lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(NC(c2ccc(CNCCO)cc2)C(F)(F)F)cccc1-c1ccc2c(c1)OCCO2
InChIKey: JKLXJZLHJVOMOO-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 472.51, ALogP 5.23, HBA 5, HBD 3, PSA 62.75, QED 0.39
Compound (SMILES): CCC(=O)N1CC[C@H](Nc2ncnc3c2nc(-c2ccc(OC)nc2)n3C)C1
InChIKey: ATTKZOOKGHERIB-ZDUSSCGKSA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 381.44, ALogP 1.86, HBA 8, HBD 1, PSA 98.06, QED 0.72
Compound (SMILES): COc1nc(C2=NOCC(c3ccc(C)c(Cl)c3)N2)ccc1-n1cnc(C)c1
InChIKey: RQZMQFZLMJKGSM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human H4 cells expressing human wild type APP751 assessed as reduction in amyloid beta42 level incubated overnight by ELISA
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 397.87, ALogP 3.57, HBA 7, HBD 1, PSA 73.56, QED 0.73
Compound (SMILES): COC(=O)[C@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3cccc4c3CCN4CCCN3CCC(O)CC3)c2C)cc1OCc1cncc(C#N)c1
InChIKey: NCBJKTRHDGEECN-LHEWISCISA-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 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 754.33, ALogP 5.57, HBA 11, HBD 3, PSA 140.41, QED 0.12
Compound (SMILES): COc1cccc(S(=O)(=O)NC(=O)C(C)(C)Oc2cccc(N3CCC[C@@H](C(=O)N(Cc4ccc(-c5cccs5)cc4)C4CC4)C3)c2)c1
InChIKey: CIYWDPWPTADONG-MUUNZHRXSA-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 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 687.88, ALogP 6.49, HBA 8, HBD 1, PSA 105.25, QED 0.18
Compound (SMILES): COc1cc(-c2cccc(-c3cccc(-c4ccc(CNC(CO)CO)c(OC)c4)c3C)c2C)ccc1CO
InChIKey: BCNBCZGOLVHKLK-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 = 48.7 nM (pChEMBL 7.309999942779541)
Descriptors: MW 527.66, ALogP 5.26, HBA 6, HBD 4, PSA 91.18, QED 0.21
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2ccc(CN3CCN(C(C)C)CC3)nc2)c1
InChIKey: CLFPTIZZKYEKLN-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 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 564.71, ALogP 3.68, HBA 9, HBD 1, PSA 109.78, QED 0.42
Compound (SMILES): COc1ccc2nccc(CCN3CCC(NCc4cc(F)c(Br)c(F)c4)CC3)c2n1
InChIKey: RDTDFCZCBIXFEI-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 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 491.38, ALogP 4.48, HBA 5, HBD 1, PSA 50.28, QED 0.49
Compound (SMILES): Cc1sc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)cc1C1OCCc2cccnc21
InChIKey: CQPQXYFINJGAOR-ZPAIQSRQSA-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 545.64, ALogP 1.91, HBA 11, HBD 3, PSA 166.62, QED 0.36
Compound (SMILES): CS(=O)(=O)NCCNCc1cnc(C(=O)N2CCc3c(-c4ccccc4)cccc32)s1
InChIKey: GWRBJGHYJFJBQI-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 = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 456.59, ALogP 2.65, HBA 6, HBD 2, PSA 91.4, QED 0.51
Compound (SMILES): O=C1NCCC12CCN(c1c(Cl)cncc1-c1ccc(CN3CCCCC3)s1)CC2
InChIKey: CGYJMOYQHRMLHC-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 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 445.03, ALogP 4.56, HBA 5, HBD 1, PSA 48.47, QED 0.75
Compound (SMILES): Cc1noc(C)c1-c1nc2ccc3[nH]ncc3c2c2c1CCCC2
InChIKey: ZWAGHNBOTRCFAN-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 = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 318.38, ALogP 4.26, HBA 4, HBD 1, PSA 67.6, QED 0.57
Compound (SMILES): CC(C)c1ccc(CNC(=O)[C@@H]2CCCN(c3cccc(OC(C)(C)C(=O)O)c3)C2)cc1
InChIKey: RWRLBVSCKJARNJ-OAQYLSRUSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 438.57, ALogP 4.58, HBA 4, HBD 2, PSA 78.87, QED 0.63
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCNCC4)c3)ncc2C(F)(F)F)s1
InChIKey: NNVQFONYTZIEBC-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 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 449.51, ALogP 4.12, HBA 8, HBD 3, PSA 78, QED 0.54
