lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(-c2cccc(-c3ccc4c(c3)OCCO4)c2Cl)ccc1CNCCNC(N)=O
InChIKey: SKGRKINELPQHPJ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD1/PDL1 protein-protein interaction assessed as undissociated complex after 2 hrs by HTRF assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 467.95, ALogP 4.21, HBA 5, HBD 3, PSA 94.84, QED 0.43
Compound (SMILES): COc1ccc(-c2nc3c(c(-c4ccccc4)nn3-c3ccccc3)c(-c3ccc(N4CCN(C)CC4)cc3)c2C#N)cc1
InChIKey: MMYWILWEDPWJHZ-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 = 66.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 576.7, ALogP 7.05, HBA 7, HBD 0, PSA 70.21, QED 0.21
Compound (SMILES): COc1nc(C2=NOCC(c3ccc(Cl)c(C)c3)N2)ccc1-n1cnc(C)c1
InChIKey: QOZHFZMTHJICIX-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 = 10 nM (pChEMBL 8)
Descriptors: MW 397.87, ALogP 3.57, HBA 7, HBD 1, PSA 73.56, QED 0.73
Compound (SMILES): CCCn1c(-c2cnn(CC)c2C)nc2c(N[C@H]3CCN(C(=O)CC)C3)ncnc21
InChIKey: YZIQWCCWCHYCEF-HNNXBMFYSA-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 410.53, ALogP 2.85, HBA 8, HBD 1, PSA 93.76, QED 0.64
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(C(=O)CCl)CC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: DHXAFRBSJGTAFK-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/Cyclin D3 (unknown origin) by mobility shift assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 524.03, ALogP 3.44, HBA 9, HBD 1, PSA 113.32, QED 0.39
Compound (SMILES): Cc1c(COc2ccc(CNC(CO)(CO)CO)c(OCc3nnc(-c4ccccc4)o3)c2)cccc1-c1cccc(OCCCN2CCC(CO)CC2)c1
InChIKey: JGZQAQGOLLTOQP-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 TR-FRET assay relative to control
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 752.91, ALogP 5.15, HBA 12, HBD 5, PSA 162.8, QED 0.07
Compound (SMILES): COc1ccc2ncc(F)c(C(O)C[C@H]3OC[C@H](NCc4ccc(Cl)c(Cl)c4)CO3)c2n1
InChIKey: JRAGTUWUNIDVFX-YHFVQHCISA-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 482.34, ALogP 4.04, HBA 7, HBD 2, PSA 85.73, QED 0.53
Compound (SMILES): O=C(CCn1c2ccccc2c2c[n+](Cc3ccccc3)ccc21)N1c2ccccc2Sc2ccccc21.[Br-]
InChIKey: XMDNJVWLAXFRON-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 512.66, ALogP 7.35, HBA 3, HBD 0, PSA 29.12, QED 0.23
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cc(N4CCN(C(C)=O)CC4)cc(N4CCN(C(C)=O)CC4)c3)ncc2C)s1
InChIKey: BFQURZQIPAVHMX-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 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 563.73, ALogP 3.34, HBA 10, HBD 2, PSA 109.83, QED 0.47
Compound (SMILES): CN1CCN(CC#Cc2n[nH]c3ccc4nc(-c5c[nH]nc5C(F)(F)F)c5c(c4c23)CCCC5)CC1
InChIKey: UMAQLJIXCUTUBC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 493.54, ALogP 4, HBA 5, HBD 2, PSA 76.73, QED 0.41
Compound (SMILES): COc1cc(F)ccc1-c1ncnc(Nc2cccc(CS(C)(=O)=NC(=O)CCC(=O)CCC(=O)NCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c2)n1
InChIKey: PSEKFHGSBAMIAE-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 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 841.88, ALogP 3.31, HBA 14, HBD 4, PSA 248.18, QED 0.09
Compound (SMILES): O=C(O)[C@@H]1CCCN1Cc1cnc(C(=O)N2CCc3c(-c4ccccc4)cccc32)s1
InChIKey: PDVMWERMKWNODJ-NRFANRHFSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD1/PD-L1 (unknown origin) protein-protein interaction measured after 135 mins by HTRF assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 433.53, ALogP 4.06, HBA 5, HBD 1, PSA 73.74, QED 0.66
Compound (SMILES): CNc1nc(C(C)C)c(-c2ccnc(Nc3cccc(N4CCN(C(C)=O)CC4)c3)n2)s1
