lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[N+]1(C)CCc2cc3c(cc2C1)OCO3.[I-]
InChIKey: CCAVELLKNATYAJ-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 206.26, ALogP 1.55, HBA 2, HBD 0, PSA 18.46, QED 0.6
Compound (SMILES): O=C(N/N=C/c1cc(O)c(O)cc1O)c1cc2ccccc2cc1O
InChIKey: UAXHPUSKEWEOAP-DJKKODMXSA-N
Target: MUS81-ECE1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96NY9
Assay: Binding affinity to human GST-tagged MUS81-ECE1 expressed in Escherichia coli BL21(DE3)Rosetta2 cells assessed as dissociation constant by Surface plasmon resonance analysis
Measurement: Kd = 611 nM (pChEMBL 6.210000038146973)
Descriptors: MW 338.32, ALogP 2.43, HBA 6, HBD 5, PSA 122.38, QED 0.22
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3ccnc([S+](C)[O-])n3)n2n1
InChIKey: MQUIMJBWAKAKBG-CPMYVITQSA-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 346.42, ALogP 1.11, HBA 8, HBD 2, PSA 111.29, QED 0.51
Compound (SMILES): N=C1NC[C@H](CO)N1CCc1cccnc1
InChIKey: YPNOTFAUEIKCKT-SNVBAGLBSA-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 220.28, ALogP -0.18, HBA 3, HBD 3, PSA 72.24, QED 0.66
Compound (SMILES): CCOC(=O)c1cccc(-c2cnc3ccc(N[C@@H](CC)CO)nn23)c1
InChIKey: DSCUTYQYWCTFQL-HNNXBMFYSA-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 354.41, ALogP 2.76, HBA 7, HBD 2, PSA 88.75, QED 0.63
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3C[C@H](O)C[C@@H]3C(=O)O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: QBXVXKRWOVBUDB-GRKNLSHJSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 641.12, ALogP 6.14, HBA 8, HBD 2, PSA 121.48, QED 0.21
Compound (SMILES): CC[C@@H](CO)NC(=O)c1cccc(-c2cnc3ccc(N[C@@H](CC)CO)nn23)c1
InChIKey: KCXBBJNHGRCSQQ-IRXDYDNUSA-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 397.48, ALogP 2.08, HBA 7, HBD 4, PSA 111.78, QED 0.44
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cc[nH]n1
InChIKey: CEMJBAMHSPLINN-QMMMGPOBSA-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 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 422.84, ALogP 1.76, HBA 10, HBD 4, PSA 177.21, QED 0.38
Compound (SMILES): Cc1cccc(-c2cnc(NC3=NC[C@@]4(CN5CCC4CC5)O3)nc2)c1
InChIKey: IHFSAWMMWMGJNC-FQEVSTJZSA-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 349.44, ALogP 2.71, HBA 6, HBD 1, PSA 62.64, QED 0.9
Compound (SMILES): Cc1nc(NC2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: JTZWTKLEXMYEMU-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 436.59, ALogP 3.81, HBA 9, HBD 3, PSA 90.89, QED 0.54
Compound (SMILES): c1ccc2nc(NC3=NC[C@@]4(CN5CCC4CC5)O3)ncc2c1
InChIKey: SJLWITKKKDXWHU-KRWDZBQOSA-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 309.37, ALogP 1.89, HBA 6, HBD 1, PSA 62.64, QED 0.87
Compound (SMILES): CCOc1ccc(OCC2c3ccc(OCC(C)C)cc3CCN2C(=O)c2cccc(F)c2)cc1
InChIKey: ZPZJYFUGFRSUGC-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 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 477.58, ALogP 6.08, HBA 4, HBD 0, PSA 48, QED 0.37
Compound (SMILES): Cc1nc(NC2CCCC2)sc1-c1nc(Nc2ccc(N3CCN(C)CC3)cn2)ncc1F
InChIKey: ZFNZZKVYLDBWRD-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 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 468.61, ALogP 4.29, HBA 9, HBD 2, PSA 82.1, QED 0.55
Compound (SMILES): Cc1cncc(Oc2sc(C(N)=O)c3c2-c2sncc2CC3)c1
InChIKey: WNVQODMEPIULDK-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 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 343.43, ALogP 3.56, HBA 6, HBD 1, PSA 78.1, QED 0.79
Compound (SMILES): O=CN1CCN(c2ccc(Nc3nccc(-c4sc(NC5CCCC5)nc4C(F)(F)F)n3)nc2)CC1
InChIKey: XLZANAXESDHDPY-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 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 518.57, ALogP 4.39, HBA 9, HBD 2, PSA 99.17, QED 0.44
Compound (SMILES): CN(C)S(=O)(=O)n1cc(-c2nc(-c3nc(C4(c5ccccc5)CC4)n(C)n3)cnc2N)cn1
InChIKey: GMLLOWVABPADNX-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 465.54, ALogP 1.45, HBA 10, HBD 1, PSA 137.71, QED 0.45
