lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccc(Cn2nccc2-c2cc(Cl)c3nnn(-c4ccc5cn[nH]c5c4)c3c2)cc1
InChIKey: WHTYOOSKWPNGMT-UHFFFAOYSA-N
Target: Ectonucleoside triphosphate diphosphohydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49961
Assay: Inhibition of human CD39 expressed in CHO cells using ATP as substrate preincubated for 1 hr followed by substrate addition and measured after 50 mins by colorimetric assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 450.89, ALogP 4.73, HBA 7, HBD 1, PSA 101, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Cl)cc2Cl)cc1C#Cc1cc(-c2cnn(C)c2)cnc1N
InChIKey: FQXQXOYNTXHBKK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant ABL1 using ATP/Ulight-TK peptide incubated for 15 mins
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 476.37, ALogP 5.33, HBA 5, HBD 2, PSA 85.83, QED 0.39
Compound (SMILES): NCc1cccc(-c2cccc(COc3ccccc3CC(=O)O)c2)c1
InChIKey: CFIDHIDGDXATPD-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin using fluorescent peptide as substrate by florescence assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 347.41, ALogP 4.02, HBA 3, HBD 2, PSA 72.55, QED 0.68
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(SCc2ccccc2)cc1Br
InChIKey: YPSKJNDXYRNLMM-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 445.36, ALogP 2.11, HBA 5, HBD 3, PSA 109.49, QED 0.57
Compound (SMILES): CCc1cc2c(cc1-c1cccc(S(=O)(=O)F)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: TWKWEBMGDALHPN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A using RRRFRPASPLRGPPK as substrate in presence of [gamma-33p]-ATP by radiometric hotspot kinase
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 472.54, ALogP 5.8, HBA 4, HBD 1, PSA 90.79, QED 0.38
Compound (SMILES): COc1ncc(-c2cc3c(c(NC(=O)CN4CCC(C(C)(C)O)CC4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: QNNSHVXLMOSKGX-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110delta/human recombinant full-length untagged 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 in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 518.64, ALogP 2.58, HBA 8, HBD 3, PSA 130.09, QED 0.49
Compound (SMILES): Cc1cnc2c(-c3ccc(F)c(C)c3)c(NC(=O)CC3CCCC3)nn2c1
InChIKey: HKRIFBQBAOBRGQ-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43526
Assay: Agonist activity at human KCNQ2/3 expressed in HEK293 cells by FLIPR based thallium influx assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 366.44, ALogP 4.67, HBA 4, HBD 1, PSA 59.29, QED 0.73
Compound (SMILES): C[C@@H]1CCCCn2ncc(-c3nc(Nc4ccc(C5CCN(C)CC5)cn4)ncc3F)c21
InChIKey: JOVKYDBJPWDSPA-MRXNPFEDSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human full length GST-tagged CDK4 (1 to 303(end) amino acids)/Cyclin D3 (1 to 292(end) amino acids) expressed in baculovirus expression system assessed as inhibition constant using Ulight-4E-BP1 as substrate preincubated for 30 mins followed by substrate addition and incubated for 90 mins by TR-FRET assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 435.55, ALogP 4.71, HBA 7, HBD 1, PSA 71.76, QED 0.64
Compound (SMILES): Br.N#Cc1ccccc1-c1ccc(CN2C3=NCCCN3c3ccccc32)cc1
InChIKey: XPQFQYWKEKXYTE-UHFFFAOYSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Activation of C-terminal His tagged human recombinant full length AMPK alpha1/beta1/gamma1 expressed in baculovirus infected Sf9 cells using SAMS peptide as substrate incubated for 60 mins by ADP-Glo luminescence assay
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 364.45, ALogP 4.81, HBA 4, HBD 0, PSA 42.63, QED 0.67
Compound (SMILES): C[C@H](Nc1cc(F)c(S(=O)(=O)Nc2cscn2)c(F)c1)c1ccccc1F
InChIKey: KTUKIQYULOKPOV-JTQLQIEISA-N
Target: SCN8A/SCN1B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UQD0
Assay: Inhibition of recombinant human full length Nav1.6 co-expressed with human SCN1B in HEK293 cells measured after 20 mins at -45 mV holding potential by whole cell patch clamp assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 413.45, ALogP 4.53, HBA 5, HBD 2, PSA 71.09, QED 0.62
Compound (SMILES): CCC(=O)Nc1cccc(CN2CCC(NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cccc3Cl)CC2)c1.O=C(O)C(F)(F)F
InChIKey: XQPWCQUMNDFXMA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: O94921
Assay: Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 543.46, ALogP 4.71, HBA 5, HBD 4, PSA 119.22, QED 0.33
Compound (SMILES): CN(C)CC/C=C/C(=O)Nc1cccc(N2CC[C@H](NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cccc3Cl)C2)c1.O=C(O)C(F)(F)F
