lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(Cc1cccc(-c2ccc(CC(=O)O)cc2)c1)C(=O)O
InChIKey: LKFURSCGLGQBTA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]SYM2081 from rat recombinant iGluR5-1b expressed in baculovirus-infected insect Sf9 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 299.33, ALogP 1.94, HBA 3, HBD 3, PSA 100.62, QED 0.76
Compound (SMILES): CS(=O)(=O)NC1C=CC(CCC(=O)NNC(=O)Cc2ccc(Cl)c(Cl)c2)=CC1
InChIKey: ZYSNMDZTNMILCO-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human recombinant NR1/NR2B receptor expressed in frog oocytes assessed as inhibition of glutamate/glycine-induced current by two electrode voltage clamp method
Measurement: IC50 = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 446.36, ALogP 2.27, HBA 4, HBD 3, PSA 104.37, QED 0.56
Compound (SMILES): NC(Cc1cc(Cl)c(Cl)c(-c2ccccc2C(=O)O)c1)C(=O)O
InChIKey: QBEOINRZIGMRMS-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]SYM2081 from rat recombinant iGluR5-1b expressed in baculovirus-infected insect Sf9 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 354.19, ALogP 3.31, HBA 3, HBD 3, PSA 100.62, QED 0.76
Compound (SMILES): NC(Cc1cc(Cl)c(Cl)c(-c2cccc(C(=O)O)c2)c1)C(=O)O
InChIKey: GYQQZBHHWTWPIA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Displacement of [3H]-kainate from rat recombinant GluK3 receptor expressed in baculovirus infected insect Sf9 cell membranes after 60 mins
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 354.19, ALogP 3.31, HBA 3, HBD 3, PSA 100.62, QED 0.76
Compound (SMILES): CC(=O)Nc1ccc2c(c1)/C(=C1/Nc3ccc(Br)cc3/C1=N\O)C(=O)N2
InChIKey: GRUIILCSOKHKOL-TXNUIROASA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of GST-fused rat recombinant DYRK1A expressed in Escherichia coli assessed as [gamma-33P]ATP incorporation after 10 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.23, ALogP 3.37, HBA 5, HBD 4, PSA 102.82, QED 0.33
Compound (SMILES): CS(=O)(=O)Nc1ccc(CCC(=O)NNC(=O)Nc2ccc(Cl)c(Cl)c2)cc1
InChIKey: BRFSAHREHOBUQM-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human recombinant NR1/NR2B receptor expressed in frog oocytes assessed as inhibition of glutamate/glycine-induced current by two electrode voltage clamp method
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 445.33, ALogP 3.15, HBA 4, HBD 4, PSA 116.4, QED 0.51
Compound (SMILES): CS(=O)(=O)Nc1ccc(CCC(=O)NNCCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: XAKGEHHPSWATME-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human recombinant NR1/NR2B receptor expressed in frog oocytes assessed as inhibition of glutamate/glycine-induced current by two electrode voltage clamp method
Measurement: IC50 = 4810 nM (pChEMBL 5.320000171661377)
Descriptors: MW 430.36, ALogP 3.16, HBA 4, HBD 3, PSA 87.3, QED 0.42
Compound (SMILES): CC(=O)Nc1ccc2c(c1)/C(=C1/Nc3ccc(Br)cc3C1=O)C(=O)N2
InChIKey: BKLVJGBLXVWFCJ-NXVVXOECSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of GST-fused rat recombinant DYRK1A expressed in Escherichia coli assessed as [gamma-33P]ATP incorporation after 10 mins by scintillation counting
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 398.22, ALogP 3.38, HBA 4, HBD 3, PSA 87.3, QED 0.64
Compound (SMILES): CS(=O)(=O)Nc1ccc(CCC(=O)NCCCNc2ccc(Cl)c(Cl)c2)cc1
InChIKey: DBOUFWRXCYZPIJ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human recombinant NR1/NR2B receptor expressed in frog oocytes assessed as inhibition of glutamate/glycine-induced current by two electrode voltage clamp method
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 444.38, ALogP 3.92, HBA 4, HBD 3, PSA 87.3, QED 0.49
Compound (SMILES): NC(Cc1cc(Cl)c(Cl)c(-c2ccc(C(=O)O)cc2)c1)C(=O)O
InChIKey: HSDSNDNKMKXBJE-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]SYM2081 from rat recombinant iGluR5-1b expressed in baculovirus-infected insect Sf9 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 354.19, ALogP 3.31, HBA 3, HBD 3, PSA 100.62, QED 0.76
Compound (SMILES): CC(C)(C)c1cc[n+](CCCCCCCCCCCC[n+]2ccc(C(C)(C)C)cc2)cc1.[Br-].[Br-]
InChIKey: ZJZSCFPXURIQES-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 438.74, ALogP 7.46, HBA 0, HBD 0, PSA 7.76, QED 0.23
Compound (SMILES): O=C1Nc2c(Br)cc([N+](=O)[O-])cc2/C1=C1/Nc2ccccc2/C1=N\O
InChIKey: XXWJDXSWYIQCHN-FQJRYBMTSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of GST-fused rat recombinant DYRK1A expressed in Escherichia coli assessed as [gamma-33P]ATP incorporation after 10 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.18, ALogP 3.32, HBA 6, HBD 3, PSA 116.86, QED 0.29
