lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-c2ccc(Cl)cc2)cc1[C@@H](CCc1ccccc1)NC(=O)[C@@H]1NCCC[C@H]1C(C)C
InChIKey: YPZGIECBZQMWSI-GNSPLJBXSA-N
Target: RSV polymerase (PROTEIN COMPLEX), Human respiratory syncytial virus
UniProt: Q9IWW8
Assay: Inhibition of human N-terminal twin-strep tagged RSV-L/C-terminal 6-his tagged RSV-P (1 to 241 residues) expressed in Sf9 cells using RNA template/GTP/CTP/UTP/ATP-alpha-S as substrate mix incubated for 90 mins by Pyrophosphate Luminescence Detection Assay
Measurement: IC50 = 3830 nM (pChEMBL 5.420000076293945)
Descriptors: MW 489.1, ALogP 7.13, HBA 2, HBD 2, PSA 41.13, QED 0.35
Compound (SMILES): Cc1nocc1COc1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
InChIKey: YQZVBMDHUHSULL-DEOSSOPVSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of MTA by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 491.59, ALogP 3.07, HBA 8, HBD 3, PSA 112.75, QED 0.4
Compound (SMILES): Nc1nc2ccc(C(=O)N3CCCC3c3ccc(C(F)(F)F)cn3)cc2c2c1COC2
InChIKey: ZIJVNWYJFYXWPY-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) preincubated with compound for 24 hrs in presence of SAM and MTA followed by Histone H4 (1-21)-Lys(Biotin) peptide addition and measured after 2 hrs by MTase-Glo reagent based assay
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 428.41, ALogP 4.24, HBA 5, HBD 1, PSA 81.34, QED 0.66
Compound (SMILES): COc1cncc(-n2cnc(C(C)n3ccc(N4CCC[C@@H](NCC5CCC5)C4)cc3=O)c2)c1
InChIKey: SUGYSLHUEQSMAX-VGAJERRHSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 462.6, ALogP 3.41, HBA 8, HBD 1, PSA 77.21, QED 0.55
Compound (SMILES): C=CC(=O)[C@H]1CC[C@H](C(=O)N2CC[C@@H](Nc3ncc(Cl)c(OC)n3)C2)CC1
InChIKey: WEJHOUSHDVRUKL-MGPQQGTHSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/Cyclin K (unknown origin) using pS7-CTD peptide and ATP as substrate incubated for 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 392.89, ALogP 2.71, HBA 6, HBD 1, PSA 84.42, QED 0.75
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(N)=O)[C@@H](C)O
InChIKey: KXSXEHJQKDOLTD-HZKWGWTGSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UGM1
Assay: Inhibition of human alpha9alpha10 nAChR expressed in acetylcholine-induced Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current incubated for 5 mins by two electrode voltage-clamp assay
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 2455.79
Compound (SMILES): CC(C)[C@@H]1CCCN[C@H]1C(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@H](C(=O)N(C)C)c1ccc(Cl)cc1
InChIKey: QNVYNMKCIXABMH-ASDGIDEWSA-N
Target: RSV polymerase (PROTEIN COMPLEX), Human respiratory syncytial virus
UniProt: Q9IWW8
Assay: Inhibition of human N-terminal twin-strep tagged RSV-L/C-terminal 6-his tagged RSV-P (1 to 241 residues) expressed in Sf9 cells using RNA template (5-Bi-UUUGUUCGCGU) incubated for 120 mins in presence of ATP/GTP by SPA primer extension enzymatic assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 527.11, ALogP 3.73, HBA 4, HBD 3, PSA 90.54, QED 0.44
Compound (SMILES): N#Cc1c(-c2ccccc2)cccc1-c1ccc2c(c1)CNC2
InChIKey: CVJNTFSODGXTJD-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of interaction of PD-1/PD-L1 (unknown origin) by HTRF analysis
Measurement: IC50 = 47.6 nM (pChEMBL 7.320000171661377)
Descriptors: MW 296.37, ALogP 4.5, HBA 2, HBD 1, PSA 35.82, QED 0.76
Compound (SMILES): CC1=CCC2CC1C(c1ccc(C(F)(F)F)cc1)NC2(C)C
InChIKey: PZHHLSGOOPMLSH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK293 cells assessed inhibition of epibatidine-induced calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR Calcium-6 assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 309.38, ALogP 5.1, HBA 1, HBD 1, PSA 12.03, QED 0.71
Compound (SMILES): CC(=O)Nc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3
InChIKey: PDJNFIBGTQJRMJ-NEWSRXKRSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of human GluN1/GluN2A NMDA receptor expressed in HEK293 cells assessed as reduction in glutamate induced current at -70 mV holding potential by whole-cell patch clamp technique
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 298.43, ALogP 3.33, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): COc1cncc(-c2ncn(C(C)n3ccc(N4CCC[C@@H](NCC5CCC5)C4)cc3=O)n2)c1
InChIKey: ZERNJGIXSJAEQT-BDPMCISCSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 463.59, ALogP 2.94, HBA 9, HBD 1, PSA 90.1, QED 0.55
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@](F)(CCc2ccc3c(n2)NCCC3)C1)c1cccc(N2CCOCC2)c1
InChIKey: HKDUWRRLEDNORE-QDPGVEIFSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Binding affinity to Integrin alphaVbeta6 (unknown origin)
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 496.63, ALogP 3.88, HBA 6, HBD 2, PSA 77.93, QED 0.55