Compound (SMILES): Fc1ccc(-c2ccnc3c2c(-c2ccccc2)nn3-c2ccccc2)cc1
InChIKey: YUJQCKBKJPDNIA-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) after 10 mins by ADP-Glo reagent based assay
Measurement: IC50 = 41.5 nM (pChEMBL 7.380000114440918)
Descriptors: MW 365.41, ALogP 5.89, HBA 3, HBD 0, PSA 30.71, QED 0.4
Compound (SMILES): Cc1ccc2c(c1)c1c[n+](C)ccc1n2CCC(=O)N1c2ccccc2Sc2ccccc21.[I-]
InChIKey: BIUNFSSTZHGILH-UHFFFAOYSA-M
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of human GluN1-1a/NR2A receptor expressed in transgenic mouse fibroblast cells assessed as inhibition of L-glutamate-induced excitotoxicity by measuring LDH activity by cell based assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 450.59, ALogP 6.15, HBA 3, HBD 0, PSA 29.12, QED 0.31
Compound (SMILES): CC(C)[C@H](NCc1ccc2c(Nc3cccc(-c4ccc5c(c4)OCCO5)c3Cl)nsc2c1)C(=O)O
InChIKey: YEZSTOPHUQVJED-VWLOTQADSA-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 = 73.7 nM (pChEMBL 7.130000114440918)
Descriptors: MW 524.04, ALogP 6.33, HBA 7, HBD 3, PSA 92.71, QED 0.25
Compound (SMILES): Fc1cc2[nH]ncc2c2c3c(c(-c4cn[nH]c4)nc12)CCCC3
InChIKey: QAWBPBLABQUSRL-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 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 307.33, ALogP 3.52, HBA 3, HBD 2, PSA 70.25, QED 0.57
Compound (SMILES): CC(=O)c1sccc1-c1cncc(Cl)c1N1CCC2(CCNC2=O)CC1
InChIKey: ZFQAGIWUUSFHJZ-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 = 4655 nM (pChEMBL 5.329999923706055)
Descriptors: MW 389.91, ALogP 3.77, HBA 5, HBD 1, PSA 62.3, QED 0.81
Compound (SMILES): CCn1c(-c2cnc(C)nc2)nc2c(O[C@H]3CCN(C(=O)C4CCC4)C3)ncnc21
InChIKey: AATSAMRSGNEIGC-INIZCTEOSA-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 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 407.48, ALogP 2.39, HBA 8, HBD 0, PSA 98.92, QED 0.64
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3ccc(C(=O)O)cc3s2)c(Cl)c1Cl
InChIKey: GEZPDKBNSBNCLH-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 370.22, ALogP 4.19, HBA 4, HBD 3, PSA 95.08, QED 0.64
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(C3NCCc4ccc(Cl)cc43)c(Cl)s2)C[C@@H]1O
InChIKey: WJVMLOURSYSAQY-BNSLVSHRSA-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 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 598.53, ALogP 3.08, HBA 10, HBD 4, PSA 156.53, QED 0.29
Compound (SMILES): Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN(CCCN(C)C)CCS(=O)(=O)O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: QJSJWFVBDAPNAE-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 721.28, ALogP 6.15, HBA 10, HBD 1, PSA 134.45, QED 0.13
Compound (SMILES): C[n+]1ccc2c(c1)c1cc(F)ccc1n2CCC(=O)N1c2ccccc2Sc2ccccc21.[I-]
InChIKey: UFUNJAXKRQLFJP-UHFFFAOYSA-M
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of human GluN1-1a/NR2A receptor expressed in transgenic mouse fibroblast cells assessed as inhibition of L-glutamate-induced excitotoxicity by measuring LDH activity by cell based assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 454.55, ALogP 5.98, HBA 3, HBD 0, PSA 29.12, QED 0.31
Compound (SMILES): Cn1ncc2cc(-c3cnc4sccc4c3N3CCC4(CCNC4=O)CC3)ccc21
InChIKey: PGFSIAXXWKWQGN-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of tracer 236 binding to recombinant human His-tagged full length CDK8/Cyclin C expressed in baculovirus expression system by Lanthascreen assay
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 417.54, ALogP 3.96, HBA 6, HBD 1, PSA 63.05, QED 0.54
Compound (SMILES): CC[C@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)NCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)C(C)C)C(C)C)C(C)C)[C@@H](C)O