Compound (SMILES): CS(=O)(=O)Nc1ccc(CCC(=O)NNC(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIKey: NBJDHGPCOSRKPB-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human recombinant NR1/NR2B receptor expressed in frog oocytes assessed as inhibition of glutamate/glycine-induced current by two electrode voltage clamp method
Measurement: IC50 = 521 nM (pChEMBL 6.28000020980835)
Descriptors: MW 430.31, ALogP 2.76, HBA 4, HBD 3, PSA 104.37, QED 0.61
Compound (SMILES): CS(=O)(=O)Nc1ccc(CCC(=O)NN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1
InChIKey: POQGXFBIGGEZEM-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human recombinant NR1/NR2B receptor expressed in frog oocytes assessed as inhibition of glutamate/glycine-induced current by two electrode voltage clamp method
Measurement: IC50 = 41800 nM (pChEMBL 4.380000114440918)
Descriptors: MW 456.31, ALogP 2.62, HBA 5, HBD 2, PSA 112.65, QED 0.65
Compound (SMILES): CS(=O)(=O)Nc1ccc(CCC(=O)NCCNc2ccc(Cl)c(Cl)c2)cc1
InChIKey: QPFWHHDALKWIKE-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human recombinant NR1/NR2B receptor expressed in frog oocytes assessed as inhibition of glutamate/glycine-induced current by two electrode voltage clamp method
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 430.36, ALogP 3.53, HBA 4, HBD 3, PSA 87.3, QED 0.53
Compound (SMILES): CS(=O)(=O)Nc1ccc(OCCNCCNc2ccc(Cl)c(Cl)c2)cc1
InChIKey: ZODXHEFTTJWNPK-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human recombinant NR1/NR2B receptor expressed in frog oocytes assessed as inhibition of glutamate/glycine-induced current by two electrode voltage clamp method
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 418.35, ALogP 3.45, HBA 5, HBD 3, PSA 79.46, QED 0.52
Compound (SMILES): CS(=O)(=O)Nc1ccc(OCC(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIKey: FQRJEVZKXXYICG-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human recombinant NR1/NR2B receptor expressed in frog oocytes assessed as inhibition of glutamate/glycine-induced current by two electrode voltage clamp method
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 458.37, ALogP 3.09, HBA 5, HBD 1, PSA 78.95, QED 0.72
Compound (SMILES): NC(Cc1cc(Cl)c(Cl)c(-c2ccccc2O)c1)C(=O)O
InChIKey: NNZPKBBYXXVXHH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]SYM2081 from rat recombinant iGluR5-1b expressed in baculovirus-infected insect Sf9 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 326.18, ALogP 3.32, HBA 3, HBD 3, PSA 83.55, QED 0.8
Compound (SMILES): O=C1Nc2c(Br)cc([N+](=O)[O-])cc2/C1=C1/Nc2ccccc2C1=O
InChIKey: WNIPCLVASGBUHK-OWBHPGMISA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of GST-fused rat recombinant DYRK1A expressed in Escherichia coli assessed as [gamma-33P]ATP incorporation after 10 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.16, ALogP 3.33, HBA 5, HBD 2, PSA 101.34, QED 0.44
Compound (SMILES): Nc1ccc2c(c1)/C(=C1/Nc3ccccc3C1=O)C(=O)N2
InChIKey: UKVQMBJHWHGXOI-YPKPFQOOSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of GST-fused rat recombinant DYRK1A expressed in Escherichia coli assessed as [gamma-33P]ATP incorporation after 10 mins by scintillation counting
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 277.28, ALogP 2.24, HBA 4, HBD 3, PSA 84.22, QED 0.51
Compound (SMILES): CS(=O)(=O)Nc1ccc(CCC(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIKey: YVRFSXFVZYSIMZ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human recombinant NR1/NR2B receptor expressed in frog oocytes assessed as inhibition of glutamate/glycine-induced current by two electrode voltage clamp method
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 456.4, ALogP 3.65, HBA 4, HBD 1, PSA 69.72, QED 0.72
Compound (SMILES): CS(=O)(=O)Nc1ccc(CCC(=O)NC/C=C/c2ccc(Cl)c(Cl)c2)cc1
InChIKey: DYDYWAUIPSJJSN-NSCUHMNNSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human recombinant NR1/NR2B receptor expressed in frog oocytes assessed as inhibition of glutamate/glycine-induced current by two electrode voltage clamp method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 427.35, ALogP 4.13, HBA 3, HBD 2, PSA 75.27, QED 0.67
Compound (SMILES): CC(CP(=O)(O)O)OCCn1cnc2c(=O)[nH]cnc21
InChIKey: HPZQUAFTZVHCSN-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human recombinant HGPRT expressed in Escherichia coli by spectrophotometric assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 302.23, ALogP -0.3, HBA 6, HBD 3, PSA 130.33, QED 0.62
