lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)Oc1ccc(OCC2c3ccc(OC(C)C)cc3CCN2C(=S)c2cccc(F)c2)cc1
InChIKey: AESVFUOYHRLWNC-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2C receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 493.64, ALogP 6.75, HBA 4, HBD 0, PSA 30.93, QED 0.32
Compound (SMILES): COc1cc2c(cc1OCc1ccccc1)CCN(C)C2
InChIKey: AOTCQDVTCSQOEW-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q8R493
Assay: Antagonist activity at mouse alpha4beta2 nAChR expressed in HEK293 cells assessed as inhibition of (S)-nicotine-induced current response measured up to 90 secs by FMP assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 283.37, ALogP 3.26, HBA 3, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): Cc1cnn(CC(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@](C)(O)CC[C@@H]5[C@H]4CC[C@]23C)n1
InChIKey: DKCZHEWSLPBXCX-DZXZBOGNSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta3/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Positive allosteric modulation of GABAA receptor alpha4beta3delta (unknown origin) expressed in CHO cells assessed as potentiation of GABA-mediated increase in channel current under holding potential at -80 mV preincubated for 30 secs followed by GABA stimulation for 2 secs by manual patch clamp assay
Measurement: EC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 399.58, ALogP 4.18, HBA 5, HBD 1, PSA 68.01, QED 0.83
Compound (SMILES): Cc1nc(NC2CCCC2)sc1-c1nc(Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cn2)ncc1F
InChIKey: HDKIHQOXUMCGPU-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/cyclin D3 (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 532.67, ALogP 3.62, HBA 10, HBD 2, PSA 116.24, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3cc[nH]c3n2)cc1
InChIKey: NJZMZGLYZQNCHS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of recombinant human full-length C-terminal His6-tagged Cdk7/recombinant human full-length Cyclin H expressed in baculovirus infected Sf21 insect cells
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 401.49, ALogP 3.31, HBA 6, HBD 3, PSA 122.99, QED 0.58
Compound (SMILES): COc1ccc2ncc(-c3ccnc([S+](C)[O-])n3)n2n1
InChIKey: DRJPJGLJJAOLKO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.32, ALogP 0.93, HBA 7, HBD 0, PSA 88.26, QED 0.53
Compound (SMILES): N=C1NC[C@H](Cc2ccc(O)cc2)N1CCc1cccnc1
InChIKey: LMPPCWYYDZRXBJ-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK cell membranes after 2 hrs
Measurement: Ki = 1606 nM (pChEMBL 5.789999961853027)
Descriptors: MW 296.37, ALogP 1.78, HBA 3, HBD 3, PSA 72.24, QED 0.79
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3ccnc(S(C)(=O)=O)n3)n2n1
InChIKey: RWVARJSWZIIHSJ-JTQLQIEISA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.42, ALogP 0.77, HBA 9, HBD 2, PSA 122.37, QED 0.62
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCSC)NC(=O)[C@H](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)C)C(=O)N2
InChIKey: BVJNDGHKNAKDQJ-MAIMLSHVSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha6/alpha3beta4 nACHR expressed in xenopous laevis oocyte assessed as inhibition of ACh induced channel current after 5 mins at -70 mV holding potential by two electrode voltage clamp method
Measurement: IC50 = 33.9 nM (pChEMBL 7.46999979019165)
Descriptors: MW 1503.84
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cc4ccccc4[nH]3)n2n1
InChIKey: CQZSVQKINMHLBO-ZDUSSCGKSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 321.38, ALogP 3.06, HBA 5, HBD 3, PSA 78.24, QED 0.53
Compound (SMILES): O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(NC2COC2)ncn1
InChIKey: ZKXZLIFRWWKZRY-KRWDZBQOSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of human PRMT5/MEP50 assessed as reduction in methyltransferase activity using histone 4 peptide as substrate in presence of [3H]SAM incubated for 30 mins
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 383.45, ALogP 0.44, HBA 7, HBD 3, PSA 99.61, QED 0.64
Compound (SMILES): NC(=O)c1ccc(Oc2sc(C(N)=O)c3c2-c2sncc2CC3)cn1
InChIKey: FWXRRJODQJLGKY-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of kinase tracer-236 binding to GST-tagged CDK8/CyclinC (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 372.43, ALogP 2.36, HBA 7, HBD 2, PSA 121.19, QED 0.73
Compound (SMILES): COc1cc(-c2nc3ccccc3c(=O)[nH]2)ccc1OS(C)(=O)=O