InChIKey: FASQUNDFXUVKLF-BDAOQKFNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase (unknown origin) expressed in HEK293 cells assessed as reduction of A-beta40 levels using C100-FLAG as substrate incubated for 2 hrs by sandwich ELISA
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1775.3
Compound (SMILES): CC(=O)NCCNCc1cc(Cl)c(OCc2cccc(-c3cccc4c3CCN4CCCN3CCCCC3)c2C)cc1OCc1cccc(C#N)c1
InChIKey: WCNYRSTVDINPLE-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 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 720.36, ALogP 7.81, HBA 7, HBD 2, PSA 89.86, QED 0.11
Compound (SMILES): Cc1ccc(NC(=O)[C@@H](C)n2ncc(Cl)c(Cl)c2=O)cc1S(=O)(=O)NCCc1ccccn1
InChIKey: QOIGFEZYUSGPKL-CQSZACIVSA-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 = 55400 nM (pChEMBL 4.260000228881836)
Descriptors: MW 510.4, ALogP 2.97, HBA 7, HBD 2, PSA 123.05, QED 0.48
Compound (SMILES): CC(=O)NCCNCc1cc(Cl)c(OCc2cccc(-c3cccc4c3CCN4CCCN3CCC(O)C3)c2C)cc1OCc1cccc(C#N)c1
InChIKey: CERWNASMWXBCGT-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 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 722.33, ALogP 6.39, HBA 8, HBD 3, PSA 110.09, QED 0.11
Compound (SMILES): Cc1ccc(-c2cncc(Cl)c2N2CCC3(CCNC3=O)CC2)s1
InChIKey: VDZNZFZOXXXJPD-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 361.9, ALogP 3.88, HBA 4, HBD 1, PSA 45.23, QED 0.88
Compound (SMILES): CC(C)[C@H](NC(=O)CCSc1ccc(Br)cc1)C(=O)O
InChIKey: FETZYPWNWKOVLS-ZDUSSCGKSA-N
Target: Syntenin-1/Syndecan-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O00560
Assay: Inhibition of recombinant human full-length GST-tagged syntenin-1/Syndecan-2 complex interaction expressed in Escherichia coli ER2566 measured after 16 hrs by HTRF assay
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 360.27, ALogP 3.16, HBA 3, HBD 2, PSA 66.4, QED 0.73
Compound (SMILES): O=C(O)[C@@H]1CCCCN1Cc1cnc(C(=O)N2CCc3c(-c4ccc5c(c4)OCCO5)cccc32)s1
InChIKey: UGMXIWNBHFPXSF-QFIPXVFZSA-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 = 62.7 nM (pChEMBL 7.199999809265137)
Descriptors: MW 505.6, ALogP 4.22, HBA 7, HBD 1, PSA 92.2, QED 0.56
Compound (SMILES): Cn1cnc2ccc(-c3cnc4[nH]ccc4c3N3CCC4(CCNC4=O)CC3)cc21
InChIKey: VYEMYSAPQYFLBU-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of tracer 236 binding to recombinant human His-tagged full length CDK8/Cyclin C expressed in baculovirus expression system by Lanthascreen assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 400.49, ALogP 3.22, HBA 5, HBD 2, PSA 78.84, QED 0.54
Compound (SMILES): NC(=O)/C=C/c1ccncc1-c1ccc2ccccc2c1
InChIKey: OTDAVQICJQMEMA-BQYQJAHWSA-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 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 274.32, ALogP 3.4, HBA 2, HBD 1, PSA 55.98, QED 0.74
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)C(C)C)C(C)C)C(C)C
InChIKey: RAHLFFATAXQYLX-KGEGTTRMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase (unknown origin) expressed in HEK293 cells assessed as reduction of A-beta40 levels using C100-FLAG as substrate incubated for 2 hrs by sandwich ELISA
Measurement: IC50 = 1.88 nM (pChEMBL 8.729999542236328)
Descriptors: MW 1791.34
Compound (SMILES): Cc1cc(OCc2cccc(-c3ccc4c(c3)OCCO4)c2C)cc(OCc2cccc(C#N)c2)c1CN[C@H](CO)C(=O)O
InChIKey: YSYKQJKQKIDWAL-WJOKGBTCSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 48.2 nM (pChEMBL 7.320000171661377)
Descriptors: MW 594.66, ALogP 5.31, HBA 8, HBD 3, PSA 130.27, QED 0.2
Compound (SMILES): O=C(O)CCNC(=O)/C=C/c1ccncc1-c1ccc2ccccc2c1
InChIKey: HOGGTKPOURHLCC-BQYQJAHWSA-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 = 869.6 nM (pChEMBL 6.059999942779541)
Descriptors: MW 346.39, ALogP 3.51, HBA 3, HBD 2, PSA 79.29, QED 0.67
Compound (SMILES): O=c1c2cc(F)ccc2nc([C@@H](Nc2ncnc3nc[nH]c23)C2CC2)n1-c1ccccc1