Compound (SMILES): CCC(CP(=O)(O)O)OCCn1cnc2c(=O)[nH]cnc21
InChIKey: WLWRLYCRISPQDH-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human recombinant HGPRT expressed in Escherichia coli by spectrophotometric assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 316.25, ALogP 0.09, HBA 6, HBD 3, PSA 130.33, QED 0.62
Compound (SMILES): CC(=O)c1cc2c(o1)C(=O)c1cccc(O)c1C2=O
InChIKey: RABXYJBFTPBKKL-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 induced STAT3 phosphorylation at Tyr705 residue in human MCF7 cells preincubated for 1 hr followed by IL-6 stimulation and measured after 1 hr by Western blot analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 256.21, ALogP 1.96, HBA 5, HBD 1, PSA 84.58, QED 0.67
Compound (SMILES): CC(CP(=O)(O)O)OCCn1cnc2c(=O)[nH]c(N)nc21
InChIKey: XUOAETDFEFTPTL-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human recombinant HGPRT expressed in Escherichia coli by spectrophotometric assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 317.24, ALogP -0.72, HBA 7, HBD 4, PSA 156.35, QED 0.51
Compound (SMILES): CCCCCc1cc[n+](CCCCCCCCCCCC[n+]2ccc(CCCCC)c(CCCCC)c2)cc1CCCCC.[Cl-].[Cl-]
InChIKey: CUQFEUQWRZJIAM-UHFFFAOYSA-L
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Inhibition of porcine pancreatic PLA2 after 1 hr by radiometric method
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 607.07, ALogP 11.79, HBA 0, HBD 0, PSA 7.76, QED 0.06
Compound (SMILES): CCCCC(CCCC)c1cc[n+](CCCCCCCCCCCC[n+]2ccc(C(CCCC)CCCC)cc2)cc1.[Cl-].[Cl-]
InChIKey: RDCIPDPZONFDFN-UHFFFAOYSA-L
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Inhibition of porcine pancreatic PLA2 after 1 hr by radiometric method
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 579.01, ALogP 11.79, HBA 0, HBD 0, PSA 7.76, QED 0.07
Compound (SMILES): CCC(CP(=O)(O)O)OCCn1cnc2c(=O)[nH]c(N)nc21
InChIKey: RGMQGNHVNYSQHV-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human recombinant HGPRT expressed in Escherichia coli by spectrophotometric assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 331.27, ALogP -0.33, HBA 7, HBD 4, PSA 156.35, QED 0.5
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H]1O
InChIKey: IBYWUFHJUDTSOC-SOVPELCUSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from GRP94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 281.23, ALogP -1.89, HBA 9, HBD 4, PSA 156.61, QED 0.49
Compound (SMILES): NC(=O)c1cc[n+](C/C=C/C[n+]2ccc(/C=N/O)c(F)c2)cc1.[Br-].[Br-]
InChIKey: ZJHMNLGMWXYBRI-SEPHDYHBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of OP compound induced inhibition of recombinant human AChE using ATCh as substrate by Ellman's method
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 316.34, ALogP 0.56, HBA 3, HBD 2, PSA 83.44, QED 0.27
Compound (SMILES): OC[C@H]1O[C@@H](S[C@@H]2CO[C@@H](OCc3ccccc3)[C@@H](O)C2)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: XCAXFAYZOFLGOH-MWVUGINQSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: Inhibition of Escherichia coli beta-galactosidase by Lineweaver-Burke plot analysis
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 402.47, ALogP -0.79, HBA 9, HBD 5, PSA 128.84, QED 0.42
Compound (SMILES): COc1ccc(C2=NN(Cc3ccc(CN4CCOCC4)cc3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC.Cl
InChIKey: WDWRDERIERMNKE-KZDWWKKTSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D catalytic domain cloned from human HL60 cells assessed as inhibition of cAMP hydrolysis
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 475.59, ALogP 3.86, HBA 6, HBD 0, PSA 63.6, QED 0.57
Compound (SMILES): CNC(=O)CN1CCN(c2ccc(Nc3ncc4ccn(Cc5cc(F)cc(F)c5)c4n3)cc2)CC1
InChIKey: CWGDWEGCDNAPAD-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 in IL4-stimulated human FW4 reporter cells by luciferase assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 491.55, ALogP 3.37, HBA 7, HBD 2, PSA 78.32, QED 0.41
Compound (SMILES): Fc1ccc(Cn2ccc3cnc(Nc4ccc(N5CCOCC5)cc4)nc32)cc1
InChIKey: UCLVLFWDFAANAS-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 in IL4-stimulated human FW4 reporter cells by luciferase assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 403.46, ALogP 4.2, HBA 6, HBD 1, PSA 55.21, QED 0.54
Compound (SMILES): CN1CCCc2cc3c(cc2-c2ccccc2CC1)OCO3
InChIKey: IPSSDOFRDHFANX-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 4748 nM (pChEMBL 5.320000171661377)
Descriptors: MW 295.38, ALogP 3.5, HBA 3, HBD 0, PSA 21.7, QED 0.74