InChIKey: KHXBENXTIWTHLB-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 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 451.6, ALogP 4.18, HBA 8, HBD 2, PSA 86.28, QED 0.58
Compound (SMILES): CCOC(=O)/C=C/c1ccncc1-c1ccc2c(ccn2C)c1
InChIKey: GICNNAJETGOHIQ-FNORWQNLSA-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 = 144.1 nM (pChEMBL 6.840000152587891)
Descriptors: MW 306.37, ALogP 3.82, HBA 4, HBD 0, PSA 44.12, QED 0.54
Compound (SMILES): Cn1ncc2cc(-c3cnc4[nH]cnc4c3N3CCC4(CCNC4=O)CC3)ccc21
InChIKey: FAAVFBBBVCMQSM-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 = 10 nM (pChEMBL 8)
Descriptors: MW 401.47, ALogP 2.62, HBA 6, HBD 2, PSA 91.73, QED 0.54
Compound (SMILES): COc1ccc2ccc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4cc5c(cn4)OCCO5)CO3)c2n1
InChIKey: REEOSLJMDKKLQA-UXSWERMXSA-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 471.49, ALogP 1.98, HBA 9, HBD 2, PSA 104.19, QED 0.54
Compound (SMILES): O=C(c1ncc(CNCCO)s1)N1CCc2c(-c3ccccc3)cccc21
InChIKey: ITJVUXRCRIWUBZ-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 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 379.49, ALogP 3.09, HBA 5, HBD 2, PSA 65.46, QED 0.65
Compound (SMILES): CN(C)C(=O)/C=C/c1ccncc1-c1ccc2ccccc2c1
InChIKey: JYHNLDQTJYGLIQ-MDZDMXLPSA-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 = 30.1 nM (pChEMBL 7.519999980926514)
Descriptors: MW 302.38, ALogP 4, HBA 2, HBD 0, PSA 33.2, QED 0.69
Compound (SMILES): Cc1c(-c2ccc3c(c2)OCCO3)cccc1N1CCN(c2ncc(CNCCO)s2)C1=O
InChIKey: SFKQKJSWIIVYIP-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 466.56, ALogP 3.42, HBA 7, HBD 2, PSA 87.16, QED 0.52
Compound (SMILES): COc1nc(C2=NOC(C)C(c3ccc(Cl)cc3)N2)ccc1-n1cnc(C)c1
InChIKey: DITCJYFSYYGWOW-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 397.87, ALogP 3.65, HBA 7, HBD 1, PSA 73.56, QED 0.73
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3ccc(C(=O)O)cc3s2)c(Cl)c1Br
InChIKey: NOFFJHQFGONLBN-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 414.67, ALogP 4.3, HBA 4, HBD 3, PSA 95.08, QED 0.6
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cc(N4CCN(C(C)=O)CC4)cc(N4CCN(C(C)=O)CC4)c3)ncc2C#N)s1
InChIKey: VCGZLNSADOXLAT-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 574.72, ALogP 2.9, HBA 11, HBD 2, PSA 133.62, QED 0.45
Compound (SMILES): COc1cc(-c2cccc(-c3ccc4c(c3)OCCO4)c2Cl)ccc1CN1CCN(C(N)=O)CC1
InChIKey: VLDDACLNODSMHH-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD1/PDL1 protein-protein interaction assessed as undissociated complex after 2 hrs by HTRF assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 493.99, ALogP 4.65, HBA 5, HBD 1, PSA 77.26, QED 0.56
Compound (SMILES): CC(C)[C@H](NC(=O)CCSc1ccc(Cl)cc1)C(=O)O
InChIKey: ZRYCUODJUIAJCI-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 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 315.82, ALogP 3.05, HBA 3, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): CC(=O)NCCNCc1cc(Cl)c(OCc2cccc(-c3cccc4c3CCN4CCCn3cccc3)c2C)cc1OCc1cccc(C#N)c1
InChIKey: WTRFBOQBQYBTBS-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 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 702.3, ALogP 7.83, HBA 7, HBD 2, PSA 91.55, QED 0.1
Compound (SMILES): C[C@@H](NCc1ccc2c(Nc3cccc(-c4ccc5c(c4)OCCO5)c3Cl)nsc2c1)C(=O)O
InChIKey: NZAPVCSHDSYLPM-CQSZACIVSA-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 = 43.4 nM (pChEMBL 7.360000133514404)
Descriptors: MW 495.99, ALogP 5.69, HBA 7, HBD 3, PSA 92.71, QED 0.3
Compound (SMILES): CS(=O)(=O)NCCNCc1cnc(C(=O)N2CCc3c(-c4ccc5c(c4)OCCO5)cccc32)s1
InChIKey: UCUFVMLWWMGBQF-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 = 45.1 nM (pChEMBL 7.349999904632568)