Compound (SMILES): COc1ccc2ncc(-c3cccc(/C=N/O)c3)n2n1
InChIKey: UTDNMHFLZJFPPY-LZYBPNLTSA-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 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 268.28, ALogP 2.21, HBA 6, HBD 1, PSA 72.01, QED 0.45
Compound (SMILES): COc1ccc(OCC2c3ccc(OC(C)C)cc3CCN2C(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: BACLDMMYPZYTOW-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 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 499.53, ALogP 6.32, HBA 4, HBD 0, PSA 48, QED 0.38
Compound (SMILES): C[N+]1(C)CCc2cc3c(cc2C1)OCO3.[I-]
InChIKey: CCAVELLKNATYAJ-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 206.26, ALogP 1.55, HBA 2, HBD 0, PSA 18.46, QED 0.6
Compound (SMILES): O=C(N/N=C/c1cc(O)c(O)cc1O)c1cc2ccccc2cc1O
InChIKey: UAXHPUSKEWEOAP-DJKKODMXSA-N
Target: MUS81-ECE2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96NY9
Assay: Binding affinity to human GST-tagged MUS81-ECE2 expressed in Escherichia coli BL21(DE3)Rosetta2 cells assessed as dissociation constant by Surface plasmon resonance analysis
Measurement: Kd = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 338.32, ALogP 2.43, HBA 6, HBD 5, PSA 122.38, QED 0.22
Compound (SMILES): N=C1NC[C@H](CO)N1CCc1cccnc1
InChIKey: YPNOTFAUEIKCKT-SNVBAGLBSA-N
Target: NIcotinic acetylcholine receptor alpha-3/beta-4/alpha-5 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4alpha5 nAChR expressed in HEK cells after 2 hrs
Measurement: Ki = 957 nM (pChEMBL 6.019999980926514)
Descriptors: MW 220.28, ALogP -0.18, HBA 3, HBD 3, PSA 72.24, QED 0.66
Compound (SMILES): Cc1cccc(-c2cnc(NC3=NC[C@@]4(CN5CCC4CC5)O3)nc2)c1
InChIKey: IHFSAWMMWMGJNC-FQEVSTJZSA-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 349.44, ALogP 2.71, HBA 6, HBD 1, PSA 62.64, QED 0.9
Compound (SMILES): Cc1nc(NC2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: JTZWTKLEXMYEMU-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 436.59, ALogP 3.81, HBA 9, HBD 3, PSA 90.89, QED 0.54
Compound (SMILES): c1ccc2nc(NC3=NC[C@@]4(CN5CCC4CC5)O3)ncc2c1
InChIKey: SJLWITKKKDXWHU-KRWDZBQOSA-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 309.37, ALogP 1.89, HBA 6, HBD 1, PSA 62.64, QED 0.87
Compound (SMILES): Cc1nc(NC2CCCC2)sc1-c1nc(Nc2ccc(N3CCN(C)CC3)cn2)ncc1F
InChIKey: ZFNZZKVYLDBWRD-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 468.61, ALogP 4.29, HBA 9, HBD 2, PSA 82.1, QED 0.55
Compound (SMILES): O=CN1CCN(c2ccc(Nc3nccc(-c4sc(NC5CCCC5)nc4C(F)(F)F)n3)nc2)CC1
InChIKey: XLZANAXESDHDPY-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 518.57, ALogP 4.39, HBA 9, HBD 2, PSA 99.17, QED 0.44
Compound (SMILES): CN(C)S(=O)(=O)n1cc(-c2nc(-c3nc(C4(c5ccccc5)CC4)n(C)n3)cnc2N)cn1
InChIKey: GMLLOWVABPADNX-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 465.54, ALogP 1.45, HBA 10, HBD 1, PSA 137.71, QED 0.45
Compound (SMILES): COc1ccc(OCC2c3ccc(OC(C)C)cc3CCN2C(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: BACLDMMYPZYTOW-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Positive allosteric modulation of recombinant rat GluN1a/GluN2C receptor expressed in Xenopus laevis oocytes assessed as increase in glycine/L-glutamate-induced channel current by two-electrode voltage clamp method
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 499.53, ALogP 6.32, HBA 4, HBD 0, PSA 48, QED 0.38
Compound (SMILES): C[N+]1(C)CCc2cc3c(cc2C1)OCO3.[I-]
InChIKey: CCAVELLKNATYAJ-UHFFFAOYSA-M
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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 206.26, ALogP 1.55, HBA 2, HBD 0, PSA 18.46, QED 0.6
Compound (SMILES): O=C(O)c1cccc(Sc2nc3cc(-c4ccc(-c5ccccc5O)cc4)c(Cl)cc3[nH]2)c1
InChIKey: DLJLBDQLJZDDOH-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 472.95, ALogP 7.11, HBA 4, HBD 3, PSA 86.21, QED 0.25
Compound (SMILES): O=C(O)c1cc(Oc2nc3cc(C#Cc4ccccc4)c(Cl)cc3[nH]2)ccc1Cl
