lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1ccccc1)c1ccccc1OCC(O)CN1CCC(N2C(=O)Cc3ccccc32)CC1
InChIKey: VFJLUSQFBJYEIR-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 470.57, ALogP 3.71, HBA 5, HBD 1, PSA 70.08, QED 0.51
Compound (SMILES): O=C(c1ccccc1)c1ccccc1OCC(O)CN1CCC(N2Cc3ccccc3C2=O)CC1
InChIKey: RYNOMDCROVJNRQ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 470.57, ALogP 3.78, HBA 5, HBD 1, PSA 70.08, QED 0.51
Compound (SMILES): O=C(NC1CCN(CC(O)COc2ccccc2C(=O)c2ccccc2)CC1)c1ccccc1
InChIKey: LRUQDGQDQUKJEI-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 458.56, ALogP 3.55, HBA 5, HBD 2, PSA 78.87, QED 0.48
Compound (SMILES): O=C(c1ccccc1)c1ccccc1OCC(O)CN1CCC(C(=O)Nc2ccccc2)CC1
InChIKey: DFHYYUOTBAUYHX-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 458.56, ALogP 4.01, HBA 5, HBD 2, PSA 78.87, QED 0.47
Compound (SMILES): O=C(c1ccccc1)c1cccc(OCC(O)CN2CCC(N3Cc4ccccc4C3=O)CC2)c1
InChIKey: MFAWWJPOJNZHOM-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 470.57, ALogP 3.78, HBA 5, HBD 1, PSA 70.08, QED 0.51
Compound (SMILES): O=C(c1ccccc1)c1ccc(OCC(O)CN2CCC(N3Cc4ccccc4C3=O)CC2)cc1
InChIKey: XSYRPGQSNLOMKV-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 470.57, ALogP 3.78, HBA 5, HBD 1, PSA 70.08, QED 0.51
Compound (SMILES): O=C1c2ccccc2CN1C1CCN(CC(O)COc2ccccc2)CC1
InChIKey: WNTURYBMEBLEJN-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 366.46, ALogP 2.55, HBA 4, HBD 1, PSA 53.01, QED 0.85
Compound (SMILES): COc1ccccc1OCC(O)CN1CCC(N2Cc3ccccc3C2=O)CC1
InChIKey: WWJPTIQVZZTQLJ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 396.49, ALogP 2.56, HBA 5, HBD 1, PSA 62.24, QED 0.78
Compound (SMILES): COc1cccc(OCC(O)CN2CCC(N3Cc4ccccc4C3=O)CC2)c1
InChIKey: NCDRTMQMVMDRCU-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 396.49, ALogP 2.56, HBA 5, HBD 1, PSA 62.24, QED 0.78
Compound (SMILES): COc1ccc(OCC(O)CN2CCC(N3Cc4ccccc4C3=O)CC2)cc1
InChIKey: BOXIFJWEKQNIOS-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 396.49, ALogP 2.56, HBA 5, HBD 1, PSA 62.24, QED 0.78
Compound (SMILES): O=C1c2ccccc2CN1C1CCN(CC(O)COc2ccccc2C(F)(F)F)CC1
InChIKey: UMNHBQRHGQYCEP-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 434.46, ALogP 3.57, HBA 4, HBD 1, PSA 53.01, QED 0.76
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)CO[C@@H]1F
InChIKey: HBJCZLYQYZGGRO-DLBZAZTESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.78, ALogP 3.02, HBA 5, HBD 2, PSA 89.6, QED 0.86
Compound (SMILES): Cc1cc(Cl)cnc1C(=O)Nc1ccc(F)c([C@@]2(C)N=C(N)CO[C@@H]2F)c1
InChIKey: CQTYPCIWXALTQA-ZWKOTPCHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.81, ALogP 3.33, HBA 5, HBD 2, PSA 89.6, QED 0.84
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)CO[C@@H]1F
InChIKey: XHHSQAOCTYSLLM-ZWKOTPCHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 by fluorescence assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 371.35, ALogP 2.24, HBA 6, HBD 2, PSA 113.39, QED 0.86
Compound (SMILES): CN(C)c1nccn2c(-c3ccncc3)c(-c3ccc(F)cc3)nc12
InChIKey: BTEXCOZQDANGMU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/ p25 expressed in bacterial expression system using histone H1 as substrate in presence of ATP measured after 30 mins by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.37, ALogP 3.66, HBA 5, HBD 0, PSA 46.32, QED 0.57
Compound (SMILES): COc1ccc2c(O[C@H]3CCN4C(=O)N(C)CCCC/C=C/[C@@H]5C[C@@]5(C(=O)NS(=O)(=O)C5(C)CC5)NC(=O)[C@@H]4C3)cc(-c3nc(C(F)(F)F)cs3)nc2c1C
InChIKey: YEPBUHWNLNKZBW-FDVAVYTKSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 804.91, ALogP 5.57, HBA 10, HBD 2, PSA 160.13, QED 0.29
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H]2[C@H](N3CCCC3)CCC[C@@H]21
InChIKey: PAVYSOUZQLFNIW-DYXWJJEUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DPDPE from delta opioid receptor in rat brain membrane after 120 mins by scintillation counting
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 454.4, ALogP 3.83, HBA 4, HBD 0, PSA 53.09, QED 0.7
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]2[C@H]1CCC[C@@H]2N1CCCC1
InChIKey: PAVYSOUZQLFNIW-ZVDOUQERSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at kappa opioid receptor in human HEK293 cells after 30 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 454.4, ALogP 3.83, HBA 4, HBD 0, PSA 53.09, QED 0.7
