lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1[nH]nc2c(NCc3ccc(-n4cccn4)cc3)nc(SCC(C)(C)O)nc12
InChIKey: QWZNYTVAUPABHB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of His-tagged CDK2/cyclin E1 (unknown origin) expressed in Sf9 cells using histone H1 as substrate in presence of ATP and [gamma33-P]ATP by radioisotope filter binding assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 437.57, ALogP 4.14, HBA 8, HBD 3, PSA 104.54, QED 0.28
Compound (SMILES): NS(=O)(=O)OC[C@@H]1C[C@@H](n2nnc3c(NCc4cccs4)ncnc32)C[C@@H]1O
InChIKey: YCGZEMSJVAIEDZ-UMNHJUIQSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TBC4
Assay: Inhibition of NAE (unknown origin) mediated neddylation assessed as decrease in NEDD8-Ubcl2 adduct formation incubated for 2 hrs in presence of L-glutathione and ATP by HTRF assay
Measurement: IC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 425.5, ALogP 0.43, HBA 11, HBD 3, PSA 158.14, QED 0.49
Compound (SMILES): Cc1ccc(-c2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)cc1
InChIKey: YHIWTRFGIAEQNV-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of recombinant full length His tagged human CDK8/Cyclin C expressed in Baculovirus incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 328.37, ALogP 5.14, HBA 3, HBD 1, PSA 50.44, QED 0.55
Compound (SMILES): Cc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1Nc1ccc2oc(=O)[nH]c2c1
InChIKey: QGKQWTDGYMKJSW-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK3 in human primary T-cells assessed as reduction of IL-2 stimulated STAT5 phosphorylation preincubated for 1 hr followed by IL-2 stimulation for 15 mins by FACS method
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 412.43, ALogP 2.35, HBA 8, HBD 4, PSA 156, QED 0.39
Compound (SMILES): CCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: NVVAHCDYBZXBLB-FYOUTLFMSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 961.26, ALogP 8.12, HBA 6, HBD 4, PSA 157.02, QED 0.06
Compound (SMILES): C[C@H]1CCC[C@@H]1N1C(=O)C2(CC2)c2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
InChIKey: WXLXGDZRMHJQNI-BBRMVZONSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human N-terminal GST-tagged full-length CDK2/Flag-tagged cyclinE1 expressed in baculovirus expression system using eIF4E-binding protein-1 peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 419.55, ALogP 1.88, HBA 6, HBD 1, PSA 95.5, QED 0.8
Compound (SMILES): CC(C)(C)OC(=O)COCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: LPBCXLFTEVKRIT-YKAPJTMCSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 1091.4
Compound (SMILES): C#C[C@@](C)(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: NQCIYSQGPLPCBF-JEPZXVLISA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2A receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by whole cell patch clamp method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.66, ALogP 6.12, HBA 2, HBD 2, PSA 40.46, QED 0.43
Compound (SMILES): Cc1cc(NC(=O)CN(C)c2ccc(Cl)cc2Cl)n(C2CCS(=O)(=O)C2)n1
InChIKey: YETXNDAITJSBCX-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/2 channel (unknown origin) expressed in HEK293 cells incubated for 6 mins by thallium flux assay
Measurement: EC50 = 2955 nM (pChEMBL 5.53000020980835)
Descriptors: MW 431.35, ALogP 2.93, HBA 6, HBD 1, PSA 84.3, QED 0.79
Compound (SMILES): CCCCCCNc1ncnc2c1nnn2[C@@H]1C[C@@H](COS(N)(=O)=O)[C@@H](O)C1
InChIKey: NLFWBXFVORQEPK-XQQFMLRXSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TBC4
Assay: Inhibition of NAE (unknown origin) mediated neddylation assessed as decrease in NEDD8-Ubcl2 adduct formation incubated for 2 hrs in presence of L-glutathione and ATP by HTRF assay
Measurement: IC50 = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 413.5, ALogP 0.75, HBA 10, HBD 3, PSA 158.14, QED 0.48
Compound (SMILES): COc1cc(CF)cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)c1
InChIKey: PUWKGIFUJCSXAR-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK3 in human primary T-cells assessed as reduction of IL-2 stimulated STAT5 phosphorylation preincubated for 1 hr followed by IL-2 stimulation for 15 mins by FACS method
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 395.39, ALogP 4.18, HBA 7, HBD 3, PSA 105.07, QED 0.45
Compound (SMILES): CN1CC[C@@H](c2c(O)cc(O)c3c2OC(c2ccc(Cl)cc2Cl)CC3=O)[C@@H](O)C1
InChIKey: RHMZROQDZHOQQS-FWGPOVQZSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/Cyclin D1 (unknown origin)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 438.31, ALogP 3.89, HBA 6, HBD 3, PSA 90.23, QED 0.66
Compound (SMILES): COc1cc2nc(NCCCN(C)C)nc(NC3CCN(Cc4ccc(-c5ccccc5)cc4)CC3)c2cc1OC
InChIKey: YKDCWZQOYSBNAE-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Binding affinity to human LSD1/CoREST assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 554.74, ALogP 5.75, HBA 8, HBD 2, PSA 74.78, QED 0.21
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1Cl)=NCC(=O)N2C