InChIKey: SGSUNLXOVLBLFW-UIFFZUMOSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: O94921
Assay: Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 584.51, ALogP 4.42, HBA 6, HBD 4, PSA 122.46, QED 0.26
Compound (SMILES): Cc1c(NC(=O)c2cc(CN3CCCC[C@H]3C(=O)O)cn3cnnc23)cccc1-c1ccccc1
InChIKey: ALYOQOIIWDZSQL-DEOSSOPVSA-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 after 15 mins by HTRF assay
Measurement: IC50 = 5130 nM (pChEMBL 5.289999961853027)
Descriptors: MW 469.55, ALogP 4.4, HBA 6, HBD 2, PSA 99.83, QED 0.43
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)nc(SCCn3ccnc3)nc12
InChIKey: VEPCZXPXJFTKRC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of His-tagged CDK2/Cyclin-E1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured in presence of [gamma-33P]ATP
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 470.61, ALogP 5.14, HBA 8, HBD 2, PSA 97.2, QED 0.23
Compound (SMILES): COc1ncc(-c2cc(OC)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: CQXNKRDLKVOXKL-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal FLAG-tagged full-length p110alpha/human p85alpha expressed in Sf9 insect cells using PIP2 as substrate by kinase-glo assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 472.47, ALogP 4.1, HBA 7, HBD 1, PSA 103.3, QED 0.45
Compound (SMILES): O=C(NCC(O)CN1CCc2ccccc2C1)c1cc2c(s1)CCN(C1CCCCC1)C2
InChIKey: PDROCZGGFKWXJS-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues)/human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using H4 peptide as substrate preincubated for 15 mins followed by substrate and [3H]SAM addition and measured after 1 hr by scintillation counting method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 453.65, ALogP 3.59, HBA 5, HBD 2, PSA 55.81, QED 0.7
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)Nc2ccc(Nc3n[nH]c4c3CN(C(=O)N[C@H](CN(C)C)c3ccccc3)C4(C)C)cc2)cc1
InChIKey: AVLOXJCCPGBYDS-MUUNZHRXSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of Kinase Activity: Compounds of the invention were assayed for activity against a variety of different kinases.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 606.73, ALogP 5.59, HBA 6, HBD 5, PSA 134.49, QED 0.15
Compound (SMILES): CCC(Nc1ncnc2[nH]cnc12)C1=Nc2cccc(Cl)c2S(=O)(=O)N1c1ccccc1
InChIKey: NMAOWMCEKUKANB-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of His-tagged recombinant human PI3K p110delta/p85alpha using lipid substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 467.94, ALogP 4.14, HBA 7, HBD 2, PSA 116.23, QED 0.46
Compound (SMILES): NCC(Oc1noc2ccc(-c3ccccc3Cl)cc12)c1ccccn1
InChIKey: YYWLDHVFBDQOSB-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli his-tagged DNA gyrase supercoiling activity using pBR322 DNA in presence of ATP incubated for 1 hr by H19 dye based high throughput DNA gyrase assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 365.82, ALogP 4.62, HBA 5, HBD 1, PSA 74.17, QED 0.56
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)nc(SC3CCCCC3O)nc12
InChIKey: GYXFYIWKSXWYGW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of His-tagged CDK2/Cyclin-E1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured in presence of [gamma-33P]ATP
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 474.63, ALogP 5.55, HBA 7, HBD 3, PSA 99.61, QED 0.3
Compound (SMILES): COc1ncc(-c2cc3c(c(NC(=O)C[C@@H]4C[C@@H](C)O[C@@H](C)C4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: FWSGJUFPPIXYSZ-MUJYYYPQSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110delta/human recombinant full-length untagged 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 in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 489.59, ALogP 3.69, HBA 7, HBD 2, PSA 115.85, QED 0.61
Compound (SMILES): COc1ncc(-c2cc3c(c(NC(=O)CN4CCN(C)CC4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: GHQPWRAUSPMZSY-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110delta/human recombinant full-length untagged 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 in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 475.57, ALogP 1.34, HBA 8, HBD 2, PSA 113.1, QED 0.62
Compound (SMILES): CC[C@H](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](CCCCC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: ZEIJEIXTXYCHRN-LENJMRGZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta2 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 1759.06
Compound (SMILES): Cc1ccc(-c2cc(NC(=O)c3ccc(O[C@H]4CCNC4)c(-c4ccc(F)c(F)c4)c3)ccc2O[C@H]2CCNC2)cc1.Cl.Cl
