lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(Cc1ccc(-c2cn[nH]c2)cc1)C(=O)[C@@H]1CCCN(c2cccc(OC(C)(C)C(=O)N3CCNCC3)c2)C1.Cl
InChIKey: VDOZSBIDVZNELF-UFTMZEDQSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal 6-His-tagged 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: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 558.73, ALogP 3.93, HBA 6, HBD 2, PSA 93.8, QED 0.41
Compound (SMILES): COC(=O)C(C)(C)Oc1cccc(N2CCCC(C(=O)N(Cc3ccc(-c4cccs4)cc3)C3CC3)C2)c1
InChIKey: LYQKDSUXFTUIFE-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of full length C-terminal 6-His-tagged 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: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 532.71, ALogP 6.15, HBA 6, HBD 0, PSA 59.08, QED 0.31
Compound (SMILES): CC[C@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)NCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)C(C)C)C(C)C)C(C)C)[C@@H](C)O
InChIKey: LXSSZLZYQWQDEU-FFAVKRHZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase (unknown origin) expressed in HEK293 cells assessed as reduction of A-beta40 levels using C100-FLAG as substrate incubated for 2 hrs by sandwich ELISA
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 1747.24
Compound (SMILES): CC(C)(Oc1cccc(N2CCCC(C(=O)N(Cc3ccc(-c4cccs4)cc3)C3CC3)C2)c1)C(=O)NS(=O)(=O)c1ccc(C#N)cc1
InChIKey: RMPVISSINVHDKH-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of full length C-terminal 6-His-tagged 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: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 682.87, ALogP 6.36, HBA 8, HBD 1, PSA 119.81, QED 0.2
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)ncc2C#N)s1
InChIKey: XHAWHVHQZTVHLI-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant human full length CDK9/Cyclin T1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 492.61, ALogP 3.24, HBA 11, HBD 2, PSA 111.46, QED 0.53
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCN(C(C)=O)CC4)c3)ncc2Br)s1
InChIKey: JJUAVZQHRBSKOY-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant human full length CDK9/Cyclin T1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 502.44, ALogP 4.12, HBA 8, HBD 2, PSA 86.28, QED 0.54
Compound (SMILES): O=C(Nc1ccn(Cc2c(F)cccc2C(F)(F)F)n1)c1c(F)cccc1F
InChIKey: AUBGZAJDHUHMAE-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96D31
Assay: Inhibition of Orai1/STIM1 (unknown origin) expressed in HEK293 cells assessed as reduction in Ca2+-release activated Ca2+ entry current by manual patch clamp based electrophysiological method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 399.29, ALogP 4.62, HBA 3, HBD 1, PSA 46.92, QED 0.65
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(Nc3nccc(N4CCCC4)n3)cc2)ccn1
InChIKey: RVOSYNQRYXFFEI-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 2 group C member 2/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q15750
Assay: Inhibition of Tak1/Tab1 (unknown origin) assessed as inhibition of Tak1 kinase activity preincubated for 30 mins followed by addition of MBP protein and ATP and measured after 2 hrs by ADP-Glo kinase assay
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 390.45, ALogP 3.37, HBA 7, HBD 2, PSA 92.27, QED 0.67
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3ccc(C#N)cc3s2)c(Cl)c1Cl
InChIKey: OQEFDOYMOOWZFF-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in relaxation of supercoiled pNO1 DNA measured after 30 mins by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 351.22, ALogP 4.36, HBA 4, HBD 2, PSA 81.57, QED 0.72
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cc(C)cc(N4CCOCC4)c3)ncc2C#N)s1
InChIKey: ZIPADUJETRCYRU-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant human full length CDK9/Cyclin T1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 421.53, ALogP 3.71, HBA 9, HBD 2, PSA 98.99, QED 0.64
Compound (SMILES): Cc1c(-c2ccc3c(c2)OCCO3)cccc1C(F)(F)Oc1cc(OCc2ccnc(C#N)c2)c(CN2CCCC[C@H]2C(=O)OCC(F)(F)F)cc1Cl
InChIKey: OKOORZUPZUJMPP-HKBQPEDESA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 758.14, ALogP 8.52, HBA 9, HBD 0, PSA 103.14, QED 0.11
Compound (SMILES): O=C1NCCC12CCN(c1c(Cl)cncc1-c1ccco1)CC2
InChIKey: XTBBKBBXJPQUKJ-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8/Cyclin C (unknown origin) using RBER-CHKtide as substrate in presence of [32P]gammaATP incubated for 60 mins by microplate scintillation counter analysis
