergic receptor in rat ventricular myocytes assessed as cell contraction following electrical stimulation by optical edge tracking method using photodiode array
Measurement: EC50 = 8551 nM (pChEMBL 5.070000171661377)
Descriptors: MW 317.39, ALogP 2.45, HBA 5, HBD 5, PSA 92.95, QED 0.54
Compound (SMILES): CC[C@@H](Cc1ccc(O)cc1)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: KFRXJKMLZFERKO-KSSFIOAISA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-(R,R')-methoxyfenoterol from human beta2 adrenergic receptor expressed in HEK cells by liquid scintillation counting analysis
Measurement: Ki = 293.76 nM (pChEMBL 6.53000020980835)
Descriptors: MW 317.39, ALogP 2.45, HBA 5, HBD 5, PSA 92.95, QED 0.54
Compound (SMILES): C[C@H](Cc1ccc2ccccc2c1)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: LGUXLVJQUKRZBO-SZNDQCEHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in HEK 293 cells assessed as stimulation of cAMP accumulation by protein kinase binding assay
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 337.42, ALogP 3.51, HBA 4, HBD 4, PSA 72.72, QED 0.56
Compound (SMILES): C[C@@H](Cc1ccc2ccccc2c1)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: LGUXLVJQUKRZBO-QKKBWIMNSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in HEK 293 cells assessed as stimulation of cAMP accumulation by protein kinase binding assay
Measurement: EC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 337.42, ALogP 3.51, HBA 4, HBD 4, PSA 72.72, QED 0.56
Compound (SMILES): COc1ccc(C[C@@H](C)NC[C@H](O)c2cc(O)cc(O)c2)c2ccccc12
InChIKey: MLQLUFQBFMFXJO-SZNDQCEHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10608
Assay: Agonist activity beta2-adrenergic receptor in rat ventricular myocytes assessed as cell contraction following electrical stimulation by optical edge tracking method using photodiode array
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 367.45, ALogP 3.51, HBA 5, HBD 4, PSA 81.95, QED 0.51
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)C(c1ccccc1)c1ccccc1
InChIKey: QJBVDFJPKVWCPF-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity of glucocorticoid receptor ligand binding domain expressed in human NP-1 Hela cells co-expressing GAL4 DNA binding domain by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.46, ALogP 4.94, HBA 3, HBD 1, PSA 41.99, QED 0.72
Compound (SMILES): COc1ccc(C(c2ccccc2)C(C)(C)C(=O)Nc2nccs2)cc1
InChIKey: PNQYBFZDYCCUAN-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity of glucocorticoid receptor ligand binding domain expressed in human NP-1 Hela cells co-expressing GAL4 DNA binding domain by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.49, ALogP 4.95, HBA 4, HBD 1, PSA 51.22, QED 0.67
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)[C@@H](c1ccccc1)c1ccc(O)c(F)c1
InChIKey: HLRQXZBFIYYNOH-INIZCTEOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity of glucocorticoid receptor in human A549 cells assessed as inhibition of IL1beta-stimulated NFkappaB-dependent E-selectin transcription by luciferase reporter gene assay
Measurement: EC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 371.44, ALogP 4.18, HBA 5, HBD 2, PSA 75.11, QED 0.71
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)[C@@H](c1ccccc1)c1ccc(O)c(Br)c1
InChIKey: QQKBWCGBYVCTHF-INIZCTEOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity of glucocorticoid receptor in human A549 cells assessed as inhibition of IL1beta-stimulated NFkappaB-dependent E-selectin transcription by luciferase reporter gene assay
Measurement: EC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 432.34, ALogP 4.8, HBA 5, HBD 2, PSA 75.11, QED 0.61