lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNCCO)cc2Cl)cccc1-c1cccc2c1CCN2CCCN1CCC(O)CC1
InChIKey: YLGRDOJRZBIPJN-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 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 696.29, ALogP 6.03, HBA 9, HBD 3, PSA 114.11, QED 0.13
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3c(OCCN4CCOCC4)cc(C(=O)NCC#N)cc3s2)c(Cl)c1Cl.Cl
InChIKey: RBPRMPXFSQQPIS-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 < 10 nM (pChEMBL 8)
Descriptors: MW 537.43, ALogP 3.46, HBA 8, HBD 3, PSA 132.37, QED 0.38
Compound (SMILES): O=C(/C=C/c1ccncc1-c1ccc2ccccc2c1)NC1CC1
InChIKey: LHNXWCQZYRHKCS-JXMROGBWSA-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 = 40.1 nM (pChEMBL 7.400000095367432)
Descriptors: MW 314.39, ALogP 4.19, HBA 2, HBD 1, PSA 41.99, QED 0.73
Compound (SMILES): Cc1c(Nc2cc(-c3ccc(CNCCO)cc3)ccn2)cccc1-c1ccc2c(c1)OCCO2
InChIKey: BLXVLUTTYTVAFZ-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 467.57, ALogP 5.32, HBA 6, HBD 3, PSA 75.64, QED 0.3
Compound (SMILES): CC(=O)NCCNCc1ncc(C(=O)N2CCc3c(-c4ccccc4)cccc32)s1
InChIKey: VIXDQQNVLWNXGE-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 = 658.7 nM (pChEMBL 6.179999828338623)
Descriptors: MW 420.54, ALogP 3.24, HBA 5, HBD 2, PSA 74.33, QED 0.58
Compound (SMILES): O=c1c2c(Cl)cccc2nc([C@@H](Nc2ncnc3nc[nH]c23)C2CCC2)n1-c1ccccc1
InChIKey: UDSRXNFTFHNQAG-IBGZPJMESA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full length N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system measured after 60 mins in presence of ATP by ATP-competitive binding assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 457.93, ALogP 4.66, HBA 7, HBD 2, PSA 101.38, QED 0.4
Compound (SMILES): COc1cc(F)ccc1-c1ncnc(Nc2cccc(CS(C)(=O)=NC(=O)CCc3cn(CCCCCC(=O)NCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)nn3)c2)n1
InChIKey: SVLFYFARCDFEET-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T (unknown origin) using YSPTSPSYSPTSPSYSPTSPKKK or histone H1 as substrate incubated for 2 hrs in presence of [gamma-33P]ATP by radioactive filter binding assay
Measurement: IC50 = 11.42 nM (pChEMBL 7.940000057220459)
Descriptors: MW 923, ALogP 3.97, HBA 16, HBD 4, PSA 261.82, QED 0.06
Compound (SMILES): O=C(c1ncc(CN[C@H]2CC[C@H](O)CC2)s1)N1CCc2c(-c3ccc4c(c3)OCCO4)cccc21
InChIKey: QAVJFPQRDHPWOR-WGSAOQKQSA-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 = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 491.61, ALogP 4.18, HBA 7, HBD 2, PSA 83.92, QED 0.56
Compound (SMILES): CC(C)c1c2cc(-c3ccnc(Nc4ccc5c(NCCN(C)C)ncnc5c4)n3)ccc2nn1C
InChIKey: DJJBKVQCCJJIJG-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 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 481.61, ALogP 4.81, HBA 9, HBD 2, PSA 96.68, QED 0.33
Compound (SMILES): CNC(=O)CCc1ccncc1-c1ccc2ccccc2c1
InChIKey: PXSGYNYFXCHNNR-UHFFFAOYSA-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 = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 290.37, ALogP 3.58, HBA 2, HBD 1, PSA 41.99, QED 0.8
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1ccnc(C)c1
InChIKey: MQQOMKBMLHBDFG-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110delta/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 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 361.42, ALogP 2.4, HBA 6, HBD 1, PSA 90.41, QED 0.88
Compound (SMILES): COc1cccc(S(=O)(=O)NC(=O)C(C)(C)Oc2cccc(N3CCCC(C(=O)N(Cc4ccc(-c5cccs5)cc4)C4CC4)C3)c2)c1
InChIKey: CIYWDPWPTADONG-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 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 687.88, ALogP 6.49, HBA 8, HBD 1, PSA 105.25, QED 0.18