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 331.8, ALogP 3.1, HBA 4, HBD 1, PSA 58.37, QED 0.92
Compound (SMILES): O=C(c1ncc(CNCCO)s1)N1CCc2c(-c3ccc4ncoc4c3)cccc21
InChIKey: GZUBMWVPSDMWHE-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD1/PD-L1 (unknown origin) protein-protein interaction measured after 135 mins by HTRF assay
Measurement: IC50 = 413.3 nM (pChEMBL 6.380000114440918)
Descriptors: MW 420.49, ALogP 3.24, HBA 7, HBD 2, PSA 91.49, QED 0.47
Compound (SMILES): O=C(O)CNCc1ccc2c(Nc3cccc(-c4ccc5c(c4)OCCO5)c3Cl)nsc2c1
InChIKey: GANYMRCFGIMNNY-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of Tag2-PD-1/Tag1-PDL-1 (unknown origin) interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 35.6 nM (pChEMBL 7.449999809265137)
Descriptors: MW 481.96, ALogP 5.31, HBA 7, HBD 3, PSA 92.71, QED 0.33
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3cccc(Cl)c3)n2)C[C@@H]1O
InChIKey: SDTFURRUMBVNTO-OGWOLHLISA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 506.97, ALogP 1.38, HBA 10, HBD 3, PSA 162.32, QED 0.36
Compound (SMILES): Cn1ncc2cc(-c3cnc4[nH]ccc4c3N3CC4(CCNC4=O)C3)ccc21
InChIKey: VLSLOTAPKCWCAD-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of tracer 236 binding to recombinant human His-tagged full length CDK8/Cyclin C expressed in baculovirus expression system by Lanthascreen assay
Measurement: IC50 = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 372.43, ALogP 2.44, HBA 5, HBD 2, PSA 78.84, QED 0.57
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(C(O)c3cccc(Cl)n3)c(Cl)s2)C[C@@H]1O
InChIKey: XRTNAEKEDZVZHF-BOIOOMNPSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 574.47, ALogP 2.32, HBA 11, HBD 4, PSA 177.62, QED 0.22
Compound (SMILES): CC(=O)N1CCN([C@H]2C[C@@H](n3cc(-c4ccccc4O)c4c(N)ncnc43)C2)CC1
InChIKey: ISERFAGOSHEUAE-IYBDPMFKSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P33176
Assay: Inhibition of KIF5B-RET fusion protein (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 48 hrs by cell proliferation assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 406.49, ALogP 2.25, HBA 7, HBD 2, PSA 100.51, QED 0.69
Compound (SMILES): Cl.Cn1cc(-c2ccc(CN(C(=O)[C@@H]3CCCN(c4cccc(OC(C)(C)C(=O)N5CCNCC5)c4)C3)C3CC3)cc2)cn1
InChIKey: PZQFZPICVVMZJX-HZPIKELBSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal 6-His-tagged 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: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 584.77, ALogP 4.08, HBA 7, HBD 1, PSA 82.94, QED 0.41
Compound (SMILES): COc1nc(C2=NOCC(c3ccc(Cl)c(C(F)(F)F)c3)N2)ccc1-n1cnc(C)c1
InChIKey: PDJGDPGGZKYDTO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human H4 cells expressing human wild type APP751 assessed as reduction in amyloid beta42 level incubated overnight by ELISA
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 451.84, ALogP 4.28, HBA 7, HBD 1, PSA 73.56, QED 0.64
Compound (SMILES): Cc1c(-c2ccc3c(c2)OCCO3)cccc1C(F)(F)Oc1cc(OCc2cccc3nonc23)c(CNC(CO)(CO)CO)cc1Cl
InChIKey: UDWSMIOKSVMFRB-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 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 7.05 nM (pChEMBL 8.149999618530273)
Descriptors: MW 684.09, ALogP 5.14, HBA 11, HBD 4, PSA 148.56, QED 0.13
Compound (SMILES): COc1ccc2nccc(CCN3CCC(NCc4ccc(Cl)c(F)c4)CC3)c2n1
InChIKey: SWRWDZXTXMXZOR-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed as reduction in DNA supercoiling using relaxed pNO1 plasmid DNA as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 428.94, ALogP 4.23, HBA 5, HBD 1, PSA 50.28, QED 0.61
Compound (SMILES): NC(c1cccc(Cl)c1)c1csc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)c1
InChIKey: XYUKAKFBAWCQRY-MIYFUGHMSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 538.05, ALogP 2.24, HBA 10, HBD 4, PSA 170.52, QED 0.3
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(O[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: DMUSMYYDKCXFKR-GOCITDOZSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H (unknown origin)
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 545.09, ALogP 6.14, HBA 6, HBD 3, PSA 95.17, QED 0.22
Compound (SMILES): CC(C)c1ccc(CN(C)C(=O)[C@@H]2CCCN(c3cccc(OC(C)(C)C(=O)N4CCNCC4)c3)C2)cc1.Cl
InChIKey: BLPDEOIUDGKHNQ-UFTMZEDQSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal 6-His-tagged 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 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 520.72, ALogP 4.27, HBA 5, HBD 1, PSA 65.12, QED 0.56