InChIKey: BQSIRVPTCKHWKR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha1beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 308.77, ALogP 3.14, HBA 2, HBD 0, PSA 32.67, QED 0.74
Compound (SMILES): FC(F)(F)c1cccc(-c2ccc3nc(Cl)nc(N[C@@H]4C[C@H]5CC[C@@H]4C5)c3c2)c1
InChIKey: IDPLKMXPRCYLIQ-IOHHAYIISA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBS5
Assay: Positive allosteric modulation of GABA-B receptor (unknown origin) assessed as stimulation of [35S]GTPgammaS binding by [35S]GTPgammaS binding assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 417.86, ALogP 6.57, HBA 3, HBD 1, PSA 37.81, QED 0.49
Compound (SMILES): CCOc1cc(C)cc(-c2cc(C(=O)N[C@@H](CN)c3ccccc3)ccc2C)c1.Cl
InChIKey: HGBBDAOJYWACSR-JIDHJSLPSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling activity using pBR322 as substrate incubated for 30 mins measured by gel-based assay
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 388.51, ALogP 4.8, HBA 3, HBD 2, PSA 64.35, QED 0.61
Compound (SMILES): C[C@H](CC[C@@](C)(O)CCO)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: UDCASXDDUOLRMT-JEPZXVLISA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2A receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by whole cell patch clamp method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.69, ALogP 5.87, HBA 3, HBD 3, PSA 60.69, QED 0.46
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(F)c(-c4ccc5c(c4)OCCO5)n3)nc2)CC1
InChIKey: MXPOUDOWVQWPSA-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/cyclin-D1 (unknown origin) in presence of ATP by time resolved-FRET assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 422.46, ALogP 2.94, HBA 8, HBD 1, PSA 75.64, QED 0.69
Compound (SMILES): Cc1cc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)N4CCC4(C)C)C3)[nH]n2)on1
InChIKey: UHPQNSPVZNHDHX-UONOGXRCSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human full length recombinant C-terminal 6His-tagged CDK2/N-terminal GST-tagged cyclin E1 expressed in baculovirus-infected Sf21 cells using 5-FAM- QSPKKG peptide as substrate preincubated with enzyme and ATP for 30 mins followed by substrate addition and measured after 20 hrs by fluorescence- based microfluidic mobility shift assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 401.47, ALogP 3.14, HBA 6, HBD 2, PSA 113.35, QED 0.8
Compound (SMILES): CCN1CCc2cc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)ccc2C1=O
InChIKey: CXRFVRQTMSLWOK-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/cyclin-D1 (unknown origin) in presence of ATP by time resolved-FRET assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 447.52, ALogP 2.85, HBA 7, HBD 2, PSA 86.28, QED 0.62
Compound (SMILES): CCN1C(=O)COc2c(CN3CCN(C)CC3)cc(Nc3ncc(F)c(-c4ccc(F)cc4OC)n3)cc21
InChIKey: HYEIBMFPZRXAEP-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) preincubated for 10 mins followed by ATP and CTD3 addition and measured after 30 mins by mobility shift assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 524.57, ALogP 3.67, HBA 8, HBD 1, PSA 83.06, QED 0.5
Compound (SMILES): CCCC[C@](C)(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: XIWKMPRHTCQAPA-WRRZKOBFSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2A receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by whole cell patch clamp method
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 444.74, ALogP 7.67, HBA 2, HBD 2, PSA 40.46, QED 0.4
Compound (SMILES): O=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCC(F)F)Nc1ncnc2ccccc12
InChIKey: OQLXZXKGQYXCIG-QHCPKHFHSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of recombinant human alphavbeta6 integrin incubated for 2 hrs by microplate reader assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 512.61, ALogP 4.62, HBA 7, HBD 3, PSA 103.27, QED 0.27
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@@H](n2cc(-c3ccc4nc(N)sc4n3)nn2)C[C@H]1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: AZCFXTPLBWULJY-DJJJIMSYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 10.57 nM (pChEMBL 7.980000019073486)
Descriptors: MW 609.03, ALogP 5.39, HBA 10, HBD 2, PSA 141.15, QED 0.31
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCN(Cc1ccco1)C2=O
InChIKey: MAOSDNFFDKNYFB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro151788 from human recombinant alpha5beta3gamma2 GABAA receptor stably expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 433.44, ALogP 4.55, HBA 6, HBD 0, PSA 81.6, QED 0.44
Compound (SMILES): Cc1ncc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NC(C)C)C3)[nH]n2)s1
InChIKey: UUPJXVBCBPIVKZ-QWHCGFSZSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human full length recombinant C-terminal 6His-tagged CDK2/N-terminal GST-tagged cyclin E1 expressed in baculovirus-infected Sf21 cells using 5-FAM- QSPKKG peptide as substrate preincubated with enzyme and ATP for 30 mins followed by substrate addition and measured after 20 hrs by fluorescence- based microfluidic mobility shift assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 391.5, ALogP 3.13, HBA 6, HBD 3, PSA 109, QED 0.7
