lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(OCCc1ccc(F)cc1)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: NEUFWHZAVWYYSZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of human adenosine A3 receptor
Measurement: IC50 = 4210 nM (pChEMBL 5.380000114440918)
Descriptors: MW 496.57, ALogP 6.01, HBA 3, HBD 0, PSA 32.78, QED 0.36
Compound (SMILES): Cc1cc(Cc2cc(C)c(O)c(C(=O)O)c2)cc(C(=O)O)c1O
InChIKey: UPLNCYRSCVJILM-UHFFFAOYSA-N
Target: High mobility group protein B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09429
Assay: Binding affinity to HMGB1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 316.31, ALogP 2.7, HBA 4, HBD 4, PSA 115.06, QED 0.69
Compound (SMILES): O=C(O)c1cc(Cc2ccc(O)c(C(=O)O)c2)ccc1O
InChIKey: JWQFKVGACKJIAV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against strand transfer of HIV-1 integrase in experiment 1
Measurement: IC50 = 60400 nM (pChEMBL 4.21999979019165)
Descriptors: MW 288.25, ALogP 2.08, HBA 4, HBD 4, PSA 115.06, QED 0.68
Compound (SMILES): Cn1c(O)nc2cc(C#CCN3CCC(Cc4ccccc4)CC3)ccc21
InChIKey: ITOPMTGVJBWGKJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Concentration required for 50% Inhibition of responses at cloned NR1A/2C NMDA expressed in Xenopus oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.47, ALogP 3.59, HBA 4, HBD 1, PSA 41.29, QED 0.73
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1
InChIKey: FYGULVAWGIBPEL-DHZHZOJOSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Antagonist activity at NR2B NMDA receptor in Wistar rat neocortical cells assessed as inhibition of NMDA-evoked elevation of intracellular calcium concentration
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 321.42, ALogP 3.89, HBA 2, HBD 1, PSA 40.54, QED 0.87
Compound (SMILES): N=C(N)N1CCCC(C[C@H](NC(=O)[C@@H]2CC[C@H]3CN(C(=O)CCc4ccccc4)CC(=O)N32)C(=O)c2nccs2)C1
InChIKey: MBTNEZJRUOUOHC-KVROEHFOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity towards Thrombin
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 579.73, ALogP 1.64, HBA 7, HBD 3, PSA 152.79, QED 0.23
Compound (SMILES): Oc1nc2cc(C#CCN3CCC(Cc4ccccc4)CC3)ccc2[nH]1
InChIKey: JJEXWPHPFZLTCU-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Concentration required for 50% Inhibition of responses at cloned NR1A/2C NMDA expressed in Xenopus oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.45, ALogP 3.57, HBA 3, HBD 2, PSA 52.15, QED 0.71
Compound (SMILES): CCCCCCCCCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@H]2C
InChIKey: IHGFBAKIGVPJDC-DGCGVQPYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition against delta receptor from displacement studies using 1.5 nM [3H]DPDPE in rhesus monkey cortex membrane
Measurement: Ki = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 343.56, ALogP 5.67, HBA 2, HBD 1, PSA 23.47, QED 0.61
Compound (SMILES): CCCCCCCCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@H]2C
InChIKey: KRRIOBULVTVQLP-OWHMDLSXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition against delta receptor from displacement studies using 1.5 nM [3H]DPDPE in rhesus monkey cortex membrane
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 329.53, ALogP 5.28, HBA 2, HBD 1, PSA 23.47, QED 0.69
Compound (SMILES): CCCN(CCC)C1CCc2cc(OS(=O)(=O)C(F)(F)F)ccc2C1
InChIKey: BGPASGZLQNQAAZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor in homogenated rat brain tissue, using by [3H]8-OH-DPAT as radioligand
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 379.44, ALogP 3.89, HBA 4, HBD 0, PSA 46.61, QED 0.53
Compound (SMILES): Sc1nc2cc(C#CCN3CCC(Cc4ccccc4)CC3)ccc2[nH]1
InChIKey: SRVHJDODNPSAAA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Concentration required for 50% Inhibition of responses at cloned NR1A/2C NMDA expressed in Xenopus oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.51, ALogP 4.16, HBA 3, HBD 2, PSA 31.92, QED 0.54
Compound (SMILES): O=C1Cc2cc(C#CCN3CCC(Cc4ccccc4)CC3)ccc2N1
InChIKey: LYIUKQISXUHOKK-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Concentration required for 50% Inhibition of responses at cloned NR1A/2C NMDA expressed in Xenopus oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.46, ALogP 3.49, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CCCN(CCC)C1CCc2c(cccc2OS(=O)(=O)C(F)(F)F)C1
InChIKey: GQWGKLIYDKGPRT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor in homogenated rat brain tissue, using by [3H]8-OH-DPAT as radioligand
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 379.44, ALogP 3.89, HBA 4, HBD 0, PSA 46.61, QED 0.53
Compound (SMILES): CNC(=O)C(NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C
InChIKey: OCSMOTCMPXTDND-JKIOLJMWSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3 (MMP-3).