Compound (SMILES): CCC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: QKDLMWZHWDLIHJ-KRWDZBQOSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full length N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system measured after 60 mins in presence of ATP by ATP-competitive binding assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 445.91, ALogP 4.66, HBA 7, HBD 2, PSA 101.38, QED 0.39
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCN(C(C)=O)CC4)c3)ncc2C(F)(F)F)s1
InChIKey: DUNQXJMGVWJHTJ-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 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 491.54, ALogP 4.38, HBA 8, HBD 2, PSA 86.28, QED 0.55
Compound (SMILES): Cc1ccc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1S(=O)(=O)NCCc1ccncc1
InChIKey: ANCBEPIARGEQAR-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 by competition fluorescence polarization (FP) assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 496.38, ALogP 2.41, HBA 7, HBD 2, PSA 123.05, QED 0.49
Compound (SMILES): O=Cc1sccc1-c1cncc(Cl)c1N1CCC2(CCNC2=O)CC1
InChIKey: HXPWCCNRFKJIGR-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 = 1745 nM (pChEMBL 5.760000228881836)
Descriptors: MW 375.88, ALogP 3.38, HBA 5, HBD 1, PSA 62.3, QED 0.84
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3Cl)cc12
InChIKey: SHDGEOLPEYTGCG-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 = 5.41 nM (pChEMBL 8.270000457763672)
Descriptors: MW 378.86, ALogP 4.73, HBA 4, HBD 3, PSA 73.83, QED 0.44
Compound (SMILES): COc1ccc2ncc(F)c(C(O)C[C@H]3OC[C@H](NCc4ccc(C)cc4)CO3)c2c1
InChIKey: CZTMTIJJNWLREO-CZXDPOHTSA-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 426.49, ALogP 3.65, HBA 6, HBD 2, PSA 72.84, QED 0.6
Compound (SMILES): CC1CCCC1N1C(=O)C2(CC2)c2cnc(Nc3ccc(S(=O)(=O)N[C@@H]4CCCN(C)C4)cc3)nc21
InChIKey: DPPNUGHHPDHVMX-IMYXXEESSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human GST-tagged CDK2/FLAG-Cyclin E1 (unknown origin) expressed in baculovirus expression system incubated for 60 mins by HTRF enzyme activity assay
Measurement: IC50 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 510.66, ALogP 3.16, HBA 7, HBD 2, PSA 107.53, QED 0.61
Compound (SMILES): Cc1n[nH]cc1-c1nc2c(F)cc3[nH]ncc3c2c2c1CCCC2
InChIKey: WVVCBUMOFSHDAJ-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 321.36, ALogP 3.83, HBA 3, HBD 2, PSA 70.25, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3oc(-c4ccc(NC(=O)c5ccc(Cl)s5)cc4)nc3c2)cc1
InChIKey: KNDFNIBJKXXUQU-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured malate dehydrogenase
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 540.02, ALogP 6.27, HBA 7, HBD 2, PSA 110.53, QED 0.25
Compound (SMILES): O=C1NCCC12CCN(c1c(Cl)cncc1-c1cccs1)CC2
InChIKey: NAMIJFMAPMJBGN-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 = 10 nM (pChEMBL 8)
Descriptors: MW 347.87, ALogP 3.57, HBA 4, HBD 1, PSA 45.23, QED 0.9
Compound (SMILES): O=C(c1ncc(CNCCO)s1)N1CCc2c(-c3cccc4[nH]ccc34)cccc21
InChIKey: DYTYXLTZPUZRTJ-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 = 142.4 nM (pChEMBL 6.849999904632568)
Descriptors: MW 418.52, ALogP 3.58, HBA 5, HBD 3, PSA 81.25, QED 0.42
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](CC(N)=O)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: AGSIVKJWYGTAIM-ZSTIXMGISA-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 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 1749.07
Compound (SMILES): Cn1cc(-c2cncc(Cl)c2N2CCC3(CCNC3=O)CC2)cn1