InChIKey: LMXZAHWOXLADSH-SFHVURJKSA-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 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 427.44, ALogP 3.75, HBA 7, HBD 2, PSA 101.38, QED 0.44
Compound (SMILES): COc1cc(F)ccc1-c1ncnc(Nc2cccc(CS(C)(=O)=NC(=O)CCCCCC(=O)NCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c2)n1
InChIKey: WXRXZJOVLMBRSB-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 = 14.39 nM (pChEMBL 7.840000152587891)
Descriptors: MW 827.9, ALogP 4.13, HBA 13, HBD 4, PSA 231.11, QED 0.09
Compound (SMILES): CNc1nc(C)c(-c2ccnc(Nc3cc(N4CCN(C(C)=O)CC4)cc(N4CCN(C(C)=O)CC4)c3)n2)s1
InChIKey: ATBUIESAGWERGG-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 = 2074 nM (pChEMBL 5.679999828338623)
Descriptors: MW 549.71, ALogP 3.03, HBA 10, HBD 2, PSA 109.83, QED 0.48
Compound (SMILES): FC(F)c1cncc(-c2ccc3ncc4nnc([C@H]5[C@@H]6CCC[C@@H]65)n4c3c2)c1
InChIKey: MQXVMMLHAWPDPI-QWHZDKJVSA-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 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 377.4, ALogP 4.79, HBA 5, HBD 0, PSA 55.97, QED 0.52
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=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: XFBDKMSGGGCNAI-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 1764.13
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](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](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: VHTBVZBRBLYBGN-SMOUGCODSA-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 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 1593.86
Compound (SMILES): C/C=C/C(=O)Nc1cc(OC)c(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1C
InChIKey: ONZGVILAYLHELC-RRGNZLCHSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H (unknown origin)
Measurement: IC50 = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 531.06, ALogP 6.19, HBA 6, HBD 3, PSA 95.17, QED 0.25
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(Cc3cccc(Cl)c3)c(Cl)s2)C[C@@H]1O
InChIKey: XKTWBXUBNVQZSI-KYJSFNMBSA-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 = 681 nM (pChEMBL 6.170000076293945)
Descriptors: MW 557.48, ALogP 3.44, HBA 9, HBD 3, PSA 144.5, QED 0.34
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1cncc(C#CCN2CCN(C(C)C)CC2)c1
InChIKey: WSRDHUWKQAFXNI-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110alpha/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 511.65, ALogP 2.47, HBA 8, HBD 1, PSA 96.89, QED 0.57
Compound (SMILES): O=C1NCCC12CCN(c1c(-c3ccc4scnc4c3)cnc3[nH]ccc13)CC2
InChIKey: RTMDKYGKOKLIFN-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of tracer 236 binding to recombinant human GST/His-tagged CDK11 (1 to 502 residues)/Cyclin C( 1 to 283 residues) expressed in insect cells by Lanthascreen assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 403.51, ALogP 3.95, HBA 5, HBD 2, PSA 73.91, QED 0.53
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](CCCCN)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](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: PAKVZEJOMQOKAO-BCENAYJFSA-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 = 44.5 nM (pChEMBL 7.349999904632568)
Descriptors: MW 1665.97
Compound (SMILES): CSc1nccc(-c2c(-c3ccccc3)nc3c(N(C)C)nccn23)n1
InChIKey: UQBCQWAPUAUXQU-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 362.46, ALogP 3.64, HBA 7, HBD 0, PSA 59.21, QED 0.41
Compound (SMILES): COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4ccc(C)cc4)CO3)c2c1
InChIKey: GJIJCAIHXYJAQJ-DPSWKAHMSA-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 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 426.49, ALogP 3.13, HBA 6, HBD 2, PSA 72.84, QED 0.6
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2cccc(CN3CCCC3)c2)c1