Compound (SMILES): c1ccc(Cn2ccc3cnc(Nc4ccc(N5CCOCC5)cc4)nc32)cc1
InChIKey: JHUSCZPWSXRXGQ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 in IL4-stimulated human FW4 reporter cells by luciferase assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 385.47, ALogP 4.06, HBA 6, HBD 1, PSA 55.21, QED 0.56
Compound (SMILES): CCSC1=NC(c2ccccc2)=NN(c2ccccc2)c2ccccc21
InChIKey: ZDSWXUOXBVJWOH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.48, ALogP 5.7, HBA 4, HBD 0, PSA 27.96, QED 0.6
Compound (SMILES): N=C(c1ccccc1Cl)c1ccccc1N(NC(=O)c1ccccc1)c1ccccc1
InChIKey: HFRGXYKHDVLEOJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.92, ALogP 6.24, HBA 3, HBD 2, PSA 56.19, QED 0.28
Compound (SMILES): O=C(CBr)c1sc(Br)cc1Br
InChIKey: VLASTNAYSUDRTA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by liquid scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 362.87, ALogP 3.85, HBA 2, HBD 0, PSA 17.07, QED 0.58
Compound (SMILES): O=C(CCCCl)c1csc(Cl)c1Cl
InChIKey: FCNAOJXSMDJGML-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 257.57, ALogP 4.26, HBA 2, HBD 0, PSA 17.07, QED 0.58
Compound (SMILES): CC(=O)OCC(=O)c1csc(Cl)c1Cl
InChIKey: VIWUZDDDWGXKHU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 253.11, ALogP 2.8, HBA 4, HBD 0, PSA 43.37, QED 0.61
Compound (SMILES): Ic1c(I)c(I)c2[nH]cnc2c1I
InChIKey: ZUHFPYANLLWSJR-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2 alpha catalytic subunit expressed in Escherichia coli BE21 (DE3) assessed as [33P]gamma-ATP incorporation into P2B substrate after 15 mins by scintillation counting
Measurement: Ki = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 621.72, ALogP 3.98, HBA 1, HBD 1, PSA 28.68, QED 0.27
Compound (SMILES): Cc1ccccc1CC1c2ccc(O)cc2CCN1C
InChIKey: HKYVEEPQWZMBJJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 3019 nM (pChEMBL 5.519999980926514)
Descriptors: MW 267.37, ALogP 3.47, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): CCc1cc(OC)ccc1C1Cc2ccccc2CN1C
InChIKey: KTAAQEHLGMUIRW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in CHO cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 281.4, ALogP 3.99, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): COc1ccc(C2=NN(Cc3ccc(CN4CCOCC4)cc3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIKey: FGIZZKGOFBXORG-BJKOFHAPSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D catalytic domain cloned from human HL60 cells assessed as inhibition of cAMP hydrolysis
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 475.59, ALogP 3.86, HBA 6, HBD 0, PSA 63.6, QED 0.57
Compound (SMILES): Fc1ccccc1Cn1ccc2cnc(Nc3ccc(N4CCOCC4)cc3)nc21
InChIKey: SPAKBFOXUYBPRT-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 in IL4-stimulated human FW4 reporter cells by luciferase assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 403.46, ALogP 4.2, HBA 6, HBD 1, PSA 55.21, QED 0.54
Compound (SMILES): Fc1cc(F)cc(Cn2ccc3cnc(Nc4ccc(N5CCOCC5)cc4)nc32)c1
InChIKey: BKXBJRBGRSFVLX-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 in IL4-stimulated human FW4 reporter cells by luciferase assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 421.45, ALogP 4.34, HBA 6, HBD 1, PSA 55.21, QED 0.52
Compound (SMILES): c1ccc(-c2nc(-c3ccccc3)n(-c3ccccc3)n2)cc1
InChIKey: ZUADNMDNEIWVSE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 297.36, ALogP 4.6, HBA 3, HBD 0, PSA 30.71, QED 0.55
Compound (SMILES): CC(N)Cc1cc(Cl)cs1.Cl
InChIKey: SOKIIZHWNKYYMV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 175.68, ALogP 2.29, HBA 2, HBD 1, PSA 26.02, QED 0.73
Compound (SMILES): OC(CCl)c1sc(Br)c(Br)c1Br
InChIKey: CCAMZTRVTNSFKI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by liquid scintillation counting
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 399.33, ALogP 4.31, HBA 2, HBD 1, PSA 20.23, QED 0.74
Compound (SMILES): O=C(Nn1c2ccccc2c2ccccc21)c1ccccc1
InChIKey: JXAKJRCLFWFYFT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 286.33, ALogP 4.18, HBA 2, HBD 1, PSA 34.03, QED 0.59
Compound (SMILES): Fc1cccc(Cn2ccc3cnc(Nc4ccc(N5CCOCC5)cc4)nc32)c1
InChIKey: WYQMXGDAJRQRIO-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 in IL4-stimulated human FW4 reporter cells by luciferase assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 403.46, ALogP 4.2, HBA 6, HBD 1, PSA 55.21, QED 0.54
Compound (SMILES): Fc1cc(F)cc(Cn2ccc3cnc(Nc4ccc(N5CCNCC5)cc4)nc32)c1
