lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)/C=C/c1ccncc1-c1ccc2c(cnn2C)c1
InChIKey: DUHRDLUODNGVQE-GQCTYLIASA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8/Cyclin C (unknown origin) measured after 1 hr by plate reader assay
Measurement: IC50 = 86.7 nM (pChEMBL 7.059999942779541)
Descriptors: MW 292.34, ALogP 2.39, HBA 4, HBD 1, PSA 59.81, QED 0.75
Compound (SMILES): Cc1n[nH]c2ccc3nc(-c4c[nH]nc4C(F)(F)F)c4c(c3c12)CCC(C#N)C4
InChIKey: BALQGRUVODPMAP-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A1 (unknown origin) at 1 uM using histone H1 as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 396.38, ALogP 4.46, HBA 4, HBD 2, PSA 94.04, QED 0.5
Compound (SMILES): O=C(O)[C@@H]1CCCN1Cc1cnc(C(=O)N2CCc3c(-c4ccc5ocnc5c4)cccc32)s1
InChIKey: WFEINXVXGSOGOP-NRFANRHFSA-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 = 182.2 nM (pChEMBL 6.739999771118164)
Descriptors: MW 474.54, ALogP 4.2, HBA 7, HBD 1, PSA 99.77, QED 0.46
Compound (SMILES): Cc1c(-c2ccc3c(c2)OCCO3)cccc1N1CCN(c2cccc(CNCCO)c2)C1=O
InChIKey: HZNGQFXSSHVJIP-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of Tag2-PD1/Tag1-PD-L1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2 hrs in dark by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 459.55, ALogP 3.96, HBA 5, HBD 2, PSA 74.27, QED 0.52
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3ccccc3)c2)C[C@@H]1O
InChIKey: NLYVIEPYNMFUDJ-GGPKGHCWSA-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 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 471.54, ALogP 1.33, HBA 9, HBD 3, PSA 149.43, QED 0.4
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](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2cnc[nH]2)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](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: GUBZKNSUJVFLNU-SKAFCOJJSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
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 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 1772.1
Compound (SMILES): COc1cc(-c2cn([C@H]3C[C@@H](N4CCN(C(C)=O)CC4)C3)c3ncnc(N)c23)ccc1Cl
InChIKey: UNYPIMGHSNYOJD-CALCHBBNSA-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 454.96, ALogP 3.21, HBA 7, HBD 1, PSA 89.51, QED 0.65
Compound (SMILES): N#Cc1n[nH]c2ccc3nc(-c4c[nH]nc4C(F)(F)F)c4c(c3c12)CCCC4
InChIKey: LLRCONPADPLLDY-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A1 (unknown origin) at 1 uM using histone H1 as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 382.35, ALogP 4.27, HBA 4, HBD 2, PSA 94.04, QED 0.51
Compound (SMILES): CCC(=O)N1CC[C@H](Nc2ncnc3[nH]c(-c4cnn(CC)c4C)nc23)C1
InChIKey: PMZWEZMMEBJPOE-LBPRGKRZSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 368.45, ALogP 1.97, HBA 7, HBD 2, PSA 104.62, QED 0.71
Compound (SMILES): CCCCc1c2cc(-c3ccnc(Nc4ccc5c(N6CCOCC6)c(C(C)=O)c(=O)oc5c4)n3)ccc2nn1C
InChIKey: JMJVJBLTWBOIBV-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human CDK9/cyclin-T1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 2 hrs by [gamma-33P]-ATP assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 552.64, ALogP 5.26, HBA 10, HBD 1, PSA 115.38, QED 0.2
Compound (SMILES): CC(N)(c1cccc(Cl)c1)c1csc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)c1
InChIKey: BYYBSAXSQZOPPS-OZIPQWNZSA-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 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 552.08, ALogP 2.42, HBA 10, HBD 4, PSA 170.52, QED 0.29