InChIKey: IRBIGNTWCNZADA-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 423.26, ALogP 5.76, HBA 3, HBD 2, PSA 75.21, QED 0.41
Compound (SMILES): O=C(O)CSc1nc2cc(C#Cc3ccccc3)c(Cl)cc2[nH]1
InChIKey: CEJANWVTUAVULS-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 342.81, ALogP 3.79, HBA 3, HBD 2, PSA 65.98, QED 0.56
Compound (SMILES): [2H]C([2H])(C)OC(=O)c1ncn2c1CN=C(c1ccccn1)c1cc(C#C)ccc1-2
InChIKey: ZSEDMNMFODMQRD-APZFVMQVSA-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 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 356.39, ALogP 2.78, HBA 6, HBD 0, PSA 69.37, QED 0.53
Compound (SMILES): O=C(O)c1cccc(Sc2nc3cc(Cl)c(Cl)cc3[nH]2)c1
InChIKey: LQPMUWJSMPISMF-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 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 339.2, ALogP 4.72, HBA 3, HBD 2, PSA 65.98, QED 0.72
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4ncc(C#N)n4)CC[C@@H]32)C1
InChIKey: YTRFJYRXWDXOCM-UZNJFETESA-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 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 410.56, ALogP 3.74, HBA 6, HBD 1, PSA 91.8, QED 0.82
Compound (SMILES): CC(C)(C)c1cc2c(OCCCCNC(=N)N)c(c1)Cc1cc(C(C)(C)C)cc(c1OCCCCNC(=N)N)Cc1cc(C(C)(C)C)cc(c1OCCCCNC(=N)N)Cc1cc(C(C)(C)C)cc(c1OCCCCNC(=N)N)C2.Cl.Cl.Cl.Cl
InChIKey: FWPHQNSLJDXGMD-UHFFFAOYSA-N
Target: Toll-like receptor 4/MD-2/CD14 (PROTEIN COMPLEX), Homo sapiens
UniProt: O00206
Assay: Binding affinity to CD14/MD2 (unknown origin) expressed in HEK-Blue cells co-expressing TLR4 assessed as inhibition of LPS-induced TLR4 signaling preincubated for 30 mins followed by LPS stimulation measured after overnight incubation by secreted embryonic alkaline phosphatase reporter gene assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1101.58
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](C)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: OLIYOGQBXIVJLB-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 = 64.1 nM (pChEMBL 7.190000057220459)
Descriptors: MW 1487.85
Compound (SMILES): [2H]C([2H])(C)OC(=O)c1ncn2c1CN=C(c1ccccn1)c1cc(C#C)ccc1-2
InChIKey: ZSEDMNMFODMQRD-APZFVMQVSA-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 356.39, ALogP 2.78, HBA 6, HBD 0, PSA 69.37, QED 0.53
Compound (SMILES): N=C1NC[C@H](CO)N1CCc1cccnc1
InChIKey: YPNOTFAUEIKCKT-SNVBAGLBSA-N
Target: NIcotinic acetylcholine receptor alpha-3/beta-4/alpha-5 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4alpha5 nAChR expressed in HEK cells after 2 hrs
Measurement: Ki = 957 nM (pChEMBL 6.019999980926514)
Descriptors: MW 220.28, ALogP -0.18, HBA 3, HBD 3, PSA 72.24, QED 0.66
Compound (SMILES): Oc1cccc(C2C[C@H]3CC[C@H](C2)N3CCCOc2ccccc2)c1
InChIKey: WOWHHQWBSOFGPY-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 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 337.46, ALogP 4.57, HBA 3, HBD 1, PSA 32.7, QED 0.78
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)Oc2ccc3c(c2)[nH]c2ccccc23)CC1
InChIKey: VCYGJFJKSCACCN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at recombinant human CB1 receptor expressed in CHO-K1 cells assessed as increase in cAMP accumulation after 20 mins by HTRF assay
Measurement: EC50 = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 472.59, ALogP 5.02, HBA 5, HBD 2, PSA 69.83, QED 0.35
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(O)c(-c2ccc(O)cc2)c[nH]c1=O
InChIKey: LOKPDNFZCCLACZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH in human U937 cells assessed as decrease in [ethanolamine-1-3H]AEA uptake preincubated for 2 mins followed by AEA addition after 5 mins by liquid scintillation counting method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 385.5, ALogP 5.56, HBA 4, HBD 3, PSA 90.39, QED 0.33
Compound (SMILES): C#Cc1nn([C@@H]2CCCN(C(=O)C=C)C2)c2ncnc(N)c12