InChIKey: UBRNKTCMVOHXFF-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 in IL4-stimulated human FW4 reporter cells by luciferase assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 420.47, ALogP 3.91, HBA 6, HBD 2, PSA 58.01, QED 0.51
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4ccn(Cc5cc(F)cc(F)c5)c4n3)cc2)CC1
InChIKey: NUGHKDSVAMDXTJ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 in IL4-stimulated human FW4 reporter cells by luciferase assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 434.49, ALogP 4.25, HBA 6, HBD 1, PSA 49.22, QED 0.51
Compound (SMILES): OCCN1CCN(c2ccc(Nc3ncc4ncn(Cc5cc(F)cc(F)c5)c4n3)cc2)CC1
InChIKey: QMQPMPDJBZTFMR-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 in IL4-stimulated human FW4 reporter cells by luciferase assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 465.51, ALogP 3.01, HBA 8, HBD 2, PSA 82.34, QED 0.43
Compound (SMILES): O=Nn1c2ccccc2c2cc(Cl)ccc21
InChIKey: TWYFKGGOHHQTDL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 230.65, ALogP 3.98, HBA 3, HBD 0, PSA 34.36, QED 0.58
Compound (SMILES): COc1cc2c(cc1OC)C(=O)CC2
InChIKey: IHMQOBPGHZFGLC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 192.21, ALogP 1.83, HBA 3, HBD 0, PSA 35.53, QED 0.72
Compound (SMILES): CC(=O)c1ccc(Cl)cc1
InChIKey: BUZYGTVTZYSBCU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 154.6, ALogP 2.54, HBA 1, HBD 0, PSA 17.07, QED 0.57
Compound (SMILES): NCC[C@@H](Oc1cccc2ccccc12)c1cccs1
InChIKey: ZMXLKLOJDLMZFC-MRXNPFEDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human recombinant DAT expressed in HEK293 cells
Measurement: Ki = 3549 nM (pChEMBL 5.449999809265137)
Descriptors: MW 283.4, ALogP 4.37, HBA 3, HBD 1, PSA 35.25, QED 0.75
Compound (SMILES): NCCN1CCN(c2ccc(Nc3ncc4ccn(Cc5cc(F)cc(F)c5)c4n3)cc2)CC1
InChIKey: OSTIUWSBIRQLMS-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 in IL4-stimulated human FW4 reporter cells by luciferase assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 463.54, ALogP 3.58, HBA 7, HBD 2, PSA 75.24, QED 0.44
Compound (SMILES): O=Cc1cc(Br)c(Br)s1
InChIKey: CHRAVDVWAPGZOY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 269.94, ALogP 3.09, HBA 2, HBD 0, PSA 17.07, QED 0.72
Compound (SMILES): CCOC(=O)c1sc(C)c(C)c1O
InChIKey: MTZFLGCXNXFYGO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 200.26, ALogP 2.25, HBA 4, HBD 1, PSA 46.53, QED 0.74
Compound (SMILES): CCOC(=O)c1sc(SC(C)=O)cc1O
InChIKey: RJJJBZTUCSEENX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by liquid scintillation counting
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 246.31, ALogP 2.27, HBA 6, HBD 1, PSA 63.6, QED 0.65
Compound (SMILES): CCOC(=O)c1cccs1
InChIKey: JZGZKRJVTIRPOK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 156.21, ALogP 1.92, HBA 3, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): NCC[C@H](Oc1cccc2ccccc12)c1cccs1
InChIKey: ZMXLKLOJDLMZFC-INIZCTEOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human recombinant DAT expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 283.4, ALogP 4.37, HBA 3, HBD 1, PSA 35.25, QED 0.75
Compound (SMILES): COc1ccc(C2=NN(CCCCCNCC[C@@H](Oc3cccc4ccccc34)c3cccs3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIKey: QOGSMHDQGODXBS-BEJSXWRTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human recombinant DAT expressed in HEK293 cells
Measurement: Ki = 857 nM (pChEMBL 6.070000171661377)
Descriptors: MW 637.85, ALogP 8.02, HBA 7, HBD 1, PSA 72.39, QED 0.11
Compound (SMILES): COc1ccc(C2=NN(CCCCCNCC[C@H](Oc3cccc4ccccc34)c3cccs3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIKey: QOGSMHDQGODXBS-HHMOXRITSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human recombinant DAT expressed in HEK293 cells
Measurement: Ki = 4598 nM (pChEMBL 5.340000152587891)
Descriptors: MW 637.85, ALogP 8.02, HBA 7, HBD 1, PSA 72.39, QED 0.11
Compound (SMILES): Oc1ccc2c(c1)CCN1Cc3ccccc3CC21
InChIKey: QXUOSGAFYZBCAK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 251.33, ALogP 3.05, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): COc1ccc2c(c1)CCN(C)C2Cc1ccccc1C
InChIKey: JVAVTGGGYFPSIB-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 2349 nM (pChEMBL 5.630000114440918)
Descriptors: MW 281.4, ALogP 3.78, HBA 2, HBD 0, PSA 12.47, QED 0.85
Compound (SMILES): COc1ccc(C2=NN(Cc3cccc(CN4CCOCC4)c3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIKey: APJGHPHCHXMDTK-BJKOFHAPSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D catalytic domain cloned from human HL60 cells assessed as inhibition of cAMP hydrolysis