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H]2[C@@H](N3CCCC3)CCC[C@@H]21
InChIKey: PAVYSOUZQLFNIW-ZJOUEHCJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DPDPE from delta opioid receptor in rat brain membrane after 120 mins by scintillation counting
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 454.4, ALogP 3.83, HBA 4, HBD 0, PSA 53.09, QED 0.7
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]2[C@H](N3CCCC3)CCC[C@H]21
InChIKey: PAVYSOUZQLFNIW-SFHLNBCPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DPDPE from delta opioid receptor in rat brain membrane after 120 mins by scintillation counting
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 454.4, ALogP 3.83, HBA 4, HBD 0, PSA 53.09, QED 0.7
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIKey: XYLIZJMVSVAJKK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 by calcium mobilization assay
Measurement: IC50 = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 346.34, ALogP 3.64, HBA 4, HBD 1, PSA 79.62, QED 0.73
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(C)c3C2=O)cc1
InChIKey: AOHAYPVSFSBLRJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 by calcium mobilization assay
Measurement: IC50 = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 360.37, ALogP 3.95, HBA 4, HBD 1, PSA 79.62, QED 0.72
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(Cl)c3C2=O)cc1
InChIKey: PDYCRXHYUADPPD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 by calcium mobilization assay
Measurement: IC50 = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 380.79, ALogP 4.29, HBA 4, HBD 1, PSA 79.62, QED 0.69
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(F)c3C2=O)cc1
InChIKey: QDDMZQCENBRXHC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 by calcium mobilization assay
Measurement: IC50 = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 364.33, ALogP 3.78, HBA 4, HBD 1, PSA 79.62, QED 0.72
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)c(F)c1
InChIKey: QQMLABYRAYYJBP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 by calcium mobilization assay
Measurement: IC50 = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 364.33, ALogP 3.78, HBA 4, HBD 1, PSA 79.62, QED 0.72
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(C)c3C2=O)c(F)c1
InChIKey: MNJUVXPWCIDYRL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 by calcium mobilization assay
Measurement: IC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 378.36, ALogP 4.09, HBA 4, HBD 1, PSA 79.62, QED 0.7
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(Cl)c3C2=O)c(F)c1
InChIKey: YLCVEKOPISEJPY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 by calcium mobilization assay
Measurement: IC50 = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 398.78, ALogP 4.43, HBA 4, HBD 1, PSA 79.62, QED 0.66
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(F)c3C2=O)c(F)c1
InChIKey: ACBDSZDCBYPWDD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 by calcium mobilization assay
Measurement: IC50 = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 382.32, ALogP 3.92, HBA 4, HBD 1, PSA 79.62, QED 0.7
Compound (SMILES): Cc1cc(NC(=O)c2occc2C)ccc1N1C(=O)c2ccccc2C1=O
InChIKey: ZLEPKOXIBITAFZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 by calcium mobilization assay
Measurement: IC50 = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 360.37, ALogP 3.95, HBA 4, HBD 1, PSA 79.62, QED 0.72
Compound (SMILES): Cc1cc(NC(=O)c2occc2C)ccc1N1C(=O)c2cccc(C)c2C1=O
InChIKey: VXOPQVWLUHAERE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 by calcium mobilization assay
Measurement: IC50 = 21.38 nM (pChEMBL 7.670000076293945)
Descriptors: MW 374.4, ALogP 4.26, HBA 4, HBD 1, PSA 79.62, QED 0.69
Compound (SMILES): Cc1cc(NC(=O)c2occc2C)ccc1N1C(=O)c2cccc(Cl)c2C1=O
InChIKey: HSWJYPLUOQXFKM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 by calcium mobilization assay
Measurement: IC50 = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 394.81, ALogP 4.6, HBA 4, HBD 1, PSA 79.62, QED 0.66
Compound (SMILES): Cc1cc(NC(=O)c2occc2C)ccc1N1C(=O)c2cccc(F)c2C1=O
InChIKey: PSIQSWXUYHNQBQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 by calcium mobilization assay
Measurement: IC50 = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 378.36, ALogP 4.09, HBA 4, HBD 1, PSA 79.62, QED 0.7