Descriptors: MW 514.63, ALogP 2.42, HBA 8, HBD 2, PSA 109.86, QED 0.44
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](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: GPLPNYTYTRIAGH-DVNIRJFISA-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 = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 1628.86
Compound (SMILES): COc1nc(C2=NOCC(c3ccc(C(C)(C)C)cc3)N2)ccc1-n1cnc(C)c1
InChIKey: PVJQNIUEEWIPRP-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 = 10 nM (pChEMBL 8)
Descriptors: MW 405.5, ALogP 3.9, HBA 7, HBD 1, PSA 73.56, QED 0.71
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(C3NCc4ccc(Cl)cc43)cs2)C[C@@H]1O
InChIKey: GHJUMVOOYPNOKK-OPXXLIAYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 550.06, ALogP 2.39, HBA 10, HBD 4, PSA 156.53, QED 0.31
Compound (SMILES): FC(F)(F)c1n[nH]cc1-c1nc2ccc3[nH]nc(Cl)c3c2c2c1CCCC2
InChIKey: PVQWLLLGWWFRTP-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 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 391.78, ALogP 5.05, HBA 3, HBD 2, PSA 70.25, QED 0.48
Compound (SMILES): CC(C)c1ccc(CN(C(=O)[C@@H]2CCCN(c3cccc(OC(C)(C)C(=O)N4CCNCC4)c3)C2)C(C)C)cc1.Cl
InChIKey: IYSAYGWTCDYDHI-LNLSOMNWSA-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 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 548.77, ALogP 5.05, HBA 5, HBD 1, PSA 65.12, QED 0.48
Compound (SMILES): CC(=O)NCCNCc1cc(Cl)c(OCc2cccc(-c3cccc4c3CCN4CCCN3CCC(O)CC3)c2C)cc1OCc1ccccc1
InChIKey: OQTIPOKLEKEWRE-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 = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 711.35, ALogP 6.91, HBA 7, HBD 3, PSA 86.3, QED 0.11
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(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C)C(C)C)C(C)C
InChIKey: VWJNTABGGSLZMQ-SPAUMLPVSA-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 = 4.35 nM (pChEMBL 8.359999656677246)
Descriptors: MW 2175.87
Compound (SMILES): Cc1ccc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1S(=O)(=O)N(C)C
InChIKey: FTBRUVDAUBWBEW-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 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 419.29, ALogP 1.75, HBA 6, HBD 1, PSA 101.37, QED 0.8
Compound (SMILES): O=C(O)[C@@H](CO)NCc1ccc2c(Nc3cccc(-c4ccc5c(c4)OCCO5)c3Cl)nsc2c1
InChIKey: HGTSURGJMRLBJS-LJQANCHMSA-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 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 511.99, ALogP 4.67, HBA 8, HBD 4, PSA 112.94, QED 0.27
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(-c3ccccc3)n2)C[C@@H]1O
InChIKey: WMFPYJXJTLDGIG-LBTNJELSSA-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 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 458.5, ALogP 0.66, HBA 10, HBD 3, PSA 162.32, QED 0.41
Compound (SMILES): O=c1c2c(F)cccc2nc([C@@H](Nc2ncnc3nc[nH]c23)C2CC2)n1-c1ccccc1
InChIKey: ANYFGHOATOBSFY-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 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 427.44, ALogP 3.75, HBA 7, HBD 2, PSA 101.38, QED 0.44
Compound (SMILES): O=C(C=CNc1cc(-c2ccccc2)nn1-c1ccccc1)c1ccc(F)cc1
InChIKey: NOGAQMXVCIAEMO-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 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 383.43, ALogP 5.49, HBA 4, HBD 1, PSA 46.92, QED 0.35
Compound (SMILES): Cn1ncc2cc(-c3cnc4[nH]ccc4c3N3CCC4(CCCNC4=O)CC3)ccc21
InChIKey: MRWUTTXEVGWLFR-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 414.51, ALogP 3.61, HBA 5, HBD 2, PSA 78.84, QED 0.53
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3ccccc3)n2)[C@@H](O)[C@@H]1O