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCN5CCC4CC5)c3)ncc2C)s1
InChIKey: RSTOVEUALSXORR-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 = 10 nM (pChEMBL 8)
Descriptors: MW 435.6, ALogP 4.29, HBA 8, HBD 2, PSA 69.21, QED 0.62
Compound (SMILES): O=C(O)[C@H](CO)NCc1ccc2c(Nc3cccc(-c4ccc5c(c4)OCO5)c3Cl)nsc2c1
InChIKey: MJDGEFYPQAKMQB-SFHVURJKSA-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 = 34.7 nM (pChEMBL 7.460000038146973)
Descriptors: MW 497.96, ALogP 4.62, HBA 8, HBD 4, PSA 112.94, QED 0.28
Compound (SMILES): Cc1sc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)cc1Cc1cccc(Cl)c1
InChIKey: MTKDHLHKUOHZHT-POAQFYNOSA-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 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 537.06, ALogP 3.09, HBA 9, HBD 3, PSA 144.5, QED 0.35
Compound (SMILES): C/C=C/C(=O)Nc1ccc(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1C
InChIKey: CPLMQGZTVCTOBK-SXQCNTSWSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A (unknown origin)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 501.03, ALogP 6.18, HBA 5, HBD 3, PSA 85.94, QED 0.28
Compound (SMILES): CN1CCC(N(CC(=O)O)c2ccc3cnc(Nc4cccc(S(N)(=O)=O)c4)cc3n2)CC1
InChIKey: HGKZOELAYABZRE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of full length human CDK5 (1 to 292 residues)/p25 expressed in baculovirus expression system using FL peptide 29 as a substrate preincubated for 30 mins followed by substrate addition incubated for 60 mins in the presence of ATP by mobility shift assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 470.56, ALogP 2.01, HBA 8, HBD 3, PSA 141.75, QED 0.47
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3cccc(C(F)(F)F)c3)n2)C[C@@H]1O
InChIKey: SRGSXTJJXYVFHF-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 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 540.52, ALogP 1.74, HBA 10, HBD 3, PSA 162.32, QED 0.34
Compound (SMILES): c1cc(N2CCCCC2)nc(Nc2ccc(Oc3ncnc4sccc34)cc2)n1
InChIKey: ROZMRQIGLFGPCJ-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 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 404.5, ALogP 5.01, HBA 8, HBD 1, PSA 76.06, QED 0.5
Compound (SMILES): OCc1ccc(-c2cccc(-c3ccc4c(c3)OCCO4)c2Cl)cc1
InChIKey: DTPFJXRFRRBUES-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD1/PDL1 protein-protein interaction assessed as undissociated complex after 2 hrs by HTRF assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 352.82, ALogP 4.94, HBA 3, HBD 1, PSA 38.69, QED 0.73
Compound (SMILES): COc1ccc([C@H](CO)Nc2cncc(-c3ccc4[nH]nc(C)c4c3)n2)cc1
InChIKey: OOGHNHLXRYNFCN-FQEVSTJZSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) incubated for 2 hrs in presence of ATP by FRET based LANCE assay
Measurement: IC50 = 773.85 nM (pChEMBL 6.110000133514404)
Descriptors: MW 375.43, ALogP 3.48, HBA 6, HBD 3, PSA 95.95, QED 0.48
Compound (SMILES): COc1ccc2ncc(=O)n(CC(O)[C@H]3OC[C@H](NCc4cc5c(cn4)OCCO5)CO3)c2n1
InChIKey: ACCKRUPDYNOTMI-AGQDLKTBSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus Gyrase supercoiling activity assessed as reduction in supercoiling pBR322 DNA by measuring relaxation by bromophenol blue staining based TAE gel method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 471.47, ALogP -0.14, HBA 12, HBD 2, PSA 139.08, QED 0.48
Compound (SMILES): CC#CCOc1ccc(C[C@H](NC(=O)CCCCC)C(=O)O)cc1
InChIKey: QYEQTSZQCUMIJO-KRWDZBQOSA-N
Target: Integrin subunit alpha 2b/beta-3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: D3ZAC0