InChIKey: VNKGJXJKANXRKH-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 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 345.83, ALogP 2.24, HBA 5, HBD 1, PSA 63.05, QED 0.91
Compound (SMILES): CNc1ncc(-c2ccnc(Nc3cccc(N4CCCNCC4)c3)n2)s1
InChIKey: XCIGDMLFQKYLKU-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 381.51, ALogP 3.19, HBA 8, HBD 3, PSA 78, QED 0.63
Compound (SMILES): COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4cc5c(cn4)OCCC5)CO3)c2n1
InChIKey: PVXIXLXRCQEKAV-YFBXQHAESA-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 470.5, ALogP 1.93, HBA 9, HBD 2, PSA 107.85, QED 0.54
Compound (SMILES): COc1ccc2nccc(CCN3CCC(NCc4ccc(Cl)nc4)CC3)c2n1
InChIKey: CHZUNXJHDDAQCN-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 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 411.94, ALogP 3.48, HBA 6, HBD 1, PSA 63.17, QED 0.6
Compound (SMILES): CC(=O)NCCNCc1cc(Cl)c(OCc2cccc(-c3cccc4c3CCN4CCCN3CCC(O)CC3)c2C)cc1OCc1cncc(C#N)c1
InChIKey: PKWDNCUAQKMUSZ-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 CHO cells expressing PD-Ll/TCR cocultured with human Jurkat cells expressing PD-1 assessed as activation of effector Jurkat T cells incubated for 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 737.34, ALogP 6.18, HBA 9, HBD 3, PSA 122.98, QED 0.12
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](C)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(=O)N2
InChIKey: LKXXWFDWZQRZKV-YNJHBOQMSA-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 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 1635.9
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3oc(-c4ccc(NS(=O)(=O)c5cc(Br)ccc5OC)cc4)nc3c2)cc1
InChIKey: XOLHDGIAXOGBCY-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured rhodanese
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 644.53, ALogP 5.88, HBA 8, HBD 2, PSA 136.83, QED 0.2
Compound (SMILES): CC(C)c1ccc(CN(C(=O)[C@@H]2CCCN(c3cccc(OC(C)(C)C(=O)N4CCNCC4)c3)C2)C2CC2)cc1.Cl
InChIKey: ADVQRCAKYZVVLX-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 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 546.76, ALogP 4.81, HBA 5, HBD 1, PSA 65.12, QED 0.49
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3cccc(Br)n3)n2)C[C@@H]1O
InChIKey: SPAPFFDHWAASPX-MRRJBJDNSA-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 = 581 nM (pChEMBL 6.239999771118164)
Descriptors: MW 552.41, ALogP 0.88, HBA 11, HBD 3, PSA 175.21, QED 0.26
Compound (SMILES): CCN(C(=O)c1[nH]c(C)c(Cl)c1Cl)c1nc2ccc(C(=O)O)cc2s1
InChIKey: JPIPEYYUZKTTCM-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 398.27, ALogP 4.6, HBA 4, HBD 2, PSA 86.29, QED 0.67
Compound (SMILES): CCn1c(-c2ccc(C(F)(F)F)nc2)nc2c(O[C@H]3CCN(C(=O)C4CC4)C3)ncnc21
InChIKey: QSNHBBRYLWUGKQ-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 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 446.43, ALogP 3.32, HBA 7, HBD 0, PSA 86.03, QED 0.6
Compound (SMILES): Cl.Cn1cc(C(=O)Nc2ccc([C@@H]3C[C@H]3NCC3CC3)cc2)cn1
InChIKey: XYFPAGOQZFSLFH-MCJVGQIASA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal His-SUMO tagged human LSD1 (172 to 852 residues)/His-tagged CoREST (286 to 482 residues) expressed in Escherichia coli BL21 (DE3) using ART(mK)QTARKSTGGKAPRKQLAGGK-Biotin as substrate preincubated for 60 mins followed by substrate addition and measured after 15 mins by HTRF assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 310.4, ALogP 2.53, HBA 4, HBD 2, PSA 58.95, QED 0.86
Compound (SMILES): CSc1nccc(-c2c(-c3ccccc3)nc3c(Cl)nccn23)n1
InChIKey: VLJYQKOCIWRKQQ-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 353.84, ALogP 4.23, HBA 6, HBD 0, PSA 55.97, QED 0.41