InChIKey: AGIKMOLYLSSZIM-VXXKDZQQSA-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 = 748 nM (pChEMBL 6.130000114440918)
Descriptors: MW 488.53, ALogP -0.31, HBA 11, HBD 4, PSA 182.55, QED 0.29
Compound (SMILES): O=C(O)c1ccc2nc(NC(=O)c3cc(Cl)c(Cl)[nH]3)sc2c1
InChIKey: VLCKPYIQPLGTCI-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 356.19, ALogP 3.88, HBA 4, HBD 3, PSA 95.08, QED 0.66
Compound (SMILES): CC(O)(c1cccc(Cl)c1)c1csc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)c1
InChIKey: MCVBNJJPKVQNHA-OZIPQWNZSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TBC4
Assay: Inhibition of recombinant NAE (unknown origin) in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 553.06, ALogP 2.45, HBA 10, HBD 4, PSA 164.73, QED 0.29
Compound (SMILES): COc1cc(C(=O)O)cc2sc(NC(=O)c3[nH]c(C)c(Cl)c3Cl)nc12
InChIKey: WWSSIVALOHLUTG-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 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 400.24, ALogP 4.2, HBA 5, HBD 3, PSA 104.31, QED 0.61
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2ccc(CN3CCN(C(C)C)CC3)cc2)c1
InChIKey: DCZQJUHUIQZOIB-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 = 0.01 nM (pChEMBL 11)
Descriptors: MW 563.72, ALogP 4.28, HBA 8, HBD 1, PSA 96.89, QED 0.41
Compound (SMILES): Fc1c(-c2cncc(C(F)F)c2)ccc2ncc3nnc(C4CCOCC4)n3c12
InChIKey: MARCOVIACRTERD-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 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 399.38, ALogP 4.31, HBA 6, HBD 0, PSA 65.2, QED 0.51
Compound (SMILES): CC(C)C[C@@H]1NC(=O)C(CCCCCC(=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](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: FANPYQPRSROCKC-IBXLDGKTSA-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 = 613 nM (pChEMBL 6.210000038146973)
Descriptors: MW 1693.98
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3c(OCc4cccc(C(=O)O)c4)cc(C(=O)O)cc3s2)c(Cl)c1Cl
InChIKey: UPBISVUBHUBAHQ-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 520.35, ALogP 5.47, HBA 6, HBD 4, PSA 141.61, QED 0.25
Compound (SMILES): Cn1ncc2cc(-c3cnc4[nH]ccc4c3N3CCC4(CC3)NC(=O)NC4=O)ccc21
InChIKey: MOFLRZQOEVPOMU-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 415.46, ALogP 2.29, HBA 6, HBD 3, PSA 107.94, QED 0.44
Compound (SMILES): COc1ccc(-c2nc3c(c(-c4ccccc4)nn3-c3ccccc3)c(-c3ccc(N4CCN(C)CC4)cc3)c2C#N)cc1
InChIKey: MMYWILWEDPWJHZ-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 576.7, ALogP 7.05, HBA 7, HBD 0, PSA 70.21, QED 0.21
Compound (SMILES): CO[C@H]1CC[C@@H](c2nnc3cnc4ccc(-c5cncc(C(F)F)c5)cc4n32)CC1
InChIKey: JPOWZUHXAXNZNE-XFHMXUHZSA-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 = 907 nM (pChEMBL 6.039999961853027)
Descriptors: MW 409.44, ALogP 4.95, HBA 6, HBD 0, PSA 65.2, QED 0.48
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(C(=O)CCl)CC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: DHXAFRBSJGTAFK-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/Cyclin D3 (unknown origin) by mobility shift assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 524.03, ALogP 3.44, HBA 9, HBD 1, PSA 113.32, QED 0.39
Compound (SMILES): COc1ccc2ncc(F)c(C(O)C[C@H]3OC[C@H](NCc4ccc(Cl)c(Cl)c4)CO3)c2n1
InChIKey: JRAGTUWUNIDVFX-YHFVQHCISA-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 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 482.34, ALogP 4.04, HBA 7, HBD 2, PSA 85.73, QED 0.53
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cc(N4CCN(C(C)=O)CC4)cc(N4CCN(C(C)=O)CC4)c3)ncc2C)s1
InChIKey: BFQURZQIPAVHMX-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 = 1369 nM (pChEMBL 5.860000133514404)