InChIKey: JPVVZXICAFFNMP-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110alpha/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 506.63, ALogP 4.35, HBA 7, HBD 1, PSA 93.65, QED 0.49
Compound (SMILES): Cn1ncc2cc(-c3cnc4[nH]ncc4c3N3CCC4(CCNC4=O)CC3)ccc21
InChIKey: CEWMHXPZWYBDGS-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of tracer 236 binding to recombinant human GST/His-tagged CDK11 (1 to 502 residues)/Cyclin C( 1 to 283 residues) expressed in insect cells by Lanthascreen assay
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 401.47, ALogP 2.62, HBA 6, HBD 2, PSA 91.73, QED 0.54
Compound (SMILES): COc1ccc2nccc(CCN3CCC(NCc4ccc(I)cc4)CC3)c2n1
InChIKey: KLRROQBNYDDGAK-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 502.4, ALogP 4.04, HBA 5, HBD 1, PSA 50.28, QED 0.49
Compound (SMILES): CC(C)c1ccc(CCNC(=O)C2CCCN(c3cccc(OC(C)(C)C(=O)O)c3)C2)cc1
InChIKey: DEVWSIKHYBRXBW-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 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 452.6, ALogP 4.63, HBA 4, HBD 2, PSA 78.87, QED 0.58
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3c(OCc4ccsc4)cc(C(=O)O)cc3s2)c(Cl)c1Cl
InChIKey: LYLPGHLCMPAECW-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 < 10 nM (pChEMBL 8)
Descriptors: MW 482.37, ALogP 5.83, HBA 6, HBD 3, PSA 104.31, QED 0.32
Compound (SMILES): FC(F)c1cncc(-c2ccc3ncc4nnc([C@H]5[C@@H]6COC[C@@H]65)n4c3c2)c1
InChIKey: YZGKSARXIQYKAW-UOIKSKOESA-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 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 379.37, ALogP 3.64, HBA 6, HBD 0, PSA 65.2, QED 0.54
Compound (SMILES): COc1cccc(S(=O)(=O)NC(=O)C(C)(C)Oc2cccc(N3CCC[C@@H](C(=O)N(Cc4ccc(-c5cccs5)cc4)C4CC4)C3)c2)c1
InChIKey: CIYWDPWPTADONG-MUUNZHRXSA-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 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 687.88, ALogP 6.49, HBA 8, HBD 1, PSA 105.25, QED 0.18
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2ccc(CN3CCN(C(C)C)CC3)nc2)c1
InChIKey: CLFPTIZZKYEKLN-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: Ki = 0.02512 nM (pChEMBL 10.600000381469727)
Descriptors: MW 564.71, ALogP 3.68, HBA 9, HBD 1, PSA 109.78, QED 0.42
Compound (SMILES): COc1ccc2nccc(CCN3CCC(NCc4cc(F)c(Br)c(F)c4)CC3)c2n1
InChIKey: RDTDFCZCBIXFEI-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 491.38, ALogP 4.48, HBA 5, HBD 1, PSA 50.28, QED 0.49
Compound (SMILES): Cc1sc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)cc1C1OCCc2cccnc21
InChIKey: CQPQXYFINJGAOR-ZPAIQSRQSA-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 = 507 nM (pChEMBL 6.289999961853027)
Descriptors: MW 545.64, ALogP 1.91, HBA 11, HBD 3, PSA 166.62, QED 0.36
Compound (SMILES): CS(=O)(=O)c1cccc(-c2ccc3ncc4nnc(C5CCOCC5)n4c3c2)c1
InChIKey: SISUIFVVYIBVIA-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 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 408.48, ALogP 3.24, HBA 7, HBD 0, PSA 86.45, QED 0.52
Compound (SMILES): CC(C)c1ccc(CNC(=O)[C@@H]2CCCN(c3cccc(OC(C)(C)C(=O)O)c3)C2)cc1
InChIKey: RWRLBVSCKJARNJ-OAQYLSRUSA-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 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 438.57, ALogP 4.58, HBA 4, HBD 2, PSA 78.87, QED 0.63
Compound (SMILES): CCn1c(-c2cnc(C)nc2)nc2c(O[C@H]3CCN(C(=O)c4cocn4)C3)ncnc21
InChIKey: GTDNUYQEEDHPIM-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 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 420.43, ALogP 1.89, HBA 10, HBD 0, PSA 124.95, QED 0.48
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCNCC4)c3)ncc2C(F)(F)F)s1
InChIKey: NNVQFONYTZIEBC-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 = 1934 nM (pChEMBL 5.710000038146973)