InChIKey: XXFDMGXYEIKFNZ-SNVBAGLBSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of N-terminal 6XHis-tagged recombinant MKK7 (117 to 423 residues) in human U2OS assessed as reduction in c-Jun phosphorylation level incubated for 80 mins by Western blot analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.33, ALogP 0.74, HBA 6, HBD 1, PSA 89.93, QED 0.65
Compound (SMILES): CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: SEJLPXCPMNSRAM-GOSISDBHSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of BMX (unknown origin)
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 454.49, ALogP 2.75, HBA 8, HBD 1, PSA 108.27, QED 0.48
Compound (SMILES): CCCN(CCCCOc1ccc2c(C=O)cnn2c1)[C@H]1CCc2c(O)cccc2C1
InChIKey: NWVXCTHMKYPUKK-NRFANRHFSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human Dopamine D4 receptor expressed in CHO cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 421.54, ALogP 4.28, HBA 6, HBD 1, PSA 67.07, QED 0.39
Compound (SMILES): N#Cc1c(-c2cccs2)nc(SCc2cccc(CC(=O)O)c2)[nH]c1=O
InChIKey: RJQYGCGMQYVVIB-UHFFFAOYSA-N
Target: Cytochrome P450 3A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04800
Assay: Inhibition of recombinant rat CYP3A1 expressed in baculosomes expression system using fluorogenic-BOMCC as substrate by fluorescent homogeneous assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.45, ALogP 3.29, HBA 6, HBD 2, PSA 106.84, QED 0.5
Compound (SMILES): CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: VXIMPSPISRVBPZ-NWUMPJBXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 342.48, ALogP 4, HBA 3, HBD 1, PSA 54.37, QED 0.78
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3ccnc([S+](C)[O-])n3)n2n1
InChIKey: MQUIMJBWAKAKBG-CPMYVITQSA-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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 346.42, ALogP 1.11, HBA 8, HBD 2, PSA 111.29, QED 0.51
Compound (SMILES): NC(=O)c1cccc(-c2cccc(OC(=O)NCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)c2)c1
InChIKey: LHQYJFMEVSYGBX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at recombinant human CB1 receptor expressed in CHO-K1 cells assessed as increase in cAMP accumulation after 20 mins by HTRF assay
Measurement: EC50 = 0.302 nM (pChEMBL 9.520000457763672)
Descriptors: MW 541.48, ALogP 5.45, HBA 5, HBD 2, PSA 87.9, QED 0.35
Compound (SMILES): NS(=O)(=O)Oc1ccc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc1Cl
InChIKey: NYRRMMAJLKJMFG-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS in human T47D cells preincubated for 1 hr followed by addition of [3H]-E1S/E1S as substrate measured after 24 hrs by HPLC based radio-detection method
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 445.85, ALogP 3.87, HBA 6, HBD 2, PSA 106.69, QED 0.58
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc(F)cc1)N(C(=O)c1ccc(S(N)(=O)=O)cc1)CC2
InChIKey: PDLILZVDCPPKPB-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 470.52, ALogP 3.28, HBA 5, HBD 1, PSA 98.93, QED 0.62
Compound (SMILES): COc1ccccc1-c1cc2c(N[C@@H]3CC[C@](C)(N)C3(C)C)c(C(N)=O)cnn2c1
InChIKey: QLRBBYAOCQZZKR-XXBNENTESA-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 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 407.52, ALogP 3.43, HBA 6, HBD 3, PSA 107.67, QED 0.6
Compound (SMILES): N=C1NC[C@H](CO)N1CCc1cccnc1
InChIKey: YPNOTFAUEIKCKT-SNVBAGLBSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha3beta2 nAChR expressed in HEK cell membranes after 2 hrs
Measurement: Ki = 85.4 nM (pChEMBL 7.070000171661377)
Descriptors: MW 220.28, ALogP -0.18, HBA 3, HBD 3, PSA 72.24, QED 0.66
Compound (SMILES): Cn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2nc(Cl)c(-c3ccccc3)c(Cl)c2c1
InChIKey: QOYQIWQMFXCUDP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GAL4 DBD-fused wild type human RORgammat LBD (850 to 1635 residues) expressed in HEK293T cells assessed as inhibition of transcriptional activity after 24 hrs by dual-glo luciferase reporter gene assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 494.81, ALogP 6.88, HBA 4, HBD 1, PSA 50.94, QED 0.28