Assay: Inhibition of fibrinogen binding to rat platelet integrin alpha2b beta3 by ELISA based solid phase binding assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 331.41, ALogP 2.78, HBA 3, HBD 2, PSA 75.63, QED 0.51
Compound (SMILES): O=C(O)/C=C/c1ccncc1-c1ccc2cc[nH]c2c1
InChIKey: HCFPJWWQXYFZLK-ONEGZZNKSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8/Cyclin C (unknown origin) measured after 1 hr by plate reader assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 264.28, ALogP 3.33, HBA 2, HBD 2, PSA 65.98, QED 0.71
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(C3OCCc4ccc(Cl)cc43)cs2)C[C@@H]1O
InChIKey: IMAHPWNULQNTBO-ANXSEOOKSA-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 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 565.07, ALogP 2.86, HBA 10, HBD 3, PSA 153.73, QED 0.35
Compound (SMILES): CC(=O)NC1CCc2c(c(-c3c[nH]nc3C(F)(F)F)nc3ccc4[nH]ncc4c23)C1
InChIKey: ODJCILBZFRVELA-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A1 (unknown origin) at 1 uM using histone H1 as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 414.39, ALogP 3.51, HBA 4, HBD 3, PSA 99.35, QED 0.47
Compound (SMILES): CC(C)c1ccc(COC(=O)N2CCC[C@@H](c3cccc(OC(C)(C)C(=O)O)c3)C2)cc1
InChIKey: CSLFIHDRJSTULR-JOCHJYFZSA-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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 439.55, ALogP 5.57, HBA 4, HBD 1, PSA 76.07, QED 0.61
Compound (SMILES): O=C(c1ncc(CNCCO)s1)N1CCc2c(-c3ccc4scnc4c3)cccc21
InChIKey: IEXPPVZEWKILOD-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 = 467.3 nM (pChEMBL 6.329999923706055)
Descriptors: MW 436.56, ALogP 3.7, HBA 7, HBD 2, PSA 78.35, QED 0.45
Compound (SMILES): CN1CCc2ccc(Cl)cc2C1c1csc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)c1
InChIKey: WMYZRWPUITZCPU-DUEQQGQNSA-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 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 578.12, ALogP 2.77, HBA 10, HBD 3, PSA 147.74, QED 0.34
Compound (SMILES): O=C(c1ccc(CNCCO)cc1)N1CCc2c(-c3cccc4c3CCN4C(=O)c3ccc(CNCCO)cc3)cccc21
InChIKey: OPMUKBFYVMWPEO-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of Tag2-PD1/Tag1-PD-L1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2 hrs in dark by HTRF assay
Measurement: IC50 = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 590.72, ALogP 3.92, HBA 6, HBD 4, PSA 105.14, QED 0.2
Compound (SMILES): COc1ccc2nccc(CCN3CCC(NCc4ccc(Cl)cc4)CC3)c2n1
InChIKey: MLGPJPYFHAIWJL-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in DNA supercoiling using relaxed pNO1 plasmid DNA as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 410.95, ALogP 4.09, HBA 5, HBD 1, PSA 50.28, QED 0.64
Compound (SMILES): Cc1c(-c2ccc(COc3cc(OCc4cccc(C#N)c4)c(CN4C[C@H](O)C[C@@H]4C(=O)O)cc3Cl)cc2)cccc1-c1ccc2c(c1)OCCO2
InChIKey: QHUVAWYXHOMQHJ-PZSMLTKBSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD1/PDL1 protein-protein interaction assessed as undissociated complex after 2 hrs by HTRF assay
Measurement: IC50 = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 717.22, ALogP 7.8, HBA 8, HBD 2, PSA 121.48, QED 0.14
Compound (SMILES): CC(=O)NCCNCc1cc(Cl)c(OCc2cccc(-c3cccc4c3CCN4CCCN3CCC(O)CC3)c2C)cc1OCc1cccc(C#N)c1
InChIKey: WNCRRPQKJRNWGY-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD1 (unknown origin)/PDL1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 736.36, ALogP 6.78, HBA 8, HBD 3, PSA 110.09, QED 0.11