Descriptors: MW 563.73, ALogP 3.34, HBA 10, HBD 2, PSA 109.83, QED 0.47
Compound (SMILES): CNc1nc(C(C)C)c(-c2ccnc(Nc3cccc(N4CCN(C(C)=O)CC4)c3)n2)s1
InChIKey: KHXBENXTIWTHLB-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 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 451.6, ALogP 4.18, HBA 8, HBD 2, PSA 86.28, QED 0.58
Compound (SMILES): CS(=O)(=O)c1cncc(-c2ccc3ncc4nnc(C5CCOCC5)n4c3c2)c1
InChIKey: MTLHOQCTPRLPPO-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 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 409.47, ALogP 2.64, HBA 8, HBD 0, PSA 99.34, QED 0.51
Compound (SMILES): Cn1ncc2cc(-c3cnc4[nH]cnc4c3N3CCC4(CCNC4=O)CC3)ccc21
InChIKey: FAAVFBBBVCMQSM-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 401.47, ALogP 2.62, HBA 6, HBD 2, PSA 91.73, QED 0.54
Compound (SMILES): COc1ccc2ccc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4cc5c(cn4)OCCO5)CO3)c2n1
InChIKey: REEOSLJMDKKLQA-UXSWERMXSA-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 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 471.49, ALogP 1.98, HBA 9, HBD 2, PSA 104.19, QED 0.54
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3ccc(C(=O)O)cc3s2)c(Cl)c1Br
InChIKey: NOFFJHQFGONLBN-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 414.67, ALogP 4.3, HBA 4, HBD 3, PSA 95.08, QED 0.6
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cc(N4CCN(C(C)=O)CC4)cc(N4CCN(C(C)=O)CC4)c3)ncc2C#N)s1
InChIKey: VCGZLNSADOXLAT-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 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 574.72, ALogP 2.9, HBA 11, HBD 2, PSA 133.62, QED 0.45
Compound (SMILES): FC(F)c1cncc(-c2ccc3ncc4nnc(C5=CCCOCC5)n4c3c2)c1
InChIKey: ATKHYZXUMVNCIO-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 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 393.4, ALogP 4.47, HBA 6, HBD 0, PSA 65.2, QED 0.51
Compound (SMILES): CC(C)[C@H](NC(=O)CCSc1ccc(Cl)cc1)C(=O)O
InChIKey: ZRYCUODJUIAJCI-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 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 315.82, ALogP 3.05, HBA 3, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): CSc1nccc(-c2c(-c3ccc(F)cc3)nc3c(Cl)nccn23)n1
InChIKey: UCMKMJNZULWNOQ-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 371.83, ALogP 4.37, HBA 6, HBD 0, PSA 55.97, QED 0.4
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](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](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: GPLPNYTYTRIAGH-DVNIRJFISA-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 = 64.9 nM (pChEMBL 7.190000057220459)
Descriptors: MW 1628.86
Compound (SMILES): N#Cc1ccc2nccc(NCCc3ccc4cc(C(=O)N5CCNCC5)ccc4c3)c2c1
InChIKey: POAXQSRRJSJZQI-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of kinase tracer 236 binding to His tagged recombinant human CDK8/cyclin C incubated for 60 min FRET based LanthaScreen Eu-Kinase binding assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 435.53, ALogP 3.96, HBA 5, HBD 2, PSA 81.05, QED 0.5
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(C3NCc4ccc(Cl)cc43)cs2)C[C@@H]1O
InChIKey: GHJUMVOOYPNOKK-OPXXLIAYSA-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 550.06, ALogP 2.39, HBA 10, HBD 4, PSA 156.53, QED 0.31
Compound (SMILES): CC(C)c1ccc(CN(C(=O)[C@@H]2CCCN(c3cccc(OC(C)(C)C(=O)N4CCNCC4)c3)C2)C(C)C)cc1.Cl
InChIKey: IYSAYGWTCDYDHI-LNLSOMNWSA-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 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 548.77, ALogP 5.05, HBA 5, HBD 1, PSA 65.12, QED 0.48