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3cc(O)c(C(=O)O)cc3s2)c(Cl)c1Cl
InChIKey: SEAMOYQPPFJZJR-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed reduction in relaxation of supercoiled pNO1 DNA measured after 30 mins by fluorescence assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 386.22, ALogP 3.9, HBA 5, HBD 4, PSA 115.31, QED 0.55
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3ccc(Cl)o3)n2)C[C@@H]1O
InChIKey: CEHPNXFEKRRQBD-HSMVNMDESA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TBC4
Assay: Inhibition of recombinant NAE (unknown origin) in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 496.93, ALogP 0.97, HBA 11, HBD 3, PSA 175.46, QED 0.36
Compound (SMILES): COc1cc(-c2cccc(-c3ccc4c(c3)OCCO4)c2Cl)ccc1CNC(CO)(CO)CO
InChIKey: CLCXWCIEJPJACD-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 interaction in human Jurkat cells cocultured with CHO cells expressing PD-Ll/TCRAct assessed as activation of effector Jurkat cells incubated for 6 hrs by luciferase reporter gene based immune checkpoint blockade cell-based assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 485.96, ALogP 3.26, HBA 7, HBD 4, PSA 100.41, QED 0.37
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CCO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: ASNYTHIFAFBQFH-ROBVYAHVSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of rat alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 1665.93
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(C3OCCc4c(Cl)cccc43)cs2)C[C@@H]1O
InChIKey: DQGFFQCTFTZJDD-YLFJVQAPSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TBC4
Assay: Inhibition of recombinant NAE (unknown origin) in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 565.07, ALogP 2.86, HBA 10, HBD 3, PSA 153.73, QED 0.35
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(Br)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: LTHGSGNCNMDKSD-MOVYNIQHSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H (unknown origin)
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 602.54, ALogP 5.16, HBA 6, HBD 3, PSA 106.25, QED 0.24
Compound (SMILES): C/C=C/C(=O)Nc1ccc(O[C@@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: UCRLRCYXXQTIRC-ZOOAPQFYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H (unknown origin)
Measurement: IC50 = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 502.02, ALogP 6.6, HBA 5, HBD 3, PSA 91.93, QED 0.25
Compound (SMILES): Clc1cccc(-c2ccc3ncc4nnc(C5CCOCC5)n4c3c2)c1
InChIKey: ZEXGCBYCYMHFPR-UHFFFAOYSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13535
Assay: Displacement of 5-TAMRA-labelled Tracer A from human GST-fused/FLAG-tagged full length ATR/human N-terminal FLAG-tagged full length ATRIP expressed in HEK293-6E cells preincubated for 15 mins followed by tracer A addition and measured after 30 mins by TR-FRET based competition binding assay
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 364.84, ALogP 4.49, HBA 5, HBD 0, PSA 52.31, QED 0.53
Compound (SMILES): Cn1ncc2cc(-c3cnc4[nH]ccc4c3N3CCC4(CC3)CNC(=O)O4)ccc21
InChIKey: PWPUINQCPPKTQG-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of tracer 236 binding to recombinant human GST/His-tagged CDK11 (1 to 502 residues)/Cyclin C( 1 to 283 residues) expressed in insect cells by Lanthascreen assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 402.46, ALogP 3.2, HBA 6, HBD 2, PSA 88.07, QED 0.54
Compound (SMILES): COc1ccc2ccc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4cc5c(nn4)OCCS5)CO3)c2n1
InChIKey: IYDSEXALBFJDID-WIRVKHDMSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus topoisomerase IV decatenation activity using kDNA as substrate by ethidium bromide/bromophenol blue staining based agarose gel electrophoresis analysis
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 488.54, ALogP 2.09, HBA 10, HBD 2, PSA 107.85, QED 0.51
Compound (SMILES): Cc1ccc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1S(=O)(=O)NCCc1ccccn1
InChIKey: GBGTXIJEYNBKMD-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Displacement of fluorophore-labeled RIOK1 from human PRMT5/WDR77 hetero octameric complex expressed in Sf9 cells measured up to 4 hrs at10 mins time interval competition fluorescence polarization (FP) assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 496.38, ALogP 2.41, HBA 7, HBD 2, PSA 123.05, QED 0.49