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 331.41, ALogP -0.21, HBA 5, HBD 5, PSA 127.76, QED 0.33
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: HSIJKUAIIWWPSW-RDYJSRSKSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Affinity against Neuropeptide Y receptor Y1 in SK-N-MC cell line
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 2004.29
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCC)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: OILISECDVFBMHL-NURWRMOQSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Affinity against Neuropeptide Y receptor Y1 in SK-N-MC cell line
Measurement: IC50 = 1586 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1931.24
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: KEDRBXUCOAMDMD-HFSMTEEUSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Affinity against Neuropeptide Y receptor Y1 in SK-N-MC cell line
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 2004.29
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: YHHVDDWWOBXMTB-INFBVQAXSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Affinity against Neuropeptide Y receptor Y1 in SK-N-MC cell line
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1899.24
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@H](CN[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)CC(C)C
InChIKey: NBIBTUCLGPDVIY-VOCUQTSTSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Affinity against Neuropeptide Y receptor Y1 in SK-N-MC cell line
Measurement: IC50 = 735 nM (pChEMBL 6.130000114440918)
Descriptors: MW 1917.26
Compound (SMILES): CCCN(CCC)C1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1
InChIKey: JVSIKYVCSMXDOZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor in homogenated rat brain tissue, using by [3H]8-OH-DPAT as radioligand
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 379.44, ALogP 3.89, HBA 4, HBD 0, PSA 46.61, QED 0.53
Compound (SMILES): O=c1ncn2nc(Sc3ccc(F)cc3Cl)ccc2c1-c1c(Cl)cccc1Cl
InChIKey: NAKJVILZJGYGJO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human PBMC assessed as inhibition of LPS-induced TNFalpha production after 16 to 18 hrs by ELISA
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 452.73, ALogP 6.01, HBA 5, HBD 0, PSA 47.26, QED 0.38
Compound (SMILES): Oc1nc2ccccc2c(O)c1-c1ccccc1
InChIKey: WNISVGSZMGXKHE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 237.26, ALogP 3.31, HBA 3, HBD 2, PSA 53.35, QED 0.68
Compound (SMILES): C/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1ccc(O)cc1
InChIKey: HMVKGJOHYRCQRV-XNTDXEJSSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 271.28, ALogP 3.14, HBA 5, HBD 2, PSA 87.76, QED 0.51
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(N)=O)C(c1ccccc1)c1ccccc1)[C@@H](C)O)C(C)C
InChIKey: VERGKLFADWMPPI-KZWPSOAPSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Affinity against Neuropeptide Y receptor Y1 in SK-N-MC cell line
Measurement: IC50 = 1248 nM (pChEMBL 5.900000095367432)
Descriptors: MW 1991.34
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)CN[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: MNCULJIHDZWGTF-JEDCGELUSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Affinity against Neuropeptide Y receptor Y1 in SK-N-MC cell line
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1917.26
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CN[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)Cc1ccc(O)cc1
InChIKey: VPKFYUJSVUQOFN-VOCUQTSTSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Affinity against Neuropeptide Y receptor Y1 in SK-N-MC cell line
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 1917.26
Compound (SMILES): C[C@H]1C2Cc3ccc(O)cc3[C@@]1(C)CCN2
InChIKey: DXESFJJJWBHLJX-NCMRHJMASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition against delta receptor from displacement studies using 1.5 nM [3H]DPDPE in rhesus monkey cortex membrane
Measurement: Ki = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 217.31, ALogP 2.2, HBA 2, HBD 2, PSA 32.26, QED 0.7