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 475.59, ALogP 3.86, HBA 6, HBD 0, PSA 63.6, QED 0.57
Compound (SMILES): O=C(O)CN1CCN(c2ccc(Nc3ncc4ccn(Cc5cc(F)cc(F)c5)c4n3)cc2)CC1
InChIKey: NDGVHMLPQLCZGY-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 in IL4-stimulated human FW4 reporter cells by luciferase assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 478.5, ALogP 3.71, HBA 7, HBD 2, PSA 86.52, QED 0.42
Compound (SMILES): CN(C)c1ccc2nc(C=C(C#N)C#N)sc2c1
InChIKey: UQHXJXMMDYCCRY-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to amyloid beta (1 to 42) (unknown origin) fibrils
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 254.32, ALogP 2.79, HBA 5, HBD 0, PSA 63.71, QED 0.77
Compound (SMILES): COc1ccc2c(c1)CCN(C)Cc1ccccc1CC2
InChIKey: SXNYQFGWYSVRLE-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 1727 nM (pChEMBL 5.760000228881836)
Descriptors: MW 281.4, ALogP 3.47, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): COc1ccc2c(c1)CCN1CCc3ccccc3C21
InChIKey: WJXQBRZOHAKKTH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 2116 nM (pChEMBL 5.670000076293945)
Descriptors: MW 265.36, ALogP 3.2, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): Oc1ccc2c(c1)CCN1CCc3ccccc3C21
InChIKey: WKDIBUGWHRYVFS-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in CHO cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 251.33, ALogP 2.9, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): COc1ccc(C2=NN(CC(=O)NCCCn3ccnc3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIKey: RRNXURXVGGKEOL-RBUKOAKNSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D catalytic domain cloned from human HL60 cells assessed as inhibition of cAMP hydrolysis
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 451.53, ALogP 2.24, HBA 7, HBD 1, PSA 98.05, QED 0.47
Compound (SMILES): COc1ccc(C2=NN(CCOCCn3ccnc3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIKey: CBRDUSXEWNXAHP-RBUKOAKNSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D catalytic domain cloned from human HL60 cells assessed as inhibition of cAMP hydrolysis
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 424.5, ALogP 2.75, HBA 7, HBD 0, PSA 78.18, QED 0.46
Compound (SMILES): COc1ccc(C2=NN(C/C=C/Cn3ccnc3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIKey: IGHBBDMZIFZXDF-OBNUAKFSSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D catalytic domain cloned from human HL60 cells assessed as inhibition of cAMP hydrolysis
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 406.49, ALogP 3.29, HBA 6, HBD 0, PSA 68.95, QED 0.66
Compound (SMILES): COc1ccc(C2=NN(Cc3ccc(Cn4ccnc4)cc3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIKey: QTASPQPKKWVMSC-XZOQPEGZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D catalytic domain cloned from human HL60 cells assessed as inhibition of cAMP hydrolysis
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 456.55, ALogP 4.28, HBA 6, HBD 0, PSA 68.95, QED 0.5
Compound (SMILES): COc1ccc(C2=NN(Cc3ccccc3CN3CCOCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIKey: DDGHPJZJWOFCQC-BJKOFHAPSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D catalytic domain cloned from human HL60 cells assessed as inhibition of cAMP hydrolysis
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 475.59, ALogP 3.86, HBA 6, HBD 0, PSA 63.6, QED 0.57
Compound (SMILES): CN(C)c1ccc2nc(/C=C/c3ccc(C=C(C#N)C#N)cc3)sc2c1
InChIKey: VZJRHAXQMHTCSW-JXMROGBWSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to amyloid beta (1 to 42) (unknown origin) fibrils
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 356.45, ALogP 4.96, HBA 5, HBD 0, PSA 63.71, QED 0.62
Compound (SMILES): COc1ccc(C2=NN(Cc3ccc(CN4CCOCC4)cc3)C(=O)CC2)cc1OC
InChIKey: DDTKYSISTKVJJL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D catalytic domain cloned from human HL60 cells assessed as inhibition of cAMP hydrolysis
Measurement: IC50 = 45.9 nM (pChEMBL 7.340000152587891)
Descriptors: MW 423.51, ALogP 3.06, HBA 6, HBD 0, PSA 63.6, QED 0.68
Compound (SMILES): COc1ccc(C2=NN(Cc3ccc(CN4CCOCC4)cc3)C(=O)[C@@H]3C[C@H]23)cc1OC
InChIKey: QVJXVGDFFQSLTG-LEWJYISDSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D catalytic domain cloned from human HL60 cells assessed as inhibition of cAMP hydrolysis
Measurement: IC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 435.52, ALogP 2.92, HBA 6, HBD 0, PSA 63.6, QED 0.67
Compound (SMILES): Cc1c(CC(=O)Cl)csc1C(=O)CCl
InChIKey: SYRREYKRLNGJKH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by liquid scintillation counting