Compound (SMILES): CC(C)(C)NC(=O)N1CCC2(CC1)C[C@H](Nc1ncnc3c1nnn3[C@@H]1C[C@@H](COS(N)(=O)=O)[C@@H](O)C1)c1ccccc12
InChIKey: HZGGNVPPVXVPMC-UDKICSLYSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TBC4
Assay: Inhibition of NAE (unknown origin) mediated neddylation assessed as decrease in NEDD8-Ubcl2 adduct formation incubated for 2 hrs in presence of L-glutathione and ATP by HTRF assay
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 613.75, ALogP 2.15, HBA 11, HBD 4, PSA 190.48, QED 0.32
Compound (SMILES): CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: RVOIMCKZDXTQOS-YKAPJTMCSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 1017.37
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(F)(F)F)cc1
InChIKey: YZPLZOZNVWZFST-KGLIPLIRSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15370
Assay: Binding affinity to VCB E3 ligase (unknown origin) assessed as binary equilibrium dissociation constant by 19F NMR assay
Measurement: Kd = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 413.42, ALogP 2.26, HBA 5, HBD 2, PSA 82.53, QED 0.81
Compound (SMILES): CC(C)c1[nH]nc2c(NCc3ccc(-n4cccn4)cc3)nc(SCCN)nc12
InChIKey: WPTKXNSXFLKMKA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of His-tagged CDK2/cyclin E1 (unknown origin) expressed in Sf9 cells using histone H1 as substrate in presence of ATP and [gamma33-P]ATP by radioisotope filter binding assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 408.54, ALogP 3.32, HBA 8, HBD 3, PSA 110.33, QED 0.3
Compound (SMILES): CCN1C(=O)COc2c(CN3CCC(N4CCOCC4)CC3)cc(Nc3ncc(F)c(-c4ccc(F)cc4OC)n3)cc21
InChIKey: NACHSLSMZHMOQM-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) preincubated for 10 mins followed by ATP and CTD3 addition and measured after 30 mins by mobility shift assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 594.66, ALogP 4.22, HBA 9, HBD 1, PSA 92.29, QED 0.41
Compound (SMILES): NCCSc1nc(NCc2ccc(-c3ccccn3)cc2)c2[nH]nc(C3CCC3)c2n1
InChIKey: NISFDVKKOILICU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/G1/S-specific cyclin-D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of GST-tagged CDK2/cyclin D1 (unknown origin) expressed in Sf9 cells using RPPTLSPIPHIPR peptide as substrate in presence of ATP and [gamma33-P] ATP by radioisotope filter binding assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 431.57, ALogP 4.35, HBA 7, HBD 3, PSA 105.4, QED 0.28
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](C(=O)NCc3ccc(-c4cn[nH]c4)cc3)C2)c1)C(=O)N1CCNCC1.Cl
InChIKey: CLDRAIGODDWVAH-GJFSDDNBSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: Ki = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 530.67, ALogP 3.2, HBA 6, HBD 3, PSA 102.59, QED 0.41
Compound (SMILES): CCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: NVVAHCDYBZXBLB-FYOUTLFMSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9QUN7
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 961.26, ALogP 8.12, HBA 6, HBD 4, PSA 157.02, QED 0.06
Compound (SMILES): CC(C)(C)OC(=O)COCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: LPBCXLFTEVKRIT-YKAPJTMCSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9QUN7
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 1091.4
Compound (SMILES): C#C[C@@](C)(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: NQCIYSQGPLPCBF-JEPZXVLISA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2B receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by whole cell patch clamp method
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 412.66, ALogP 6.12, HBA 2, HBD 2, PSA 40.46, QED 0.43
Compound (SMILES): Cc1cc(NC(=O)CN(C)c2ccc(Cl)cc2Cl)n(C2CCS(=O)(=O)C2)n1
InChIKey: YETXNDAITJSBCX-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/4 channel (unknown origin) expressed in HEK293 cells incubated for 6 mins by thallium flux assay
Measurement: EC50 = 3839 nM (pChEMBL 5.420000076293945)
Descriptors: MW 431.35, ALogP 2.93, HBA 6, HBD 1, PSA 84.3, QED 0.79
Compound (SMILES): COc1cc2nc(NCCCN(C)C)nc(NC3CCN(Cc4ccc(-c5ccccc5)cc4)CC3)c2cc1OC
InChIKey: YKDCWZQOYSBNAE-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1/CoREST using histone H3 peptide as substrate by fluorescence polarization assay
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 554.74, ALogP 5.75, HBA 8, HBD 2, PSA 74.78, QED 0.21
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1Cl)=NCC(=O)N2C
InChIKey: BQSIRVPTCKHWKR-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha2beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 0.99 nM (pChEMBL 9)
Descriptors: MW 308.77, ALogP 3.14, HBA 2, HBD 0, PSA 32.67, QED 0.74