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C)C(C)C)[C@@H](C)O)[C@@H](C)CC
InChIKey: SSPAWWBQGOLZSF-HGEPLHJBSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Binding affinity to wild-type human biotinylated Avi-tagged BCL6 BTB domain (5 to 129 amino acid residues) expressed in Escherichia coli BL21 (DE3) using 3 % DMSO by SPR analysis
Measurement: Kd = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 1896.18
Compound (SMILES): CN(C)CCCC1(c2cc(Cl)cc(Cl)c2)OCc2ccccc21
InChIKey: XHCMUOJNYGMCOY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-S-citalopram dissociation from SERT allosteric modulator site (S2) (unknown origin) expressed in African green monkey COS1 cell membranes by scintillation counting method
Measurement: EC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 350.29, ALogP 5.11, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): CCOC(=O)c1cccc(-c2cnc3ccc(N[C@@H](CC)CO)nn23)c1
InChIKey: DSCUTYQYWCTFQL-HNNXBMFYSA-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 354.41, ALogP 2.76, HBA 7, HBD 2, PSA 88.75, QED 0.63
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3C[C@H](O)C[C@@H]3C(=O)O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: QBXVXKRWOVBUDB-GRKNLSHJSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Binding affinity to human PD1-L1 (18-134 residues) expressed in Escherichia coli BL21 (DE3) incubated for 1 hr by MST analysis
Measurement: Kd = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 641.12, ALogP 6.14, HBA 8, HBD 2, PSA 121.48, QED 0.21
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCc5cccc(Cl)c5)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: OMBBIIJKWNGXQS-QCUYGVNKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at recombinant human adenosine A2A receptor expressed in CHO cell membranes assessed as stimulation of adenylyl cyclase activity by [alpha-32P]ATP assay
Measurement: EC50 = 6.71 nM (pChEMBL 8.170000076293945)
Descriptors: MW 457.88, ALogP 1.09, HBA 12, HBD 3, PSA 148.92, QED 0.38
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)C(=O)OCCCC#N)cc1OC2(C)C
InChIKey: PGSJGFYQNYPKOJ-QZTJIDSGSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from CB1 receptor in rat brain membranes by scintillation counting method
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 397.52, ALogP 5.13, HBA 5, HBD 1, PSA 79.55, QED 0.42
Compound (SMILES): Cc1cc(C2=NN(CC3CC(Br)=NO3)C(=O)Cc3cc4c(cc32)OCCO4)cc(C)c1N
InChIKey: AUEHVKZCUPPOIK-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Antagonist activity at open state of GluA1 (unknown origin) assessed as reduction in glutamate-induced current response in presence of 2 mM glutamate
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 499.37, ALogP 3.29, HBA 7, HBD 1, PSA 98.74, QED 0.65
Compound (SMILES): CC[C@@H](CO)NC(=O)c1cccc(-c2cnc3ccc(N[C@@H](CC)CO)nn23)c1
InChIKey: KCXBBJNHGRCSQQ-IRXDYDNUSA-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 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 397.48, ALogP 2.08, HBA 7, HBD 4, PSA 111.78, QED 0.44
Compound (SMILES): COc1ccc(/C=C/C2=NN(CCCCN)C(=O)N(Cc3ccc(-c4ccccc4)cc3)c3ccccc32)cc1.Cl
InChIKey: RMLZQCPAEHCMJW-GDHRODDYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Allosteric modulation of human urotensin-2 receptor expressed in HEK293 cells assessed as change in human urotensin-2-induced G12 activation by measuring urotensin-2 pEC50 at 10'-5 M preincubated for 30 mins followed by urotensin-2 addition by BRET assay (Rvb = 6.31 +/- 0.17 No_unit)
Measurement: EC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 530.67, ALogP 6.96, HBA 4, HBD 1, PSA 71.16, QED 0.23
Compound (SMILES): O=C(Nc1ccc(F)cn1)c1cc(Oc2cncc(F)c2)cn2cnnc12
InChIKey: LDLCJJXQJNSUAB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate pretreated for 15 mins followed by NADPH addition measured after 8 mins by LC-MS/MS analysis
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 368.3, ALogP 2.84, HBA 7, HBD 1, PSA 94.3, QED 0.6