Compound (SMILES): Cc1sc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)cc1[C@@H]1NCCc2ccc(Cl)cc21
InChIKey: LXRZVMYMQHNYJB-UNXOBOICSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TBC4
Assay: Inhibition of recombinant NAE (unknown origin) in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 578.12, ALogP 2.74, HBA 10, HBD 4, PSA 156.53, QED 0.3
Compound (SMILES): COc1ccc2nccc(CCN3CCC(NCc4ccc(Br)c(F)c4F)CC3)c2n1
InChIKey: BEOSXWIEPVUVCZ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed as reduction in DNA supercoiling using relaxed pNO1 plasmid DNA as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 491.38, ALogP 4.48, HBA 5, HBD 1, PSA 50.28, QED 0.49
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2cccc(CN3CCCCC3)c2)c1
InChIKey: MDCXAYZGVUQYOO-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110alpha/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 520.66, ALogP 4.74, HBA 7, HBD 1, PSA 93.65, QED 0.46
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCOCC4)c3)ncc2C)s1
InChIKey: ZIUVOODMQVKJEA-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human full length CDK2/Cyclin A using histone H1 as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: Ki = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 396.52, ALogP 3.84, HBA 8, HBD 2, PSA 75.2, QED 0.68
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3ccc(C(N)=O)cc3s2)c(Cl)c1Cl
InChIKey: UMVFQZONUAUFGC-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed reduction in relaxation of supercoiled pNO1 DNA measured after 30 mins by fluorescence assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 369.23, ALogP 3.59, HBA 4, HBD 3, PSA 100.87, QED 0.66
Compound (SMILES): COc1ccc2ncc(F)c(C(O)C[C@H]3OC[C@H](NCc4ccc(Cl)c(Cl)c4)CO3)c2c1
InChIKey: XMEXMBWRTDMDET-ARLJFZIGSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus topoisomerase IV decatenation activity using kDNA as substrate by ethidium bromide/bromophenol blue staining based agarose gel electrophoresis analysis
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 481.35, ALogP 4.64, HBA 6, HBD 2, PSA 72.84, QED 0.51
Compound (SMILES): CC(C)(Oc1cccc(N2CCCC(C(=O)N(Cc3ccc(-c4ccsc4)cc3)C3CC3)C2)c1)C(=O)O
InChIKey: DVDHVJSLAFMJMF-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of full length C-terminal 6-His-tagged 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 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 518.68, ALogP 6.06, HBA 5, HBD 1, PSA 70.08, QED 0.37
Compound (SMILES): NS(=O)(=O)c1cncc(-c2ccc3ncc4nnc(C5CCOCC5)n4c3c2)c1
InChIKey: HYSFHTXNKQSESE-UHFFFAOYSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13535
Assay: Displacement of 5-TAMRA-labelled Tracer A from human GST-fused/FLAG-tagged full length ATR/human N-terminal FLAG-tagged full length ATRIP expressed in HEK293-6E cells preincubated for 15 mins followed by tracer A addition and measured after 30 mins by TR-FRET based competition binding assay
Measurement: IC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 410.46, ALogP 1.88, HBA 8, HBD 1, PSA 125.36, QED 0.55
Compound (SMILES): O=[N+]([O-])c1ccc2nccc(NCCc3ccccc3)c2c1
InChIKey: GUHDQOLMPGEKMF-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of kinase tracer 236 binding to His tagged recombinant human CDK8/cyclin C incubated for 60 min FRET based LanthaScreen Eu-Kinase binding assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 293.33, ALogP 3.8, HBA 4, HBD 1, PSA 68.06, QED 0.57
Compound (SMILES): CCN(Cc1ccc(-c2cn[nH]c2)cc1)C(=O)[C@@H]1CCCN(c2cccc(OC(C)(C)C(=O)N3CCNCC3)c2)C1.Cl
InChIKey: VDOZSBIDVZNELF-UFTMZEDQSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal 6-His-tagged 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 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 558.73, ALogP 3.93, HBA 6, HBD 2, PSA 93.8, QED 0.41
Compound (SMILES): COC(=O)C(C)(C)Oc1cccc(N2CCCC(C(=O)N(Cc3ccc(-c4cccs4)cc3)C3CC3)C2)c1
InChIKey: LYQKDSUXFTUIFE-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of full length C-terminal 6-His-tagged 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 > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 532.71, ALogP 6.15, HBA 6, HBD 0, PSA 59.08, QED 0.31
Compound (SMILES): CC(C)(Oc1cccc(N2CCCC(C(=O)N(Cc3ccc(-c4cccs4)cc3)C3CC3)C2)c1)C(=O)NS(=O)(=O)c1ccc(C#N)cc1