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)c(C(F)(F)F)c1
InChIKey: KWWIRYRJWPPZAG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 by calcium mobilization assay
Measurement: IC50 = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 414.34, ALogP 4.66, HBA 4, HBD 1, PSA 79.62, QED 0.63
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(C)c3C2=O)c(C(F)(F)F)c1
InChIKey: CVOJZCARFHUPQD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 by calcium mobilization assay
Measurement: IC50 = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 428.37, ALogP 4.97, HBA 4, HBD 1, PSA 79.62, QED 0.6
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(Cl)c3C2=O)c(C(F)(F)F)c1
InChIKey: UPVLWBQZHWZOGU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 by calcium mobilization assay
Measurement: IC50 = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 448.78, ALogP 5.31, HBA 4, HBD 1, PSA 79.62, QED 0.55
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(F)c3C2=O)c(C(F)(F)F)c1
InChIKey: PILNLJIAIVQBCT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 by calcium mobilization assay
Measurement: IC50 = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 432.33, ALogP 4.8, HBA 4, HBD 1, PSA 79.62, QED 0.48
Compound (SMILES): COc1cc(NC(=O)c2occc2C)ccc1N1C(=O)c2ccccc2C1=O
InChIKey: ODJSYSJYVGPFGA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 by calcium mobilization assay
Measurement: IC50 = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 376.37, ALogP 3.65, HBA 5, HBD 1, PSA 88.85, QED 0.7
Compound (SMILES): COc1cc(NC(=O)c2occc2C)ccc1N1C(=O)c2cccc(C)c2C1=O
InChIKey: XQBJOQYHGLHGRJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 by calcium mobilization assay
Measurement: IC50 = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 390.4, ALogP 3.96, HBA 5, HBD 1, PSA 88.85, QED 0.68
Compound (SMILES): COc1cc(NC(=O)c2occc2C)ccc1N1C(=O)c2cccc(Cl)c2C1=O
InChIKey: HTTIWQRQTJDTMJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 by calcium mobilization assay
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 410.81, ALogP 4.3, HBA 5, HBD 1, PSA 88.85, QED 0.65
Compound (SMILES): COc1cc(NC(=O)c2occc2C)ccc1N1C(=O)c2cccc(F)c2C1=O
InChIKey: CCXWRFYLVHVVKD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 by calcium mobilization assay
Measurement: IC50 = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 394.36, ALogP 3.79, HBA 5, HBD 1, PSA 88.85, QED 0.68
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)nc1
InChIKey: CHUOFZCJVIALHY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 by calcium mobilization assay
Measurement: IC50 = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 347.33, ALogP 3.04, HBA 5, HBD 1, PSA 92.51, QED 0.74
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(C)c3C2=O)nc1
InChIKey: GLKLCGNIPXPPEJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 by calcium mobilization assay
Measurement: IC50 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 361.36, ALogP 3.34, HBA 5, HBD 1, PSA 92.51, QED 0.72
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(Cl)c3C2=O)nc1
InChIKey: QFTWJIXNCYSAOI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 by calcium mobilization assay
Measurement: IC50 = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 381.78, ALogP 3.69, HBA 5, HBD 1, PSA 92.51, QED 0.7
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(F)c3C2=O)nc1
InChIKey: KLOKNVATJCZZAJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 by calcium mobilization assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 365.32, ALogP 3.18, HBA 5, HBD 1, PSA 92.51, QED 0.72
Compound (SMILES): Cc1ccoc1C(=O)Nc1cnc(N2C(=O)c3ccccc3C2=O)nc1
InChIKey: SDLBBDLMTIDCII-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 by calcium mobilization assay
Measurement: IC50 = 4677.35 nM (pChEMBL 5.329999923706055)
Descriptors: MW 348.32, ALogP 2.43, HBA 6, HBD 1, PSA 105.4, QED 0.73
Compound (SMILES): Cc1ccoc1C(=O)Nc1cnc(N2C(=O)c3cccc(C)c3C2=O)nc1
InChIKey: KENJGVRNUUTITJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 by calcium mobilization assay
Measurement: IC50 = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 362.35, ALogP 2.74, HBA 6, HBD 1, PSA 105.4, QED 0.72
Compound (SMILES): Cc1ccoc1C(=O)Nc1cnc(N2C(=O)c3cccc(Cl)c3C2=O)nc1