Compound (SMILES): C(#Cc1ccc2[nH]ncc2c1)CN1CCC(Cc2ccccc2)CC1
InChIKey: KIDRVLWOPFGWLW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane assessed as inhibition constant measured after 120 mins by scintillation counting method
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 329.45, ALogP 3.87, HBA 2, HBD 1, PSA 31.92, QED 0.74
Compound (SMILES): CCCCCCCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@H]2C
InChIKey: QFTVLWSOZNQXAE-SVPGJFCKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition against delta receptor from displacement studies using 1.5 nM [3H]DPDPE in rhesus monkey cortex membrane
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 315.5, ALogP 4.89, HBA 2, HBD 1, PSA 23.47, QED 0.76
Compound (SMILES): O=c1ncn2nc(Sc3ccccc3)ccc2c1-c1c(Cl)cccc1Cl
InChIKey: HVIHYFPILKEGDC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human PBMC assessed as inhibition of LPS-induced TNFalpha production after 16 to 18 hrs by ELISA
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 400.29, ALogP 5.21, HBA 5, HBD 0, PSA 47.26, QED 0.47
Compound (SMILES): C(#Cc1ccc2[nH]nnc2c1)CN1CCC(Cc2ccccc2)CC1
InChIKey: AEWQMIPGNFXAOS-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Concentration required for 50% Inhibition of responses at cloned NR1A/2C NMDA expressed in Xenopus oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.44, ALogP 3.26, HBA 3, HBD 1, PSA 44.81, QED 0.75
Compound (SMILES): C(#Cc1ccc2[nH]ccc2c1)CN1CCC(Cc2ccccc2)CC1
InChIKey: BNDIBKWJLYSUCC-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Concentration required for 50% Inhibition of responses at cloned NR1A/2C NMDA expressed in Xenopus oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.46, ALogP 4.47, HBA 1, HBD 1, PSA 19.03, QED 0.7
Compound (SMILES): O=C(O)COc1cc(Cc2cc(OCc3ccccc3)c(Cc3cc(OCc4ccccc4)c(Cc4cc(OCc5ccccc5)c(Cc5cc(O)ccc5OCC(=O)O)cc4OCC(=O)O)cc3OCC(=O)O)cc2OCC(=O)O)c(OCc2ccccc2)cc1CO
InChIKey: OISXGAIRGJIAOA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin at pH 7.5 in HEPES buffer containing 200 mM NaCl with substrate Bz-Phe-Val-Arg-pNA.
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 1279.31
Compound (SMILES): CCCCCCCCCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@H]2C
InChIKey: IHGFBAKIGVPJDC-APBNVXTGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition against delta receptor from displacement studies using 1.5 nM [3H]DPDPE in rhesus monkey cortex membrane
Measurement: Ki = 2934 nM (pChEMBL 5.53000020980835)
Descriptors: MW 343.56, ALogP 5.67, HBA 2, HBD 1, PSA 23.47, QED 0.61
Compound (SMILES): C(#Cc1ccc2[nH]ncc2c1)CCN1CCC(Cc2ccccc2)CC1
InChIKey: JTHIYPHEWHYVLG-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Concentration required for 50% Inhibition of responses at cloned NR1A/2C NMDA expressed in Xenopus oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.47, ALogP 4.26, HBA 2, HBD 1, PSA 31.92, QED 0.72
Compound (SMILES): C(#Cc1ccc2cc[nH]c2c1)CCN1CCC(Cc2ccccc2)CC1
InChIKey: BMYDNQTXJRAKSD-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Concentration required for 50% Inhibition of responses at cloned NR1A/2C N-methyl-D-aspartate (NMDA) expressed in Xenopus oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.49, ALogP 4.86, HBA 1, HBD 1, PSA 19.03, QED 0.67
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: NDQIPMDOGHILHE-UXUJTPOBSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Affinity against Neuropeptide Y receptor Y1 in SK-N-MC cell line
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1931.24
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O
InChIKey: HLCAOWYKHUMMEE-MRHBQENESA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Affinity against Neuropeptide Y receptor Y1 in SK-N-MC cell line
Measurement: IC50 = 2.69 nM (pChEMBL 8.569999694824219)
Descriptors: MW 4224.71
Compound (SMILES): CN(C)CCCCN1CCc2cc(Cl)c(O)cc2C(c2ccccc2)C1
InChIKey: JMLZYVMMUDKHMM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat striatal membranes, using [3H]sulpiride as radioligand.