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 251.13, ALogP 2.79, HBA 3, HBD 0, PSA 34.14, QED 0.47
Compound (SMILES): COc1ccc(C2=NN(Cc3ccc(CN4CCOCC4)cc3)C(=O)[C@@H]3CC[C@H]23)cc1OC
InChIKey: TYRFDYIRJBOWAX-FCHUYYIVSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D catalytic domain cloned from human HL60 cells assessed as inhibition of cAMP hydrolysis
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 449.55, ALogP 3.31, HBA 6, HBD 0, PSA 63.6, QED 0.65
Compound (SMILES): NC(=O)CN1CCN(c2ccc(Nc3ncc4ccn(Cc5cc(F)cc(F)c5)c4n3)cc2)CC1
InChIKey: IJFRMEXSGYTWGY-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 in IL4-stimulated human FW4 reporter cells by luciferase assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 477.52, ALogP 3.11, HBA 7, HBD 2, PSA 92.31, QED 0.43
Compound (SMILES): O=C(CCCCl)c1ccc(Cl)s1
InChIKey: UCUZXTXTUIDFFH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 223.12, ALogP 3.6, HBA 2, HBD 0, PSA 17.07, QED 0.56
Compound (SMILES): COc1ccc(C2=NN(Cc3ccc(CN4CCC(=O)CC4)cc3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIKey: ZQJQVLFFFPAOBV-LOSJGSFVSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D catalytic domain cloned from human HL60 cells assessed as inhibition of cAMP hydrolysis
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 487.6, ALogP 4.2, HBA 6, HBD 0, PSA 71.44, QED 0.55
Compound (SMILES): COc1ccc(C2=NN(Cc3ccc(CN4CCC5(CC4)OCCO5)cc3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIKey: OQGFHEKSYOZJBE-IZZNHLLZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D catalytic domain cloned from human HL60 cells assessed as inhibition of cAMP hydrolysis
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 531.65, ALogP 4.37, HBA 7, HBD 0, PSA 72.83, QED 0.49
Compound (SMILES): COc1cc2c(cc1O)C1Cc3ccc(O)c(OC)c3CN1CC2
InChIKey: JKPISQIIWUONPB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma1 receptor by PDSP assay
Measurement: Ki = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 327.38, ALogP 2.77, HBA 5, HBD 2, PSA 62.16, QED 0.89
Compound (SMILES): COc1ccc2c(c1)CCN1Cc3ccccc3CC21
InChIKey: DVRLIKWPAJQERN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 265.36, ALogP 3.35, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): CN1CCc2cc(O)ccc2CCc2ccccc2C1
InChIKey: MVWVAUAORDNVHV-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in CHO cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 267.37, ALogP 3.17, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): O=C(CCCCl)c1ccc(Br)s1
InChIKey: BHJGWPLZRVQDNC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 267.57, ALogP 3.71, HBA 2, HBD 0, PSA 17.07, QED 0.6
Compound (SMILES): O=C(CBr)c1scc(Br)c1Br
InChIKey: BJDAJEITGHVUFQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by liquid scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 362.87, ALogP 3.85, HBA 2, HBD 0, PSA 17.07, QED 0.58
Compound (SMILES): COc1ccc2c(c1)CCCN1Cc3ccccc3C21
InChIKey: JATYIIXSEHMITM-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in CHO cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 265.36, ALogP 3.55, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): COc1ccc2c(c1)CCCN(C)Cc1ccccc1C2
InChIKey: SDRGVAOUBSYRSJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 1264 nM (pChEMBL 5.900000095367432)
Descriptors: MW 281.4, ALogP 3.66, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): COc1ccc(C2=NN(Cc3ccc(CN4CCCCC4)cc3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIKey: SEHHXWJFLFPSLC-LOSJGSFVSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D catalytic domain cloned from human HL60 cells assessed as inhibition of cAMP hydrolysis
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 473.62, ALogP 5.02, HBA 5, HBD 0, PSA 54.37, QED 0.53
Compound (SMILES): O=C(CBr)c1cc(Br)c(Br)s1
InChIKey: MZNKXYOVIYRMGP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by liquid scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 362.87, ALogP 3.85, HBA 2, HBD 0, PSA 17.07, QED 0.58
Compound (SMILES): O=C(CBr)c1ccc(Br)s1
InChIKey: OZBXRAVUJGCRFN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by liquid scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 283.97, ALogP 3.09, HBA 2, HBD 0, PSA 17.07, QED 0.6
Compound (SMILES): CN1CCCc2cc(O)ccc2Cc2ccccc2C1