Compound (SMILES): CC(C)(C)OC(=O)C(C)(C)Oc1cccc(N2CCCC(C(=O)N(Cc3ccc(-c4cccs4)cc3)C3CC3)C2)c1
InChIKey: ABDQLSSEUUOPSE-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 574.79, ALogP 7.32, HBA 6, HBD 0, PSA 59.08, QED 0.25
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: GVUHDEMSKMOPHW-WKOQKXSESA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A (unknown origin)
Measurement: IC50 = 49.3 nM (pChEMBL 7.309999942779541)
Descriptors: MW 544.06, ALogP 4.66, HBA 6, HBD 3, PSA 106.25, QED 0.28
Compound (SMILES): COc1ccc(S(=O)(=O)NC(=O)C(C)(C)Oc2cccc(N3CCCC(C(=O)N(Cc4ccc(-c5cccs5)cc4)C4CC4)C3)c2)cc1
InChIKey: XJFRRLGBXWJOBG-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 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 687.88, ALogP 6.49, HBA 8, HBD 1, PSA 105.25, QED 0.18
Compound (SMILES): Cn1cc(-c2ccc(CN(C(=O)C3CCCN(c4cccc(OC(C)(C)C(=O)O)c4)C3)C3CC3)cc2)cn1
InChIKey: WUXBVIZRTRWYPZ-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 516.64, ALogP 4.74, HBA 6, HBD 1, PSA 87.9, QED 0.44
Compound (SMILES): CO[C@H]1CC[C@H](c2nnc3cnc4ccc(-c5cncc(C(F)F)c5)cc4n32)CC1
InChIKey: JPOWZUHXAXNZNE-WJYNOGRTSA-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 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 409.44, ALogP 4.95, HBA 6, HBD 0, PSA 65.2, QED 0.48
Compound (SMILES): CC(C)(Oc1cccc(N2CCCC(C(=O)N(Cc3ccc(-c4ccco4)cc3)C3CC3)C2)c1)C(=O)O
InChIKey: RHMWPBQXMGTTNW-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 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 502.61, ALogP 5.6, HBA 5, HBD 1, PSA 83.22, QED 0.41
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(C(O)c3cccc(Cl)c3)cs2)C[C@@H]1O
InChIKey: PLMYHNPIXAICML-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 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 539.04, ALogP 2.28, HBA 10, HBD 4, PSA 164.73, QED 0.3
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](C(=O)N(Cc3ccc(-c4ccsc4)cc3)C3CC3)C2)c1)C(=O)N1CCNCC1.Cl
InChIKey: RPVKNBRFRTVRGO-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 586.8, ALogP 5.41, HBA 6, HBD 1, PSA 65.12, QED 0.36
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3ccccc3)n2)[C@@H](F)[C@@H]1O
InChIKey: SPZOHGTXTGPSCS-UTRMSSBJSA-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 = 688 nM (pChEMBL 6.159999847412109)
Descriptors: MW 490.52, ALogP 0.67, HBA 10, HBD 3, PSA 162.32, QED 0.37
Compound (SMILES): CN(C)c1nccn2c(-c3cccnc3)c(-c3ccc(F)cc3)nc12
InChIKey: WDJAGABOAFSGMP-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/ cyclinA using histone H1 as substrate in presence of ATP measured after 30 mins by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.37, ALogP 3.66, HBA 5, HBD 0, PSA 46.32, QED 0.57
Compound (SMILES): OCc1cccc(-c2ccc3ncc4nnc(C5CCOCC5)n4c3c2)c1
InChIKey: ALVMITILHVYXEU-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 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 360.42, ALogP 3.33, HBA 6, HBD 1, PSA 72.54, QED 0.61
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3ccccc3)c2)C[C@@H]1O
InChIKey: NLYVIEPYNMFUDJ-GGPKGHCWSA-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 471.54, ALogP 1.33, HBA 9, HBD 3, PSA 149.43, QED 0.4
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](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2cnc[nH]2)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](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: GUBZKNSUJVFLNU-SKAFCOJJSA-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 = 1.73 nM (pChEMBL 8.760000228881836)