InChIKey: RMPVISSINVHDKH-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of full length C-terminal 6-His-tagged 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 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 682.87, ALogP 6.36, HBA 8, HBD 1, PSA 119.81, QED 0.2
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)ncc2C#N)s1
InChIKey: XHAWHVHQZTVHLI-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human full length CDK2/Cyclin A using histone H1 as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 492.61, ALogP 3.24, HBA 11, HBD 2, PSA 111.46, QED 0.53
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCN(C(C)=O)CC4)c3)ncc2Br)s1
InChIKey: JJUAVZQHRBSKOY-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human full length CDK2/Cyclin A using histone H1 as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 502.44, ALogP 4.12, HBA 8, HBD 2, PSA 86.28, QED 0.54
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3ccc(C#N)cc3s2)c(Cl)c1Cl
InChIKey: OQEFDOYMOOWZFF-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed reduction in relaxation of supercoiled pNO1 DNA measured after 30 mins by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 351.22, ALogP 4.36, HBA 4, HBD 2, PSA 81.57, QED 0.72
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cc(C)cc(N4CCOCC4)c3)ncc2C#N)s1
InChIKey: ZIPADUJETRCYRU-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human full length CDK2/Cyclin A using histone H1 as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 421.53, ALogP 3.71, HBA 9, HBD 2, PSA 98.99, QED 0.64
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3cccc(Cl)c3)n2)C[C@@H]1O
InChIKey: SDTFURRUMBVNTO-OGWOLHLISA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TBC4
Assay: Inhibition of recombinant NAE (unknown origin) in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 506.97, ALogP 1.38, HBA 10, HBD 3, PSA 162.32, QED 0.36
Compound (SMILES): FC(F)c1ccc(-c2ccc3ncc4nnc(C5CCOCC5)n4c3c2)cc1
InChIKey: DGHZTCYQJGDRNF-UHFFFAOYSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13535
Assay: Displacement of 5-TAMRA-labelled Tracer A from human GST-fused/FLAG-tagged full length ATR/human N-terminal FLAG-tagged full length ATRIP expressed in HEK293-6E cells preincubated for 15 mins followed by tracer A addition and measured after 30 mins by TR-FRET based competition binding assay
Measurement: IC50 = 6750 nM (pChEMBL 5.170000076293945)
Descriptors: MW 380.4, ALogP 4.78, HBA 5, HBD 0, PSA 52.31, QED 0.51
Compound (SMILES): Cn1ncc2cc(-c3cnc4[nH]ccc4c3N3CC4(CCNC4=O)C3)ccc21
InChIKey: VLSLOTAPKCWCAD-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of tracer 236 binding to recombinant human GST/His-tagged CDK11 (1 to 502 residues)/Cyclin C( 1 to 283 residues) expressed in insect cells by Lanthascreen assay
Measurement: IC50 = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 372.43, ALogP 2.44, HBA 5, HBD 2, PSA 78.84, QED 0.57
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(C(O)c3cccc(Cl)n3)c(Cl)s2)C[C@@H]1O
InChIKey: XRTNAEKEDZVZHF-BOIOOMNPSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TBC4
Assay: Inhibition of recombinant NAE (unknown origin) in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 574.47, ALogP 2.32, HBA 11, HBD 4, PSA 177.62, QED 0.22
Compound (SMILES): Cl.Cn1cc(-c2ccc(CN(C(=O)[C@@H]3CCCN(c4cccc(OC(C)(C)C(=O)N5CCNCC5)c4)C3)C3CC3)cc2)cn1
InChIKey: PZQFZPICVVMZJX-HZPIKELBSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal 6-His-tagged 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 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 584.77, ALogP 4.08, HBA 7, HBD 1, PSA 82.94, QED 0.41
Compound (SMILES): COc1ccc2nccc(CCN3CCC(NCc4ccc(Cl)c(F)c4)CC3)c2n1
InChIKey: SWRWDZXTXMXZOR-UHFFFAOYSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus topoisomerase 4 assessed as reduction in decatenation using supercoiled pNO1 plasmid DNA as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 1023 nM (pChEMBL 5.989999771118164)
Descriptors: MW 428.94, ALogP 4.23, HBA 5, HBD 1, PSA 50.28, QED 0.61
Compound (SMILES): CC(C)(C)Nc1c(-c2cccc(-c3nc4cc(-c5noc(C(F)(F)F)n5)ccc4[nH]3)c2)nc2ccccn12