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](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: FAGJOGGAOOMVGD-PCZBOVPISA-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 = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 1677.98
Compound (SMILES): COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4cc5c(cn4)OCO5)CO3)c2n1
InChIKey: MMZGPXHCPQQKFD-SRMJIJMDSA-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 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 458.45, ALogP 1.34, HBA 10, HBD 2, PSA 117.08, QED 0.54
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)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: LVYRPIRSEMMFEE-WVHVKVEVSA-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 = 9470 nM (pChEMBL 5.019999980926514)
Descriptors: MW 1705.06
Compound (SMILES): CC(C)(Oc1cccc(N2CCCC(C(=O)N(Cc3ccc(-c4cccs4)cc3)C3CC3)C2)c1)C(=O)NS(C)(=O)=O
InChIKey: UUHFOZOQOFQCIO-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 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 595.79, ALogP 5.06, HBA 7, HBD 1, PSA 96.02, QED 0.35
Compound (SMILES): FC(F)c1cncc(-c2ccc3ncc4nnc(C5=CCCCC5)n4c3c2)c1
InChIKey: LQCFRUUPBAMHIY-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 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 377.4, ALogP 5.23, HBA 5, HBD 0, PSA 55.97, QED 0.49
Compound (SMILES): CC(=O)N1CCN(c2cccc(Nc3ncc4c(n3)-c3sc(N)nc3CC4)c2)CC1
InChIKey: OZPGXTWXUQVREL-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 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 421.53, ALogP 2.69, HBA 8, HBD 2, PSA 100.27, QED 0.67
Compound (SMILES): Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN[C@@H](CO)C(=O)O)cc2Cl)cccc1-c1cccc2c1CCN2CCCN1CCC(O)CC1
InChIKey: FKODCVGKHVQGDS-QNGWXLTQSA-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 CHO cells expressing PD-Ll/TCR cocultured with human Jurkat cells expressing PD-1 assessed as activation of effector Jurkat T cells incubated for 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 740.3, ALogP 5.48, HBA 10, HBD 4, PSA 151.41, QED 0.12
Compound (SMILES): COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4ccc(Cl)c(Cl)c4)CO3)c2c1
InChIKey: UYUKGVMPADBCHE-CVRXJBIPSA-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 481.35, ALogP 4.12, HBA 6, HBD 2, PSA 72.84, QED 0.53
Compound (SMILES): COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4cc5c(cn4)SCC(=O)N5)CO3)c2n1
InChIKey: ASSSIFUQVIZHMH-LBDOCTSOSA-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 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 501.54, ALogP 1.65, HBA 10, HBD 3, PSA 127.72, QED 0.44
Compound (SMILES): CSc1nccc(-c2c(-c3ccc(F)cc3)nc3c(N(C)C)nccn23)n1
InChIKey: PLILNLDCVRFBMR-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 380.45, ALogP 3.78, HBA 7, HBD 0, PSA 59.21, QED 0.4
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3c(OCCN4CCOCC4)cc(C(=O)NCC#N)cc3s2)c(Cl)c1Cl.Cl
InChIKey: RBPRMPXFSQQPIS-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 = 100 nM (pChEMBL 7)
Descriptors: MW 537.43, ALogP 3.46, HBA 8, HBD 3, PSA 132.37, QED 0.38
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1ccnc(C)c1
InChIKey: MQQOMKBMLHBDFG-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 361.42, ALogP 2.4, HBA 6, HBD 1, PSA 90.41, QED 0.88
Compound (SMILES): COc1cccc(S(=O)(=O)NC(=O)C(C)(C)Oc2cccc(N3CCCC(C(=O)N(Cc4ccc(-c5cccs5)cc4)C4CC4)C3)c2)c1
InChIKey: CIYWDPWPTADONG-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 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 687.88, ALogP 6.49, HBA 8, HBD 1, PSA 105.25, QED 0.18