Compound (SMILES): O=S(=O)(NCCN1CC=C(c2c[nH]c3ccc(F)cc23)CC1)c1ccc2ccccc2c1
InChIKey: MJKPZFAVGMHXNU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylspiperone from human D2 receptor expressed in CHO-K1 cells after 60 mins by scintillation counting
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 449.55, ALogP 4.53, HBA 3, HBD 2, PSA 65.2, QED 0.45
Compound (SMILES): COC(=O)CCCCN1C(=O)[C@H](CCCCNC(=O)OC(C)(C)C)N=C(c2ccccc2)c2ccccc21
InChIKey: BEEZLCXPYHBJIG-DEOSSOPVSA-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 521.66, ALogP 5.28, HBA 6, HBD 1, PSA 97.3, QED 0.32
Compound (SMILES): C=CC(=O)Nc1cc(Nc2n[nH]c3cc(-c4cccc(F)c4)ccc23)c(OC)cc1N(C)CCN(C)C
InChIKey: FTEHKFWILQTVDS-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 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 502.59, ALogP 5.24, HBA 6, HBD 3, PSA 85.52, QED 0.26
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1
InChIKey: LCHKINZSWVDWJQ-XYWZPVONSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human coagulation factor 12a using H-(D)-CHT-Gly-Arg-pNA as substrate after 10 to 120 mins at 25 degC by spectrophotometric method
Measurement: Ki > 3050 nM (pChEMBL 5.515999794006348)
Descriptors: MW 588.03, ALogP 4.43, HBA 9, HBD 4, PSA 168.81, QED 0.2
Compound (SMILES): Cc1cccc(CN2C(=O)c3cc(-c4nc(Nc5ccnn5C)ncc4C)cn3C[C@H]2C)n1
InChIKey: VKGZTIYOOVDXAF-QGZVFWFLSA-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 < 0.3 nM (pChEMBL 9.52299976348877)
Descriptors: MW 442.53, ALogP 3.48, HBA 8, HBD 1, PSA 93.76, QED 0.51
Compound (SMILES): COC(=O)CCCCN1C(=O)CN=C(c2ccccc2)c2ccccc21
InChIKey: ILHHOPQVIJIDNB-UHFFFAOYSA-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 350.42, ALogP 3.21, HBA 4, HBD 0, PSA 58.97, QED 0.59
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](CN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: IJUWOYISGCBYSL-CDEFTACNSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse melanocortin receptor 1 expressed in HEK293 cells assessed as increase in cAMP accumulation after 2 hrs by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 949.13, ALogP -1.14, HBA 10, HBD 10, PSA 303.14, QED 0.06
Compound (SMILES): Oc1cccc(C(O)CNCc2ccc(Cl)cc2Cl)c1
InChIKey: FDMOJDWENIPPIZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of 3H-U69593 from human KOR expressed in HEK293 cells after 90 mins by micro beta scintillation counting analysis
Measurement: Ki = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 312.2, ALogP 3.52, HBA 3, HBD 3, PSA 52.49, QED 0.79
Compound (SMILES): C[C@](O)(c1cncc(-n2nc(C(F)(F)F)c3ccccc32)c1)C(F)(F)F
InChIKey: JARSMHCNHDDFGP-AWEZNQCLSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 (unknown origin) using MFC as substrate and NADPH as cofactor preincubated for 10 mins with cofactor followed by substrate/enzyme addition measured after 30 mins
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 375.27, ALogP 4.21, HBA 4, HBD 1, PSA 50.94, QED 0.68
Compound (SMILES): Cc1nc(N(C)C(=O)Cc2ccc(-c3ccccc3F)cc2)sc1S(N)(=O)=O
InChIKey: IAGBPTKVLHJTBL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human Carbonic anhydrase 9 assessed as reduction in CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 419.5, ALogP 3.11, HBA 5, HBD 1, PSA 93.36, QED 0.69
Compound (SMILES): CC(C)(C)OC[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)NO)C1=O
InChIKey: OWRWWZPPGBTXSS-FQEVSTJZSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 437.54, ALogP 3.73, HBA 5, HBD 2, PSA 91.23, QED 0.37
Compound (SMILES): C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5cnc6ccccc6c5)cc4c32)ccc1C
InChIKey: YTIWDAUDJMCXOD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant GST-tagged human JAK3 expressed in baculovirus expression system using poly (4:1 Glu, Tyr) as substrate preincubated for 1 hr followed by substrate addition measured after 1 hr by ADP-glo assay
Measurement: IC50 = 983 nM (pChEMBL 6.010000228881836)