InChIKey: JAJHZQMZEXOYNC-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 full length HDAC3 (1 to 428 residues)/N-terminal GST-tagged human recombinant NCOR2 (395 to 489 residues) expressed in baculovirus-infected Sf9 cells assessed as reduction in 7-amino-4-methylcoumarin release using fluorogenic HDAC substrate 3 measured every 5 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.52, ALogP 6.82, HBA 7, HBD 2, PSA 96.93, QED 0.27
Compound (SMILES): CN1CCN(c2cccc(Nc3nccc(-c4c[nH]c5ncccc45)n3)c2)CC1
InChIKey: IGIRIPQQEQZJIY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/cyclin B (unknown origin) using histone 1 protein substrate incubated for 120 mins measured after 40 mins incubation under dark by ADP-glo based luminescence assay
Measurement: Ki = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 385.48, ALogP 3.52, HBA 6, HBD 2, PSA 72.97, QED 0.56
Compound (SMILES): NC(c1cccc(Cl)c1)c1csc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)c1
InChIKey: XYUKAKFBAWCQRY-MIYFUGHMSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TBC4
Assay: Inhibition of recombinant NAE (unknown origin) in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 538.05, ALogP 2.24, HBA 10, HBD 4, PSA 170.52, QED 0.3
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(O[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: DMUSMYYDKCXFKR-GOCITDOZSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin)
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 545.09, ALogP 6.14, HBA 6, HBD 3, PSA 95.17, QED 0.22
Compound (SMILES): Cl.Nc1c2c(nc3cccc(Cl)c13)CCCC2
InChIKey: YTBDDSDAOSLSRX-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of human GluN1a/GluN2A receptor expressed in HEK293 cells assessed as inhibition of glycine/glutamate-induced current measured at -60 mV holding potential by whole-cell patch clamp method
Measurement: IC50 = 19610 nM (pChEMBL 4.710000038146973)
Descriptors: MW 232.71, ALogP 3.35, HBA 2, HBD 1, PSA 38.91, QED 0.76
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3ccc(Cl)o3)n2)C[C@@H]1O
InChIKey: CEHPNXFEKRRQBD-HSMVNMDESA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: Inhibition of SAE in human HCT116 cells assessed as reduction in redistribution of SUMO2/3 proteins from nucleus to cytosol incubated for 4 hrs by immunofluorescence assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 496.93, ALogP 0.97, HBA 11, HBD 3, PSA 175.46, QED 0.36
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(C3OCCc4c(Cl)cccc43)cs2)C[C@@H]1O
InChIKey: DQGFFQCTFTZJDD-YLFJVQAPSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: Inhibition of SAE in human HCT116 cells assessed as reduction in redistribution of SUMO2/3 proteins from nucleus to cytosol incubated for 4 hrs by immunofluorescence assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 565.07, ALogP 2.86, HBA 10, HBD 3, PSA 153.73, QED 0.35
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(Br)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: LTHGSGNCNMDKSD-MOVYNIQHSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin)
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 602.54, ALogP 5.16, HBA 6, HBD 3, PSA 106.25, QED 0.24
Compound (SMILES): C/C=C/C(=O)Nc1ccc(O[C@@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: UCRLRCYXXQTIRC-ZOOAPQFYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin)
Measurement: IC50 = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 502.02, ALogP 6.6, HBA 5, HBD 3, PSA 91.93, QED 0.25
Compound (SMILES): COc1cc2nc(-c3ccc(C)o3)cc(NC3CCN(c4ncc(C(=O)NO)cn4)CC3)c2cc1OC
InChIKey: SBNOWXXHMKPULR-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length human C-terminal His-tagged HDAC3/human N-terminal GST-agged NCOR2 using fluorogenic acetylated peptide as substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 504.55, ALogP 3.81, HBA 10, HBD 3, PSA 134.87, QED 0.25
Compound (SMILES): COc1cc2nc(-c3ccc(C)o3)cc(NCC3CCC(C(=O)NO)CC3)c2cc1OC
InChIKey: OZWCKQYBEFXDQE-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length human C-terminal His-tagged HDAC3/human N-terminal GST-agged NCOR2 using fluorogenic acetylated peptide as substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 439.51, ALogP 4.54, HBA 7, HBD 3, PSA 105.85, QED 0.37
Compound (SMILES): COc1ccc2ccc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4cc5c(nn4)OCCS5)CO3)c2n1
InChIKey: IYDSEXALBFJDID-WIRVKHDMSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA Gyrase D83N mutant assessed as reduction in supercoiling pBR322 DNA by measuring relaxation by bromophenol blue staining based TAE gel method