Compound (SMILES): C[C@H](CC[C@@](C)(O)CCO)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: UDCASXDDUOLRMT-JEPZXVLISA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2B receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by whole cell patch clamp method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.69, ALogP 5.87, HBA 3, HBD 3, PSA 60.69, QED 0.46
Compound (SMILES): CC[N+](C)(C)CCOc1ccc(/C=C/c2ccccc2)cc1.[I-]
InChIKey: XEPJFFOUIYXUQC-ASTDGNLGSA-M
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]-epibatidine from human alpha3beta4 nAChR expressed in SH-EP1 cells membrane assessed as inhibition constant preincubated for 5 mins followed by overnight incubation with [3H]-epibatidine by gamma liquid scintilation counting analysis
Measurement: Ki = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 296.43, ALogP 4.33, HBA 1, HBD 0, PSA 9.23, QED 0.55
Compound (SMILES): CCN1CCc2cc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)ccc2C1=O
InChIKey: CXRFVRQTMSLWOK-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A (unknown origin) in presence of ATP by time resolved-FRET assay
Measurement: IC50 = 1045 nM (pChEMBL 5.980000019073486)
Descriptors: MW 447.52, ALogP 2.85, HBA 7, HBD 2, PSA 86.28, QED 0.62
Compound (SMILES): CCCC[C@](C)(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: XIWKMPRHTCQAPA-WRRZKOBFSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2B receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by whole cell patch clamp method
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 444.74, ALogP 7.67, HBA 2, HBD 2, PSA 40.46, QED 0.4
Compound (SMILES): O=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCC(F)F)Nc1ncnc2ccccc12
InChIKey: OQLXZXKGQYXCIG-QHCPKHFHSA-N
Target: Integrin alpha-5/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Binding Assay: Microplates were coated with recombinant human integrin αVβ6 (2 μg/mL) in PBS (100 μL/well 25° C., overnight). The coating solution was removed, washed with wash buffer (0.05% Tween 20; 0.5 mM MnCl2; in 1×TBS). The plate was blocked with 200 μL/well of Block Buffer (1% BSA; 5% sucrose; 0.5 mM MnCl2; in 1×TBS) at 37° C. for 2 h. Dilutions of testing compounds and recombinant TGFβ1 LAP (0.67 μg/mL) in binding buffer (0.05% BSA; 2.5% sucrose; 0.5 mM MnCl2; in 1×TBS) were added. The plate was incubated for 2 hours at 25° C., washed, and incubated for 1 hour with Biotin-Anti-hLAP. Bound antibody was detected by peroxidase-conjugated streptavidin. The IC50 values for testing compounds were calculated by a four-parameter logistic regression.
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 512.61, ALogP 4.62, HBA 7, HBD 3, PSA 103.27, QED 0.27
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@@H](n2cc(-c3ccc4nc(N)sc4n3)nn2)C[C@H]1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: AZCFXTPLBWULJY-DJJJIMSYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 667.22 nM (pChEMBL 6.179999828338623)
Descriptors: MW 609.03, ALogP 5.39, HBA 10, HBD 2, PSA 141.15, QED 0.31
Compound (SMILES): CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: RVOIMCKZDXTQOS-YKAPJTMCSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9QUN7
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 1017.37
Compound (SMILES): C[N+]1(C)CCC(Oc2ccc(/C=C/c3ccccc3)cc2)CC1.[I-]
InChIKey: DZSIDBQMKNPWAK-HRNDJLQDSA-M
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]-epibatidine from human alpha3beta4 nAChR expressed in SH-EP1 cells membrane assessed as inhibition constant preincubated for 5 mins followed by overnight incubation with [3H]-epibatidine by gamma liquid scintilation counting analysis
Measurement: Ki = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 308.45, ALogP 4.47, HBA 1, HBD 0, PSA 9.23, QED 0.6
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3nccc(Sc4cnc(N5CCC6(CC5)Cc5ccccc5[C@H]6N)cn4)c3Cl)nc2n1C1CCCC1
InChIKey: REELJZWLLLEQDH-WJOKGBTCSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of recombinant N-terminal GST/His6-fusion tagged human CDK4/Cyclin D3 expressed in Sf9 insect cells using 5-FAM-IPTSPITTTYFFFKKK as substrate preincubated for 10 mins followed by substrate addition and incubated for 3 hrs in presence of ATP by caliper mobility shift analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 695.3, ALogP 6.82, HBA 11, HBD 2, PSA 130.98, QED 0.19
Compound (SMILES): NCCSc1nc(NCc2ccc(-c3ccccn3)cc2)c2[nH]nc(C3CCC3)c2n1
InChIKey: NISFDVKKOILICU-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of GST-tagged human CDK9/Cyclin T1 expressed in Sf9 cells using (YSPTSPS)2KK peptide as substrate in presence of ATP and [gamma33-P] ATP by radioisotope filter binding assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 431.57, ALogP 4.35, HBA 7, HBD 3, PSA 105.4, QED 0.28
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(N)c(C(=O)c4ncccc4Cl)s3)cc2)CC1