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(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C)C(C)C)C(C)C
InChIKey: VWJNTABGGSLZMQ-SPAUMLPVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Noncompetitive inhibition of gamma secretase (unknown origin) expressed in HEK293 cells assessed as reduction of A-beta40 levels using varying level of C100-FLAG as substrate incubated for 2 hrs by double reciprocal plot analysis
Measurement: Ki = 2.64 nM (pChEMBL 8.579999923706055)
Descriptors: MW 2175.87
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(-c3ccccc3)n2)C[C@@H]1O
InChIKey: WMFPYJXJTLDGIG-LBTNJELSSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TBC4
Assay: Inhibition of recombinant NAE (unknown origin) in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 458.5, ALogP 0.66, HBA 10, HBD 3, PSA 162.32, QED 0.41
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3ccccc3)n2)[C@@H](O)[C@@H]1O
InChIKey: AGIKMOLYLSSZIM-VXXKDZQQSA-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 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 488.53, ALogP -0.31, HBA 11, HBD 4, PSA 182.55, QED 0.29
Compound (SMILES): CCOC(=O)NS(=O)(=O)N1CC=C(c2cc3c(-c4cc(F)ccc4OC)ccnc3[nH]2)CC1
InChIKey: KUIZXTKIHUHQND-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 474.51, ALogP 3.46, HBA 6, HBD 2, PSA 113.62, QED 0.57
Compound (SMILES): CC(O)(c1cccc(Cl)c1)c1csc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)c1
InChIKey: MCVBNJJPKVQNHA-OZIPQWNZSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: Inhibition of SAE in human HCT116 cells assessed as reduction in redistribution of SUMO2/3 proteins from nucleus to cytosol incubated for 4 hrs by immunofluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 553.06, ALogP 2.45, HBA 10, HBD 4, PSA 164.73, QED 0.29
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2ccc(CN3CCN(C(C)C)CC3)cc2)c1
InChIKey: DCZQJUHUIQZOIB-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 563.72, ALogP 4.28, HBA 8, HBD 1, PSA 96.89, QED 0.41
Compound (SMILES): CC(=O)N1CCCN(c2cccc(Nc3nccc(-c4c[nH]c5cccnc45)n3)c2)CC1
InChIKey: CAQPJACOYCYQDB-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 3.82, HBA 6, HBD 2, PSA 90.04, QED 0.51
Compound (SMILES): COc1cc2c(NCC3CCC(C(=O)NO)CC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: OQXGDFSYMGTLHG-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 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 536.67, ALogP 5.4, HBA 8, HBD 3, PSA 109.09, QED 0.17
Compound (SMILES): COc1ccc(-c2nc3c(c(-c4ccccc4)nn3-c3ccccc3)c(-c3ccc(N4CCN(C)CC4)cc3)c2C#N)cc1
InChIKey: MMYWILWEDPWJHZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/cyclin B (unknown origin)
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 576.7, ALogP 7.05, HBA 7, HBD 0, PSA 70.21, QED 0.21
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(C(=O)CCl)CC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: DHXAFRBSJGTAFK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/cyclin B (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.03, ALogP 3.44, HBA 9, HBD 1, PSA 113.32, QED 0.39
Compound (SMILES): O=C(CCCCCCCCCCC(=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: NCZVCWOBWGTWOF-WYDIPWKSSA-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 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 893.14, ALogP 6.98, HBA 8, HBD 2, PSA 123.76, QED 0.16
Compound (SMILES): NC(=O)c1cccc2c(N[C@H](CN3CCC3)c3cccc(F)c3)ncnc12
InChIKey: DXXQAWREKCQJCS-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 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 365.41, ALogP 2.73, HBA 5, HBD 2, PSA 84.14, QED 0.7