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCN(C(C)=O)CC4)c3)ncc2C(F)(F)F)s1
InChIKey: DUNQXJMGVWJHTJ-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 = 1223 nM (pChEMBL 5.909999847412109)
Descriptors: MW 491.54, ALogP 4.38, HBA 8, HBD 2, PSA 86.28, QED 0.55
Compound (SMILES): CN(C)CCCOc1ccc(-c2ccc3ncc4nnc(C5CCOCC5)n4c3c2)cn1
InChIKey: OLUUKHAHFFWDFW-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.53, ALogP 3.56, HBA 8, HBD 0, PSA 77.67, QED 0.41
Compound (SMILES): COc1ccc2ncc(F)c(C(O)C[C@H]3OC[C@H](NCc4ccc(C)cc4)CO3)c2c1
InChIKey: CZTMTIJJNWLREO-CZXDPOHTSA-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 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 426.49, ALogP 3.65, HBA 6, HBD 2, PSA 72.84, QED 0.6
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3oc(-c4ccc(NC(=O)c5ccc(Cl)s5)cc4)nc3c2)cc1
InChIKey: KNDFNIBJKXXUQU-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured rhodanese
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 540.02, ALogP 6.27, HBA 7, HBD 2, PSA 110.53, QED 0.25
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](CC(N)=O)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: AGSIVKJWYGTAIM-ZSTIXMGISA-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 = 1.81 nM (pChEMBL 8.739999771118164)
Descriptors: MW 1749.07
Compound (SMILES): CNc1ncc(-c2ccnc(Nc3cccc(N4CCCNCC4)c3)n2)s1
InChIKey: XCIGDMLFQKYLKU-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 381.51, ALogP 3.19, HBA 8, HBD 3, PSA 78, QED 0.63
Compound (SMILES): COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4cc5c(cn4)OCCC5)CO3)c2n1
InChIKey: PVXIXLXRCQEKAV-YFBXQHAESA-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 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 470.5, ALogP 1.93, HBA 9, HBD 2, PSA 107.85, QED 0.54
Compound (SMILES): Cc1ccc2nc3c(c(N)c2c1)CCC3.Cl
InChIKey: SIPNSTSZJCLXEN-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 = 20460 nM (pChEMBL 4.690000057220459)
Descriptors: MW 198.27, ALogP 2.61, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): COc1ccc2nc3c(c(N)c2c1)CCCCC3.Cl
InChIKey: FRGACPWDKFRLKG-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 = 20020 nM (pChEMBL 4.699999809265137)
Descriptors: MW 242.32, ALogP 3.09, HBA 3, HBD 1, PSA 48.14, QED 0.78
Compound (SMILES): COC(=O)N[C@H]1CC[C@@H](n2cc(-c3ccc(Cl)c(N)c3)c3c(N)ncnc32)CC1
InChIKey: UYXYKLOTLJDLNL-BETUJISGSA-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 414.9, ALogP 3.76, HBA 7, HBD 3, PSA 121.08, QED 0.56
Compound (SMILES): COc1ccc2nccc(CCN3CCC(NCc4ccc(Cl)nc4)CC3)c2n1
InChIKey: CHZUNXJHDDAQCN-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.94, ALogP 3.48, HBA 6, HBD 1, PSA 63.17, QED 0.6
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3oc(-c4ccc(NS(=O)(=O)c5cc(Br)ccc5OC)cc4)nc3c2)cc1
InChIKey: XOLHDGIAXOGBCY-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human mitochondrial HSP60/10-mediated refolding of the denatured malate dehydrogenase
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 644.53, ALogP 5.88, HBA 8, HBD 2, PSA 136.83, QED 0.2
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3cccc(Br)n3)n2)C[C@@H]1O
InChIKey: SPAPFFDHWAASPX-MRRJBJDNSA-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 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 552.41, ALogP 0.88, HBA 11, HBD 3, PSA 175.21, QED 0.26
Compound (SMILES): COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCC(C4CCN(CC(=O)O)CC4)CC3)cc12