InChIKey: LWCRIIOBDJWMPP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human recombinant full length GST-tagged CDK4/Cyclin D1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 428.95, ALogP 3.5, HBA 8, HBD 2, PSA 87.38, QED 0.6
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1Cl)=NCC(=O)N2C
InChIKey: BQSIRVPTCKHWKR-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha5beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 1.96 nM (pChEMBL 8.710000038146973)
Descriptors: MW 308.77, ALogP 3.14, HBA 2, HBD 0, PSA 32.67, QED 0.74
Compound (SMILES): Cc1cc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)N4CCC4(C)C)C3)[nH]n2)on1
InChIKey: UHPQNSPVZNHDHX-UONOGXRCSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Biochemical Assay: The purpose of CDK2/Cyclin E1 assay is to evaluate the inhibition (% inhibition, Kiapp and Ki values) of small molecule inhibitors by using a fluorescence-based microfluidic mobility shift assay. CDK2/Cyclin E1 full length catalyzes the production of ADP from ATP that accompanies the phosphoryl transfer to the substrate peptide FL-Peptide-18 (5-FAM-QSPKKG-CONH2, CPC Scientific, Sunnyvale, Calif.) (SEQ ID NO:1). The mobility shift assay electrophoretically separates the fluorescently labeled peptides (substrate and phosphorylated product) following the kinase reaction. Both substrate and product are measured and the ratio of these values is used to generate % conversion of substrate to product by the LabChip EZ Reader. Wild-type CDK2/wild-type full length Cyclin E1 enzyme complex was produced in-house (baculoviral expression, LJIC-2080/LJIC-2103) and phosphorylated by CDK7/Cyclin H1/Matl enzyme complex with CDK2:CDK7 ratio of 50:1 (concentration mg/mL) in the presence of 10 mM MgCl2 and 5 mM ATP at room temperature for one hour. Typical reaction solutions (50 μL final reaction volume) contained 2% DMSO (±inhibitor), 4 mM MgCl2, 1 mM DTT, 150 μM ATP (ATP Km=67.4 μM), 0.005% Tween-20, 3 μM FL-Peptide-18, and 0.36 nM (catalytically competent active site) phosphorylated wild-type full length CDK2/Cyclin E1 enzyme complex in 25 mM HEPES buffer at pH 7.15. The assay was initiated with the addition of ATP, following a fifteen minutes pre-incubation of enzyme and inhibitor at room temperature in the reaction mixture. The reaction was stopped after 45 minutes at room temperature by the addition of 50 μL of 80 mM EDTA.
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 401.47, ALogP 3.14, HBA 6, HBD 2, PSA 113.35, QED 0.8
Compound (SMILES): CCN1CCc2cc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)ccc2C1=O
InChIKey: CXRFVRQTMSLWOK-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/cyclin-D3 (unknown origin) in presence of ATP by time resolved-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 447.52, ALogP 2.85, HBA 7, HBD 2, PSA 86.28, QED 0.62
Compound (SMILES): CN1CCN(C(=O)c2ccc(Nc3nc(N)c(C(=O)c4c(Cl)cccc4Cl)s3)cc2)CC1
InChIKey: DQMDXHWHDMGPCC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human recombinant full length GST-tagged CDK4/Cyclin D1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 490.42, ALogP 4.39, HBA 7, HBD 2, PSA 91.56, QED 0.52
Compound (SMILES): Cc1ncc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NC(C)C)C3)[nH]n2)s1
InChIKey: UUPJXVBCBPIVKZ-QWHCGFSZSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Biochemical Assay: The purpose of CDK2/Cyclin E1 assay is to evaluate the inhibition (% inhibition, Kiapp and Ki values) of small molecule inhibitors by using a fluorescence-based microfluidic mobility shift assay. CDK2/Cyclin E1 full length catalyzes the production of ADP from ATP that accompanies the phosphoryl transfer to the substrate peptide FL-Peptide-18 (5-FAM-QSPKKG-CONH2, CPC Scientific, Sunnyvale, Calif.) (SEQ ID NO:1). The mobility shift assay electrophoretically separates the fluorescently labeled peptides (substrate and phosphorylated product) following the kinase reaction. Both substrate and product are measured and the ratio of these values is used to generate % conversion of substrate to product by the LabChip EZ Reader. Wild-type CDK2/wild-type full length Cyclin E1 enzyme complex was produced in-house (baculoviral expression, LJIC-2080/LJIC-2103) and phosphorylated by CDK7/Cyclin H1/Matl enzyme complex with CDK2:CDK7 ratio of 50:1 (concentration mg/mL) in the presence of 10 mM MgCl2 and 5 mM ATP at room temperature for one hour. Typical reaction solutions (50 μL final reaction volume) contained 2% DMSO (±inhibitor), 4 mM MgCl2, 1 mM DTT, 150 μM ATP (ATP Km=67.4 μM), 0.005% Tween-20, 3 μM FL-Peptide-18, and 0.36 nM (catalytically competent active site) phosphorylated wild-type full length CDK2/Cyclin E1 enzyme complex in 25 mM HEPES buffer at pH 7.15. The assay was initiated with the addition of ATP, following a fifteen minutes pre-incubation of enzyme and inhibitor at room temperature in the reaction mixture. The reaction was stopped after 45 minutes at room temperature by the addition of 50 μL of 80 mM EDTA.