Measurement: Ki = 4130 nM (pChEMBL 5.380000114440918)
Descriptors: MW 372.94, ALogP 4.38, HBA 3, HBD 1, PSA 26.71, QED 0.76
Compound (SMILES): Cc1cc(Cl)ccc1Sc1ccc2c(-c3c(Cl)cccc3Cl)c(=O)ncn2n1
InChIKey: RASGAWVMUIIYGF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human PBMC assessed as inhibition of LPS-induced TNFalpha production after 16 to 18 hrs by ELISA
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 448.76, ALogP 6.18, HBA 5, HBD 0, PSA 47.26, QED 0.38
Compound (SMILES): O=c1ncn2nc(Sc3cccc(Cl)c3)ccc2c1-c1c(Cl)cccc1Cl
InChIKey: PDLOZSUJEHDJCF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human PBMC assessed as inhibition of LPS-induced TNFalpha production after 16 to 18 hrs by ELISA
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 434.74, ALogP 5.87, HBA 5, HBD 0, PSA 47.26, QED 0.4
Compound (SMILES): CCCCCCCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@H]2C
InChIKey: QFTVLWSOZNQXAE-GSZILNDISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition against delta receptor from displacement studies using 1.5 nM [3H]DPDPE in rhesus monkey cortex membrane
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 315.5, ALogP 4.89, HBA 2, HBD 1, PSA 23.47, QED 0.76
Compound (SMILES): O=c1ncn2nc(Sc3ccc(F)c(Cl)c3)ccc2c1-c1c(Cl)cccc1Cl
InChIKey: WCLWBZMXDKHZAL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human PBMC assessed as inhibition of LPS-induced TNFalpha production after 16 to 18 hrs by ELISA
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 452.73, ALogP 6.01, HBA 5, HBD 0, PSA 47.26, QED 0.38
Compound (SMILES): CCc1c(C(C)C)nc(C(C)C)c(C(C)O)c1-c1ccc(F)cc1O
InChIKey: HMAMWDQIZIGXCH-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity of first enantiomer (E1) against human glucagon receptor was determined
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 345.46, ALogP 5.46, HBA 3, HBD 2, PSA 53.35, QED 0.76
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccsc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: IFVFNTSUQVFIPC-ORNBHVQKSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Affinity against Neuropeptide Y receptor Y1 in SK-N-MC cell line
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 1921.27
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)CN[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: XGTHDVUIUKKLMY-JEDCGELUSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Affinity against Neuropeptide Y receptor Y1 in SK-N-MC cell line
Measurement: IC50 = 1248 nM (pChEMBL 5.900000095367432)
Descriptors: MW 1917.26
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: LWJYJKSLQABRDO-MFSQMSBFSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Affinity against Neuropeptide Y receptor Y1 in SK-N-MC cell line
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 2077.35
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: GHZDTANYDBSHNU-IOZNDOSASA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Affinity against Neuropeptide Y receptor Y1 in SK-N-MC cell line
Measurement: IC50 = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 1849.18
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N2CCO[C@@H]12)OCc1ccccc1
InChIKey: VYRSXJDNPISAMG-UEXGIBASSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In vitro Inhibitory activity against Cathepsin K cysteine protease by using Cbz-Phe-Arg-AMC
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 409.44, ALogP 1.21, HBA 5, HBD 2, PSA 96.97, QED 0.67
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: XYGISTKWICJNMB-PCIBKGKQSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Affinity against Neuropeptide Y receptor Y1 in SK-N-MC cell line
Measurement: IC50 = 76.95 nM (pChEMBL 7.110000133514404)
Descriptors: MW 1954.28
Compound (SMILES): CCCCCN1CC[C@@]2(C)c3cc(O)ccc3CC1[C@H]2C
InChIKey: XPPRDCVATUTJON-LVYUKURTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa from guinea pig brain, using [3H](-)-bremazocine as radioligand.