InChIKey: NPVBHWSQIGVFRG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of recombinant human N-terminal GST/His6-tagged CDK1 (M1 to M297 residues)/CyclinB1 (M1 to V433 residues) expressed in Sf9 insect cells using RBCTF as substrate measured after 1 hr by ADP-glo luminescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 346.36, ALogP 1.94, HBA 6, HBD 1, PSA 98.35, QED 0.73
Compound (SMILES): Cn1nc(-c2cnc(N)c(-c3cnn(C(N)=O)c3)n2)nc1C1(c2ccccc2)CC1
InChIKey: FIICMSQLNYXQBM-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human His6-tagged PI3K p110alpha/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 401.43, ALogP 1.72, HBA 9, HBD 2, PSA 143.42, QED 0.53
Compound (SMILES): Cc1cnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)nc1
InChIKey: WLGQGEYGXRJBAV-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha4beta2 nAChR (unknown origin) assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.34, ALogP 1.05, HBA 6, HBD 1, PSA 62.64, QED 0.83
Compound (SMILES): Nc1nc(N)c(Cl)c(N[C@H](c2nc3c(Cl)cc(F)cc3c(=O)n2-c2cc[nH]n2)C2CC2)n1
InChIKey: CGUWYITUQXKHQQ-ZDUSSCGKSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human full length PI3K p110delta/p85 alpha using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 476.3, ALogP 3.07, HBA 9, HBD 4, PSA 153.42, QED 0.34
Compound (SMILES): CCOc1ccc(OCC2c3ccc(OC(C)C)cc3CCN2C(=S)c2cccc(Br)c2)cc1
InChIKey: LUBQRVDDLIHPOY-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2D receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 540.52, ALogP 6.99, HBA 4, HBD 0, PSA 30.93, QED 0.29
Compound (SMILES): Cc1nc(NC2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCC(N)CC3)cn2)n1
InChIKey: SHEPFXMPLORKLW-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 450.62, ALogP 4.33, HBA 9, HBD 3, PSA 104.88, QED 0.51
Compound (SMILES): Clc1cccc(-c2cnc3ccc(Cl)nn23)c1
InChIKey: OEQGSMAROCJMFY-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in insect cells using CDK7/9-tide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 264.12, ALogP 3.7, HBA 3, HBD 0, PSA 30.19, QED 0.67
Compound (SMILES): CNc1ccc(Oc2sc(C(N)=O)c3c2-c2sncc2CC3)cn1
InChIKey: LFUBEMFSRYUGLW-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of kinase tracer-236 binding to GST-tagged CDK8/CyclinC (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 358.45, ALogP 3.3, HBA 7, HBD 2, PSA 90.13, QED 0.75
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(NC(C)=O)c3)n2n1
InChIKey: YGXHQYJKJUFSJI-AWEZNQCLSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in insect cells using CDK7/9-tide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 339.4, ALogP 2.54, HBA 6, HBD 3, PSA 91.55, QED 0.64
Compound (SMILES): Cn1nc(-c2cnc(N)c(-n3nnc4ccccc43)n2)nc1C1(c2ccccc2)CC1
InChIKey: XOIZTLBSABIUDC-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human His6-tagged PI3K p110alpha/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 409.46, ALogP 2.67, HBA 9, HBD 1, PSA 113.22, QED 0.49
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3ncnc4ccsc34)cc2)CC1
InChIKey: NPLHHQHEODJUBY-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/Cyclin A1 using histone H1 as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 9.32 nM (pChEMBL 8.029999732971191)
Descriptors: MW 448.56, ALogP 3.16, HBA 8, HBD 3, PSA 102.07, QED 0.42
Compound (SMILES): NC(=O)c1sc(Oc2ccccn2)c2c1CCc1cnsc1-2
InChIKey: VVABWBULVNCYQT-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of kinase tracer-236 binding to GST-tagged CDK8/CyclinC (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 329.41, ALogP 3.26, HBA 6, HBD 1, PSA 78.1, QED 0.8
Compound (SMILES): Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCN(CCN5CCOCC5)CC4)c3)c(=O)n12
InChIKey: GYCJIBKTQHKMIU-QHCPKHFHSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human His6-tagged PI3K p110beta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 613.79, ALogP 3.2, HBA 12, HBD 2, PSA 128.05, QED 0.29
Compound (SMILES): CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccc(O)cc1
InChIKey: ZJHXCPWCSKNJTI-HNNXBMFYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human full length PI3K p110delta/p85 alpha using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 431.43, ALogP 3.46, HBA 8, HBD 3, PSA 121.61, QED 0.39
Compound (SMILES): CCOc1ccc(OCC2c3ccc(OC(C)C)cc3CCN2C(=O)c2ccc(F)c(F)c2)cc1
InChIKey: GFNCAYZZTKVWKQ-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2D receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 481.54, ALogP 5.97, HBA 4, HBD 0, PSA 48, QED 0.4
Compound (SMILES): Cn1nc(-c2cnc(N)c(-c3cc[nH]n3)n2)nc1C1(c2ccccc2)CC1