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 391.5, ALogP 3.13, HBA 6, HBD 3, PSA 109, QED 0.7
Compound (SMILES): C[N+]1(C)CCC(Oc2ccc(/C=C/c3ccccc3)cc2)CC1.[I-]
InChIKey: DZSIDBQMKNPWAK-HRNDJLQDSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]-epibatidine from human alpha4beta2 nAChR expressed in HEK293 cells membrane assessed as inhibition constant preincubated for 5 mins followed by overnight incubation with [3H]-epibatidine by gamma liquid scintilation counting analysis
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 308.45, ALogP 4.47, HBA 1, HBD 0, PSA 9.23, QED 0.6
Compound (SMILES): NCCSc1nc(NCc2ccc(-c3ccccn3)cc2)c2[nH]nc(C3CCC3)c2n1
InChIKey: NISFDVKKOILICU-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of GST-tagged human CDK12/Cyclin K expressed in Sf9 cells using RBER-IRStide peptide as substrate in presence of ATP and [gamma33-P] ATP by radioisotope filter binding assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 431.57, ALogP 4.35, HBA 7, HBD 3, PSA 105.4, QED 0.28
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(N)c(C(=O)c4ncccc4Cl)s3)cc2)CC1
InChIKey: LWCRIIOBDJWMPP-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of human recombinant full length GST-tagged CDK6/Cyclin D1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 428.95, ALogP 3.5, HBA 8, HBD 2, PSA 87.38, QED 0.6
Compound (SMILES): O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: NUUDCFZWGUJXPV-LSCFUAHRSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Agonist activity at human P2X2R/P2X3R expressing CHO cells assessed as reduction in intracellular Ca2+ influx pretreated with Fluo-4 for 1 hr followed by compound addition and further incubated for 30 mins in presence of ATP by multimode plate reader analysis
Measurement: IC50 = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 597.31, ALogP 0.4, HBA 14, HBD 7, PSA 265.14, QED 0.15
Compound (SMILES): CCN1CCc2cc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)ccc2C1=O
InChIKey: CXRFVRQTMSLWOK-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/cyclin H/MAT1 (unknown origin) in presence of ATP by time resolved-FRET assay
Measurement: IC50 = 2595 nM (pChEMBL 5.590000152587891)
Descriptors: MW 447.52, ALogP 2.85, HBA 7, HBD 2, PSA 86.28, QED 0.62
Compound (SMILES): O=c1[nH]c2cncnc2n1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: HFWMSMHRYHEPNX-JXOAFFINSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Agonist activity at human P2X2R/P2X3R expressing CHO cells assessed as reduction in intracellular Ca2+ influx pretreated with Fluo-4 for 1 hr followed by compound addition and further incubated for 30 mins in presence of ATP by multimode plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 508.17, ALogP -1.92, HBA 13, HBD 7, PSA 273.08, QED 0.19
Compound (SMILES): CN1CCN(C(=O)c2ccc(Nc3nc(N)c(C(=O)c4c(Cl)cccc4Cl)s3)cc2)CC1
InChIKey: DQMDXHWHDMGPCC-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of human recombinant full length GST-tagged CDK6/Cyclin D1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 490.42, ALogP 4.39, HBA 7, HBD 2, PSA 91.56, QED 0.52
Compound (SMILES): C[N+]1(C)CCC(Oc2ccc(/C=C/c3ccccc3)cc2)CC1.[I-]
InChIKey: DZSIDBQMKNPWAK-HRNDJLQDSA-M
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UGM1
Assay: Antagonist activity at human alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response treated for 1 sec in presence of acetylcholine at holding potential of -70 mV by two electrode voltage-clamp assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 308.45, ALogP 4.47, HBA 1, HBD 0, PSA 9.23, QED 0.6
Compound (SMILES): NCCSc1nc(NCc2ccc(-c3ccccn3)cc2)c2[nH]nc(C3CCC3)c2n1
InChIKey: NISFDVKKOILICU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 13/Cyclin-K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14004
Assay: Inhibition of GST-tagged human CDK13/Cyclin K expressed in Sf9 cells using RBER-IRStide peptide as substrate in presence of ATP and [gamma33-P] ATP by radioisotope filter binding assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 431.57, ALogP 4.35, HBA 7, HBD 3, PSA 105.4, QED 0.28
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(N)c(C(=O)c4ncccc4Cl)s3)cc2)CC1
InChIKey: LWCRIIOBDJWMPP-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant full length His-tagged CDK9/Cyclin T1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 428.95, ALogP 3.5, HBA 8, HBD 2, PSA 87.38, QED 0.6
Compound (SMILES): CCN1CCc2cc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)ccc2C1=O