Compound (SMILES): C=C1CN2CCCC2(COc2nc(N3CC4(CCc5sc(N)c(C#N)c54)C3)nc(N3CCC[C@@](C)(O)C3)n2)C1
InChIKey: HHZPDERULLAHOL-HSLSYKTRSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged KRAS G12D mutant (2 to 169 residues) (unknown origin)/SOS1 catalytic domain (564 to 1069 residues) (unknown origin) protein-protein interaction preincubated with compound for 60 mins followed by SOS1 and GTP-DY-647P1 addition and measured after 30 mins by fluorescence based nucleotide exchange assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 548.72, ALogP 2.62, HBA 11, HBD 2, PSA 127.66, QED 0.54
Compound (SMILES): COc1nc([C@H]2C[C@@H]2c2cccc(-c3ccccc3)c2C)ccc1CN1CCC[C@@H]1C(=O)O
InChIKey: QNWVSYAABQCCMZ-RMTZWNOUSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 442.56, ALogP 5.39, HBA 4, HBD 1, PSA 62.66, QED 0.53
Compound (SMILES): C[C@H](N)C(=O)N1Cc2ccc(-c3cccc(-c4ccccc4)c3Cl)cc2C1.Cl
InChIKey: TTWXIPJFRINVOR-RSAXXLAASA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of interaction of PD-1/PD-L1 (unknown origin) by HTRF analysis
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 376.89, ALogP 4.86, HBA 2, HBD 1, PSA 46.33, QED 0.71
Compound (SMILES): COc1nc(-c2cccc(-c3ccccc3)c2C)ccc1CNCCCCCC(=O)NO
InChIKey: CETKOMOGHDMIDR-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 = 69.4 nM (pChEMBL 7.159999847412109)
Descriptors: MW 433.55, ALogP 4.89, HBA 5, HBD 3, PSA 83.48, QED 0.23
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1ccc2c(c1)CN(C(=O)[C@@H](N)CC(=O)O)C2
InChIKey: JYKZBBLOIMSRPL-QHCPKHFHSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of interaction of PD-1/PD-L1 (unknown origin) by HTRF analysis
Measurement: IC50 = 142.4 nM (pChEMBL 6.849999904632568)
Descriptors: MW 400.48, ALogP 3.97, HBA 3, HBD 2, PSA 83.63, QED 0.68
Compound (SMILES): CCC[C@H](NC(=O)c1ccc(NC(=O)c2ccc(C#N)cc2)cc1)C(=O)Nc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)O)cc3)c(O)c2OC(C)C)cc1
InChIKey: WEARZESRCSLGMS-BHVANESWSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in gyrase supercoiling preincubated for 15 mins followed by relaxed pBR322 plasmid addition and measured after 30 mins by ethidium bromide staining based analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 796.84, ALogP 7.04, HBA 9, HBD 7, PSA 236.05, QED 0.06
Compound (SMILES): O=C(NC[C@H](O)CN1CCc2cc(OC3CCOC3)ccc2C1)c1ccnc(NC2CCC2)c1
InChIKey: YUTLILWFJFUCDA-OWJIYDKWSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of MTA by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 466.58, ALogP 2.36, HBA 7, HBD 3, PSA 95.95, QED 0.52
Compound (SMILES): C#CCCC(=O)NCCCOc1ccc(C(=O)N[C@H](CC(=O)O)Cc2ccc(OCCCNc3cc(OC)ccn3)cc2)cc1
InChIKey: APSZGOIFSGXEFH-MHZLTWQESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Competitive binding affinity to human Integrin alphaVbeta3 incubated for 1 hrs in presence of vitronectin by ELISA based spectrophotometric analysis
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 616.72, ALogP 4.09, HBA 8, HBD 4, PSA 148.11, QED 0.11
Compound (SMILES): CNC(=O)c1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3
InChIKey: DTIAFRXLNXXYTJ-AYBZRNKSSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of human GluN1/GluN2A NMDA receptor expressed in HEK293 cells assessed as reduction in glutamate induced current at -70 mV holding potential by whole-cell patch clamp technique
Measurement: IC50 = 19920 nM (pChEMBL 4.699999809265137)
Descriptors: MW 298.43, ALogP 2.73, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): Cc1cc2cc(C(=O)N(Cc3ccc(C(F)(F)F)cn3)[C@H](C)c3ncccn3)ncc2nc1N
InChIKey: HOOWOEJIUVDDRP-CQSZACIVSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) preincubated with compound for 24 hrs in presence of SAM and MTA followed by Histone H4 (1-21)-Lys(Biotin) peptide addition and measured after 2 hrs by MTase-Glo reagent based assay
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 467.46, ALogP 4.13, HBA 7, HBD 1, PSA 110.78, QED 0.47
Compound (SMILES): COc1ccc(F)cc1-c1ccc(C(=O)NC[C@@H](N)C(=O)O)s1
InChIKey: FLTPBFLCVDQLPM-SNVBAGLBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Partial agonist activity at recombinant rat GluN1/GluN2A NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 338.36, ALogP 1.7, HBA 5, HBD 3, PSA 101.65, QED 0.74
Compound (SMILES): C=CC(=O)Nc1cc(N(C(=O)NCc2ccccc2)[C@H]2CC[C@H](Nc3ccc(C#N)cn3)CC2)ccc1N1CCN(C(C)C)CC1
InChIKey: DNFVGVPSYDSTCO-WXUXXXNLSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclin K (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 39.5 nM (pChEMBL 7.400000095367432)
Descriptors: MW 620.8, ALogP 5.75, HBA 7, HBD 3, PSA 116.63, QED 0.25
Compound (SMILES): COc1cncc(-c2cc(C(C)n3ccc(N4CCC[C@@H](NCC5CCC5)C4)cc3=O)sn2)c1
InChIKey: DHQAZZUALKDIKC-BDPMCISCSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 479.65, ALogP 4.34, HBA 8, HBD 1, PSA 72.28, QED 0.52