InChIKey: HZUCSTVIHPFOIC-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human His6-tagged PI3K p110alpha/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.41, ALogP 2.32, HBA 7, HBD 2, PSA 111.19, QED 0.58
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccn1)=NCc1c(-c3cnco3)ncn1-2
InChIKey: KNCUEWYWBUIFTQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Modulation of recombinant human GABA alpha2beta3gamma2 receptor expressed in HEK293 cells assessed as change in GABA-induced current at -80 mV holding potential preincubated for 3 mins followed by co-administration of GABA by electrophysiology method
Measurement: EC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 351.37, ALogP 3.25, HBA 6, HBD 0, PSA 69.1, QED 0.52
Compound (SMILES): Cc1ccc(Oc2sc(C(N)=O)c3c2-c2sncc2CC3)cn1
InChIKey: CDVRWNCFJKEAKY-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of kinase tracer-236 binding to GST-tagged CDK8/CyclinC (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 = 0.99 nM (pChEMBL 9)
Descriptors: MW 343.43, ALogP 3.56, HBA 6, HBD 1, PSA 78.1, QED 0.79
Compound (SMILES): CNC(=O)c1sc(SC)c2c1CCc1cnsc1-2
InChIKey: BAXXRIGYAIVSDC-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer-236 binding to GST-tagged CDK19/CyclinC (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 296.44, ALogP 3.05, HBA 5, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): C[C@H](c1nc(-c2cnc(N)c(-n3nnc4ccccc43)n2)nn1C)N1CCOCC1
InChIKey: FXHVFSHZRDKMCE-GFCCVEGCSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human His6-tagged PI3K p110alpha/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 406.45, ALogP 0.98, HBA 11, HBD 1, PSA 125.69, QED 0.53
Compound (SMILES): CC(C)Oc1ccc(OCC2c3ccc(OC(C)C)cc3CCN2C(=S)c2cccc(F)c2)cc1
InChIKey: AESVFUOYHRLWNC-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2D receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 493.64, ALogP 6.75, HBA 4, HBD 0, PSA 30.93, QED 0.32
Compound (SMILES): Nc1ncc(-c2cn3c4c(nc3c(N3CCOCC3)n2)CCN(S(=O)(=O)c2ccc(F)cc2)C4)cn1
InChIKey: VKOFUHORKCWYQS-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of p110delta/p85alpha (unknown origin) using PIP2 as substrate by HTRF assay
Measurement: Ki = 43.5 nM (pChEMBL 7.360000133514404)
Descriptors: MW 510.56, ALogP 1.49, HBA 10, HBD 1, PSA 131.84, QED 0.43
Compound (SMILES): COc1cc2c(cc1OCc1ccccc1)CCN(C)C2
InChIKey: AOTCQDVTCSQOEW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as inhibition of (S)-nicotine-induced current response measured up to 90 secs by FMP assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 283.37, ALogP 3.26, HBA 3, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): Cc1nc(NC2CCCC2)sc1-c1nc(Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cn2)ncc1F
InChIKey: HDKIHQOXUMCGPU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 532.67, ALogP 3.62, HBA 10, HBD 2, PSA 116.24, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3cc[nH]c3n2)cc1
InChIKey: NJZMZGLYZQNCHS-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant human full-length C-terminal His6-tagged Cdk9/human full-length Cyclin T expressed in baculovirus infected Sf21 insect cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 401.49, ALogP 3.31, HBA 6, HBD 3, PSA 122.99, QED 0.58
Compound (SMILES): COc1ccc2ncc(-c3ccnc([S+](C)[O-])n3)n2n1
InChIKey: DRJPJGLJJAOLKO-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in insect cells using CDK7/9-tide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.32, ALogP 0.93, HBA 7, HBD 0, PSA 88.26, QED 0.53
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3ccnc(S(C)(=O)=O)n3)n2n1
InChIKey: RWVARJSWZIIHSJ-JTQLQIEISA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in insect cells using CDK7/9-tide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.42, ALogP 0.77, HBA 9, HBD 2, PSA 122.37, QED 0.62
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cc4ccccc4[nH]3)n2n1
InChIKey: CQZSVQKINMHLBO-ZDUSSCGKSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in insect cells using CDK7/9-tide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 321.38, ALogP 3.06, HBA 5, HBD 3, PSA 78.24, QED 0.53
Compound (SMILES): COc1cc(-c2nc3ccccc3c(=O)[nH]2)ccc1OS(C)(=O)=O
InChIKey: NPVBHWSQIGVFRG-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of N-terminal GST-HIS6 fusion protein tagged human full length CDK9 (M1 to F372 residues)/N-terminal HIS6-fused human Cyclin-T1 (M1 to K726 residues) expressed in Sf9 cells using RBCTF as substrate measured after 1 hr by ADP-glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.36, ALogP 1.94, HBA 6, HBD 1, PSA 98.35, QED 0.73