InChIKey: CXRFVRQTMSLWOK-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) in presence of ATP by time resolved-FRET assay
Measurement: IC50 = 2664 nM (pChEMBL 5.570000171661377)
Descriptors: MW 447.52, ALogP 2.85, HBA 7, HBD 2, PSA 86.28, QED 0.62
Compound (SMILES): CC(C)c1ccccc1C(=O)N(CC(=O)NC(C)(C)C)Cc1ccc(C(=O)NO)cc1F
InChIKey: ICGXHGQIMMAKJH-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 recombinant human HDAC3 (1 to 428 residues)/N-terminal GST-tagged recombinant human NCoR2 (395 to 489 residues) co-expressed in Sf9 cells using Z-Lys(Ac)-AMC as fluorogenic substrate incubated for 90 mins by microplate reader analysis
Measurement: IC50 = 8350 nM (pChEMBL 5.079999923706055)
Descriptors: MW 443.52, ALogP 3.63, HBA 4, HBD 3, PSA 98.74, QED 0.45
Compound (SMILES): CN1CCN(C(=O)c2ccc(Nc3nc(N)c(C(=O)c4c(Cl)cccc4Cl)s3)cc2)CC1
InChIKey: DQMDXHWHDMGPCC-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant full length His-tagged CDK9/Cyclin T1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 = 592 nM (pChEMBL 6.230000019073486)
Descriptors: MW 490.42, ALogP 4.39, HBA 7, HBD 2, PSA 91.56, QED 0.52
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1Cl)=NCC(=O)N2C
InChIKey: BQSIRVPTCKHWKR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha1beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 308.77, ALogP 3.14, HBA 2, HBD 0, PSA 32.67, QED 0.74
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCN(Cc1ccco1)C2=O
InChIKey: MAOSDNFFDKNYFB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]Ro151788 from human recombinant alpha5beta3gamma2 GABAA receptor stably expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 433.44, ALogP 4.55, HBA 6, HBD 0, PSA 81.6, QED 0.44
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(F)(F)F)cc1
InChIKey: YZPLZOZNVWZFST-KGLIPLIRSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VCB E3 ligase (unknown origin) assessed as binary equilibrium dissociation constant by 19F NMR assay
Measurement: Kd = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 413.42, ALogP 2.26, HBA 5, HBD 2, PSA 82.53, QED 0.81
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1Cl)=NCC(=O)N2C
InChIKey: BQSIRVPTCKHWKR-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha2beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 0.99 nM (pChEMBL 9)
Descriptors: MW 308.77, ALogP 3.14, HBA 2, HBD 0, PSA 32.67, QED 0.74
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1Cl)=NCC(=O)N2C
InChIKey: BQSIRVPTCKHWKR-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha5beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 1.96 nM (pChEMBL 8.710000038146973)
Descriptors: MW 308.77, ALogP 3.14, HBA 2, HBD 0, PSA 32.67, QED 0.74
Compound (SMILES): CCN1CCc2cc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)ccc2C1=O
InChIKey: CXRFVRQTMSLWOK-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclin H/MAT1 (unknown origin) in presence of ATP by time resolved-FRET assay
Measurement: IC50 = 2595 nM (pChEMBL 5.590000152587891)
Descriptors: MW 447.52, ALogP 2.85, HBA 7, HBD 2, PSA 86.28, QED 0.62
Compound (SMILES): COc1cc2c(cc1OCC(F)(F)F)CCN1CC(CC(C)C)C(O)CC21
InChIKey: JXFGMMABBUBPCW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.44, ALogP 3.96, HBA 4, HBD 1, PSA 41.93, QED 0.83
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)CP(=O)(O)[C@@H](N)CCc1ccccc1
InChIKey: QWLYILUODIZPOK-ZSQFBXSQSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of ERAP2 (unknown origin) using R-AMC as substrate
Measurement: IC50 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 527.6, ALogP 4.22, HBA 5, HBD 4, PSA 134.51, QED 0.19
Compound (SMILES): O=S(=O)(Nc1cccc(F)n1)c1cc(F)c(O[C@H]2CCN(CC(F)(F)F)C[C@@H]2c2ccc(F)c(F)c2)c(F)c1
InChIKey: ALYSSPGOUMAGSF-QRWLVFNGSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of human Nav1.2 by whole cell voltage clamp analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 581.49, ALogP 5.38, HBA 5, HBD 1, PSA 71.53, QED 0.3
Compound (SMILES): Cc1c(Cc2ccccc2)c(-c2cc(Cl)nc(N)n2)nn1C
InChIKey: VSMTYSWGHKYXOF-UHFFFAOYSA-N
Target: Adenylate cyclase type 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PN6
Assay: Binding affinity to human recombinant His-tagged ADCY10 assessed as dissociation constant and measured for 600 sec by SPR analysis
Measurement: Kd = 175.6 nM (pChEMBL 6.75)
Descriptors: MW 313.79, ALogP 3.01, HBA 5, HBD 1, PSA 69.62, QED 0.75
Compound (SMILES): COc1cc2nc(-c3ccc(C)o3)nc(NCC3CCN(c4ncc(C(=O)NO)cn4)CC3)c2cc1OC