Compound (SMILES): CC(C)Oc1c(NC(=O)c2ccc(NC(=O)[C@@H]3CC(=O)CCN3C(=O)c3ccc(NC(=O)c4ccc(C#N)cc4)cc3)cc2)ccc(C(=O)Nc2ccc(C(=O)O)cc2)c1O
InChIKey: VVFWABQVQKQMMU-QNGWXLTQSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in gyrase supercoiling preincubated for 15 mins followed by relaxed pBR322 plasmid addition and measured after 30 mins by ethidium bromide staining based analysis
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 822.83, ALogP 6.32, HBA 10, HBD 6, PSA 244.33, QED 0.08
Compound (SMILES): Cc1c(CN2CCC(C(=O)N3CCCC3C(=O)NO)CC2)cccc1-c1ccccc1
InChIKey: UTMIJRQQBSSTJN-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by PD-1-Eu addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 421.54, ALogP 3.37, HBA 4, HBD 2, PSA 72.88, QED 0.57
Compound (SMILES): COc1cncc(-c2cn(C(C)n3ccc(N4CCC[C@@H](NCC5CCC5)C4)cc3=O)cn2)c1
InChIKey: IKIYTFZDNDWXKN-AVKWCDSFSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 462.6, ALogP 3.54, HBA 8, HBD 1, PSA 77.21, QED 0.55
Compound (SMILES): COc1ccc2c(NC(=O)[C@H](CCc3ccccc3)NC(=O)[C@@H]3NCCC[C@H]3C(C)C)n[nH]c2c1
InChIKey: NZEAWMDSCUJGDY-ODGPQVTHSA-N
Target: RSV polymerase (PROTEIN COMPLEX), Human respiratory syncytial virus
UniProt: Q9IWW8
Assay: Inhibition of human N-terminal twin-strep tagged RSV-L/C-terminal 6-his tagged RSV-P (1 to 241 residues) expressed in Sf9 cells using RNA template (5-Bi-UUUGUUCGCGU) incubated for 120 mins in presence of ATP/GTP by SPA primer extension enzymatic assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 477.61, ALogP 3.65, HBA 5, HBD 4, PSA 108.14, QED 0.38
Compound (SMILES): Cc1cnc(Nc2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc2F)s1
InChIKey: VGJWTIREAZQVBK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/cyclin A (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by Kinase-Glo assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 380.43, ALogP 2.52, HBA 8, HBD 3, PSA 122.89, QED 0.62
Compound (SMILES): CN(C)C(=O)c1nn2c(c1Cl)CN(c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3CC(c4c(Cl)sc(N)c4C#N)C3)c1C#N)CCC2
InChIKey: LPBSTRJZYIWVOD-OKXSDPAFSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged KRAS G12D mutant (2 to 169 residues) (unknown origin)/SOS1 catalytic domain (564 to 1069 residues) (unknown origin) protein-protein interaction preincubated with compound for 90 mins followed by SOS1 and GTP-DY-647P1 addition and measured after 30 mins by fluorescence based nucleotide exchange assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 714.66, ALogP 4.04, HBA 13, HBD 1, PSA 156.46, QED 0.38
Compound (SMILES): COc1cc(-c2cn(Cc3ccc(N4CCC[C@@H](NCC(C)C)C4)nn3)nn2)c2cn[nH]c2c1
InChIKey: WDHWCAQMDIPWEY-QGZVFWFLSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 461.57, ALogP 2.88, HBA 9, HBD 2, PSA 109.67, QED 0.41
Compound (SMILES): N#Cc1c(-c2ccc3c(c2)CNC3)cccc1-c1ccc2c(c1)OCCO2
InChIKey: QXZZPKCJIDUIID-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of interaction of PD-1/PD-L1 (unknown origin) by HTRF analysis
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 354.41, ALogP 4.27, HBA 4, HBD 1, PSA 54.28, QED 0.75
Compound (SMILES): CC(C)c1ccc2c(c1)C1(CC2)C(=O)NC(=O)N(C)C1=O
InChIKey: PHUISEKVAUMFMQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Positive allosteric modulation on [3H]muscimol binding to full length human N-terminal flag-tagged alpha1-beta3-C-terminal 1D4-tagged gamma2 GABAA receptor extracted from Tetracycline-resistant HEK293 cell membrane assessed as [3H]muscimol binding incubated for 30 mins
Measurement: EC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 286.33, ALogP 1.7, HBA 3, HBD 1, PSA 66.48, QED 0.8
Compound (SMILES): N=C1NC(=O)C2(CCc3ccccc32)C(=O)N1
InChIKey: MSUUTGYFYHDMTG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of R-mTFD-MPAB-induced [3H]muscimol binding to full length human N-terminal flag-tagged alpha1-beta3-C-terminal 1D4-tagged gamma2 GABAA receptor extracted from Tetracycline-resistant HEK293 cell membrane incubated for 30 mins
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 229.24, ALogP 0.05, HBA 3, HBD 3, PSA 82.05, QED 0.55
Compound (SMILES): CC(C)n1cc(C(F)(F)F)nc1-c1ccc(C2COCCN2c2nc(-c3c(Cl)cnn3C(C)C)nc3ccoc23)cc1
InChIKey: YDCVBCSCLKZZKW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: O94782
Assay: Inhibition of USP1/UAF1 (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based synergy H1 microplate reader analysis
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 600.05, ALogP 7.36, HBA 9, HBD 0, PSA 87.03, QED 0.2
Compound (SMILES): CC1(C)CNC(=O)c2ccc(-c3ccnc(Nc4ccnc(CS(C)(=O)=O)c4)n3)cc21