InChIKey: CYPJQZCDRFFIJS-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 267.37, ALogP 3.36, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): COc1ccc(C2=NN(Cc3ccc(CN4CCN(C)CC4)cc3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIKey: RFFLAHIRPVBZBQ-LOSJGSFVSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D catalytic domain cloned from human HL60 cells assessed as inhibition of cAMP hydrolysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 488.63, ALogP 3.78, HBA 6, HBD 0, PSA 57.61, QED 0.56
Compound (SMILES): COc1ccc(C2=NN(Cc3ccc(CN(C)C)cc3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIKey: XRMZXWCUVMFYJF-FCHUYYIVSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D catalytic domain cloned from human HL60 cells assessed as inhibition of cAMP hydrolysis
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 433.55, ALogP 4.09, HBA 5, HBD 0, PSA 54.37, QED 0.62
Compound (SMILES): COc1ccc(C2=NN(Cc3ccccc3CN3CCOCC3)C(=O)[C@@H]3CCCC[C@H]23)cc1OC
InChIKey: AEUMWBGWKJJBGE-BJKOFHAPSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D catalytic domain cloned from human HL60 cells assessed as inhibition of cAMP hydrolysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 477.61, ALogP 4.09, HBA 6, HBD 0, PSA 63.6, QED 0.6
Compound (SMILES): NC(=O)c1cnc(Nc2ccc(N3CCOCC3)cc2)nc1NCc1c(F)ccc(F)c1F
InChIKey: IUUUCMFTTBSFIT-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 in IL4-stimulated human FW4 reporter cells by luciferase assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 458.44, ALogP 3.19, HBA 7, HBD 3, PSA 105.4, QED 0.47
Compound (SMILES): c1ccc(CN2CCc3cnc(Nc4ccc(N5CCOCC5)cc4)nc32)cc1
InChIKey: WLQAXDPFGGRRJT-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 in IL4-stimulated human FW4 reporter cells by luciferase assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 387.49, ALogP 3.62, HBA 6, HBD 1, PSA 53.52, QED 0.72
Compound (SMILES): Cc1cc(C)nc(Sc2cc(C(=O)Nc3cccc(C#N)c3)c(N)cc2F)n1
InChIKey: OCXIRHZYCXZHBH-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase a assessed as glucose-1-phosphate release
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 393.45, ALogP 4.09, HBA 6, HBD 2, PSA 104.69, QED 0.51
Compound (SMILES): Nc1cccc(NC(=O)CN2CCN(c3ccccc3F)CC2)c1
InChIKey: XHWIRINYKKUBHL-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase a assessed as glucose-1-phosphate release
Measurement: IC50 = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 328.39, ALogP 2.17, HBA 4, HBD 2, PSA 61.6, QED 0.84
Compound (SMILES): O=C(O)Cn1cnc2c(Br)c(Br)c(Br)c(Br)c21
InChIKey: WIMPWBKZHKEQQS-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2 alpha catalytic subunit expressed in Escherichia coli BE21 (DE3) assessed as [33P]gamma-ATP incorporation into P2B substrate after 15 mins by scintillation counting
Measurement: Ki = 798 nM (pChEMBL 6.099999904632568)
Descriptors: MW 491.76, ALogP 4.17, HBA 3, HBD 1, PSA 55.12, QED 0.51
Compound (SMILES): CN1CCc2c(sc(N)c2C(=O)NCc2cccc(Cl)c2)C1.Cl
InChIKey: AOQADHFFXYEIJC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Allosteric modulatory activity at human adenosine A1 receptor expressed in CHOk1 cells assessed as drug level causing half maximal allosteric effect on [125I]-ABA dissociation from receptor-G protein ternary complex by dissociation kinetic binding assay
Measurement: EC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 335.86, ALogP 2.9, HBA 4, HBD 2, PSA 58.36, QED 0.91
Compound (SMILES): CC1=C(C2CCCN(C)C2)c2cc(NS(=O)(=O)c3c(Cl)nc4sccn34)ccc2C1
InChIKey: QIPQTFPYMICAEG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 463.03, ALogP 4.52, HBA 6, HBD 1, PSA 66.71, QED 0.62
Compound (SMILES): CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2
InChIKey: PFENFDGYVLAFBR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Allosteric modulatory activity at human adenosine A1 receptor expressed in CHOk1 cells assessed as drug level causing half maximal allosteric effect on [125I]-ABA dissociation from receptor-G protein ternary complex by dissociation kinetic binding assay
Measurement: EC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 316.43, ALogP 3.07, HBA 5, HBD 1, PSA 55.56, QED 0.88
Compound (SMILES): CN1CCc2c(sc(N)c2C(=O)NN)C1.Cl
InChIKey: STSPRRJXVQIDBC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Allosteric modulatory activity at human adenosine A1 receptor expressed in CHOk1 cells assessed as drug level causing half maximal allosteric effect on [125I]-ABA dissociation from receptor-G protein ternary complex by dissociation kinetic binding assay
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 226.31, ALogP -0.08, HBA 5, HBD 3, PSA 84.38, QED 0.36