Descriptors: MW 449.51, ALogP 4.12, HBA 8, HBD 3, PSA 78, QED 0.54
Compound (SMILES): Fc1ccc(-c2ccnc3c2c(-c2ccccc2)nn3-c2ccccc2)cc1
InChIKey: YUJQCKBKJPDNIA-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) after 10 mins by ADP-Glo reagent based assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 365.41, ALogP 5.89, HBA 3, HBD 0, PSA 30.71, QED 0.4
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3ccc(C(=O)O)cc3s2)c(Cl)c1Cl
InChIKey: GEZPDKBNSBNCLH-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 370.22, ALogP 4.19, HBA 4, HBD 3, PSA 95.08, QED 0.64
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(C3NCCc4ccc(Cl)cc43)c(Cl)s2)C[C@@H]1O
InChIKey: WJVMLOURSYSAQY-BNSLVSHRSA-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 598.53, ALogP 3.08, HBA 10, HBD 4, PSA 156.53, QED 0.29
Compound (SMILES): Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN(CCCN(C)C)CCS(=O)(=O)O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: QJSJWFVBDAPNAE-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/His-tagged PD-L1 (unknown origin) protein-protein interaction incubated for 90 mins by AlphaLISA
Measurement: IC50 = 23.49 nM (pChEMBL 7.630000114440918)
Descriptors: MW 721.28, ALogP 6.15, HBA 10, HBD 1, PSA 134.45, QED 0.13
Compound (SMILES): CC(C)[C@H](NC(=O)CCSc1ccc(Br)cc1)C(=O)O
InChIKey: FETZYPWNWKOVLS-ZDUSSCGKSA-N
Target: Syntenin-1/Syndecan-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O00560
Assay: Inhibition of recombinant human full-length GST-tagged syntenin-1/Syndecan-2 complex interaction expressed in Escherichia coli ER2566 in presence of NP40 detergent measured after 16 hrs by HTRF assay
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 360.27, ALogP 3.16, HBA 3, HBD 2, PSA 66.4, QED 0.73
Compound (SMILES): Cn1cnc2ccc(-c3cnc4[nH]ccc4c3N3CCC4(CCNC4=O)CC3)cc21
InChIKey: VYEMYSAPQYFLBU-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of tracer 236 binding to recombinant human GST/His-tagged CDK11 (1 to 502 residues)/Cyclin C( 1 to 283 residues) expressed in insect cells by Lanthascreen assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 400.49, ALogP 3.22, HBA 5, HBD 2, PSA 78.84, QED 0.54
Compound (SMILES): Cc1cc(OCc2cccc(-c3ccc4c(c3)OCCO4)c2C)cc(OCc2cccc(C#N)c2)c1CN[C@H](CO)C(=O)O
InChIKey: YSYKQJKQKIDWAL-WJOKGBTCSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of C-terminal 3S-IG-tagged recombinant human PD-1 (25 to 167 residues)/C-terminal 6xHis-tagged recombinant human PD-L1 (18 to 239 residues) expressed in HEK293T cells protein-protein interaction preincubated with PD-L1 for 15 mins followed by PD-1 addition measured after 15 mins by HTRF assay
Measurement: IC50 = 2.25 nM (pChEMBL 8.649999618530273)
Descriptors: MW 594.66, ALogP 5.31, HBA 8, HBD 3, PSA 130.27, QED 0.2
Compound (SMILES): COc1cc2c(NCc3ccc(C(=O)NO)cc3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: QBKLIARRJUTMTQ-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 530.63, ALogP 5.41, HBA 8, HBD 3, PSA 109.09, QED 0.13
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=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: XFBDKMSGGGCNAI-WVHVKVEVSA-N
Target: Nicotinic acetylcholine receptor alpha-1/beta-1/delta/epsilon (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Inhibition of human alpha1beta1deltaepsilon nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response by two-electrode voltage-clamp method
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 1764.13
Compound (SMILES): C/C=C/C(=O)Nc1cc(OC)c(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1C
InChIKey: ONZGVILAYLHELC-RRGNZLCHSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin)
Measurement: IC50 = 522 nM (pChEMBL 6.28000020980835)
Descriptors: MW 531.06, ALogP 6.19, HBA 6, HBD 3, PSA 95.17, QED 0.25