Compound (SMILES): COc1ccc(F)cc1-c1c(F)cnc2[nH]c(C3=CCN([C@H]4CC[C@@H](C(=O)O)CC4)CC3)cc12
InChIKey: RYPUWZOEFAAXRB-MAEOIBBWSA-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 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 467.52, ALogP 5.25, HBA 4, HBD 2, PSA 78.45, QED 0.54
Compound (SMILES): O=C(CCCCCCC(=O)NCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43)NCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIKey: BTIIJGSQWGQYEV-KSGXWREISA-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 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 951.14, ALogP 3.65, HBA 10, HBD 4, PSA 181.96, QED 0.17
Compound (SMILES): CSc1nccc(-c2c(-c3ccc(F)cc3)nc3c(Cl)nccn23)n1
InChIKey: UCMKMJNZULWNOQ-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 371.83, ALogP 4.37, HBA 6, HBD 0, PSA 55.97, QED 0.4
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(C3NCc4ccc(Cl)cc43)cs2)C[C@@H]1O
InChIKey: GHJUMVOOYPNOKK-OPXXLIAYSA-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 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 550.06, ALogP 2.39, HBA 10, HBD 4, PSA 156.53, QED 0.31
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(-c3ccccc3)n2)C[C@@H]1O
InChIKey: WMFPYJXJTLDGIG-LBTNJELSSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 458.5, ALogP 0.66, HBA 10, HBD 3, PSA 162.32, QED 0.41
Compound (SMILES): CC(O)(c1cccc(Cl)c1)c1csc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)c1
InChIKey: MCVBNJJPKVQNHA-OZIPQWNZSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: Inhibition of SAE in human HCT116 cells assessed as redistribution of SUMO2/3 proteins from nucleus to cytosol preincubated for 2 hrs followed by compound washout and measured immediately by immunofluorescence assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 553.06, ALogP 2.45, HBA 10, HBD 4, PSA 164.73, QED 0.29
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2ccc(CN3CCN(C(C)C)CC3)cc2)c1
InChIKey: DCZQJUHUIQZOIB-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 563.72, ALogP 4.28, HBA 8, HBD 1, PSA 96.89, QED 0.41
Compound (SMILES): CC(=O)N1CCCN(c2cccc(Nc3nccc(-c4c[nH]c5cccnc45)n3)c2)CC1
InChIKey: CAQPJACOYCYQDB-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 3.82, HBA 6, HBD 2, PSA 90.04, QED 0.51
Compound (SMILES): COc1ccc(-c2nc3c(c(-c4ccccc4)nn3-c3ccccc3)c(-c3ccc(N4CCN(C)CC4)cc3)c2C#N)cc1
InChIKey: MMYWILWEDPWJHZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/cyclin B (unknown origin)
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 576.7, ALogP 7.05, HBA 7, HBD 0, PSA 70.21, QED 0.21
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(C(=O)CCl)CC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: DHXAFRBSJGTAFK-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A2 (unknown origin)
Measurement: IC50 = 7601 nM (pChEMBL 5.119999885559082)
Descriptors: MW 524.03, ALogP 3.44, HBA 9, HBD 1, PSA 113.32, QED 0.39
Compound (SMILES): O=C(CCCCCCCCCCC(=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: NCZVCWOBWGTWOF-WYDIPWKSSA-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 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 893.14, ALogP 6.98, HBA 8, HBD 2, PSA 123.76, QED 0.16
Compound (SMILES): O=C(CCCCCCC(=O)NCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43)NCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIKey: BTIIJGSQWGQYEV-KSGXWREISA-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 = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 951.14, ALogP 3.65, HBA 10, HBD 4, PSA 181.96, QED 0.17