InChIKey: CUJXXKFLURFGGI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 by calcium mobilization assay
Measurement: IC50 = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 382.76, ALogP 3.08, HBA 6, HBD 1, PSA 105.4, QED 0.7
Compound (SMILES): Cc1ccoc1C(=O)Nc1cnc(N2C(=O)c3cccc(F)c3C2=O)nc1
InChIKey: OWRVGJUBYVVVPK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 by calcium mobilization assay
Measurement: IC50 = 5370.32 nM (pChEMBL 5.269999980926514)
Descriptors: MW 366.31, ALogP 2.57, HBA 6, HBD 1, PSA 105.4, QED 0.71
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)c2ccccc12
InChIKey: TYRNWWPPNWABJI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 by calcium mobilization assay
Measurement: IC50 = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 396.4, ALogP 4.79, HBA 4, HBD 1, PSA 79.62, QED 0.5
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(C)c3C2=O)c2ccccc12
InChIKey: WEXKYZXMDCSALY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 by calcium mobilization assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 410.43, ALogP 5.1, HBA 4, HBD 1, PSA 79.62, QED 0.48
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(Cl)c3C2=O)c2ccccc12
InChIKey: HUMXLHHYMMLIPJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 by calcium mobilization assay
Measurement: IC50 = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 430.85, ALogP 5.45, HBA 4, HBD 1, PSA 79.62, QED 0.44
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(F)c3C2=O)c2ccccc12
InChIKey: OIRYAYABMIPBSY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 by calcium mobilization assay
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 414.39, ALogP 4.93, HBA 4, HBD 1, PSA 79.62, QED 0.48
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1F
InChIKey: KRAVUTURLMCULG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 by calcium mobilization assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 364.33, ALogP 3.78, HBA 4, HBD 1, PSA 79.62, QED 0.72
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1Cl
InChIKey: XKLJNZAOGDOIAD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 by calcium mobilization assay
Measurement: IC50 = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 380.79, ALogP 4.29, HBA 4, HBD 1, PSA 79.62, QED 0.69
Compound (SMILES): Cc1cc(N2C(=O)c3ccccc3C2=O)ccc1NC(=O)c1occc1C
InChIKey: IQNDVWAKBUZBNY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 by calcium mobilization assay
Measurement: IC50 = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 360.37, ALogP 3.95, HBA 4, HBD 1, PSA 79.62, QED 0.72
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1C(F)(F)F
InChIKey: UIVLQAWXTZCEKE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 by calcium mobilization assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 414.34, ALogP 4.66, HBA 4, HBD 1, PSA 79.62, QED 0.63
Compound (SMILES): COc1cc(N2C(=O)c3ccccc3C2=O)ccc1NC(=O)c1occc1C
InChIKey: JBQBAJBKVPMONK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 by calcium mobilization assay
Measurement: IC50 = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 376.37, ALogP 3.65, HBA 5, HBD 1, PSA 88.85, QED 0.7
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)cn1
InChIKey: RBWKNYANHZHWSB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 by calcium mobilization assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 347.33, ALogP 3.04, HBA 5, HBD 1, PSA 92.51, QED 0.74
Compound (SMILES): Cc1ccoc1C(=O)Nc1ncc(N2C(=O)c3ccccc3C2=O)cn1
InChIKey: HKENFXOVRHUQKC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 by calcium mobilization assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 348.32, ALogP 2.43, HBA 6, HBD 1, PSA 105.4, QED 0.73
Compound (SMILES): Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCNC4)nc23)c(C(F)(F)F)n1
InChIKey: HQLZZWZMHNTSQF-SNVBAGLBSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human PBMC
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 408.39, ALogP 1.9, HBA 8, HBD 3, PSA 101.17, QED 0.61
Compound (SMILES): Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCNC4)nc23)c(C(F)F)n1
InChIKey: YNYXDDGCGKZVTQ-SNVBAGLBSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant human His-tagged full length IRAK4 expressed in baculovirus expression system using Ser/Thr07 peptide as substrate incubated for 1 hr by Z'lyte assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 390.4, ALogP 1.82, HBA 8, HBD 3, PSA 101.17, QED 0.61