Descriptors: MW 1772.1
Compound (SMILES): FC(F)c1cncc(-c2ccc3ncc4nnc(C5=CCCCCC5)n4c3c2)c1
InChIKey: GCHBEJBYMQHZEM-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 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 391.43, ALogP 5.62, HBA 5, HBD 0, PSA 55.97, QED 0.45
Compound (SMILES): CN(C)c1nccn2c(-c3ccnc(N)n3)c(-c3ccccc3)nc12
InChIKey: LELKNWROXAPJEO-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/ cyclinA using histone H1 as substrate in presence of [gamma-33P]ATP by radiometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.38, ALogP 2.5, HBA 7, HBD 1, PSA 85.23, QED 0.62
Compound (SMILES): CC(N)(c1cccc(Cl)c1)c1csc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)c1
InChIKey: BYYBSAXSQZOPPS-OZIPQWNZSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 552.08, ALogP 2.42, HBA 10, HBD 4, PSA 170.52, QED 0.29
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCN5CCC4CC5)c3)ncc2C)s1
InChIKey: RSTOVEUALSXORR-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 = 1248 nM (pChEMBL 5.900000095367432)
Descriptors: MW 435.6, ALogP 4.29, HBA 8, HBD 2, PSA 69.21, QED 0.62
Compound (SMILES): Cc1sc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)cc1Cc1cccc(Cl)c1
InChIKey: MTKDHLHKUOHZHT-POAQFYNOSA-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 537.06, ALogP 3.09, HBA 9, HBD 3, PSA 144.5, QED 0.35
Compound (SMILES): C/C=C/C(=O)Nc1ccc(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1C
InChIKey: CPLMQGZTVCTOBK-SXQCNTSWSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H (unknown origin)
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 501.03, ALogP 6.18, HBA 5, HBD 3, PSA 85.94, QED 0.28
Compound (SMILES): CCn1c(-c2cnc(C)nc2)nc2c(O[C@H]3CCN(C(=O)C4CCOC4)C3)ncnc21
InChIKey: ZJOFXUHWYKVIDA-WMCAAGNKSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 423.48, ALogP 1.63, HBA 9, HBD 0, PSA 108.15, QED 0.61
Compound (SMILES): CCC(=O)N1CC[C@H](Oc2ncnc3c2nc(-c2cnc(C)nc2)n3CC)C1
InChIKey: YNOLINLXOHNAOX-AWEZNQCLSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 381.44, ALogP 2, HBA 8, HBD 0, PSA 98.92, QED 0.67
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3cccc(C(F)(F)F)c3)n2)C[C@@H]1O
InChIKey: SRGSXTJJXYVFHF-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 = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 540.52, ALogP 1.74, HBA 10, HBD 3, PSA 162.32, QED 0.34
Compound (SMILES): COc1ccc2ncc(=O)n(CC(O)[C@H]3OC[C@H](NCc4cc5c(cn4)OCCO5)CO3)c2n1
InChIKey: ACCKRUPDYNOTMI-AGQDLKTBSA-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 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 471.47, ALogP -0.14, HBA 12, HBD 2, PSA 139.08, QED 0.48
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(C3OCCc4ccc(Cl)cc43)cs2)C[C@@H]1O
InChIKey: IMAHPWNULQNTBO-ANXSEOOKSA-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 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 565.07, ALogP 2.86, HBA 10, HBD 3, PSA 153.73, QED 0.35
Compound (SMILES): N#Cc1c(NC(=O)c2nc3c(s2)CNCC3)cccc1-c1ccc2c(c1)OCCO2
InChIKey: CJCNMXQYXKRQRK-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 418.48, ALogP 3.35, HBA 7, HBD 2, PSA 96.27, QED 0.68
Compound (SMILES): CC(C)c1ccc(COC(=O)N2CCC[C@@H](c3cccc(OC(C)(C)C(=O)O)c3)C2)cc1
InChIKey: CSLFIHDRJSTULR-JOCHJYFZSA-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 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 439.55, ALogP 5.57, HBA 4, HBD 1, PSA 76.07, QED 0.61