InChIKey: KQUWNOBZPYSBRU-OKOKNOAKSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal 6x-histidine tagged beta-catenin (138 to 686 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 /human BCL9 (350 to 375 residues) protein-protein interactions incubated for 1 hr by Alpha-screen assay
Measurement: Ki = 41400 nM (pChEMBL 4.380000114440918)
Descriptors: MW 569.65, ALogP 6.34, HBA 5, HBD 3, PSA 71.62, QED 0.23
Compound (SMILES): CC(C)(C)OC(=O)CCS[C@H]1[C@@H](C(=O)O)[C@H](c2ccc(Cl)cc2)N(S(=O)(=O)c2ccccc2)[C@@H]1CC1CCCC1
InChIKey: BBRWWPRLRDFDEK-CPKBAGSISA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of rat recombinant FTase alpha/beta expressed in Escherichia coli using K-Ras4B as a substrate as and [3H]farnesyl pyrophosphate incubated for 30 mins by scintillation counting assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 608.22, ALogP 6.57, HBA 6, HBD 1, PSA 100.98, QED 0.3
Compound (SMILES): O=C1Nc2ccc(F)cc2/C1=N/NC(=O)c1cc2cc([N+](=O)[O-])ccc2o1
InChIKey: PSRVACAMSQGNSZ-UHFFFAOYSA-N
Target: DNA gyrase subunit A/DNA gyrase subunit B (PROTEIN COMPLEX), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WG47
Assay: Inhibition of Mycobacterium tuberculosis H37Rv DNA gyrase A/B expressed in Escherichia coli assessed as reduction in supercoiling of relaxed pBR322 DNA substrate measured after 60 mins by ethidium bromide staining based agarose gel electrophoresis method
Measurement: IC50 >= 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 368.28, ALogP 2.57, HBA 6, HBD 2, PSA 126.84, QED 0.54
Compound (SMILES): Cc1nc(NC(C)c2ccc(-c3ccccc3CN(C)C)s2)c2cc(N3CCN(Cc4cccnc4)CC3)ncc2n1
InChIKey: FMINKASOYJNCMS-UHFFFAOYSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of human N-terminal GST-tagged K-RasG12C mutant/human N-terminal His-tagged SOS1 preincubated for 2 mis followed by SOS1 addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 578.79, ALogP 6.01, HBA 9, HBD 1, PSA 73.31, QED 0.23
Compound (SMILES): CCCCCc1ccc2cc(C(=O)O)ccc2c1
InChIKey: VKNDODSBNIPGNL-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Positive allosteric modulation of rat GluN1/GluN2A expressed in Xenopus laevis oocytes assessed as potentiation of L-glutamate/glycine-induced current response at holding potential -60 mV by two-electrode voltage clamp method
Measurement: EC50 = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 242.32, ALogP 4.27, HBA 1, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): FC(F)(F)c1cc(NC(=S)NCc2ccccc2)cc(C(F)(F)F)c1
InChIKey: PIQMVCPITQIXGJ-UHFFFAOYSA-N
Target: c-Myc/Max (PROTEIN COMPLEX), Homo sapiens
UniProt: P01106
Assay: Inhibition of Myc-Max (unknown origin) expressed in human LNCAP cells assessed as reduction in transcriptional activity after 1 day by luciferase reporter gene assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 378.34, ALogP 5.21, HBA 1, HBD 2, PSA 24.06, QED 0.57
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)c2ccc(cc2)-c2cccc3c(c[nH]c23)C[C@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: AOYMGAOYZZQSSW-XJYHXZFBSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human vitronectin binding to human integrin alphavbeta3 receptor after 1 hr by ELISA
Measurement: IC50 = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 780.84, ALogP -0.47, HBA 8, HBD 11, PSA 303.58, QED 0.04
Compound (SMILES): COc1cccc(N2C(=O)COc3ccc(-c4ccc(O)cc4)cc32)c1
InChIKey: LEWLFGLUQJDFOC-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kalpha (1 to 1068 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 347.37, ALogP 4.12, HBA 4, HBD 1, PSA 59, QED 0.77
Compound (SMILES): Nc1n[nH]c2cc(-c3ccc(C(=O)NCCNC(=O)c4ccc(Cl)c(C(F)(F)F)c4)cc3)ccc12
InChIKey: FZXLZZAXHCHSEG-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type BCR/ABL (unknown origin) measured after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 501.9, ALogP 4.64, HBA 4, HBD 4, PSA 112.9, QED 0.29
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4c5c(nn4C4CCC4)CCCC5)n3)cc2F)cn1
InChIKey: BFZOWFDWBMRNCP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 448.57, ALogP 5.99, HBA 7, HBD 1, PSA 60.56, QED 0.41
Compound (SMILES): Cc1n[nH]c(C)c1Oc1c(O)cc(O)c2c(=O)cc(-c3ccc(N4CCNCC4)cc3)oc12
InChIKey: ULAWEOWOXLQMRH-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human CDK9/cyclin-T1 using YSPTSPSYSPTSPSYSPTSPKKK peptide as substrate after 2 hrs by [gamma-33P]-ATP assay
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 448.48, ALogP 3.41, HBA 8, HBD 4, PSA 123.85, QED 0.37