InChIKey: GBJDSDHNWFITCF-UHFFFAOYSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of N-terminal GST-tagged recombinant full-length wildtype human CDK9/Cyclin K extracted from baculovirus infected Sf9 cells using RNA polymerase CTD peptide as substrate preincubated for 30 mins followed by substrate and ATP addition and measured after 30 mins by ADP-Glo reagent based assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 437.53, ALogP 2.85, HBA 7, HBD 2, PSA 113.94, QED 0.63
Compound (SMILES): Cl.O=C([C@@H]1CCCN1)N1Cc2ccc(-c3cccc(-c4ccc5c(c4)OCCO5)c3Cl)cc2C1
InChIKey: VOKSCYMFGHXMSX-BQAIUKQQSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of interaction of PD-1/PD-L1 (unknown origin) by HTRF analysis
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 460.96, ALogP 5.04, HBA 4, HBD 1, PSA 50.8, QED 0.59
Compound (SMILES): COc1nc(O[C@H]2C[C@@H]2c2cccc(-c3ccccc3)c2C)ccc1CN[C@@H](C)C(=O)O
InChIKey: VCHLNWCLHRRKSJ-IMRHEYAYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 432.52, ALogP 4.56, HBA 5, HBD 2, PSA 80.68, QED 0.52
Compound (SMILES): Cc1cnc(Nc2ccc(S(N)(=O)=O)cc2)nc1Nc1nc(C2CC2)cs1
InChIKey: ZTAPVQXHCWUMBQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/cyclin A (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by Kinase-Glo assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 402.51, ALogP 3.25, HBA 8, HBD 3, PSA 122.89, QED 0.58
Compound (SMILES): CC(C)[C@@H]1CCCN[C@H]1C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccc(Cl)cc1
InChIKey: WLPKFPKNYNYICL-KMDXXIMOSA-N
Target: RSV polymerase (PROTEIN COMPLEX), Human respiratory syncytial virus
UniProt: Q9IWW8
Assay: Inhibition of human N-terminal twin-strep tagged RSV-L/C-terminal 6-his tagged RSV-P (1 to 241 residues) expressed in Sf9 cells using RNA template (5-Bi-UUUGUUCGCGU) incubated for 120 mins in presence of ATP/GTP by SPA primer extension enzymatic assay
Measurement: IC50 = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 456.03, ALogP 4.1, HBA 3, HBD 3, PSA 70.23, QED 0.53
Compound (SMILES): COc1cc(N2CCC(N3CCN(CC4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: VLZMXJWNVDPMPQ-UHFFFAOYSA-N
Target: CD74-ROS1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: P04233
Assay: Inhibition of ROS1/CD74 (unknown origin) expressed in mouse BaF3 cells
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 909.47, ALogP 6.14, HBA 13, HBD 3, PSA 155.58, QED 0.11
Compound (SMILES): O=C(NC(=S)NNC(=O)c1cccc(Cl)c1Cl)c1ccc([N+](=O)[O-])cc1
InChIKey: AOHZNBCFRXQBPR-UHFFFAOYSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 decatenation activity incubated for 1 hrs by ethidium bromide staining based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.24, ALogP 2.85, HBA 5, HBD 3, PSA 113.37, QED 0.41
Compound (SMILES): CC[C@@H](O)C(C[C@@H](C)N)(c1ccccc1)c1ccccc1
InChIKey: IZZIQFNJHDNHIZ-CRAIPNDOSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at GluN1/GluN2B receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 283.42, ALogP 3.48, HBA 2, HBD 2, PSA 46.25, QED 0.85
Compound (SMILES): Cc1nocc1COc1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
InChIKey: YQZVBMDHUHSULL-DEOSSOPVSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of SAM by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 491.59, ALogP 3.07, HBA 8, HBD 3, PSA 112.75, QED 0.4
Compound (SMILES): C=CC(=O)[C@H]1CC[C@H](C(=O)N2CC[C@@H](Nc3ncc(Cl)c(OC)n3)C2)CC1
InChIKey: WEJHOUSHDVRUKL-MGPQQGTHSA-N
Target: Cyclin-dependent kinase 13/Cyclin-K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14004
Assay: Inhibition of CDK13/Cyclin K (unknown origin) using pS7-CTD peptide and ATP as substrate incubated for 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 2739 nM (pChEMBL 5.559999942779541)
Descriptors: MW 392.89, ALogP 2.71, HBA 6, HBD 1, PSA 84.42, QED 0.75
Compound (SMILES): O=C(NC[C@H](O)CN1CCc2cc(OC3CCOC3)ccc2C1)c1ccnc(NC2CCC2)c1
InChIKey: YUTLILWFJFUCDA-OWJIYDKWSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of SAM by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 466.58, ALogP 2.36, HBA 7, HBD 3, PSA 95.95, QED 0.52
Compound (SMILES): C#CCCC(=O)NCCCOc1ccc(C(=O)N[C@H](CC(=O)O)Cc2ccc(OCCCNc3cc(OC)ccn3)cc2)cc1
InChIKey: APSZGOIFSGXEFH-MHZLTWQESA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Competitive binding affinity to human Integrin alpha5beta1 incubated for 1 hrs in presence of fibronectin by ELISA based spectrophotometric analysis
Measurement: IC50 = 73.4 nM (pChEMBL 7.130000114440918)
Descriptors: MW 616.72, ALogP 4.09, HBA 8, HBD 4, PSA 148.11, QED 0.11
Compound (SMILES): COc1ccc(F)cc1-c1ccc(C(=O)NC[C@@H](N)C(=O)O)s1
InChIKey: FLTPBFLCVDQLPM-SNVBAGLBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Agonist activity at recombinant rat GluN1/GluN2C NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 338.36, ALogP 1.7, HBA 5, HBD 3, PSA 101.65, QED 0.74