Compound (SMILES): Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4N)nc23)c(Cl)n1
InChIKey: USPNMMQFVJAHQF-NWDGAFQWSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human PBMC
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 388.86, ALogP 2.05, HBA 8, HBD 3, PSA 115.16, QED 0.63
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H]2[C@H](N3CCCC3)CCC[C@H]21
InChIKey: PAVYSOUZQLFNIW-SBHAEUEKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]-DAMGO from mu opioid receptor in guinea pig brain membrane after 120 mins by scintillation counting
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 454.4, ALogP 3.83, HBA 4, HBD 0, PSA 53.09, QED 0.7
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]2[C@@H](N3CCCC3)CCC[C@@H]21
InChIKey: PAVYSOUZQLFNIW-IRFCIJBXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DPDPE from delta opioid receptor in rat brain membrane after 120 mins by scintillation counting
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 454.4, ALogP 3.83, HBA 4, HBD 0, PSA 53.09, QED 0.7
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(Cc2ccc(N(CC(=O)OC)S(C)(=O)=O)cc2)c2ccc(CN(Cc3ccccc3)S(C)(=O)=O)cc2)cc1
InChIKey: YTCGRVBJVOVVMK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP1 (unknown origin) assessed as hydrolysis of pNPP to pNP after 30 mins
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 729.9, ALogP 4.38, HBA 9, HBD 0, PSA 147.67, QED 0.15
Compound (SMILES): C[C@@H](Oc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl)c1cccnn1
InChIKey: NEIWTLNQTVXJFF-SECBINFHSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of kynurenine monooxygenase (unknown origin) by MS rapidfire assay
Measurement: IC50 < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 363.76, ALogP 2.65, HBA 7, HBD 1, PSA 107.45, QED 0.72
Compound (SMILES): COC(=O)CN(c1ccc(CN(c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)S(=O)(=O)Cc2ccccc2)cc1)S(C)(=O)=O
InChIKey: SJXZJHJITFKNHI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) assessed as hydrolysis of pNPP to pNP after 30 mins
Measurement: IC50 = 11640 nM (pChEMBL 4.929999828338623)
Descriptors: MW 685.85, ALogP 4.13, HBA 8, HBD 0, PSA 138.44, QED 0.18
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2ccc(N(Cc3ccc(N(CC(=O)OC)S(=O)(=O)CC)cc3)S(=O)(=O)Cc3ccccc3)cc2)cc1
InChIKey: UZZUVIVTTDXMEL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP1 (unknown origin) assessed as hydrolysis of pNPP to pNP after 30 mins
Measurement: IC50 = 11360 nM (pChEMBL 4.949999809265137)
Descriptors: MW 715.87, ALogP 4.75, HBA 9, HBD 1, PSA 156.46, QED 0.16
Compound (SMILES): O=c1ccc(-c2ccc(OCc3ccc4ccccc4n3)cc2)c(-c2ccc(F)cc2)[nH]1
InChIKey: OOOKPENMJKOYJM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Mus musculus
UniProt: Q8CA95
Assay: Inhibition of mouse PDE10A using [3H]cAMP/cAMP as substrate assessed as hydrolysis of [3H]cAMP to [3H]AMP after 30 mins by scintillation proximity assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 422.46, ALogP 5.98, HBA 3, HBD 1, PSA 54.98, QED 0.38
Compound (SMILES): Cn1cc(-c2cc3c(-c4cccc(O[C@@H]5CCCNC5)n4)n[nH]c3cn2)cn1
InChIKey: XJYVGYJMUZECDN-CQSZACIVSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of Pim3 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 375.44, ALogP 2.55, HBA 7, HBD 2, PSA 93.54, QED 0.57
Compound (SMILES): Cn1cc(-c2cc3c(-c4cccc(N5CCC[C@@H](N)C5)n4)n[nH]c3cn2)cn1
InChIKey: UZSKGLPUMSUOBY-CQSZACIVSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of Pim3 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 0.021 nM (pChEMBL 10.680000305175781)
Descriptors: MW 374.45, ALogP 2.35, HBA 7, HBD 2, PSA 101.54, QED 0.57
Compound (SMILES): Cn1cc(-c2cc3c(-c4cccc(N5CC[C@@H](N)C5)n4)n[nH]c3cn2)cn1
InChIKey: NVIMRDPIWGJULC-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 360.43, ALogP 1.96, HBA 7, HBD 2, PSA 101.54, QED 0.58
Compound (SMILES): Cn1cc(-c2cc3c(-c4cccc(N5CCC[C@H](N)C5)n4)n[nH]c3cn2)cn1
InChIKey: UZSKGLPUMSUOBY-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 374.45, ALogP 2.35, HBA 7, HBD 2, PSA 101.54, QED 0.57
Compound (SMILES): Cn1cc(-c2cc3c(-c4cccc(N5CCC[C@@H](N)C5)c4)n[nH]c3cn2)cn1