Measurement: Ki = 1988 nM (pChEMBL 5.699999809265137)
Descriptors: MW 287.45, ALogP 4.11, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): CCCCCCN1CC[C@@]2(C)c3cc(O)ccc3CC1[C@H]2C
InChIKey: ZGKAPJYBJLXXMX-CSKFVBRQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition against delta receptor from displacement studies using 1.5 nM [3H]DPDPE in rhesus monkey cortex membrane
Measurement: Ki = 788 nM (pChEMBL 6.099999904632568)
Descriptors: MW 301.47, ALogP 4.5, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N2CCS(=O)(=O)[C@@H]12)OCc1ccccc1
InChIKey: PACZTXUZEYVPIY-UEXGIBASSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Cbz-Phe-Arg-AMC binding to Cathepsin K cysteine protease
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 457.51, ALogP 0.61, HBA 6, HBD 2, PSA 121.88, QED 0.59
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N2CCCS(=O)(=O)[C@@H]12)OCc1ccccc1
InChIKey: VNPYOKYKSQYFRB-JQVVWYNYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Cbz-Phe-Arg-AMC binding to Cathepsin K cysteine protease
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 471.54, ALogP 1, HBA 6, HBD 2, PSA 121.88, QED 0.58
Compound (SMILES): O=C(N[C@@H](CC1CCCCC1)C(=O)N[C@@H]1C(=O)N2CCS(=O)(=O)[C@@H]12)OCc1ccccc1
InChIKey: TWOOZSOQPIWDLA-UEXGIBASSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Cbz-Phe-Arg-AMC binding to Cathepsin K cysteine protease
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 463.56, ALogP 1.33, HBA 6, HBD 2, PSA 121.88, QED 0.59
Compound (SMILES): CCCCCCCCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@H]2C
InChIKey: KRRIOBULVTVQLP-UCLFCPHBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition against delta receptor from displacement studies using 1.5 nM [3H]DPDPE in rhesus monkey cortex membrane
Measurement: Ki = 1586 nM (pChEMBL 5.800000190734863)
Descriptors: MW 329.53, ALogP 5.28, HBA 2, HBD 1, PSA 23.47, QED 0.69
Compound (SMILES): CCCCCCCCCCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@H]2C
InChIKey: DDQBFKNOKOZBQK-IUFWLTQMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition against delta receptor from displacement studies using 1.5 nM [3H]DPDPE in rhesus monkey cortex membrane
Measurement: Ki = 2584 nM (pChEMBL 5.590000152587891)
Descriptors: MW 357.58, ALogP 6.06, HBA 2, HBD 1, PSA 23.47, QED 0.54
Compound (SMILES): Cc1ccc(Sc2ccc3c(-c4c(Cl)cccc4Cl)c(=O)ncn3n2)cc1
InChIKey: MXXBYPWGYJAZAS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human PBMC assessed as inhibition of LPS-induced TNFalpha production after 16 to 18 hrs by ELISA
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 414.32, ALogP 5.52, HBA 5, HBD 0, PSA 47.26, QED 0.44
Compound (SMILES): O=c1ncn2nc(Sc3ccc(F)cc3)ccc2c1-c1c(Cl)cccc1Cl
InChIKey: XESVXURLFDSJCA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human PBMC assessed as inhibition of LPS-induced TNFalpha production after 16 to 18 hrs by ELISA
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 418.28, ALogP 5.35, HBA 5, HBD 0, PSA 47.26, QED 0.45
Compound (SMILES): CCN1CC[C@@]2(C)c3cc(O)ccc3CC1[C@H]2C
InChIKey: ZMAYVLNGIHEQKO-HAIWGOBWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition against delta receptor from displacement studies using 1.5 nM [3H]DPDPE in rhesus monkey cortex membrane
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 245.37, ALogP 2.94, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): C[C@@H]1C2Cc3ccc(O)cc3[C@]1(C)CCN2C
InChIKey: YGSVZRIZCHZUHB-GIFVDNBISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition against delta receptor from displacement studies using 1.5 nM [3H]DPDPE in rhesus monkey cortex membrane
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 231.34, ALogP 2.55, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): O=C(N[C@@H](Cc1cccnc1)C(=O)N[C@@H]1C(=O)N2CCS(=O)(=O)[C@@H]12)OCc1ccccc1