Compound (SMILES): C=CC(=O)Nc1cc(N(C(=O)NCc2ccccc2)[C@H]2CC[C@H](Nc3ccc(C#N)cn3)CC2)ccc1N1CCN(C(C)C)CC1
InChIKey: DNFVGVPSYDSTCO-WXUXXXNLSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/cyclin H/MAT1 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 2263 nM (pChEMBL 5.639999866485596)
Descriptors: MW 620.8, ALogP 5.75, HBA 7, HBD 3, PSA 116.63, QED 0.25
Compound (SMILES): CC(C)c1ccc2c(c1)C1(CC2)C(=O)NC(=O)N(C)C1=O
InChIKey: PHUISEKVAUMFMQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Positive allosteric modulation on [3H]muscimol binding to full length human N-terminal flag-tagged alpha1-beta3-C-terminal 1D4-tagged gamma2 GABAA receptor extracted from Tetracycline-resistant HEK293 cell membrane assessed as [3H]muscimol binding incubated for 30 mins
Measurement: EC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 286.33, ALogP 1.7, HBA 3, HBD 1, PSA 66.48, QED 0.8
Compound (SMILES): N=C1NC(=O)C2(CCc3ccccc32)C(=O)N1
InChIKey: MSUUTGYFYHDMTG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Competitive inhibition of [3H]muscimol binding to full length human N-terminal flag-tagged alpha1-beta3-C-terminal 1D4-tagged gamma2 GABAA receptor extracted from Tetracycline-resistant HEK293 cell membrane assessed as magnitude of inhibition fall in presence of R-mTFD-MPAB at 3 to 30 uM
Measurement: IC50 >= 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 229.24, ALogP 0.05, HBA 3, HBD 3, PSA 82.05, QED 0.55
Compound (SMILES): CCNNC(=O)c1ccc(CNC(=O)c2ccc(OCc3cn(CCCCCCNc4cc5c(cc4F)C(=O)N(C4CCC(=O)N(C)C4=O)C5=O)nn3)cc2)cc1
InChIKey: SBQJLLWAAWPJEA-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of C-terminal His tagged human recombinant HDAC3 (1 to 428 end residues)/N-terminal GST-tagged human NcoR2 expressed in Sf9 insect cells using Z-Lys(Ac)-AMC as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 781.85, ALogP 3.6, HBA 12, HBD 4, PSA 196.96, QED 0.07
Compound (SMILES): Cc1ccc(-c2ccn3nc(N)nc3c2)c(F)c1C(=O)NC[C@@H](F)[C@H](O)c1ccc(Cl)cc1
InChIKey: GPXNCTKGLKXRLY-DYESRHJHSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of His-tagged full-length recombinant human PIK3CD/PIK3R1 extracted from baculovirus expression system incubated for 1 hr by FRET assay
Measurement: IC50 > 15 nM (pChEMBL 7.823999881744385)
Descriptors: MW 471.89, ALogP 3.88, HBA 6, HBD 3, PSA 105.54, QED 0.4
Compound (SMILES): CC[C@@H](O)C(C[C@@H](C)N)(c1ccccc1)c1ccccc1
InChIKey: IZZIQFNJHDNHIZ-CRAIPNDOSA-N
Target: Ionotropic glutamate receptor NMDA 1/2C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at GluN1/GluN2C receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 283.42, ALogP 3.48, HBA 2, HBD 2, PSA 46.25, QED 0.85
Compound (SMILES): CCn1/c(=N/S(=O)(=O)c2ccc(O)c(C(=O)N3CCC(N)CC3)c2)sc2c(Cl)ccc(O)c21
InChIKey: DIYOMVIXJILUKO-FLFQWRMESA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of MANT-GDP loaded Kras G12D mutant (1 to 169 residues) (unknown origin)/SOS1 (546 to 1049 residues) (unknown origin) protein-protein interaction measured for 1.5 hrs in presence of GTPgammaS by fluorescence based nucleotide exchange assay
Measurement: IC50 = 8410 nM (pChEMBL 5.079999923706055)
Descriptors: MW 511.03, ALogP 2.64, HBA 8, HBD 3, PSA 138.22, QED 0.49
Compound (SMILES): C#CCCC(=O)NCCCOc1ccc(C(=O)N[C@H](CC(=O)O)Cc2ccc(OCCCNc3cc(OC)ccn3)cc2)cc1
InChIKey: APSZGOIFSGXEFH-MHZLTWQESA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Competitive binding affinity to human Integrin alphaVbeta6 incubated for 1 hrs in presence of LPA of TGF-beta1 by ELISA based spectrophotometric analysis
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 616.72, ALogP 4.09, HBA 8, HBD 4, PSA 148.11, QED 0.11
Compound (SMILES): COc1ccc(F)cc1-c1ccc(C(=O)NC[C@@H](N)C(=O)O)s1
InChIKey: FLTPBFLCVDQLPM-SNVBAGLBSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Partial agonist activity at recombinant rat GluN1/GluN2D NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 338.36, ALogP 1.7, HBA 5, HBD 3, PSA 101.65, QED 0.74
Compound (SMILES): C=CC(=O)Nc1cc(N(C(=O)NCc2ccccc2)[C@H]2CC[C@H](Nc3ccc(C#N)cn3)CC2)ccc1N1CCN(C(C)C)CC1
InChIKey: DNFVGVPSYDSTCO-WXUXXXNLSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 4912 nM (pChEMBL 5.309999942779541)
Descriptors: MW 620.8, ALogP 5.75, HBA 7, HBD 3, PSA 116.63, QED 0.25
Compound (SMILES): N=C1NC(=O)C2(CCc3ccccc32)C(=O)N1
InChIKey: MSUUTGYFYHDMTG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Competitive inhibition of [3H]muscimol binding to full length human N-terminal flag-tagged alpha1-beta3-C-terminal 1D4-tagged gamma2 GABAA receptor extracted from Tetracycline-resistant HEK293 cell membrane assessed as magnitude of inhibition fall in presence of etomidate at 10 uM
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 229.24, ALogP 0.05, HBA 3, HBD 3, PSA 82.05, QED 0.55