Compound (SMILES): CN1CCc2ccc(Cl)cc2C1c1csc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)c1
InChIKey: WMYZRWPUITZCPU-DUEQQGQNSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 578.12, ALogP 2.77, HBA 10, HBD 3, PSA 147.74, QED 0.34
Compound (SMILES): CN(C)c1nccn2c(-c3cnn(C)c3)c(-c3ccc(F)cc3)nc12
InChIKey: KASWNWVAOVGTLI-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/ cyclinA using histone H1 as substrate in presence of ATP measured after 30 mins by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.37, ALogP 3, HBA 6, HBD 0, PSA 51.25, QED 0.58
Compound (SMILES): COc1ccc2nccc(CCN3CCC(NCc4ccc(Cl)cc4)CC3)c2n1
InChIKey: MLGPJPYFHAIWJL-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 410.95, ALogP 4.09, HBA 5, HBD 1, PSA 50.28, QED 0.64
Compound (SMILES): CC(C)(C)OC(=O)C(C)(C)Oc1cccc(N2CCCC(C(=O)N(Cc3ccc(-c4cccs4)cc3)C3CC3)C2)c1
InChIKey: ABDQLSSEUUOPSE-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 574.79, ALogP 7.32, HBA 6, HBD 0, PSA 59.08, QED 0.25
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: GVUHDEMSKMOPHW-WKOQKXSESA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H (unknown origin)
Measurement: IC50 = 633 nM (pChEMBL 6.199999809265137)
Descriptors: MW 544.06, ALogP 4.66, HBA 6, HBD 3, PSA 106.25, QED 0.28
Compound (SMILES): COC(=O)NC12CCC(n3cc(-c4cc(N)c(Cl)cc4F)c4c(N)ncnc43)(CC1)CC2
InChIKey: FJTQBVRKZLEDPK-UHFFFAOYSA-N
Target: Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q16204
Assay: Inhibition of CCDC6-RET fusion protein (unknown origin) expressed in human LC-2-ad cells assessed as reduction in cell proliferation incubated for 6 days by d CellTiter Glo assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 458.93, ALogP 4.21, HBA 7, HBD 3, PSA 121.08, QED 0.51
Compound (SMILES): O=C(O)CCCO/N=C1C(=C2/C(=O)Nc3ccccc32)/Nc2ccccc2/1
InChIKey: FCWICHXUWNYHMX-LCLDVOFVSA-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 baculovirus infected Sf9 cells measured after 30 mins by fluorescence microplate reader assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 363.37, ALogP 3.06, HBA 5, HBD 3, PSA 100.02, QED 0.43
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIKey: FIDNROXWZXYOPU-LRMVCSOMSA-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 837.03, ALogP 5.42, HBA 8, HBD 2, PSA 123.76, QED 0.25
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(C(O)c3cccc(Cl)c3)cs2)C[C@@H]1O
InChIKey: PLMYHNPIXAICML-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 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 539.04, ALogP 2.28, HBA 10, HBD 4, PSA 164.73, QED 0.3
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3ccccc3)n2)[C@@H](F)[C@@H]1O
InChIKey: SPZOHGTXTGPSCS-UTRMSSBJSA-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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 490.52, ALogP 0.67, HBA 10, HBD 3, PSA 162.32, QED 0.37
Compound (SMILES): CN(C)c1nccn2c(-c3cccnc3)c(-c3ccc(F)cc3)nc12
InChIKey: WDJAGABOAFSGMP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/ p25 expressed in bacterial expression system using histone H1 as substrate in presence of ATP measured after 30 mins by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.37, ALogP 3.66, HBA 5, HBD 0, PSA 46.32, QED 0.57
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3ccccc3)c2)C[C@@H]1O
InChIKey: NLYVIEPYNMFUDJ-GGPKGHCWSA-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 471.54, ALogP 1.33, HBA 9, HBD 3, PSA 149.43, QED 0.4