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(Cc3cccc(Cl)c3)c(Cl)s2)C[C@@H]1O
InChIKey: XKTWBXUBNVQZSI-KYJSFNMBSA-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 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 557.48, ALogP 3.44, HBA 9, HBD 3, PSA 144.5, QED 0.34
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1cncc(C#CCN2CCN(C(C)C)CC2)c1
InChIKey: WSRDHUWKQAFXNI-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 511.65, ALogP 2.47, HBA 8, HBD 1, PSA 96.89, QED 0.57
Compound (SMILES): COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCC(NCC(=O)O)CC3)cc12
InChIKey: HUXIUBXCPRIWRC-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 = 56 nM (pChEMBL 7.25)
Descriptors: MW 395.43, ALogP 3.99, HBA 4, HBD 3, PSA 87.24, QED 0.59
Compound (SMILES): CSc1nccc(-c2c(-c3ccccc3)nc3c(N(C)C)nccn23)n1
InChIKey: UQBCQWAPUAUXQU-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 362.46, ALogP 3.64, HBA 7, HBD 0, PSA 59.21, QED 0.41
Compound (SMILES): COc1ccc2nc3c(c(N)c2c1)CCCC3.Cl
InChIKey: APNHXXBCWCZVTA-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 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 228.29, ALogP 2.7, HBA 3, HBD 1, PSA 48.14, QED 0.82
Compound (SMILES): Cl.Nc1c2c(nc3c(Cl)cc(Cl)cc13)CCCCC2
InChIKey: WPEQYKJGCJNYKO-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 = 20030 nM (pChEMBL 4.699999809265137)
Descriptors: MW 281.19, ALogP 4.39, HBA 2, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2cccc(CN3CCCC3)c2)c1
InChIKey: JPVVZXICAFFNMP-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 506.63, ALogP 4.35, HBA 7, HBD 1, PSA 93.65, QED 0.49
Compound (SMILES): O=C(CCCC(=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: LODYPUWBHZWAKK-LOXSAPSNSA-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 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 794.95, ALogP 4.25, HBA 8, HBD 2, PSA 123.76, QED 0.42
Compound (SMILES): COc1ccc2nccc(CCN3CCC(NCc4ccc(I)cc4)CC3)c2n1
InChIKey: KLRROQBNYDDGAK-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 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 502.4, ALogP 4.04, HBA 5, HBD 1, PSA 50.28, QED 0.49
Compound (SMILES): O=C(CCCCCCC(=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: YSCBBEKAPHDDAN-ZZSDGBHCSA-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 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 1203.62
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2ccc(CN3CCN(C(C)C)CC3)nc2)c1
InChIKey: CLFPTIZZKYEKLN-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 564.71, ALogP 3.68, HBA 9, HBD 1, PSA 109.78, QED 0.42
Compound (SMILES): Oc1ccc(-c2n[nH]c3ncc(-c4ccc(O)c(O)c4)cc23)cc1
InChIKey: QSRKFVZHMMKLIL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant human CDK5/p25 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 38.4 nM (pChEMBL 7.420000076293945)
Descriptors: MW 319.32, ALogP 3.41, HBA 5, HBD 4, PSA 102.26, QED 0.42
Compound (SMILES): COc1ccc2nccc(CCN3CCC(NCc4cc(F)c(Br)c(F)c4)CC3)c2n1
InChIKey: RDTDFCZCBIXFEI-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 491.38, ALogP 4.48, HBA 5, HBD 1, PSA 50.28, QED 0.49
Compound (SMILES): Cc1sc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)cc1C1OCCc2cccnc21
InChIKey: CQPQXYFINJGAOR-ZPAIQSRQSA-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 545.64, ALogP 1.91, HBA 11, HBD 3, PSA 166.62, QED 0.36
Compound (SMILES): Cc1cccc2nc3c(c(N)c12)CCCC3.Cl
InChIKey: TVOYBUUZTHPXSE-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 = 18480 nM (pChEMBL 4.730000019073486)
Descriptors: MW 212.3, ALogP 3, HBA 2, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIKey: NMYUYNRWYKNYGT-GMTZVCAPSA-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 1019.24