InChIKey: CIGOMCAFKVJNOA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a enzyme using histone monomethyl-H3K9 peptide as substrate incubated for 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 519.56, ALogP 3.45, HBA 11, HBD 3, PSA 147.76, QED 0.23
Compound (SMILES): O=C1C2N=CN3C(NCc4c(F)ccc5c4CCO5)=NC=C(c4cnc(C(F)(F)F)cc4CN1CC(F)F)C23
InChIKey: VTJYPZHCSHQJME-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 550.46, ALogP 3.36, HBA 7, HBD 1, PSA 82.42, QED 0.59
Compound (SMILES): CC(=O)N1CCN([C@H]2C[C@@H](n3cc(-c4cc(O)ccc4F)c4c(N)ncnc43)C2)CC1
InChIKey: DZPXNXYARLTMGL-GASCZTMLSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: P06748
Assay: Inhibition of NPM-ALK (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 48 hrs by cell proliferation assay
Measurement: IC50 > 8500 nM (pChEMBL 5.071000099182129)
Descriptors: MW 424.48, ALogP 2.39, HBA 7, HBD 2, PSA 100.51, QED 0.67
Compound (SMILES): COc1ccc2nc(OC)n(CCCNC(C)=O)c2c1
InChIKey: IGBXTAHNBAVPGY-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding Assay: The binding assay was performed in melatonergic MT1 and MT2 receptors in order to check the receptor affinity for the ligand, i.e., the ability of the molecule to bind to the respective receptors. The Ki described in the results is the dissociation constant and measures the affinity of a non-radioactive test compound for the receptor. The IC50 shows the concentration of the substance required for achieving 50% inhibition of the receptors. Kd shows the affinity of the radio ligand to the receptor. Receptor inhibition is measured by the % of inhibition a binding specific control. Recombinant human cells (CHO-derived) and [1251]2-iodomelatonin compound labeling were used followed by incubation and detection at concentration of 0.01-0.05 nM by Scintillation Count, with Kd 0.04 nM and 0.085 nM, respectively. Incubation was performed for 60-120 min at 37° C.
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 277.32, ALogP 1.58, HBA 5, HBD 1, PSA 65.38, QED 0.81
Compound (SMILES): C[C@H]1CN(C(=O)CCC2(C3CC3)NC(=O)NC2=O)CCN1c1cc(Cl)cc(Cl)c1
InChIKey: BTEUURMBUUDUGB-SVZXGPMESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In Vitro Assay: MMP2: Protocol 2: The basis for the assay is the cleavage of the substrate 390 MMP FRET substrate I (Anaspec, Catalog n#: AS-27076) by human MMP2 (R&D SYSTEMS INC., Cat #902-MP).For the dose response (10 point), 4 μL of a dilution series of compound (2 mM highest concentration, 1/5 dilution in DMSO further diluted 1 in 10 in water, corresponding to a final highest concentration of 20 μM), is transferred to 384 well Fluotrac 200 plate (Greiner, cat #781076) and incubated at room temperature for 30 min with a 26 μL buffer solution (45 mM Tris pH 7.5, 9 mM CaCl2, 135 mM NaCl, 0.045% Brij35) containing MMP2 (0.03 ng/L) (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration).The reaction is initiated by adding to the assay plate 390 MMP FRET substrate I (10 μL, 2.5 μM, Anaspec) in the same buffer.Finally, the fluorescence is read on the Envision (Perkin Elmer) after an incubation of 30 min at room temperature (Excitation 485 nm, Emission 530).
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 439.34, ALogP 2.8, HBA 4, HBD 2, PSA 81.75, QED 0.69
Compound (SMILES): CCc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)nc3cccc(OC)c23)n[nH]1
InChIKey: GYMOXCZIQHPXOH-LBPRGKRZSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 using casein as substrate in presence of [gamma33P]ATP by radiometric hotspot kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.45, ALogP 4.37, HBA 7, HBD 3, PSA 100.64, QED 0.42
Compound (SMILES): CC(=O)N[C@@H](CCCN)C(=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NCCN1CCN(CCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: FTHDLNPSKQHHNE-OUOHYALTSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]-NMS from human muscarinic M5 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 888.13, ALogP 0.64, HBA 12, HBD 9, PSA 263.45, QED 0.04
Compound (SMILES): COc1ccc([Se]CC(O)CSc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: LRGAMVGQJIYFNP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 155.6 nM (pChEMBL 6.809999942779541)
Descriptors: MW 432.43
Compound (SMILES): CC(C)(O)CNc1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)ncn1
InChIKey: DXBSLZLNIUZIQJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf (unknown origin)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 461.44, ALogP 5.11, HBA 6, HBD 4, PSA 108.4, QED 0.39