Compound (SMILES): CN(C)c1nccn2c(-c3ccnc(N)n3)c(-c3ccccc3)nc12
InChIKey: LELKNWROXAPJEO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/ p25 expressed in bacterial expression system using histone H1 as substrate in presence of [gamma-33P]ATP by radiometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.38, ALogP 2.5, HBA 7, HBD 1, PSA 85.23, QED 0.62
Compound (SMILES): CC(N)(c1cccc(Cl)c1)c1csc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)c1
InChIKey: BYYBSAXSQZOPPS-OZIPQWNZSA-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 552.08, ALogP 2.42, HBA 10, HBD 4, PSA 170.52, QED 0.29
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCN5CCC4CC5)c3)ncc2C)s1
InChIKey: RSTOVEUALSXORR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of recombinant human full length CDK1/Cyclin B using histone H1 as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: Ki = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 435.6, ALogP 4.29, HBA 8, HBD 2, PSA 69.21, QED 0.62
Compound (SMILES): Cc1sc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)cc1Cc1cccc(Cl)c1
InChIKey: MTKDHLHKUOHZHT-POAQFYNOSA-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 537.06, ALogP 3.09, HBA 9, HBD 3, PSA 144.5, QED 0.35
Compound (SMILES): NC(=O)c1cccc2c(N[C@H](CN3CCC3)c3ccc(F)c(F)c3)ncnc12
InChIKey: FJZFOTKMZCYJDF-QGZVFWFLSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant full length GST-tagged human Aurora B (1 to 344 residues) co-expressed with N-terminal His-tagged human recombinant INCENP (803 to 918 residues) in baculovirus infected Sf21 cells incubated for 90 mins by mobility shift assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 383.4, ALogP 2.87, HBA 5, HBD 2, PSA 84.14, QED 0.68
Compound (SMILES): C/C=C/C(=O)Nc1ccc(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1C
InChIKey: CPLMQGZTVCTOBK-SXQCNTSWSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin)
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 501.03, ALogP 6.18, HBA 5, HBD 3, PSA 85.94, QED 0.28
Compound (SMILES): CC(C)(C)Nc1c(-c2cccc(-c3nc4cc(-c5noc(C(F)(F)F)n5)ccc4[nH]3)c2)nc2cnccn12
InChIKey: CBLVNPKXHYVYCY-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 518.5, ALogP 6.22, HBA 8, HBD 2, PSA 109.82, QED 0.29
Compound (SMILES): COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN([C@H]4CC[C@@H](C(=O)O)CC4)CC3)cc12
InChIKey: JQQQJMZBOAYKKR-IZAXUBKRSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: LANCE ULight TR-FRET Kinase Assay: CDK9 enzyme activities were measured using LANCE ULight TR-FRET kinase assay reagents (PerkinElmer, Waltham, Mass.). Compounds were directly added in 100% DMSO to white low volume assay plates (Perkin Elmer Proxiplate 6008289) using a Labcyte Echo acoustic dispenser. Assay reagents in serine/threonine kinase assay buffer containing 20 mM HEPES, 10 mM MgCl2, 100 mM Na3VO4, and 0.0075% Triton X-100. were added for final reaction mixture concentrations of 1000 μM ATP, 100 nM U-light MBP peptide (Perkin Elmer TRF0109M) and reaction initiated with 4 nM CDK9/Cyclin T1 (Carna Biosciences 04-110). The kinase reaction was carried out for 30 minutes before addition of stopping buffer to a final of 20 mM EDTA and 0.5 nM of LANCE Ultra Europium anti-phospho-MBP antibody (PerkinElmer TRF0201M) in LANCE detection buffer (PerkinElmer CR97-100). The reaction was equilibrated for 1 hour and the signal read in the Perkin Elmer Envision in TR-FRET mode (excitation at 320 nm and emission at 615/665 nm).