Compound (SMILES): Cn1nc(-c2cnc(N)c(-c3cnn(C(N)=O)c3)n2)nc1C1(c2ccccc2)CC1
InChIKey: FIICMSQLNYXQBM-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human His6-tagged PI3K p110beta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 401.43, ALogP 1.72, HBA 9, HBD 2, PSA 143.42, QED 0.53
Compound (SMILES): Cc1cnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)nc1
InChIKey: WLGQGEYGXRJBAV-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at alpha3beta4 nAChR (unknown origin) assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.34, ALogP 1.05, HBA 6, HBD 1, PSA 62.64, QED 0.83
Compound (SMILES): COC(=O)CCCCO/N=C1/C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54
InChIKey: LGGNLAFJHVCRSF-JMXFTUJVSA-N
Target: Glycine receptor (alpha-1/beta) (PROTEIN COMPLEX), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at recombinant human glycine receptor alpha 1 beta expressed in human tsA201 cells assessed as inhibition of glycine-induced receptor activation after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 1479.11 nM (pChEMBL 5.829999923706055)
Descriptors: MW 477.56, ALogP 2.42, HBA 7, HBD 0, PSA 80.67, QED 0.27
Compound (SMILES): Cc1nc(NC2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCC(N)CC3)cn2)n1
InChIKey: SHEPFXMPLORKLW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/cyclin B (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 450.62, ALogP 4.33, HBA 9, HBD 3, PSA 104.88, QED 0.51
Compound (SMILES): Cn1nc(-c2cnc(N)c(-n3nnc4ccccc43)n2)nc1C1(c2ccccc2)CC1
InChIKey: XOIZTLBSABIUDC-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human His6-tagged PI3K p110beta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 409.46, ALogP 2.67, HBA 9, HBD 1, PSA 113.22, QED 0.49
Compound (SMILES): Cn1nc(-c2cnc(N)c(-c3cc[nH]n3)n2)nc1C1(c2ccccc2)CC1
InChIKey: HZUCSTVIHPFOIC-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human His6-tagged PI3K p110beta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 358.41, ALogP 2.32, HBA 7, HBD 2, PSA 111.19, QED 0.58
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccn1)=NCc1c(-c3cnco3)ncn1-2
InChIKey: KNCUEWYWBUIFTQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Modulation of recombinant human GABA alpha3beta3gamma2 receptor expressed in HEK293 cells assessed as change in GABA-induced current at -80 mV holding potential preincubated for 3 mins followed by co-administration of GABA by electrophysiology method
Measurement: EC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 351.37, ALogP 3.25, HBA 6, HBD 0, PSA 69.1, QED 0.52
Compound (SMILES): C[C@H](c1nc(-c2cnc(N)c(-n3nnc4ccccc43)n2)nn1C)N1CCOCC1
InChIKey: FXHVFSHZRDKMCE-GFCCVEGCSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human His6-tagged PI3K p110beta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 406.45, ALogP 0.98, HBA 11, HBD 1, PSA 125.69, QED 0.53
Compound (SMILES): Nc1ncc(-c2cn3c4c(nc3c(N3CCOCC3)n2)CCN(S(=O)(=O)c2ccc(F)cc2)C4)cn1
InChIKey: VKOFUHORKCWYQS-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His-tagged p110alpha/p85alpha expressed in Spodoptera frugiperda insect cells using PIP2 as substrate by HTRF assay
Measurement: Ki = 2.55 nM (pChEMBL 8.59000015258789)
Descriptors: MW 510.56, ALogP 1.49, HBA 10, HBD 1, PSA 131.84, QED 0.43
Compound (SMILES): Cc1nc(NC2CCCC2)sc1-c1nc(Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cn2)ncc1F
InChIKey: HDKIHQOXUMCGPU-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 532.67, ALogP 3.62, HBA 10, HBD 2, PSA 116.24, QED 0.47
Compound (SMILES): Cc1c(COc2cc(F)c(CNC[C@@H](O)CC(=O)O)cc2F)cccc1-c1ccc2c(c1)OCCO2
InChIKey: UUBRFEROHJGRBO-FQEVSTJZSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PD-L1 interaction
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 499.51, ALogP 4.22, HBA 6, HBD 3, PSA 97.25, QED 0.38
Compound (SMILES): O=C(O)CCc1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: LJPFVFTWPCXJNK-UHFFFAOYSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54646
Assay: Agonist activity at human recombinant phosphorylated AMPK complex 7 alpha2/beta1/gamma1 expressed in baculovirus infected Sf21 cells assessed as phosphorylation of 5-FAM-labeled SAMS substrate preincubated for 30 mins in presence of AMPK activator followed by substrate addition measured after 60 mins
Measurement: EC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 259.09, ALogP 2.89, HBA 2, HBD 2, PSA 65.98, QED 0.89
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccn1)=NCc1c(-c3cnco3)ncn1-2
InChIKey: KNCUEWYWBUIFTQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity to human GABAA alpha3beta3gamma2 receptor expressed in HEK293 cells assessed as GABA-induced membrane potential change preincubated for 3 mins followed by addition of GABA measured after 3 mins by FLIPR assay
Measurement: EC50 = 937 nM (pChEMBL 6.03000020980835)
Descriptors: MW 351.37, ALogP 3.25, HBA 6, HBD 0, PSA 69.1, QED 0.52
Compound (SMILES): Cc1cnn(CC(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@](C)(O)CC[C@@H]5[C@H]4CC[C@]23C)n1
InChIKey: DKCZHEWSLPBXCX-DZXZBOGNSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Positive allosteric modulation of GABAA receptor alpha1beta2gamma2 (unknown origin) expressed in mouse LTK cells assessed as potentiation of GABA-mediated increase in channel current under holding potential at -80 mV preincubated for 30 secs followed by GABA stimulation for 2 secs by automated patch clamp assay
Measurement: EC50 = 1639 nM (pChEMBL 5.789999961853027)
Descriptors: MW 399.58, ALogP 4.18, HBA 5, HBD 1, PSA 68.01, QED 0.83
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCCSC)NC(=O)[C@H](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)C)C(=O)N2
InChIKey: XNHQSXCSYCWXDX-SNWZINOJSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P43143
Assay: Antagonist activity at rat alpha6/alpha3beta4 nACHR expressed in xenopous laevis oocyte assessed as inhibition of ACh induced channel current after 5 mins at -70 mV holding potential by two electrode voltage clamp method
Measurement: IC50 = 39.3 nM (pChEMBL 7.409999847412109)
Descriptors: MW 1487.85
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](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)C)C(=O)N2
InChIKey: FJGHRYWGHDHAQK-GHRODQMOSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P43143
Assay: Antagonist activity at rat alpha6/alpha3beta4 nACHR expressed in xenopous laevis oocyte assessed as inhibition of ACh induced channel current after 5 mins at -70 mV holding potential by two electrode voltage clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1429.7
Compound (SMILES): O=C(O)CCc1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: LJPFVFTWPCXJNK-UHFFFAOYSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Activation of CaMKK2-phosphorylated AMPK1 alpha1/beta1/gamma1 (unknown origin) using fluorescein-labeled SAMS peptide as substrate pretreated for 30 mins in presence of AMP followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 259.09, ALogP 2.89, HBA 2, HBD 2, PSA 65.98, QED 0.89
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccn1)=NCc1c(-c3cnco3)ncn1-2
InChIKey: KNCUEWYWBUIFTQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Binding affinity to human GABAA alpha1beta3gamma2 receptor expressed in HEK293 cells assessed as GABA-induced membrane potential change preincubated for 3 mins followed by addition of GABA measured after 3 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 351.37, ALogP 3.25, HBA 6, HBD 0, PSA 69.1, QED 0.52
Compound (SMILES): Cc1cnn(CC(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@](C)(O)CC[C@@H]5[C@H]4CC[C@]23C)n1
InChIKey: DKCZHEWSLPBXCX-DZXZBOGNSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta3/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48169
Assay: Positive allosteric modulation of GABAA receptor alpha4beta3delta (unknown origin) expressed in CHO cells assessed as potentiation of GABA-mediated increase in channel current under holding potential at -80 mV preincubated for 30 secs followed by GABA stimulation for 2 secs by manual patch clamp assay
Measurement: EC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 399.58, ALogP 4.18, HBA 5, HBD 1, PSA 68.01, QED 0.83
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCSC)NC(=O)[C@H](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)C)C(=O)N2
InChIKey: BVJNDGHKNAKDQJ-MAIMLSHVSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P43143
Assay: Antagonist activity at rat alpha6/alpha3beta4 nACHR expressed in xenopous laevis oocyte assessed as inhibition of ACh induced channel current after 5 mins at -70 mV holding potential by two electrode voltage clamp method
Measurement: IC50 = 33.9 nM (pChEMBL 7.46999979019165)
Descriptors: MW 1503.84
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccn1)=NCc1c(-c3cnco3)ncn1-2
InChIKey: KNCUEWYWBUIFTQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Modulation of recombinant human GABA alpha2beta3gamma2 receptor expressed in HEK293 cells assessed as change in GABA-induced current at -80 mV holding potential preincubated for 3 mins followed by co-administration of GABA by electrophysiology method
Measurement: EC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 351.37, ALogP 3.25, HBA 6, HBD 0, PSA 69.1, QED 0.52
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccn1)=NCc1c(-c3cnco3)ncn1-2
InChIKey: KNCUEWYWBUIFTQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Modulation of recombinant human GABA alpha3beta3gamma2 receptor expressed in HEK293 cells assessed as change in GABA-induced current at -80 mV holding potential preincubated for 3 mins followed by co-administration of GABA by electrophysiology method
Measurement: EC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 351.37, ALogP 3.25, HBA 6, HBD 0, PSA 69.1, QED 0.52
Compound (SMILES): CCCCCCCN1[C@@H]2CC[C@@H]1CC(c1cccc(C(N)=O)c1)C2
InChIKey: WFRDJXWKISASKT-WOJBJXKFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]DPN from guinea pig kappa opioid receptor expressed in CHOK1 cell membranes
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 328.5, ALogP 4.47, HBA 2, HBD 1, PSA 46.33, QED 0.72
Compound (SMILES): C[N+](C)(C)CCc1ccc2c(c1)OCC2.O=C[O-]
InChIKey: TUUQWYATKPCDKK-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methyl-scopolamine from human recombinant muscarinic M1 receptor expressed in CHO-FlpIn cells after 6 hrs by liquid scintillation counting method
Measurement: Ki = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 206.31, ALogP 1.87, HBA 1, HBD 0, PSA 9.23, QED 0.69
Compound (SMILES): CC(=O)N1CCN(c2ccc([C@H]3CN(C4CCc5cccc(F)c54)C[C@@H]3N(C)C)cc2)CC1
InChIKey: HONKOMBKMLYRBQ-XWYQMZBESA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to biotin labelled human EED (78 to 441 residues) by SPR assay
Measurement: Kd = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 450.6, ALogP 3.51, HBA 4, HBD 0, PSA 30.03, QED 0.71
Compound (SMILES): O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(NC2COC2)ncn1
InChIKey: ZKXZLIFRWWKZRY-KRWDZBQOSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
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 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.45, ALogP 0.44, HBA 7, HBD 3, PSA 99.61, QED 0.64
Compound (SMILES): Cc1ccc(S(=O)(=O)[O-])cc1.O=C(NCCCCN1CC[N+]2(CCOc3ccccc32)CC1)c1cc2ccccn2n1
InChIKey: XPGSJIUQAJGTDW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cell membranes
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 420.54, ALogP 2.56, HBA 5, HBD 1, PSA 58.87, QED 0.49
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2ccc(OC(F)(F)F)c(Cl)c2)NC(=O)c2cnn(-c3ccc(F)nc3)n2)CC1
InChIKey: BOVUCBVHLWEVEP-HNNXBMFYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using MFC as substrate by fluorescence assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 537.86, ALogP 2.87, HBA 8, HBD 2, PSA 134.82, QED 0.33
Compound (SMILES): C[C@H](OCc1ccccc1)[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)O)C1=O
InChIKey: ONZRANZHTRDWNP-IDISGSTGSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human KDAC8 after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 470.57, ALogP 5.1, HBA 4, HBD 1, PSA 79.2, QED 0.42
Compound (SMILES): Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIKey: NRGHCWQGTHPFTE-FVWCLLPLSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at recombinant human glycine receptor alpha 1 expressed in HEK293 cells assessed as inhibition of glycine-induced current at -50 mV holding potential by whole cell patch-clamp method
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 349.43, ALogP 1.67, HBA 4, HBD 1, PSA 58.8, QED 0.57
Compound (SMILES): Cc1ccc([Se][Se]c2ccc(C)cc2N)c(N)c1
InChIKey: YJFPJDBLZBDYJW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 2 pretreated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 370.22
Compound (SMILES): CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4cc[nH]n4)cc23)CC[C@]1(C)N
InChIKey: JZTQMNBRZRSEFE-BEFAXECRSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/JAK3 in human whole blood assessed as reduction in IL-2 induced IFN-gamma production after 18 hrs by ELISA
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 367.46, ALogP 2.14, HBA 6, HBD 4, PSA 127.12, QED 0.56
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1c(F)c(F)c(F)c(F)c1F)C(=O)O
InChIKey: JSRDFWNYGOLQRY-HJNJIHEWSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist activity at mGlu4 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 363.17, ALogP 1.45, HBA 4, HBD 4, PSA 120.85, QED 0.26