Compound (SMILES): Nc1n[nH]c2cc(-c3ccc(C(=O)N4CCN(C(=O)c5ccc(F)cc5)CC4)cc3)ccc12
InChIKey: KUKLFDNMJFSFJI-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type BCR/ABL (unknown origin) measured after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 443.48, ALogP 3.55, HBA 4, HBD 2, PSA 95.32, QED 0.51
Compound (SMILES): CN(C)C/C=C/C(=O)N1CCC(NC(=O)c2n[nH]cc2NC(=O)c2c(Cl)cccc2Cl)CC1.O=C(O)C(F)(F)F
InChIKey: HOUOGZKOGYRFRZ-KQGICBIGSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: O94921
Assay: Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 493.4, ALogP 2.81, HBA 5, HBD 3, PSA 110.43, QED 0.51
Compound (SMILES): CNC(=O)c1cnc(Nc2cc(C)c(F)cn2)cc1Nc1cccc(C(=O)NC)c1OC
InChIKey: SBPWEKRYHXEQJA-UHFFFAOYSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/TYK2 in human Kit225 T cells assessed as inhibition of STAT phosphorylation by luciferase reporter assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 438.46, ALogP 3.14, HBA 7, HBD 4, PSA 117.27, QED 0.45
Compound (SMILES): CC[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: UPJSPVUFOOUJHO-SNUITSNISA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2B receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by IonWork two-electrode voltage clamp method
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 402.66, ALogP 6.5, HBA 2, HBD 2, PSA 40.46, QED 0.52
Compound (SMILES): CC[C@H](Nc1ncnc2c1nc(-c1cnn(CC)c1C)n2C)C(=O)N1CCOCC1
InChIKey: JOGPRNUVXBOPNQ-HNNXBMFYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110alpha/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 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 412.5, ALogP 1.6, HBA 9, HBD 1, PSA 102.99, QED 0.66
Compound (SMILES): CNc1nccc(N2CC[C@H](NC(=O)Nc3cccc(OC)c3)C2)n1
InChIKey: YOQBLJFNTOYYDV-ZDUSSCGKSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Displacement of tracer236 from full-length His-tagged CDK8/cyclin C (unknown origin) incubated for 1 hr by TR-FRET analysis
Measurement: IC50 = 3619 nM (pChEMBL 5.440000057220459)
Descriptors: MW 342.4, ALogP 1.93, HBA 6, HBD 3, PSA 91.41, QED 0.77
Compound (SMILES): COc1ccc(N2C(=O)COc3ccc(-c4cccc(NS(=O)(=O)c5ccc(F)cc5)c4)cc32)cc1
InChIKey: FYYWCVJKKQZRIL-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kalpha (1 to 1068 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 504.54, ALogP 5.36, HBA 5, HBD 1, PSA 84.94, QED 0.38
Compound (SMILES): CCN(CC)C(=O)Oc1ccc(C(=O)Nc2cccc(CCNS(=O)(=O)c3ccc(F)c(Cl)c3)c2)cc1
InChIKey: IYRWKZBOHCLUDG-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Negative allosteric modulation of recombinant rat GluN1/GluN2C expressed in Xenopus laevis oocytes assessed as inhibition of glutamate/glycine-induced current response at -40 mV holding potential by two-electrode voltage clamp method
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 548.04, ALogP 5.09, HBA 5, HBD 2, PSA 104.81, QED 0.37
Compound (SMILES): FCCCOc1cccc(-c2cn([C@H]3CN4CCC3CC4)nn2)c1
InChIKey: GGPOGZSZLWNUEK-SFHVURJKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from human alpha4beta2 nAChR transfected in HEK293 cell membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 9010 nM (pChEMBL 5.039999961853027)
Descriptors: MW 330.41, ALogP 2.95, HBA 5, HBD 0, PSA 43.18, QED 0.76
Compound (SMILES): O=C(CCCl)Nc1ccc2[nH]nc(-c3ccc4c(ccn4CCO)c3)c2c1
InChIKey: LZXGLMJBJQSZFO-UHFFFAOYSA-N
Target: Toll-like receptor 4/Ly96 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9JHF9
Assay: Inhibition of MD2-TLR4 protein-protein interaction in ICR mouse peritoneal macrophages assessed as reduction in LPS-induced TNFalpha production preincubated for 2 hrs followed by LPS-stimulation and measured after 22 hrs by ELISA
Measurement: IC50 = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 382.85, ALogP 3.74, HBA 4, HBD 3, PSA 82.94, QED 0.44
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)NCCCN=C=S)cc3O)nc2n1C1CCCC1
InChIKey: AUXDELXCOZGQCB-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant full-length human CDK9/cyclinT1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC peptide as substrate measured after 40 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 507.62, ALogP 3.92, HBA 9, HBD 3, PSA 124.74, QED 0.17
Compound (SMILES): Cc1cc(C)n(-c2cccc([C@H](CC(=O)[O-])C[N@@+]3(C)CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)n1
InChIKey: BXOSGYRJKCYDLH-YAYCEGLDSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of integrin alphavbeta6 (unknown origin) by radioligand binding assay
Measurement: Ki = 0.1072 nM (pChEMBL 9.970000267028809)