Descriptors: MW 482.54, ALogP 6.19, HBA 5, HBD 1, PSA 76.88, QED 0.24
Compound (SMILES): Cc1cccc(-c2cnc(NC3=NC[C@@]4(CN5CCC4CC5)O3)nc2)c1
InChIKey: IHFSAWMMWMGJNC-FQEVSTJZSA-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 349.44, ALogP 2.71, HBA 6, HBD 1, PSA 62.64, QED 0.9
Compound (SMILES): CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4cccc(F)c4)cc23)CC[C@]1(C)N
InChIKey: AQNUEEWHZSHOAU-GCJKJVERSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.48, ALogP 3.56, HBA 5, HBD 3, PSA 98.44, QED 0.63
Compound (SMILES): Cc1nc(NC2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: JTZWTKLEXMYEMU-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 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 436.59, ALogP 3.81, HBA 9, HBD 3, PSA 90.89, QED 0.54
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c[nH]c3nccc(-c4[nH]c(CCCO)nc4-c4ccc(F)cc4)c23)c1
InChIKey: WUDIBRLHJBOEBA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to wild-type human EGFR (669 to 1011 residues) expressed in bacterial system preincubated for 1 hr followed by 30 fold dilution measured after 5 hrs
Measurement: Kd = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 481.53, ALogP 5.48, HBA 4, HBD 4, PSA 106.69, QED 0.22
Compound (SMILES): CNc1nc(C#Cc2ccc(Br)s2)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)OC)C[C@H]12
InChIKey: RJBNRAHSRNPIGX-AQPYCOETSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Enhancing of [125I]RTI-55 binding to recombinant human NET expressed in HEK293 cell membranes preincubated for 10 mins followed by radioligand addition measured after 90 mins by micro beta scintillation counting analysis
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 504.37, ALogP 1.55, HBA 10, HBD 3, PSA 122.39, QED 0.36
Compound (SMILES): c1ccc2nc(NC3=NC[C@@]4(CN5CCC4CC5)O3)ncc2c1
InChIKey: SJLWITKKKDXWHU-KRWDZBQOSA-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 309.37, ALogP 1.89, HBA 6, HBD 1, PSA 62.64, QED 0.87
Compound (SMILES): COC(=O)CCCCN1C(=O)[C@H](Cc2cncn2C(c2ccccc2)(c2ccccc2)c2ccccc2)N=C(c2ccccc2)c2ccccc21
InChIKey: ZYOZNFAAVUNFEH-KDXMTYKHSA-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 672.83, ALogP 7.86, HBA 6, HBD 0, PSA 76.79, QED 0.08
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccccc21
InChIKey: LYPAFUINURXJSG-AWEZNQCLSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human primary neutrophils assessed as reduction in TNFalpha/QCD-OPh/SMAC mimetic RMT 5265-induced necroptosis at 21 hrs post-stimulation by LDH release assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 377.4, ALogP 1.55, HBA 5, HBD 2, PSA 100.21, QED 0.72
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccc(Cl)s4)cc31)[C@H](O)[C@@H]2O
InChIKey: QCISRXOREXVJGP-NEWQXWLQSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Enhancing of [125I]RTI-55 binding to recombinant human NET expressed in HEK293 cell membranes preincubated for 10 mins followed by radioligand addition measured after 90 mins by micro beta scintillation counting analysis
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 457.94, ALogP 1.62, HBA 8, HBD 4, PSA 112.3, QED 0.44
Compound (SMILES): CCCN(CCCCOc1ccc2c(/C=N/O)cnn2c1)[C@H]1CCc2c(O)cccc2C1
InChIKey: HBUKKEFQANLSNF-XLKFHUSGSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human Dopamine D4 receptor expressed in CHO cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 436.56, ALogP 4.28, HBA 7, HBD 2, PSA 82.59, QED 0.21
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N1CCN(c2ccc(N3CCCC(C)(C)C3)nn2)CC1
InChIKey: ZJTPWNRJJWBBAU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells co-transfected with Gqi5 in presence of EC80 acetylcholine by calcium mobilization assay
Measurement: IC50 = 782 nM (pChEMBL 6.110000133514404)
Descriptors: MW 434.57, ALogP 2.22, HBA 8, HBD 0, PSA 95.67, QED 0.72