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 488.54, ALogP 2.09, HBA 10, HBD 2, PSA 107.85, QED 0.51
Compound (SMILES): Cc1sc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)cc1[C@@H]1NCCc2ccc(Cl)cc21
InChIKey: LXRZVMYMQHNYJB-UNXOBOICSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: Inhibition of SAE in human HCT116 cells assessed as reduction in redistribution of SUMO2/3 proteins from nucleus to cytosol incubated for 4 hrs by immunofluorescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 578.12, ALogP 2.74, HBA 10, HBD 4, PSA 156.53, QED 0.3
Compound (SMILES): COc1ccc2nccc(CCN3CCC(NCc4ccc(Br)c(F)c4F)CC3)c2n1
InChIKey: BEOSXWIEPVUVCZ-UHFFFAOYSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus topoisomerase 4 assessed as reduction in decatenation using supercoiled pNO1 plasmid DNA as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 1238 nM (pChEMBL 5.909999847412109)
Descriptors: MW 491.38, ALogP 4.48, HBA 5, HBD 1, PSA 50.28, QED 0.49
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2cccc(CN3CCCCC3)c2)c1
InChIKey: MDCXAYZGVUQYOO-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110beta/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 520.66, ALogP 4.74, HBA 7, HBD 1, PSA 93.65, QED 0.46
Compound (SMILES): O=C(CCCCCCCCCCCCCCC(=O)NCCCCCCCCCCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43)NCCCCCCCCCCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIKey: SNCRHEFSSRKCHT-VQVSISRWSA-N
Target: Glycine receptor (alpha-1/beta) (PROTEIN COMPLEX), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at human glycine receptor subunit alpha-1beta expressed in human tsA201 cells assessed as reduction in glycine-induced response incubated for 30 mins by fluorescence-based FLIPR membrane potential blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1315.84
Compound (SMILES): COc1cc2nc(-c3ccc(C)o3)cc(NCc3ccc(C(=O)NO)cc3)c2cc1OC
InChIKey: SIEVVDPSPBNVMH-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length human C-terminal His-tagged HDAC3/human N-terminal GST-agged NCOR2 using fluorogenic acetylated peptide as substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 433.46, ALogP 4.55, HBA 7, HBD 3, PSA 105.85, QED 0.29
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3cccc(Cl)c3)n2)C[C@@H]1O
InChIKey: SDTFURRUMBVNTO-OGWOLHLISA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: Inhibition of SAE in human HCT116 cells assessed as reduction in redistribution of SUMO2/3 proteins from nucleus to cytosol incubated for 4 hrs by immunofluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 506.97, ALogP 1.38, HBA 10, HBD 3, PSA 162.32, QED 0.36
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(C(O)c3cccc(Cl)n3)c(Cl)s2)C[C@@H]1O
InChIKey: XRTNAEKEDZVZHF-BOIOOMNPSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: Inhibition of SAE in human HCT116 cells assessed as reduction in redistribution of SUMO2/3 proteins from nucleus to cytosol incubated for 4 hrs by immunofluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 574.47, ALogP 2.32, HBA 11, HBD 4, PSA 177.62, QED 0.22
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3nccc(-c4c[nH]c5ncccc45)n3)cc2)CC1
InChIKey: WYGCUPDNENIRQH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/cyclin B (unknown origin) using histone 1 protein substrate incubated for 120 mins measured after 40 mins incubation under dark by ADP-glo based luminescence assay
Measurement: Ki = 96.1 nM (pChEMBL 7.019999980926514)
Descriptors: MW 413.49, ALogP 3.43, HBA 6, HBD 2, PSA 90.04, QED 0.53
Compound (SMILES): CC[C@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)NCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)C(C)C)C(C)C)C(C)C)[C@@H](C)O
InChIKey: JRGZIYPVWSUVFW-UTHXDEJFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase (unknown origin) expressed in HEK293 cells assessed as reduction of A-beta40 levels using C100-FLAG as substrate incubated for 2 hrs by sandwich ELISA
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 1803.35
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CCO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: ASNYTHIFAFBQFH-ROBVYAHVSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15825
Assay: Inhibition of human alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 1665.93
Compound (SMILES): COc1nc(C2=NOC(C)C(c3ccc(Cl)c(Cl)c3)N2)ccc1-n1cnc(C)c1