InChIKey: UKAGZEMTXTYYHX-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of Pim3 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 373.46, ALogP 2.95, HBA 6, HBD 2, PSA 88.65, QED 0.58
Compound (SMILES): CCn1cc(-c2cc3c(-c4cccc(N5CCNCC5)n4)n[nH]c3cn2)cn1
InChIKey: BVEIZVVTRHJPMZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of Pim3 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 0.041 nM (pChEMBL 10.390000343322754)
Descriptors: MW 374.45, ALogP 2.31, HBA 7, HBD 2, PSA 87.55, QED 0.57
Compound (SMILES): c1cc(-c2n[nH]c3cnc(C4CCCOC4)cc23)nc(N2CCNCC2)c1
InChIKey: QKRLKEOSBXNMGP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of Pim3 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 364.45, ALogP 2.32, HBA 6, HBD 2, PSA 78.96, QED 0.74
Compound (SMILES): O=C1CN(c2cc3c(-c4cccc(N5CCNCC5)n4)n[nH]c3cn2)CCN1
InChIKey: FTQIZXVNFDCIQI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of Pim3 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 378.44, ALogP 0.37, HBA 7, HBD 3, PSA 102.07, QED 0.6
Compound (SMILES): c1cc(-c2n[nH]c3cnc(N4CCOCC4)cc23)nc(N2CCNCC2)c1
InChIKey: QIMHWUWINRBUSR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of Pim3 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 365.44, ALogP 1.27, HBA 7, HBD 2, PSA 82.2, QED 0.72
Compound (SMILES): Cn1cc(-c2cc3c(-c4ccccn4)n[nH]c3cn2)cn1
InChIKey: MILQRCUVJFKCQR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of Pim3 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 276.3, ALogP 2.42, HBA 5, HBD 1, PSA 72.28, QED 0.61
Compound (SMILES): Cn1cc(-c2cc3c(-c4cccc(N5CCCNCC5)n4)n[nH]c3cn2)cn1
InChIKey: PAKQZSJYQOIVOH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of Pim3 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 374.45, ALogP 2.22, HBA 7, HBD 2, PSA 87.55, QED 0.57
Compound (SMILES): Cn1cc(-c2cc3c(-c4cccc(C5CCNCC5)n4)n[nH]c3cn2)cn1
InChIKey: DPCSEKLXKDUSOY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of Pim3 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 359.44, ALogP 2.89, HBA 6, HBD 2, PSA 84.31, QED 0.59
Compound (SMILES): CCn1cncc(-c2cc3c(-c4cccc(N5CCNCC5)n4)n[nH]c3cn2)c1=O
InChIKey: BAUZKJYZGGFFLL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of Pim3 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 402.46, ALogP 1.67, HBA 8, HBD 2, PSA 104.62, QED 0.53
Compound (SMILES): Cn1cc(-c2cc3c(-c4cccc(N5CCNCC5)n4)n[nH]c3cn2)cn1
InChIKey: DDJSMJOXPLNBBR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of Pim3 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 0.017 nM (pChEMBL 10.770000457763672)
Descriptors: MW 360.43, ALogP 1.83, HBA 7, HBD 2, PSA 87.55, QED 0.58
Compound (SMILES): N#CCn1cc(-c2cc3c(-c4cccc(N5CCNCC5)n4)n[nH]c3cn2)cn1
InChIKey: SVYHADKWCWQANW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of Pim3 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 385.44, ALogP 1.82, HBA 8, HBD 2, PSA 111.34, QED 0.55
Compound (SMILES): c1cc(-c2n[nH]c3cnc(-c4cnn(CC5CC5)c4)cc23)nc(N2CCNCC2)c1
InChIKey: REZOXLPEJRXIEV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of Pim3 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 0.016 nM (pChEMBL 10.800000190734863)
Descriptors: MW 400.49, ALogP 2.7, HBA 7, HBD 2, PSA 87.55, QED 0.54
Compound (SMILES): c1cc(-c2n[nH]c3cnc(-n4ccnc4)cc23)nc(N2CCNCC2)c1
InChIKey: BDYUVBLOKBRWER-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of Pim3 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 346.4, ALogP 1.62, HBA 7, HBD 2, PSA 87.55, QED 0.59
Compound (SMILES): NC(=O)Cc1cc2c(-c3cccc(N4CCNCC4)n3)n[nH]c2cn1
InChIKey: HNEODCCAWZXTMR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of Pim3 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 337.39, ALogP 0.46, HBA 6, HBD 3, PSA 112.82, QED 0.64
Compound (SMILES): NC(=O)Nc1cc2c(-c3cccc(N4CCNCC4)n3)n[nH]c2cn1
InChIKey: KFQYYKRUXDSCRR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of Pim3 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 338.38, ALogP 0.92, HBA 6, HBD 4, PSA 124.85, QED 0.56
Compound (SMILES): CN1C(=O)CN(c2cc3c(-c4cccc(N5CCNCC5)n4)n[nH]c3cn2)C1=O
InChIKey: KIBZGUOKQUDIFC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of Pim3 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 392.42, ALogP 0.83, HBA 7, HBD 2, PSA 110.35, QED 0.64