InChIKey: GYLFZOHLIXAVRJ-QKLQHJQFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Cbz-Phe-Arg-AMC binding to Cathepsin K cysteine protease
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 458.5, ALogP 0, HBA 7, HBD 2, PSA 134.77, QED 0.56
Compound (SMILES): CCCCCc1c(C(C)C)nc(C(C)C)c(C(C)O)c1-c1ccc(F)cc1O
InChIKey: XCYKIBDRZZPFII-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity of first enantiomer (E1) against human glucagon receptor was determined
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 387.54, ALogP 6.63, HBA 3, HBD 2, PSA 53.35, QED 0.5
Compound (SMILES): CCCc1c(C(C)C)nc(C(C)C)c(C(C)O)c1-c1ccccc1O
InChIKey: JSJLLHPAMPKWIX-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity of first enantiomer (E1) against human glucagon receptor was determined
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 341.5, ALogP 5.71, HBA 3, HBD 2, PSA 53.35, QED 0.71
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: KJDWMBHDEAHCPN-OZWQXSJXSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Affinity against Neuropeptide Y receptor Y1 in SK-N-MC cell line
Measurement: IC50 = 88.3 nM (pChEMBL 7.050000190734863)
Descriptors: MW 1965.3
Compound (SMILES): O=C(O)c1ccc(C=C2CCN(C(=O)CC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: KRQMUBFFTJVZGO-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of Steroid 5-alpha-reductase type 2 from human benign prostatic hyperplasia (BPH) tissue
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 425.53, ALogP 5.61, HBA 2, HBD 1, PSA 57.61, QED 0.56
Compound (SMILES): C[C@@H]1C2Cc3ccc(O)cc3[C@]1(C)CCN2
InChIKey: DXESFJJJWBHLJX-STGJRIPSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition against delta receptor from displacement studies using 1.5 nM [3H]DPDPE in rhesus monkey cortex membrane
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 217.31, ALogP 2.2, HBA 2, HBD 2, PSA 32.26, QED 0.7
Compound (SMILES): N#Cc1ccc(CCOC(=O)NC2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: GALCSZPFCCZIBC-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of ligand binding to human delta opioid receptor.
Measurement: IC50 = 5770 nM (pChEMBL 5.239999771118164)
Descriptors: MW 517.62, ALogP 6.18, HBA 4, HBD 1, PSA 65.36, QED 0.35
Compound (SMILES): CCN1C(C)=C(C(=O)OC(C)C)C(c2ccccc2Cl)C(C(=O)O)=C1C(=O)O
InChIKey: OIDMNXKQVHXWLV-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: In vitro inhibitory activity against human muscle glycogen phosphorylase a (HMGPa)
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 407.85, ALogP 3.41, HBA 5, HBD 2, PSA 104.14, QED 0.7
Compound (SMILES): O=c1ncn2nc(Sc3ccc(Cl)c(Cl)c3)ccc2c1-c1c(Cl)cccc1Cl
InChIKey: TXFGEKSPLVPFLN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human PBMC assessed as inhibition of LPS-induced TNFalpha production after 16 to 18 hrs by ELISA
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 469.18, ALogP 6.52, HBA 5, HBD 0, PSA 47.26, QED 0.34
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H]1C(=O)N2CCO[C@H]12
InChIKey: OEGLOMHKABJFTM-JJRVBVJISA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In vitro Inhibitory activity against Cathepsin K cysteine protease by using Cbz-Phe-Arg-AMC
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 361.4, ALogP 0.62, HBA 5, HBD 2, PSA 96.97, QED 0.72
Compound (SMILES): Cc1cccc(Sc2ccc3c(-c4c(Cl)cccc4Cl)c(=O)ncn3n2)c1
InChIKey: QIWQVAGOJGFUOL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human PBMC assessed as inhibition of LPS-induced TNFalpha production after 16 to 18 hrs by ELISA
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 414.32, ALogP 5.52, HBA 5, HBD 0, PSA 47.26, QED 0.44
Compound (SMILES): Cc1ccc(Sc2ccc3c(-c4c(Cl)cccc4Cl)c(=O)ncn3n2)cc1C