Compound (SMILES): Cc1c(F)cc(-c2ccn3nc(N)nc3c2)cc1C(=O)NCC[C@@H](O)c1ccc(Cl)cc1
InChIKey: JBHRNPLTGWTGHX-HXUWFJFHSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of His-tagged full-length recombinant human PIK3CD/PIK3R1 extracted from baculovirus expression system incubated for 1 hr by FRET assay
Measurement: IC50 > 15 nM (pChEMBL 7.823999881744385)
Descriptors: MW 453.91, ALogP 3.93, HBA 6, HBD 3, PSA 105.54, QED 0.41
Compound (SMILES): CC[C@@H](O)C(C[C@@H](C)N)(c1ccccc1)c1ccccc1
InChIKey: IZZIQFNJHDNHIZ-CRAIPNDOSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at GluN1/GluN2D receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 283.42, ALogP 3.48, HBA 2, HBD 2, PSA 46.25, QED 0.85
Compound (SMILES): CCCCNNC(=O)c1ccc(CN(CC(=O)NCc2ccccc2)C(=O)c2ccc(N(C)C)cc2)cc1
InChIKey: DDLLLFZKKYPROE-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of C-terminal His tagged human recombinant HDAC3 (1 to 428 end residues)/N-terminal GST-tagged human NcoR2 expressed in sf9 cells using ZMAL (Z-Lys(Ac)-AMC as fluorogenic substrate preincubated with compound for 60 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 515.66, ALogP 3.75, HBA 5, HBD 3, PSA 93.78, QED 0.24
Compound (SMILES): C=CC(=O)Nc1cc(N(C(=O)NCc2ccccc2)[C@H]2CC[C@H](Nc3ccc(C#N)cn3)CC2)ccc1N1CCN(C(C)C)CC1
InChIKey: DNFVGVPSYDSTCO-WXUXXXNLSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin K (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 7163 nM (pChEMBL 5.139999866485596)
Descriptors: MW 620.8, ALogP 5.75, HBA 7, HBD 3, PSA 116.63, QED 0.25
Compound (SMILES): N=C1NC(=O)C2(CCc3ccccc32)C(=O)N1
InChIKey: MSUUTGYFYHDMTG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Competitive inhibition of [3H]muscimol binding to full length human N-terminal flag-tagged alpha1-beta3-C-terminal 1D4-tagged gamma2 GABAA receptor extracted from Tetracycline-resistant HEK293 cell membrane assessed as magnitude of inhibition fall in presence of alfaxalone at 1.1 uM
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 229.24, ALogP 0.05, HBA 3, HBD 3, PSA 82.05, QED 0.55
Compound (SMILES): C=CC(=O)Nc1cc(N(C(=O)NCc2ccccc2)[C@H]2CC[C@H](Nc3ccc(C#N)cn3)CC2)ccc1N1CCN(C(C)C)CC1
InChIKey: DNFVGVPSYDSTCO-WXUXXXNLSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: O94921
Assay: Inhibition of CDK14/Cyclin Y (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 620.8, ALogP 5.75, HBA 7, HBD 3, PSA 116.63, QED 0.25
Compound (SMILES): CC(C)N1CCN(c2ccc(Nc3ncc4ccn(C5CCCC5)c4n3)cc2)CC1
InChIKey: HFCSMQAOVWXDEK-UHFFFAOYSA-N
Target: AMPK alpha1/beta2/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43741
Assay: Inhibition of AMPKA alpha1/beta2/gamma1(unknown origin) using sakamototide peptide as substrate in presence of ATP preincubated for 60 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 404.56, ALogP 4.82, HBA 6, HBD 1, PSA 49.22, QED 0.66
Compound (SMILES): N=C1NC(=O)C2(CCc3ccccc32)C(=O)N1
InChIKey: MSUUTGYFYHDMTG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Effect on R-mTFD-MPAB-induced [3H]muscimol binding to full length human N-terminal flag-tagged alpha1-beta3-C-terminal 1D4-tagged gamma2 GABAA receptor extracted from Tetracycline-resistant HEK293 cell membrane assessed as R-mTFD-MPAB EC50 at 10 uM
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 229.24, ALogP 0.05, HBA 3, HBD 3, PSA 82.05, QED 0.55
Compound (SMILES): C=CC(=O)Nc1cc(N(C(=O)NCc2ccccc2)[C@H]2CC[C@H](Nc3ccc(C#N)cn3)CC2)ccc1N1CCN(C(C)C)CC1
InChIKey: DNFVGVPSYDSTCO-WXUXXXNLSA-N
Target: CDK15/Cyclin Y (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96Q40
Assay: Inhibition of CDK15/Cyclin Y (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 620.8, ALogP 5.75, HBA 7, HBD 3, PSA 116.63, QED 0.25
Compound (SMILES): N=C1NC(=O)C2(CCc3ccccc32)C(=O)N1
InChIKey: MSUUTGYFYHDMTG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Effect on R-mTFD-MPAB-induced [3H]muscimol binding to full length human N-terminal flag-tagged alpha1-beta3-C-terminal 1D4-tagged gamma2 GABAA receptor extracted from Tetracycline-resistant HEK293 cell membrane assessed as R-mTFD-MPAB EC50 at 100 uM
Measurement: EC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 229.24, ALogP 0.05, HBA 3, HBD 3, PSA 82.05, QED 0.55
Compound (SMILES): C=CC(=O)Nc1cc(N(C(=O)NCc2ccccc2)[C@H]2CC[C@H](Nc3ccc(C#N)cn3)CC2)ccc1N1CCN(C(C)C)CC1
InChIKey: DNFVGVPSYDSTCO-WXUXXXNLSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 620.8, ALogP 5.75, HBA 7, HBD 3, PSA 116.63, QED 0.25
Compound (SMILES): N=C1NC(=O)C2(CCc3ccccc32)C(=O)N1
InChIKey: MSUUTGYFYHDMTG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Effect on etomidate-induced [3H]muscimol binding to full length human N-terminal flag-tagged alpha1-beta3-C-terminal 1D4-tagged gamma2 GABAA receptor extracted from Tetracycline-resistant HEK293 cell membrane assessed as etomidate EC50 at 10 uM