Descriptors: MW 501.68, ALogP 3.57, HBA 6, HBD 1, PSA 82.87, QED 0.45
Compound (SMILES): Cc1cc(-c2c(NC(=O)CC(C)(C)C)nn3cccnc23)ccc1F
InChIKey: PYEHYDKNUGOGSB-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43526
Assay: Agonist activity at human KCNQ2/3 expressed in HEK293 cells by FLIPR based thallium influx assay
Measurement: EC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 340.4, ALogP 4.22, HBA 4, HBD 1, PSA 59.29, QED 0.78
Compound (SMILES): C[C@H](Nc1ncnc2[nH]cnc12)C1=Nc2cccc(Cl)c2S(=O)(=O)N1c1ccccc1
InChIKey: XIKOUZAURDUGPE-LBPRGKRZSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of His-tagged recombinant human PI3K p110delta/p85alpha using lipid substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 453.92, ALogP 3.75, HBA 7, HBD 2, PSA 116.23, QED 0.49
Compound (SMILES): O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccc2c(c1)CCN(C(=O)c1ccc(Br)cc1)C2
InChIKey: VFSOQQVDAIJQES-MHZLTWQESA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues)/human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using H4 peptide as substrate preincubated for 15 mins followed by substrate and [3H]SAM addition and measured after 1 hr by scintillation counting method
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 548.48, ALogP 3.8, HBA 4, HBD 2, PSA 72.88, QED 0.49
Compound (SMILES): O=C1COc2ccc(-c3cnc4ccccc4c3)cc2N1C1CC1
InChIKey: YAWXPDKBKLGHRG-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kalpha (1 to 1068 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 316.36, ALogP 3.79, HBA 3, HBD 0, PSA 42.43, QED 0.72
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4c5c(nn4C4CCCC4)CCCC5)n3)cc2F)cn1
InChIKey: GLZJFIVMHISUSH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 462.6, ALogP 6.38, HBA 7, HBD 1, PSA 60.56, QED 0.37
Compound (SMILES): C/C=C/C(=O)Nc1ccc(CN2CC[C@@H](NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cccc3Cl)C2)cc1.O=C(O)C(F)(F)F
InChIKey: XBZROHKCYAOGPR-HESVPAKGSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: O94921
Assay: Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay
Measurement: IC50 = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 541.44, ALogP 4.49, HBA 5, HBD 4, PSA 119.22, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2cc(N3CCCC[C@H]3CCO)nc3c(CC)cnn23)c1
InChIKey: CDCHESFKYUNJPV-FQEVSTJZSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Competitive irreversible inhibition of CDK2/cyclin E (unknown origin)
Measurement: IC50 = 932 nM (pChEMBL 6.03000020980835)
Descriptors: MW 434.54, ALogP 3.9, HBA 7, HBD 3, PSA 94.79, QED 0.47
Compound (SMILES): COc1c(C#N)ccc2[nH]c(-c3cn4c(n3)C(C(C)c3ccc(F)cc3)OCC4)cc12
InChIKey: PZXMKCPRRHWSHY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human SKNBE2 cells expressing human APP695 assessed as increase in Abeta38 levels incubated for 18 hrs by sandwich ELISA
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 416.46, ALogP 4.93, HBA 5, HBD 1, PSA 75.86, QED 0.51
Compound (SMILES): COc1ncc(-c2cc3c(c(NC(=O)CN4CCC(C(C)(C)O)CC4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: QNNSHVXLMOSKGX-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110alpha/human recombinant full-length untagged 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 in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 518.64, ALogP 2.58, HBA 8, HBD 3, PSA 130.09, QED 0.49
Compound (SMILES): C[C@@H]1CCCCn2ncc(-c3nc(Nc4ccc(C5CCN(C)CC5)cn4)ncc3F)c21
InChIKey: JOVKYDBJPWDSPA-MRXNPFEDSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of human full length GST-tagged CDK6 (1 to 326(end) amino acids)/Cyclin D3 (1 to 292(end) amino acids) expressed in baculovirus expression system assessed as inhibition constant using Ulight-4E-BP1 as substrate preincubated for 30 mins followed by substrate addition and incubated for 90 mins by TR-FRET assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 435.55, ALogP 4.71, HBA 7, HBD 1, PSA 71.76, QED 0.64
Compound (SMILES): Br.N#Cc1ccccc1-c1ccc(CN2C3=NCCCN3c3ccccc32)cc1
InChIKey: XPQFQYWKEKXYTE-UHFFFAOYSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Activation of C-terminal His tagged human recombinant full length AMPK alpha1/beta1/gamma1 expressed in baculovirus infected Sf9 cells using SAMS peptide as substrate incubated for 60 mins by ADP-Glo luminescence assay
Measurement: EC50 = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 364.45, ALogP 4.81, HBA 4, HBD 0, PSA 42.63, QED 0.67
Compound (SMILES): C[C@H](Nc1cc(F)c(S(=O)(=O)Nc2cscn2)c(F)c1)c1ccccc1F