Compound (SMILES): Fc1ccccc1-c1n[nH]c2cnc(-c3cnccc3O[C@@H]3CCCNC3)cc12
InChIKey: FHAPDLVADXCIGY-CQSZACIVSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of Pim3 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 389.43, ALogP 3.96, HBA 5, HBD 2, PSA 75.72, QED 0.55
Compound (SMILES): Cc1n[nH]c2cnc(-c3cncc(N4CCC(N)CC4)n3)cc12
InChIKey: GOURHBOOQWGQNN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of Pim3 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 309.38, ALogP 1.65, HBA 6, HBD 2, PSA 96.61, QED 0.75
Compound (SMILES): NC1CCN(c2cncc(-c3cc4c(-c5ccccc5F)n[nH]c4cn3)n2)CC1
InChIKey: GZNLJOZSXCJLOV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of Pim3 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 389.44, ALogP 3.15, HBA 6, HBD 2, PSA 96.61, QED 0.56
Compound (SMILES): NCCNc1cccc(-c2n[nH]c3cnc(-c4cccnc4)cc23)n1
InChIKey: OUQSBZMPAZAVIV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of Pim3 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 331.38, ALogP 2.45, HBA 6, HBD 3, PSA 105.4, QED 0.52
Compound (SMILES): c1cncc(-c2cc3c(-c4cccc(N5CCNCC5)n4)n[nH]c3cn2)c1
InChIKey: XVJJTRNNWYKRTH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of Pim3 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 357.42, ALogP 2.49, HBA 6, HBD 2, PSA 82.62, QED 0.59
Compound (SMILES): Cc1cncc(-c2cc3c(-c4cccc(N5CCNCC5)n4)n[nH]c3cn2)c1
InChIKey: HWAQNGBXVSEQHM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of Pim3 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 0.037 nM (pChEMBL 10.430000305175781)
Descriptors: MW 371.45, ALogP 2.8, HBA 6, HBD 2, PSA 82.62, QED 0.58
Compound (SMILES): Cc1cncc(-c2cc3c(-c4cccc(N5CCNCC5)n4)n[nH]c3cn2)n1
InChIKey: DXFVPMMMQNXSOZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of Pim3 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 372.44, ALogP 2.19, HBA 7, HBD 2, PSA 95.51, QED 0.57
Compound (SMILES): c1cncc(-c2cc3cn[nH]c3cn2)c1
InChIKey: WURAEMNOPASLHC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of Pim3 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 196.21, ALogP 2.02, HBA 3, HBD 1, PSA 54.46, QED 0.65
Compound (SMILES): O=C(Nc1cn[nH]c1)c1cccnc1
InChIKey: YOVPEUNLYJIRJF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of Pim3 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 188.19, ALogP 1.06, HBA 3, HBD 2, PSA 70.67, QED 0.74
Compound (SMILES): Cc1n[nH]c2cnc(-c3cccnc3)cc12
InChIKey: UQUBWQXJXQJXPB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 210.24, ALogP 2.33, HBA 3, HBD 1, PSA 54.46, QED 0.67
Compound (SMILES): Cc1c[nH]c2cnc(-c3cccnc3)cc12
InChIKey: LFZBWWRGJUKDPI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of Pim3 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 209.25, ALogP 2.93, HBA 2, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): Cc1n[nH]c2cnc(-c3cn[nH]c3)cc12
InChIKey: MPJZDLDOQBVNLJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of Pim3 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 199.22, ALogP 1.66, HBA 3, HBD 2, PSA 70.25, QED 0.63
Compound (SMILES): Cc1n[nH]c2ccc(-c3cn[nH]c3)cc12
InChIKey: PLIREJBVFKOWNR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of Pim3 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 198.23, ALogP 2.26, HBA 2, HBD 2, PSA 57.36, QED 0.63
Compound (SMILES): c1ccc(-c2n[nH]c3cnc(-c4cccnc4)cc23)cc1
InChIKey: OQULQTMKDZGXOL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of Pim3 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 272.31, ALogP 3.69, HBA 3, HBD 1, PSA 54.46, QED 0.61
Compound (SMILES): c1ccc(-c2n[nH]c3cnc(-c4cccnc4)cc23)nc1
InChIKey: KBGGFQXKCDNJOX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM Kinase Binding Activity Assay: PIM-1, PIM-2, and PIM-3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J. F., and He, Q. Y. (2005) Expert Rev. Proteomics, 2:649-657). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). Reaction Buffer contained 10 mM HEPES, pH 7.2, 10 mM MgCl2, 0.01% Tween 20, 2 mM DTT. Termination Buffer contained 190 mM HEPES, pH 7.2, 0.015% Brij-35, 0.2% Coating Reagent 3 (Caliper Life Sciences, Hopkinton, Mass.), 20 mM EDTA. Separation Buffer contained 100 mM HEPES, pH 7.2, 0.015% Brij-35, 0.1% Coating Reagent 3, 1:200 Coating Reagent 8 (Caliper Life Sciences, Hopkinton, Mass.), 10 mM EDTA and 5% DMSO.