InChIKey: GWZCSLCHBQGASH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human H4 cells expressing human wild type APP751 assessed as reduction in amyloid beta42 level incubated overnight by ELISA
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 432.31, ALogP 4.3, HBA 7, HBD 1, PSA 73.56, QED 0.67
Compound (SMILES): COc1nc(C2=NOCC(c3cccc(C4CC4)c3)N2)ccc1-n1cnc(C)c1
InChIKey: RTEGCCBVRYFTAS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human H4 cells expressing human wild type APP751 assessed as reduction in amyloid beta42 level incubated overnight by ELISA
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 389.46, ALogP 3.48, HBA 7, HBD 1, PSA 73.56, QED 0.72
Compound (SMILES): CC[C@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)NCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)C(C)C)C(C)C)C(C)C)[C@@H](C)O
InChIKey: LXSSZLZYQWQDEU-FFAVKRHZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase (unknown origin) expressed in HEK293 cells assessed as reduction of A-beta40 levels using C100-FLAG as substrate incubated for 2 hrs by sandwich ELISA
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 1747.24
Compound (SMILES): COc1nc(C2=NOCC(c3ccc(Cl)c(C(F)(F)F)c3)N2)ccc1-n1cnc(C)c1
InChIKey: PDJGDPGGZKYDTO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human H4 cells expressing human wild type APP751 assessed as reduction in amyloid beta42 level incubated overnight by ELISA
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 451.84, ALogP 4.28, HBA 7, HBD 1, PSA 73.56, QED 0.64
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CCO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: ASNYTHIFAFBQFH-ROBVYAHVSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P43143
Assay: Inhibition of rat alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 1665.93
Compound (SMILES): CC[C@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)NCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)C(C)C)C(C)C)C(C)C)[C@@H](C)O
InChIKey: JRGZIYPVWSUVFW-UTHXDEJFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase (unknown origin) expressed in HEK293 cells assessed as reduction of A-beta40 levels using C100-FLAG as substrate incubated for 2 hrs by sandwich ELISA
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 1803.35
Compound (SMILES): COc1nc(C2=NOC(C)C(c3ccc(Cl)c(Cl)c3)N2)ccc1-n1cnc(C)c1
InChIKey: GWZCSLCHBQGASH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human H4 cells expressing human wild type APP751 assessed as reduction in amyloid beta42 level incubated overnight by ELISA
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 432.31, ALogP 4.3, HBA 7, HBD 1, PSA 73.56, QED 0.67
Compound (SMILES): COc1nc(C2=NOCC(c3cccc(C4CC4)c3)N2)ccc1-n1cnc(C)c1
InChIKey: RTEGCCBVRYFTAS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human H4 cells expressing human wild type APP751 assessed as reduction in amyloid beta42 level incubated overnight by ELISA
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 389.46, ALogP 3.48, HBA 7, HBD 1, PSA 73.56, QED 0.72
Compound (SMILES): CC[C@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)NCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)C(C)C)C(C)C)C(C)C)[C@@H](C)O
InChIKey: LXSSZLZYQWQDEU-FFAVKRHZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase (unknown origin) expressed in HEK293 cells assessed as reduction of A-beta40 levels using C100-FLAG as substrate incubated for 2 hrs by sandwich ELISA
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 1747.24
Compound (SMILES): COc1nc(C2=NOCC(c3ccc(Cl)c(C(F)(F)F)c3)N2)ccc1-n1cnc(C)c1
InChIKey: PDJGDPGGZKYDTO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human H4 cells expressing human wild type APP751 assessed as reduction in amyloid beta42 level incubated overnight by ELISA
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 451.84, ALogP 4.28, HBA 7, HBD 1, PSA 73.56, QED 0.64
Compound (SMILES): CC[C@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)NCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)C(C)C)C(C)C)C(C)C)[C@@H](C)O
InChIKey: JRGZIYPVWSUVFW-UTHXDEJFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase (unknown origin) expressed in HEK293 cells assessed as reduction of A-beta40 levels using C100-FLAG as substrate incubated for 2 hrs by sandwich ELISA
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 1803.35