InChIKey: KTUKIQYULOKPOV-JTQLQIEISA-N
Target: SCN1A/SCN1B (PROTEIN COMPLEX), Homo sapiens
UniProt: P35498
Assay: Inhibition of recombinant human full length Nav1.1 co-expressed with human SCN1B in HEK293 cells measured after 20 mins at -45 mV holding potential by whole cell patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.45, ALogP 4.53, HBA 5, HBD 2, PSA 71.09, QED 0.62
Compound (SMILES): COc1ncc(-c2cc3c(c(NC(=O)C[C@@H]4C[C@@H](C)O[C@@H](C)C4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: FWSGJUFPPIXYSZ-MUJYYYPQSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110alpha/human recombinant full-length untagged 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 in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 489.59, ALogP 3.69, HBA 7, HBD 2, PSA 115.85, QED 0.61
Compound (SMILES): COc1ncc(-c2cc3c(c(NC(=O)CN4CCN(C)CC4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: GHQPWRAUSPMZSY-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110alpha/human recombinant full-length untagged 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 in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 475.57, ALogP 1.34, HBA 8, HBD 2, PSA 113.1, QED 0.62
Compound (SMILES): CC[C@H](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](CCCCC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: ZEIJEIXTXYCHRN-LENJMRGZSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha6alpha3beta2beta3 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 58.2 nM (pChEMBL 7.239999771118164)
Descriptors: MW 1759.06
Compound (SMILES): O=C(Cn1ccc2ncc(-c3ccc(F)c(C(F)F)c3)cc21)N1CCC1
InChIKey: PHEQYRFWXXPUFW-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Negative allosteric modulation of recombinant human GluN1a/GluN2B expressed in CHO-T-REx cells assessed as inhibition of glutamate/glycine-induced response preincubated for 5 mins followed by glutamate/glycine addition and measured after 5 mins by calcium 5 dye based FLIPR TETRA analysis
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 359.35, ALogP 4.01, HBA 3, HBD 0, PSA 38.13, QED 0.71
Compound (SMILES): Cc1ccc(-c2cc(NC(=O)c3ccc(O[C@H]4CCNC4)c(-c4ccc(F)c(F)c4)c3)ccc2O[C@H]2CCNC2)cc1.Cl.Cl
InChIKey: KQUWNOBZPYSBRU-OKOKNOAKSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of protein interaction between C-terminal 6x-histidine tagged full-length beta-catenin (1 to 781 residues) (unknown origin)/N-terminal biotinylated human BCL9 ( 350 to 375 residues) incubated for 1 hr by Alpha-screen competitive inhibition assay
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 569.65, ALogP 6.34, HBA 5, HBD 3, PSA 71.62, QED 0.23
Compound (SMILES): CC(C)(C)OC(=O)CCS[C@H]1[C@@H](C(=O)O)[C@H](c2ccc(Cl)cc2)N(S(=O)(=O)c2ccccc2)[C@@H]1CC1CCCC1
InChIKey: BBRWWPRLRDFDEK-CPKBAGSISA-N
Target: Geranylgeranyl transferase type-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92696
Assay: Inhibition of RabGGTase (unknown origin) using YPTI as substrate protein and [3H]geranylgeranyl pyrophosphate incubated for 20 mins by scintillation counting assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 608.22, ALogP 6.57, HBA 6, HBD 1, PSA 100.98, QED 0.3
Compound (SMILES): N#Cc1cnc(N)nc1N1CC[C@H]1c1nn2ccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: UOPPKPSZIRYWNN-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 measured after 80 mins by transcreener fluorescence polarization assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 418.85, ALogP 2.33, HBA 9, HBD 1, PSA 118.13, QED 0.54
Compound (SMILES): Cc1nc(NC(C)c2ccc(-c3ccccc3CN(C)C)s2)c2cc(N3CCN(Cc4cccnc4)CC3)ncc2n1
InChIKey: FMINKASOYJNCMS-UHFFFAOYSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of human N-terminal GST-tagged K-RasG12C mutant/human N-terminal His-tagged SOS1 preincubated for 2 mis followed by SOS1 addition and measured after 20 mins in presence of GDP-Dy647P1 by HTRF assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 578.79, ALogP 6.01, HBA 9, HBD 1, PSA 73.31, QED 0.23
Compound (SMILES): CCCCCc1ccc2cc(C(=O)O)ccc2c1
InChIKey: VKNDODSBNIPGNL-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of rat GluN1/GluN2D expressed in Xenopus laevis oocytes assessed as potentiation of L-glutamate/glycine-induced current response at holding potential -60 mV by two-electrode voltage clamp method