Measurement: Ki = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 273.3, ALogP 3.08, HBA 4, HBD 1, PSA 67.35, QED 0.61
Compound (SMILES): Cc1n[nH]c2cnc(-c3cnccc3N3CCC[C@H](N)C3)cc12
InChIKey: CTZLOSFKKPCJDH-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of Pim3 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 308.39, ALogP 2.26, HBA 5, HBD 2, PSA 83.72, QED 0.76
Compound (SMILES): N[C@H]1CCCN(c2ccncc2-c2cc3c(-c4ccccc4F)n[nH]c3cn2)C1
InChIKey: VZZLTWZEAQOFRD-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of Pim3 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 388.45, ALogP 3.75, HBA 5, HBD 2, PSA 83.72, QED 0.56
Compound (SMILES): c1ccc(N2CCN(CCCOc3ccc(-c4nc5ccccc5o4)cc3)CC2)cc1
InChIKey: QBIQXEYXJORJLM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat cerebral cortex homogenates after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 413.52, ALogP 5.09, HBA 5, HBD 0, PSA 41.74, QED 0.4
Compound (SMILES): Clc1cccc(N2CCN(CCCOc3ccc(-c4nc5ccccc5o4)cc3)CC2)c1Cl
InChIKey: LQRRYCPMPKPDKI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat cerebral cortex homogenates after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 482.41, ALogP 6.39, HBA 5, HBD 0, PSA 41.74, QED 0.29
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(CCCOc3ccc(-c4nc5ccccc5o4)cc3)CC2)c1
InChIKey: PVSUEYDGEQXFQJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat cerebral cortex homogenates after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 481.52, ALogP 6.1, HBA 5, HBD 0, PSA 41.74, QED 0.3
Compound (SMILES): Cc1cccc(N2CCN(CCCOc3ccc(-c4nc5ccccc5o4)cc3)CC2)c1C
InChIKey: CLELJDWLAJNMSA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat cerebral cortex homogenates after 60 mins by liquid scintillation counting
Measurement: Ki = 4689.1 nM (pChEMBL 5.329999923706055)
Descriptors: MW 441.58, ALogP 5.7, HBA 5, HBD 0, PSA 41.74, QED 0.34
Compound (SMILES): c1ccc(N2CCN(CCCOc3ccc(-c4nc5ccccc5o4)cc3)CC2)nc1
InChIKey: GKGJGKJYBXXPBA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat cerebral cortex homogenates after 60 mins by liquid scintillation counting
Measurement: Ki = 1988.2 nM (pChEMBL 5.699999809265137)
Descriptors: MW 414.51, ALogP 4.48, HBA 6, HBD 0, PSA 54.63, QED 0.42
Compound (SMILES): c1ccc2c(c1)OCC(CN1CCN(CCCOc3ccc(-c4nc5ccccc5o4)cc3)CC1)O2
InChIKey: LTBPWXMCJRDIKD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat cerebral cortex homogenates after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 485.58, ALogP 4.72, HBA 7, HBD 0, PSA 60.2, QED 0.33
Compound (SMILES): c1ccc2oc(-c3ccc(OCCCN4CCC(c5nc6ccccc6o5)CC4)cc3)nc2c1
InChIKey: LPQJKQOHGVKYSK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat cerebral cortex homogenates after 60 mins by liquid scintillation counting
Measurement: Ki = 568.1 nM (pChEMBL 6.25)
Descriptors: MW 453.54, ALogP 6.28, HBA 6, HBD 0, PSA 64.53, QED 0.27
Compound (SMILES): c1ccc2oc(-c3ccc(OCCCN4CCC(c5nc6ccccc6s5)CC4)cc3)nc2c1
InChIKey: CFVAAXIVOJKSJZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat cerebral cortex homogenates after 60 mins by liquid scintillation counting
Measurement: Ki = 146.2 nM (pChEMBL 6.829999923706055)
Descriptors: MW 469.61, ALogP 6.75, HBA 6, HBD 0, PSA 51.39, QED 0.25
Compound (SMILES): COc1ccccc1N1CCN(CCCOc2ccc(-c3nc4ccccc4o3)cc2)CC1
InChIKey: MJHYYYGWONMZQV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat cerebral cortex homogenates after 60 mins by liquid scintillation counting
Measurement: Ki = 46.8 nM (pChEMBL 7.329999923706055)
Descriptors: MW 443.55, ALogP 5.09, HBA 6, HBD 0, PSA 50.97, QED 0.35