Compound (SMILES): COCOc1ccccc1OCCNCC1COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: RTQVMPUWTJFEJK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from recombinant human D2 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 449.55, ALogP 4, HBA 6, HBD 1, PSA 58.18, QED 0.35
Compound (SMILES): O=C(/C=C/c1cccnc1)c1cccc2ccccc12
InChIKey: PGWOBCNTPPHTAD-ZHACJKMWSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human liver CYP2D6 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using EOMCC as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 259.31, ALogP 4.13, HBA 2, HBD 0, PSA 29.96, QED 0.52
Compound (SMILES): Cl.NCc1cc(Oc2cccc(C(=O)N3CC[C@@H](O)C3)c2)nc(C(F)(F)F)c1
InChIKey: FJFFHTJCAMKGQO-BTQNPOSSSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 381.35, ALogP 2.56, HBA 5, HBD 2, PSA 88.68, QED 0.85
Compound (SMILES): Cc1ccc([C@@H]2CN(C(=O)[C@H]3CC[C@H](CN)CC3)C[C@H]2c2ccc(C#N)cc2)cc1
InChIKey: QHWVHFCEYMEGCM-VDVKDMFPSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human N-terminal truncated LSD1 (151 to 852 residues) expressed in Escherichia coli using histone H3(1-21)K4(Me1) biotin peptide as substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 401.55, ALogP 4.34, HBA 3, HBD 1, PSA 70.12, QED 0.83
Compound (SMILES): O=C(NCC(=O)N1CCCC1)Nc1ccc2cnccc2c1
InChIKey: DMIDPTCQPIJYFE-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Affinity Biochemical interaction (SPR) EUB0000197b PRMT3
Measurement: Kd = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 298.35, ALogP 1.98, HBA 3, HBD 2, PSA 74.33, QED 0.91
Compound (SMILES): C=C(C)C[C@@](O)([C@@H](Nc1cccc2c(=O)[nH]ccc12)c1cc(Br)ccc1O)C(F)(F)F
InChIKey: MWATWPNPJNMBOV-PZJWPPBQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to recombinant human androgen receptor expressed in baculovirus infected sf9 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 497.31, ALogP 5.41, HBA 4, HBD 4, PSA 85.35, QED 0.34
Compound (SMILES): COc1ccccc1/C=C/C(=O)c1cccnc1
InChIKey: RHEQTDVPLWMMGR-CMDGGOBGSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human liver CYP2D6 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using EOMCC as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 239.27, ALogP 2.99, HBA 3, HBD 0, PSA 39.19, QED 0.61
Compound (SMILES): Cc1cc(-c2ccc([C@H](C)N3CC[C@](CC(C)(C)O)(c4ccccc4)OC3=O)cc2)cc(C)n1
InChIKey: PMPLXPJAASTSAN-ZTOMLWHTSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 458.6, ALogP 6.33, HBA 4, HBD 1, PSA 62.66, QED 0.47
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: VLHRNMSUNLFBOW-VZNYXHRGSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells assessed as induction of cAMP accumulation after 2 hrs by alpha screen assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 841.76, ALogP 0.2, HBA 7, HBD 11, PSA 283.29, QED 0.03
Compound (SMILES): NC(=O)c1cnc(Nc2ccccc2)cc1NCc1ccccc1
InChIKey: LEZRKHYUYFBMKL-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using fluorescent labelled IPTSPITTTYFFFKKK peptide as substrate after 60 mins by caliper assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 318.38, ALogP 3.54, HBA 4, HBD 3, PSA 80.04, QED 0.65
Compound (SMILES): Cc1nc(NC2CCCC2)sc1-c1nc(Nc2ccc(N3CCN(C)CC3)cn2)ncc1F
InChIKey: ZFNZZKVYLDBWRD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 468.61, ALogP 4.29, HBA 9, HBD 2, PSA 82.1, QED 0.55
Compound (SMILES): Cn1c(=O)ccc2cc(S(=O)(=O)Nc3ccccc3)ccc21
InChIKey: MOKVWBKNSWFEEO-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of human BRPF1 (627 to 740 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 314.37, ALogP 2.34, HBA 4, HBD 1, PSA 68.17, QED 0.81
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)Oc2ccc(-c3cccc(C(N)=O)c3)cc2)CC1
InChIKey: ZUARVBUFFCRJPZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at recombinant human CB1 receptor expressed in CHO-K1 cells assessed as increase in cAMP accumulation after 20 mins by HTRF assay
Measurement: EC50 = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 488.59, ALogP 3.76, HBA 6, HBD 2, PSA 97.13, QED 0.45