Measurement: EC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 242.32, ALogP 4.27, HBA 1, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)c2ccc(cc2)-c2cccc3c(c[nH]c23)C[C@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: AOYMGAOYZZQSSW-XJYHXZFBSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of human fibronectin binding to human integrin alpha5beta1 incubated for 1 hr by ELISA
Measurement: IC50 = 9287 nM (pChEMBL 5.03000020980835)
Descriptors: MW 780.84, ALogP -0.47, HBA 8, HBD 11, PSA 303.58, QED 0.04
Compound (SMILES): COc1cccc(N2C(=O)COc3ccc(-c4ccc(O)cc4)cc32)c1
InChIKey: LEWLFGLUQJDFOC-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kdelta (1 to 1044 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 347.37, ALogP 4.12, HBA 4, HBD 1, PSA 59, QED 0.77
Compound (SMILES): Nc1n[nH]c2cc(-c3ccc(C(=O)NCCNC(=O)c4ccc(Cl)c(C(F)(F)F)c4)cc3)ccc12
InChIKey: FZXLZZAXHCHSEG-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR/ABL T315I mutant (unknown origin) measured after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 501.9, ALogP 4.64, HBA 4, HBD 4, PSA 112.9, QED 0.29
Compound (SMILES): Cc1n[nH]c(C)c1Oc1c(O)cc(O)c2c(=O)cc(-c3ccc(N4CCNCC4)cc3)oc12
InChIKey: ULAWEOWOXLQMRH-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin-A2 using H1 histone as substrate after 2 hrs by [gamma-33P]-ATP assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 448.48, ALogP 3.41, HBA 8, HBD 4, PSA 123.85, QED 0.37
Compound (SMILES): Nc1n[nH]c2cc(-c3ccc(C(=O)N4CCN(C(=O)c5ccc(F)cc5)CC4)cc3)ccc12
InChIKey: KUKLFDNMJFSFJI-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR/ABL T315I mutant (unknown origin) measured after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 443.48, ALogP 3.55, HBA 4, HBD 2, PSA 95.32, QED 0.51
Compound (SMILES): CC[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: UPJSPVUFOOUJHO-SNUITSNISA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2A receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by IonWork two-electrode voltage clamp method
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 402.66, ALogP 6.5, HBA 2, HBD 2, PSA 40.46, QED 0.52
Compound (SMILES): CC[C@H](Nc1ncnc2c1nc(-c1cnn(CC)c1C)n2C)C(=O)N1CCOCC1
InChIKey: JOGPRNUVXBOPNQ-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 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 412.5, ALogP 1.6, HBA 9, HBD 1, PSA 102.99, QED 0.66
Compound (SMILES): COc1ccc(N2C(=O)COc3ccc(-c4cccc(NS(=O)(=O)c5ccc(F)cc5)c4)cc32)cc1
InChIKey: FYYWCVJKKQZRIL-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kdelta (1 to 1044 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 504.54, ALogP 5.36, HBA 5, HBD 1, PSA 84.94, QED 0.38
Compound (SMILES): CCN(CC)C(=O)Oc1ccc(C(=O)Nc2cccc(CCNS(=O)(=O)c3ccc(F)c(Cl)c3)c2)cc1
InChIKey: IYRWKZBOHCLUDG-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Negative allosteric modulation of recombinant rat GluN1/GluN2D expressed in Xenopus laevis oocytes assessed as inhibition of glutamate/glycine-induced current response at -40 mV holding potential by two-electrode voltage clamp method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 548.04, ALogP 5.09, HBA 5, HBD 2, PSA 104.81, QED 0.37
Compound (SMILES): FCCCOc1cccc(-c2cn([C@H]3CN4CCC3CC4)nn2)c1
InChIKey: GGPOGZSZLWNUEK-SFHVURJKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR transfected in HEK293 cell membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 1628 nM (pChEMBL 5.789999961853027)
Descriptors: MW 330.41, ALogP 2.95, HBA 5, HBD 0, PSA 43.18, QED 0.76
Compound (SMILES): O=C(CCCl)Nc1ccc2[nH]nc(-c3ccc4c(ccn4CCO)c3)c2c1
InChIKey: LZXGLMJBJQSZFO-UHFFFAOYSA-N
Target: Toll-like receptor 4/Ly96 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9JHF9
Assay: Inhibition of MD2-TLR4 protein-protein interaction in ICR mouse peritoneal macrophages assessed as reduction in LPS-induced IL-6 production preincubated for 2 hrs followed by LPS-stimulation and measured after 22 hrs by ELISA
Measurement: IC50 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 382.85, ALogP 3.74, HBA 4, HBD 3, PSA 82.94, QED 0.44
Compound (SMILES): Cc1cc(C)n(-c2cccc([C@H](CC(=O)[O-])C[N@@+]3(C)CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)n1
InChIKey: BXOSGYRJKCYDLH-YAYCEGLDSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alphavbeta1 (unknown origin) expressed in human A549 cells assessed as reduction in cell adhesion to GST-LAP1 (242 to 252 amino acids) incubated for 30 mins by fluorescent probe BCECF-AM based fluorescence assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 501.68, ALogP 3.57, HBA 6, HBD 1, PSA 82.87, QED 0.45
Compound (SMILES): C[C@H](Nc1ncnc2[nH]cnc12)C1=Nc2cccc(Cl)c2S(=O)(=O)N1c1ccccc1