Compound (SMILES): C=CC(=O)Nc1cc(Nc2n[nH]c3cc(-c4ccc5ccccc5c4)ccc23)c(OC)cc1N(C)CCN(C)C
InChIKey: OPXMBGSITLCOBZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR delE746_A750 mutant in human HCC827 cells assessed as reduction in cell viability after 96 hrs by CellTiterGlo assay
Measurement: EC50 = 2348 nM (pChEMBL 5.630000114440918)
Descriptors: MW 534.66, ALogP 6.26, HBA 6, HBD 3, PSA 85.52, QED 0.18
Compound (SMILES): COCCN1CCc2c(cc(-c3ccnc(Nc4ccnn4C)n3)n2C)C1=O
InChIKey: YREPJIXZZKOVIM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) in the presence of 60 uM ATP
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 381.44, ALogP 1.6, HBA 8, HBD 1, PSA 90.1, QED 0.7
Compound (SMILES): COc1cc(-c2nc3ccccc3c(=O)[nH]2)ccc1OS(C)(=O)=O
InChIKey: NPVBHWSQIGVFRG-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/cyclin D1 (unknown origin) using RBER-CHKtide as substrate measured after 1 hr by ADP-glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.36, ALogP 1.94, HBA 6, HBD 1, PSA 98.35, QED 0.73
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cn(C)c4c(C(=O)O)cccc24)C3=O)cc(C)c1Cl
InChIKey: RAIWZODXCCHHAD-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of FITC-Bak-BH3 binding to Bcl-XL (unknown origin) after 1.5 hrs by fluorescence polarization assay
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 712.68, ALogP 8.83, HBA 7, HBD 1, PSA 94.52, QED 0.16
Compound (SMILES): Cc1cnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)nc1
InChIKey: WLGQGEYGXRJBAV-AWEZNQCLSA-N
Target: Nicotinic acetylcholine receptor alpha-1/beta-1/delta/epsilon (PROTEIN COMPLEX), Homo sapiens
UniProt: Q04844
Assay: Agonist activity at alpha1beta1deltaepsilon nAChR (unknown origin) assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.34, ALogP 1.05, HBA 6, HBD 1, PSA 62.64, QED 0.83
Compound (SMILES): C=CC(=O)Nc1cccc(C)c1Nc1ncc(OCc2c(Cl)c(OC)cc(OC)c2Cl)cn1
InChIKey: LKIAMRUEISJNJL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of recombinant human His-tagged FGFR4 (781 to 1338 residues) cytoplasmic domain expressed in baculovirus expression system using Tyr 04 peptide as substrate incubated for 1 hr in presence of ATP by Z'-LYTE assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 489.36, ALogP 5.56, HBA 7, HBD 2, PSA 94.6, QED 0.38
Compound (SMILES): COc1ccccc1CN(C)CCCCCCN1C(=O)c2ccccc2C1=O
InChIKey: LCQLNLWLIHDCNV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 380.49, ALogP 3.98, HBA 4, HBD 0, PSA 49.85, QED 0.46
Compound (SMILES): C#CCN(CCCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1
InChIKey: KEHGZSHXRQPECM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 346.43, ALogP 3.2, HBA 3, HBD 0, PSA 40.62, QED 0.42
Compound (SMILES): N#Cc1ccc(Nc2nn([C@H]3COCC[C@@H]3C#N)cc2C(N)=O)cc1
InChIKey: OWCJFUQFNJPKER-DOMZBBRYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged recombinant human JAK3 catalytic domain expressed in baculovirus expression system using LCB-EQEDEPEGDYFEWLW-NH2 as substrate preincubated for 30 mins followed by ATP addition measured after 120 mins by HTRF assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 336.36, ALogP 1.7, HBA 7, HBD 2, PSA 129.75, QED 0.87
Compound (SMILES): O=S(=O)(c1cncc2ccccc12)N1CCC(CCN2CCN(c3cccc(F)c3)CC2)CC1
InChIKey: PSSRRSJCOUNDGG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cell membranes after 1 hr by microbeta liquid scintillation counting analysis
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 482.63, ALogP 3.99, HBA 5, HBD 0, PSA 56.75, QED 0.53
Compound (SMILES): NC(=O)CC[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)NO)C1=O
InChIKey: UYXGVOVYSOYACY-SFHVURJKSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human KDAC8 after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 422.49, ALogP 2.18, HBA 5, HBD 3, PSA 125.09, QED 0.33
Compound (SMILES): CN(C)CC1=CC2=CN(S(=O)(=O)c3ccccc3)C3=CC=CC(O1)C23
InChIKey: TUTKZANFXFVKEG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 356.45, ALogP 2.49, HBA 4, HBD 0, PSA 49.85, QED 0.83
Compound (SMILES): Cc1nc(NC2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCC(N)CC3)cn2)n1
InChIKey: SHEPFXMPLORKLW-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK6/cyclin D3 (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 450.62, ALogP 4.33, HBA 9, HBD 3, PSA 104.88, QED 0.51
Compound (SMILES): CNC(=O)c1c[nH]c2c(C(C)C)nc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)cc12