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 229.24, ALogP 0.05, HBA 3, HBD 3, PSA 82.05, QED 0.55
Compound (SMILES): C=CC(=O)Nc1cc(N(C(=O)NCc2ccccc2)[C@H]2CC[C@H](Nc3ccc(C#N)cn3)CC2)ccc1N1CCN(C(C)C)CC1
InChIKey: DNFVGVPSYDSTCO-WXUXXXNLSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25NCK (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 620.8, ALogP 5.75, HBA 7, HBD 3, PSA 116.63, QED 0.25
Compound (SMILES): N=C1NC(=O)C2(CCc3ccccc32)C(=O)N1
InChIKey: MSUUTGYFYHDMTG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Effect on etomidate-induced [3H]muscimol binding to full length human N-terminal flag-tagged alpha1-beta3-C-terminal 1D4-tagged gamma2 GABAA receptor extracted from Tetracycline-resistant HEK293 cell membrane assessed as etomidate EC50 at 100 uM
Measurement: EC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 229.24, ALogP 0.05, HBA 3, HBD 3, PSA 82.05, QED 0.55
Compound (SMILES): C=CC(=O)Nc1cc(N(C(=O)NCc2ccccc2)[C@H]2CC[C@H](Nc3ccc(C#N)cn3)CC2)ccc1N1CCN(C(C)C)CC1
InChIKey: DNFVGVPSYDSTCO-WXUXXXNLSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p35NCK (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 620.8, ALogP 5.75, HBA 7, HBD 3, PSA 116.63, QED 0.25
Compound (SMILES): N=C1NC(=O)C2(CCc3ccccc32)C(=O)N1
InChIKey: MSUUTGYFYHDMTG-UHFFFAOYSA-N
Target: GABA-A receptor alpha-1/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Effect on [3H]muscimol binding to full length human N-terminal flag-tagged alpha1-beta3 GABAA receptor extracted from Tetracycline-resistant HEK293 cell membrane in presence of etomidate at 10 uM
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 229.24, ALogP 0.05, HBA 3, HBD 3, PSA 82.05, QED 0.55
Compound (SMILES): COC(=O)[C@H](N)CNC(=O)c1cc2nccc(C)c2s1
InChIKey: SUGRDOJCIVCHJP-MRVPVSSYSA-N
Target: Voltage-gated potassium channel, IKs; KCNQ1(Kv7.1)/KCNE1(MinK) (PROTEIN COMPLEX), Homo sapiens
UniProt: P51787
Assay: Inhibition of KCNQ1/MinK (unknown origin) expressed in CHO cells by automated patch clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 293.35, ALogP 0.83, HBA 6, HBD 2, PSA 94.31, QED 0.81
Compound (SMILES): C=CC(=O)Nc1cc(N(C(=O)NCc2ccccc2)[C@H]2CC[C@H](Nc3ccc(C#N)cn3)CC2)ccc1N1CCN(C(C)C)CC1
InChIKey: DNFVGVPSYDSTCO-WXUXXXNLSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/Cyclin D1 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 3388 nM (pChEMBL 5.46999979019165)
Descriptors: MW 620.8, ALogP 5.75, HBA 7, HBD 3, PSA 116.63, QED 0.25
Compound (SMILES): C=CC(=O)Nc1cc(N(C(=O)NCc2ccccc2)[C@H]2CC[C@H](Nc3ccc(C#N)cn3)CC2)ccc1N1CCN(C(C)C)CC1
InChIKey: DNFVGVPSYDSTCO-WXUXXXNLSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00526
Assay: Inhibition of CDK3/cyclin E1 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 620.8, ALogP 5.75, HBA 7, HBD 3, PSA 116.63, QED 0.25
Compound (SMILES): C=CC(=O)Nc1cc(N(C(=O)NCc2ccccc2)[C@H]2CC[C@H](Nc3ccc(C#N)cn3)CC2)ccc1N1CCN(C(C)C)CC1
InChIKey: DNFVGVPSYDSTCO-WXUXXXNLSA-N
Target: CDK18/Cyclin Y (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07002
Assay: Inhibition of CDK18/cyclin Y (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 620.8, ALogP 5.75, HBA 7, HBD 3, PSA 116.63, QED 0.25
Compound (SMILES): C=CC(=O)Nc1cc(N(C(=O)NCc2ccccc2)[C@H]2CC[C@H](Nc3ccc(C#N)cn3)CC2)ccc1N1CCN(C(C)C)CC1
InChIKey: DNFVGVPSYDSTCO-WXUXXXNLSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/cyclin D1 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 4477 nM (pChEMBL 5.349999904632568)
Descriptors: MW 620.8, ALogP 5.75, HBA 7, HBD 3, PSA 116.63, QED 0.25
Compound (SMILES): C=CC(=O)Nc1cc(N(C(=O)NCc2ccccc2)[C@H]2CC[C@H](Nc3ccc(C#N)cn3)CC2)ccc1N1CCN(C(C)C)CC1
InChIKey: DNFVGVPSYDSTCO-WXUXXXNLSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E1 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 620.8, ALogP 5.75, HBA 7, HBD 3, PSA 116.63, QED 0.25
Compound (SMILES): C=CC(=O)Nc1cc(N(C(=O)NCc2ccccc2)[C@H]2CC[C@H](Nc3ccc(C#N)cn3)CC2)ccc1N1CCN(C(C)C)CC1
InChIKey: DNFVGVPSYDSTCO-WXUXXXNLSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin A2 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 620.8, ALogP 5.75, HBA 7, HBD 3, PSA 116.63, QED 0.25
Compound (SMILES): C=CC(=O)Nc1cc(N(C(=O)NCc2ccccc2)[C@H]2CC[C@H](Nc3ccc(C#N)cn3)CC2)ccc1N1CCN(C(C)C)CC1
InChIKey: DNFVGVPSYDSTCO-WXUXXXNLSA-N
Target: CDK1/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin E1 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 620.8, ALogP 5.75, HBA 7, HBD 3, PSA 116.63, QED 0.25
Compound (SMILES): C=CC(=O)Nc1cc(N(C(=O)NCc2ccccc2)[C@H]2CC[C@H](Nc3ccc(C#N)cn3)CC2)ccc1N1CCN(C(C)C)CC1
InChIKey: DNFVGVPSYDSTCO-WXUXXXNLSA-N