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 449.53, ALogP 5.11, HBA 4, HBD 2, PSA 78.45, QED 0.57
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3cccc(C(F)(F)F)c3)n2)C[C@@H]1O
InChIKey: SRGSXTJJXYVFHF-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 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 540.52, ALogP 1.74, HBA 10, HBD 3, PSA 162.32, QED 0.34
Compound (SMILES): O=C(CCCCCCCCCCCCCCCCCCCCC(=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: JLCIMFIWYBQZMH-GHGDASMBSA-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 1400
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(C3OCCc4ccc(Cl)cc43)cs2)C[C@@H]1O
InChIKey: IMAHPWNULQNTBO-ANXSEOOKSA-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 565.07, ALogP 2.86, HBA 10, HBD 3, PSA 153.73, QED 0.35
Compound (SMILES): Cl.Nc1c2c(nc3ccc(Cl)cc13)CCCCC2
InChIKey: SECDIGXGCMWRGA-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 = 20230 nM (pChEMBL 4.690000057220459)
Descriptors: MW 246.74, ALogP 3.74, HBA 2, HBD 1, PSA 38.91, QED 0.72
Compound (SMILES): CN1CCc2ccc(Cl)cc2C1c1csc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)c1
InChIKey: WMYZRWPUITZCPU-DUEQQGQNSA-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 = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 578.12, ALogP 2.77, HBA 10, HBD 3, PSA 147.74, QED 0.34
Compound (SMILES): CN(C)c1nccn2c(-c3cnn(C)c3)c(-c3ccc(F)cc3)nc12
InChIKey: KASWNWVAOVGTLI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/ p25 expressed in bacterial expression system using histone H1 as substrate in presence of ATP measured after 30 mins by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.37, ALogP 3, HBA 6, HBD 0, PSA 51.25, QED 0.58
Compound (SMILES): COc1ccc2nccc(CCN3CCC(NCc4ccc(Cl)cc4)CC3)c2n1
InChIKey: MLGPJPYFHAIWJL-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 = 16370 nM (pChEMBL 4.789999961853027)
Descriptors: MW 410.95, ALogP 4.09, HBA 5, HBD 1, PSA 50.28, QED 0.64
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: GVUHDEMSKMOPHW-WKOQKXSESA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin)
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 544.06, ALogP 4.66, HBA 6, HBD 3, PSA 106.25, QED 0.28
Compound (SMILES): Cc1ccc2nc3c(c(N)c2c1)CCCCC3.Cl
InChIKey: XSHHEOLSLPFFJF-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 = 27120 nM (pChEMBL 4.570000171661377)
Descriptors: MW 226.32, ALogP 3.39, HBA 2, HBD 1, PSA 38.91, QED 0.7
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3nccc(-c4c[nH]c5cccnc45)n3)cc2)CC1
InChIKey: PTEAZMJTOCQRPT-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 413.49, ALogP 3.43, HBA 6, HBD 2, PSA 90.04, QED 0.53
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(C(O)c3cccc(Cl)c3)cs2)C[C@@H]1O
InChIKey: PLMYHNPIXAICML-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 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 539.04, ALogP 2.28, HBA 10, HBD 4, PSA 164.73, QED 0.3
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1ccc(s1)-c1ncnc3c(C)c-2sc13
InChIKey: LPJAKJUVEMSSSX-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human PI3K p110alpha/p85alpha by HTRF assay
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 549.66, ALogP 4.84, HBA 9, HBD 2, PSA 123.17, QED 0.31
Compound (SMILES): CN(C)c1nccn2c(-c3cccnc3)c(-c3ccc(F)cc3)nc12
InChIKey: WDJAGABOAFSGMP-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant CDK9/CyclinT expressed in baculovirus infected Sf9 cells using YSPTSPSYSPTSPSYSPTSPSKKK as substrate in presence of ATP measured after 30 mins by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.37, ALogP 3.66, HBA 5, HBD 0, PSA 46.32, QED 0.57
Compound (SMILES): CN(C)c1nccn2c(-c3ccnc(N)n3)c(-c3ccccc3)nc12
InChIKey: LELKNWROXAPJEO-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant CDK9/CyclinT expressed in baculovirus infected Sf9 cells using YSPTSPSYSPTSPSYSPTSPSKKK as substrate in presence of [gamma-33P]ATP by radiometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.38, ALogP 2.5, HBA 7, HBD 1, PSA 85.23, QED 0.62
Compound (SMILES): CC(N)(c1cccc(Cl)c1)c1csc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)c1
InChIKey: BYYBSAXSQZOPPS-OZIPQWNZSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: Inhibition of SAE in human HCT116 cells assessed as redistribution of SUMO2/3 proteins from nucleus to cytosol preincubated for 2 hrs followed by compound washout and measured immediately by immunofluorescence assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 552.08, ALogP 2.42, HBA 10, HBD 4, PSA 170.52, QED 0.29