InChIKey: IQJHFWBVPBSSGR-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Binding affinity to human TRIM24 (G862 to E980) expressed in bacterial cells by BromoScan assay
Measurement: Kd = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 478.55, ALogP 5.47, HBA 5, HBD 2, PSA 78.84, QED 0.4
Compound (SMILES): O=C(CCCNC(=O)CC[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O)NO
InChIKey: MSMZMHWGICWIJL-SFHVURJKSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni KDAC8 using (FAM)-labeled peptide as substrate after 60 mins by microfluidic assay
Measurement: IC50 = 6530 nM (pChEMBL 5.179999828338623)
Descriptors: MW 408.46, ALogP 2.03, HBA 5, HBD 4, PSA 119.89, QED 0.3
Compound (SMILES): CCn1nccc1-n1nnc2c1C[C@H](C)N(C(=O)c1cccc(C(F)(F)F)c1Cl)C2
InChIKey: GWMBPHBWTOWNDM-NSHDSACASA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 channel was cultured in HyQ DME/(HyClone/Dulbecco's Modified Eagle Medium) high glucose supplemented with 10% Fetal Bovine Serum (FBS) and appropriate selection marker. Cells were seeded at a density of 25000 cells/well (96-well clear bottom black walled plates) in 100 μl volume/well. On the day of the experiment, cell plates were washed with assay buffer, containing (in mM): 130 NaCl, 2 KCl, 1 CaCl2, 1 MgCl2, 10 HEPES, 5 glucose; pH 7.40 and 300 mOs. After the wash, cells were loaded with the Calcium-4 dye (Molecular Device) and incubated in the dark for 60 minutes. Test compounds were prepared at 250× the test concentration in neat DMSO. Intermediate 96-well compound plates were prepared by transferring 1.2 μL of the compound into 300 μL of assay buffer. A further 3× dilution occurred when transferring 50 μL/well of the compound plate to 100 μL/well in the cell plate. Cells were incubated with test compounds and dye for 30 minutes. Calcium dye fluorescence was monitored in FLIPR as the cells were challenged by adding 50 μL/well of BzATP (final concentration is 250 μM BzATP (human and rat)). The fluorescence change was measured 180 seconds after adding the agonist. Peak fluorescence was plotted as a function of BzATP concentration using Origin 7 software.
Measurement: IC50 = 34.8 nM (pChEMBL 7.460000038146973)
Descriptors: MW 438.84, ALogP 3.74, HBA 6, HBD 0, PSA 68.84, QED 0.62
Compound (SMILES): COC(c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(C)cc(C)[nH]c1=O)CC2)C1CCOC1
InChIKey: RSWZEDXOZHLOGZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 in human KARPAS422 cells assessed as reduction in H3K27me3 level after 72 hrs by ELISA
Measurement: IC50 = 1099 nM (pChEMBL 5.960000038146973)
Descriptors: MW 465.38, ALogP 4.22, HBA 4, HBD 1, PSA 71.63, QED 0.72
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C2/C(=O)Nc3ccc(Cl)cc32)SC1=S
InChIKey: VISHSGZPGQKEFX-KHPPLWFESA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Binding affinity to recombinant human C-terminal GST-tagged BCL6 BTB domain C8Q/C67R/C84N triple mutant expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant by biolayer interferometry
Measurement: Kd = 7880 nM (pChEMBL 5.099999904632568)
Descriptors: MW 368.82, ALogP 2.34, HBA 5, HBD 2, PSA 86.71, QED 0.63
Compound (SMILES): NCc1ccc2cccc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2c1
InChIKey: BPRHUHLTGPELTP-UHFFFAOYSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of PKCeta (unknown origin) after 60 mins in presence of [gamma33P]ATP by scintillation proximity assay
Measurement: IC50 > 316 nM (pChEMBL 6.5)
Descriptors: MW 367.41, ALogP 3.35, HBA 3, HBD 3, PSA 87.98, QED 0.49
Compound (SMILES): Oc1ccc2c(c1)C13CCN(CC4CC4)C(C2)C12CCC1C3[C@@H](CN1Cc1ccccc1)C2
InChIKey: RMSCVXDJUOMICG-SWBXKLIHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69,593 from human recombinant KOR expressed in CHO cell membranes
Measurement: Ki = 4.26 nM (pChEMBL 8.369999885559082)
Descriptors: MW 440.63, ALogP 4.97, HBA 3, HBD 1, PSA 26.71, QED 0.73
Compound (SMILES): CC(C)(C)OC(=O)CC[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)O)C1=O
InChIKey: RMLDJSUZYDIROM-NRFANRHFSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human KDAC8 after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 464.56, ALogP 4.62, HBA 5, HBD 1, PSA 96.27, QED 0.43
Compound (SMILES): Clc1cccc(-c2cnc3ccc(Cl)nn23)c1
InChIKey: OEQGSMAROCJMFY-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Mus musculus
UniProt: O35491
Assay: Inhibition of GST tagged recombinant mouse CLK2 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 264.12, ALogP 3.7, HBA 3, HBD 0, PSA 30.19, QED 0.67