Target: Cyclin-dependent kinase 3/Cyclin-C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00526
Assay: Inhibition of CDK3/Cyclin C (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 620.8, ALogP 5.75, HBA 7, HBD 3, PSA 116.63, QED 0.25
Compound (SMILES): C=CC(=O)Nc1cc(N(C(=O)NCc2ccccc2)[C@H]2CC[C@H](Nc3ccc(C#N)cn3)CC2)ccc1N1CCN(C(C)C)CC1
InChIKey: DNFVGVPSYDSTCO-WXUXXXNLSA-N
Target: Cyclin-Y/Cyclin-dependent kinase 16 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00536
Assay: Inhibition of CDK16/cyclin Y (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 620.8, ALogP 5.75, HBA 7, HBD 3, PSA 116.63, QED 0.25
Compound (SMILES): C=CC(=O)Nc1cc(N(C(=O)NCc2ccccc2)[C@H]2CC[C@H](Nc3ccc(C#N)cn3)CC2)ccc1N1CCN(C(C)C)CC1
InChIKey: DNFVGVPSYDSTCO-WXUXXXNLSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK19/Cyclin C (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 620.8, ALogP 5.75, HBA 7, HBD 3, PSA 116.63, QED 0.25
Compound (SMILES): C=CC(=O)Nc1cc(N(C(=O)NCc2ccccc2)[C@H]2CC[C@H](Nc3ccc(C#N)cn3)CC2)ccc1N1CCN(C(C)C)CC1
InChIKey: DNFVGVPSYDSTCO-WXUXXXNLSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8/Cyclin C (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 620.8, ALogP 5.75, HBA 7, HBD 3, PSA 116.63, QED 0.25
Compound (SMILES): Cn1cc(F)c(N2C[C@](C)(c3cccc(Cl)c3F)c3c(cnc(NC4CN(C(=O)CC(F)(F)F)C4)c3F)C2=O)n1
InChIKey: MOOWEZRGNWVPKN-XMMPIXPASA-N
Target: AMPK alpha2/beta2/gamma3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54646
Assay: Activation of human AMPK (alpha2/beta2/gamma3) transiently transfected in HEK293 cells assessed as phosphorylation at gamma3-Thr172 incubated for 20 mins by AlphaLISA assay
Measurement: EC50 = 55.1 nM (pChEMBL 7.260000228881836)
Descriptors: MW 586.92, ALogP 4.43, HBA 6, HBD 1, PSA 83.36, QED 0.45
Compound (SMILES): Cc1cnc(Nc2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc2F)s1
InChIKey: VGJWTIREAZQVBK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by Kinase-Glo assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 380.43, ALogP 2.52, HBA 8, HBD 3, PSA 122.89, QED 0.62
Compound (SMILES): CC(C)c1ccc2c(c1)C1(CC2)C(=O)NC(=O)N(C)C1=O
InChIKey: PHUISEKVAUMFMQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Positive allosteric modulation on [3H]muscimol binding to full length human N-terminal flag-tagged alpha1-beta3-C-terminal 1D4-tagged gamma2 GABAA receptor extracted from Tetracycline-resistant HEK293 cell membrane assessed as [3H]muscimol binding incubated for 30 mins
Measurement: EC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 286.33, ALogP 1.7, HBA 3, HBD 1, PSA 66.48, QED 0.8
Compound (SMILES): N=C1NC(=O)C2(CCc3ccccc32)C(=O)N1
InChIKey: MSUUTGYFYHDMTG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Inhibition of R-mTFD-MPAB-induced [3H]muscimol binding to full length human N-terminal flag-tagged alpha1-beta3-C-terminal 1D4-tagged gamma2 GABAA receptor extracted from Tetracycline-resistant HEK293 cell membrane incubated for 30 mins
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 229.24, ALogP 0.05, HBA 3, HBD 3, PSA 82.05, QED 0.55
Compound (SMILES): Cc1cnc(Nc2ccc(S(N)(=O)=O)cc2)nc1Nc1nc(C2CC2)cs1
InChIKey: ZTAPVQXHCWUMBQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by Kinase-Glo assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 402.51, ALogP 3.25, HBA 8, HBD 3, PSA 122.89, QED 0.58
Compound (SMILES): C=CC(=O)Nc1cc(N(C(=O)NCc2ccccc2)[C@H]2CC[C@H](Nc3ccc(C#N)cn3)CC2)ccc1N1CCN(C(C)C)CC1
InChIKey: DNFVGVPSYDSTCO-WXUXXXNLSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclin H/MAT1 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 2263 nM (pChEMBL 5.639999866485596)
Descriptors: MW 620.8, ALogP 5.75, HBA 7, HBD 3, PSA 116.63, QED 0.25
Compound (SMILES): CC(C)c1ccc2c(c1)C1(CC2)C(=O)NC(=O)N(C)C1=O
InChIKey: PHUISEKVAUMFMQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Positive allosteric modulation on [3H]muscimol binding to full length human N-terminal flag-tagged alpha1-beta3-C-terminal 1D4-tagged gamma2 GABAA receptor extracted from Tetracycline-resistant HEK293 cell membrane assessed as [3H]muscimol binding incubated for 30 mins
Measurement: EC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 286.33, ALogP 1.7, HBA 3, HBD 1, PSA 66.48, QED 0.8
Compound (SMILES): N=C1NC(=O)C2(CCc3ccccc32)C(=O)N1
InChIKey: MSUUTGYFYHDMTG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Competitive inhibition of [3H]muscimol binding to full length human N-terminal flag-tagged alpha1-beta3-C-terminal 1D4-tagged gamma2 GABAA receptor extracted from Tetracycline-resistant HEK293 cell membrane assessed as magnitude of inhibition fall in presence of R-mTFD-MPAB at 3 to 30 uM
Measurement: IC50 >= 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 229.24, ALogP 0.05, HBA 3, HBD 3, PSA 82.05, QED 0.55