InChIKey: QMCUOTZYJAWGFD-UHFFFAOYSA-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 463.55, ALogP 5.36, HBA 4, HBD 2, PSA 78.45, QED 0.51
Compound (SMILES): CSc1nccc(-c2c(-c3ccccc3)nc3c(Cl)nccn23)n1
InChIKey: VLJYQKOCIWRKQQ-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 353.84, ALogP 4.23, HBA 6, HBD 0, PSA 55.97, QED 0.41
Compound (SMILES): NC(=O)c1cccc2c(N[C@H](CN3CCC3)c3ccc(F)cc3)ncnc12
InChIKey: WBOJNPOFWWQXBX-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 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 365.41, ALogP 2.73, HBA 5, HBD 2, PSA 84.14, QED 0.7
Compound (SMILES): COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4cc5c(cn4)OCO5)CO3)c2n1
InChIKey: MMZGPXHCPQQKFD-SRMJIJMDSA-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 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 458.45, ALogP 1.34, HBA 10, HBD 2, PSA 117.08, QED 0.54
Compound (SMILES): COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4cc5c(cn4)SCC(=O)N5)CO3)c2n1
InChIKey: ASSSIFUQVIZHMH-LBDOCTSOSA-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 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 501.54, ALogP 1.65, HBA 10, HBD 3, PSA 127.72, QED 0.44
Compound (SMILES): CSc1nccc(-c2c(-c3ccc(F)cc3)nc3c(N(C)C)nccn23)n1
InChIKey: PLILNLDCVRFBMR-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 380.45, ALogP 3.78, HBA 7, HBD 0, PSA 59.21, QED 0.4
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1ccnc(C)c1
InChIKey: MQQOMKBMLHBDFG-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 361.42, ALogP 2.4, HBA 6, HBD 1, PSA 90.41, QED 0.88
Compound (SMILES): Cc1ccc2nc3c(c(N)c2c1)CCCC3.Cl
InChIKey: YZRIGVPNZAZYBZ-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 = 12280 nM (pChEMBL 4.909999847412109)
Descriptors: MW 212.3, ALogP 3, HBA 2, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): NC(=O)c1cccc2c(N[C@H](CN3CCC3)c3cccc(C(F)(F)F)c3)ncnc12
InChIKey: YFBSBJBNKSZCLY-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 415.42, ALogP 3.61, HBA 5, HBD 2, PSA 84.14, QED 0.64
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3oc(-c4ccc(NC(=O)c5ccc(Cl)s5)cc4)nc3c2)cc1
InChIKey: KNDFNIBJKXXUQU-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human mitochondrial HSP60/10-mediated refolding of the denatured malate dehydrogenase
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 540.02, ALogP 6.27, HBA 7, HBD 2, PSA 110.53, QED 0.25
Compound (SMILES): Cl.Nc1c2c(nc3ccc(Cl)cc13)CCCC2
InChIKey: AJAOYOXGWUUMFM-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 = 14790 nM (pChEMBL 4.829999923706055)
Descriptors: MW 232.71, ALogP 3.35, HBA 2, HBD 1, PSA 38.91, QED 0.76
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3nccc(-c4cn(C)c5ncccc45)n3)cc2)CC1
InChIKey: KXWJHAJGDMNFNU-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 427.51, ALogP 3.44, HBA 7, HBD 1, PSA 79.18, QED 0.54
Compound (SMILES): COc1cc2nc(-c3ccc(C)o3)cc(NCC3C4CCC3CN(c3ncc(C(=O)NO)cn3)C4)c2cc1OC
InChIKey: LKTCVHZKOSVIIY-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 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 544.61, ALogP 4.3, HBA 10, HBD 3, PSA 134.87, QED 0.22
Compound (SMILES): CCC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1
InChIKey: QHKJAHZIAGMCIK-KRWDZBQOSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full length His-tagged p110delta/p85alpha expressed in baculovirus expression system measured after 60 mins in presence of ATP by ATP-competitive binding assay
Measurement: IC50 = 1.08 nM (pChEMBL 8.970000267028809)
Descriptors: MW 429.46, ALogP 4.14, HBA 7, HBD 2, PSA 101.38, QED 0.42
Compound (SMILES): CSc1nccc(-c2c(-c3ccccc3)nc3c(Cl)nccn23)n1