InChIKey: XIKOUZAURDUGPE-LBPRGKRZSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of His-tagged recombinant human full length PI3K p110alpha/p85alpha expressed in baculovirus expression system using lipid substrate incubated for 60 mins by kinase-Glo reagent based luminescence assay
Measurement: IC50 = 3637 nM (pChEMBL 5.440000057220459)
Descriptors: MW 453.92, ALogP 3.75, HBA 7, HBD 2, PSA 116.23, QED 0.49
Compound (SMILES): O=C1COc2ccc(-c3cnc4ccccc4c3)cc2N1C1CC1
InChIKey: YAWXPDKBKLGHRG-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kdelta (1 to 1044 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 316.36, ALogP 3.79, HBA 3, HBD 0, PSA 42.43, QED 0.72
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1O[C@@H]2COP(=O)([O-])O[C@H]2[C@H]1O.[Na+]
InChIKey: CPVKEMPANUKIKS-DQSPBIHISA-M
Target: CNGA2/CNGA4/CNGB1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q64359
Assay: Activation of recombinant rat CNGA2/CNGA4/CNGB1b heterotetramer expressed in Xenopus laevis oocyte assessed as increase in current amplitude by patch-clamp electrophysiology method
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 328.22, ALogP -0.21, HBA 9, HBD 3, PSA 141.95, QED 0.61
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2cc(N3CCCC[C@H]3CCO)nc3c(CC)cnn23)c1
InChIKey: CDCHESFKYUNJPV-FQEVSTJZSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Competitive irreversible inhibition of CDK9/cyclin T (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 434.54, ALogP 3.9, HBA 7, HBD 3, PSA 94.79, QED 0.47
Compound (SMILES): COc1ncc(-c2cc3c(c(NC(=O)CN4CCC(C(C)(C)O)CC4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: QNNSHVXLMOSKGX-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/human recombinant full-length untagged 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 in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 518.64, ALogP 2.58, HBA 8, HBD 3, PSA 130.09, QED 0.49
Compound (SMILES): C[C@@H]1CCCCn2ncc(-c3nc(Nc4ccc(C5CCN(C)CC5)cn4)ncc3F)c21
InChIKey: JOVKYDBJPWDSPA-MRXNPFEDSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human recombinant full length GST-tagged CDK1/Cyclin A2 expressed in sf9 insect cells assessed as inhibition constant using Ulight-4E-BP1 as substrate preincubated for 30 mins followed by substrate addition and incubated for 90 mins by TR-FRET assay
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 435.55, ALogP 4.71, HBA 7, HBD 1, PSA 71.76, QED 0.64
Compound (SMILES): C[C@H](Nc1cc(F)c(S(=O)(=O)Nc2cscn2)c(F)c1)c1ccccc1F
InChIKey: KTUKIQYULOKPOV-JTQLQIEISA-N
Target: SCN5A/SCN1B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14524
Assay: Inhibition of recombinant human full length Nav1.5 co-expressed with human SCN1B in HEK293 cells measured after 20 mins at -60 mV holding potential by whole cell patch clamp assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 413.45, ALogP 4.53, HBA 5, HBD 2, PSA 71.09, QED 0.62
Compound (SMILES): COc1ncc(-c2cc3c(c(NC(=O)C[C@@H]4C[C@@H](C)O[C@@H](C)C4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: FWSGJUFPPIXYSZ-MUJYYYPQSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/human recombinant full-length untagged 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 in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 489.59, ALogP 3.69, HBA 7, HBD 2, PSA 115.85, QED 0.61
Compound (SMILES): COc1ncc(-c2cc3c(c(NC(=O)CN4CCN(C)CC4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: GHQPWRAUSPMZSY-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/human recombinant full-length untagged 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 in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 475.57, ALogP 1.34, HBA 8, HBD 2, PSA 113.1, QED 0.62
Compound (SMILES): CC[C@H](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](CCCCC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: ZEIJEIXTXYCHRN-LENJMRGZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha3beta4 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 1759.06
Compound (SMILES): Cc1nc(NC(C)c2ccc(-c3ccccc3CN(C)C)s2)c2cc(N3CCN(Cc4cccnc4)CC3)ncc2n1
InChIKey: FMINKASOYJNCMS-UHFFFAOYSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of human N-terminal GST-tagged K-RasG12C mutant/human N-terminal His-tagged SOS1 preincubated for 2 mis followed by SOS1 addition and measured after 10 mins in presence of EDA-GTP-Dy647P1 by HTRF assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 578.79, ALogP 6.01, HBA 9, HBD 1, PSA 73.31, QED 0.23