InChIKey: VLJYQKOCIWRKQQ-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 353.84, ALogP 4.23, HBA 6, HBD 0, PSA 55.97, QED 0.41
Compound (SMILES): CSc1nccc(-c2c(-c3ccc(F)cc3)nc3c(N(C)C)nccn23)n1
InChIKey: PLILNLDCVRFBMR-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 380.45, ALogP 3.78, HBA 7, HBD 0, PSA 59.21, QED 0.4
Compound (SMILES): O=c1c2c(Cl)cccc2nc([C@@H](Nc2ncnc3nc[nH]c23)C2CCC2)n1-c1ccccc1
InChIKey: UDSRXNFTFHNQAG-IBGZPJMESA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full length His-tagged p110delta/p85alpha expressed in baculovirus expression system measured after 60 mins in presence of ATP by ATP-competitive binding assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 457.93, ALogP 4.66, HBA 7, HBD 2, PSA 101.38, QED 0.4
Compound (SMILES): CCC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: QKDLMWZHWDLIHJ-KRWDZBQOSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full length His-tagged p110delta/p85alpha expressed in baculovirus expression system measured after 60 mins in presence of ATP by ATP-competitive binding assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 445.91, ALogP 4.66, HBA 7, HBD 2, PSA 101.38, QED 0.39
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3nccc(-c4cn(C)c5ncccc45)n3)cc2)CC1
InChIKey: KXWJHAJGDMNFNU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E (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 427.51, ALogP 3.44, HBA 7, HBD 1, PSA 79.18, QED 0.54
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](C)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(=O)N2
InChIKey: LKXXWFDWZQRZKV-YNJHBOQMSA-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 = 60.5 nM (pChEMBL 7.21999979019165)
Descriptors: MW 1635.9
Compound (SMILES): CC(C)[Si](C#CC#C[C@H](O)c1ccccc1)(C(C)C)C(C)C
InChIKey: HNKFWEHJGWDEPK-FQEVSTJZSA-N
Target: L-type calcium channel alpha-1c/beta-2/alpha2delta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13936
Assay: Inhibition of human alpha1c/beta2a/alpha2delta1 Cav1.2 expressed in HEK293 cells assessed as time course of inhibition of membrane potential measured after washout with external solution by manual patch clamp technique
Measurement: IC50 = 67300 nM (pChEMBL 4.170000076293945)
Descriptors: MW 312.53
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](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: FAGJOGGAOOMVGD-PCZBOVPISA-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 = 86.2 nM (pChEMBL 7.059999942779541)
Descriptors: MW 1677.98
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)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: LVYRPIRSEMMFEE-WVHVKVEVSA-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 = 53.2 nM (pChEMBL 7.269999980926514)
Descriptors: MW 1705.06
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](CC(N)=O)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: AGSIVKJWYGTAIM-ZSTIXMGISA-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 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 1749.07
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](C)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(=O)N2
InChIKey: LKXXWFDWZQRZKV-YNJHBOQMSA-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 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 1635.9
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](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: FAGJOGGAOOMVGD-PCZBOVPISA-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 = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 1677.98