InChIKey: JIJACGLQHSXJHS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human PBMC assessed as inhibition of LPS-induced TNFalpha production after 16 to 18 hrs by ELISA
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 428.34, ALogP 5.83, HBA 5, HBD 0, PSA 47.26, QED 0.41
Compound (SMILES): CCCc1c(C(C)C)nc(C(C)C)c(C(C)O)c1-c1ccc(F)cc1O
InChIKey: WPUCRISSEKWRQP-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity of first enantiomer (E1) against human glucagon receptor was determined
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 359.49, ALogP 5.85, HBA 3, HBD 2, PSA 53.35, QED 0.68
Compound (SMILES): S=C(NCCc1cccs1)Nc1ccc(Br)cn1
InChIKey: GAIBJCKASOWHGH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant reverse transcriptase (RT) in cell-free Quan-T-RT assay system
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 342.29, ALogP 3.43, HBA 3, HBD 2, PSA 36.95, QED 0.84
Compound (SMILES): CC1(C)O[C@H](COP(=O)(O)O)[C@H](C(=O)NO)O1
InChIKey: DVFAQEVWJBLFDS-RFZPGFLSSA-N
Target: 6-phosphogluconate dehydrogenase, decarboxylating (SINGLE PROTEIN), Homo sapiens
UniProt: P52209
Assay: Inhibition constant against 6-phosphogluconate dehydrogenase of Trypanosoma brucei expressed in Escherichia coli
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 271.16, ALogP -0.88, HBA 6, HBD 4, PSA 134.55, QED 0.29
Compound (SMILES): NC(=O)[C@H](O)[C@H](O)COP(=O)(O)O
InChIKey: NMPLXCYYTOIGAX-PWNYCUMCSA-N
Target: 6-phosphogluconate dehydrogenase, decarboxylating (SINGLE PROTEIN), Homo sapiens
UniProt: P52209
Assay: Inhibition constant against 6-phosphogluconate dehydrogenase of Trypanosoma brucei expressed in Escherichia coli
Measurement: Ki = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 215.1, ALogP -2.7, HBA 5, HBD 5, PSA 150.31, QED 0.31
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)C(c1ccccc1)c1ccccc1
InChIKey: OERPHXBKMGETKR-KZWPSOAPSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Affinity against Neuropeptide Y receptor Y1 in SK-N-MC cell line
Measurement: IC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 1991.34
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N2CCO[C@H]12)OCc1ccccc1
InChIKey: VYRSXJDNPISAMG-WAOWUJCRSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In vitro Inhibitory activity against Cathepsin K cysteine protease by using Cbz-Phe-Arg-AMC
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 409.44, ALogP 1.21, HBA 5, HBD 2, PSA 96.97, QED 0.67
Compound (SMILES): S=C(NCCc1c[nH]c2ccccc12)Nc1ccc(Br)cn1
InChIKey: GYXKZCBDZOVHQK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of mutant type (Cys181) HIV-1 (IIIB) RT
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 375.3, ALogP 3.85, HBA 2, HBD 3, PSA 52.74, QED 0.61
Compound (SMILES): CCCCN1CC[C@@]2(C)c3cc(O)ccc3CC1[C@H]2C
InChIKey: GIRAXIKYUCVHAU-IBAPBDAKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition against delta receptor from displacement studies using 1.5 nM [3H]DPDPE in rhesus monkey cortex membrane
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 273.42, ALogP 3.72, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CCCN1CC[C@@]2(C)c3cc(O)ccc3CC1[C@H]2C
InChIKey: ZEAPGLAZVMAAGJ-SCWIMFDPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition against delta receptor from displacement studies using 1.5 nM [3H]DPDPE in rhesus monkey cortex membrane
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 259.39, ALogP 3.33, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): O=C(NO)[C@H](O)[C@H](O)COP(=O)(O)O
InChIKey: JJQQOJRGUHNREK-PWNYCUMCSA-N
Target: 6-phosphogluconate dehydrogenase, decarboxylating (SINGLE PROTEIN), Ovis aries
UniProt: P00349
Assay: Inhibition of sheep 6PGDH expressed in Escherichia coli by spectroscopy
Measurement: Ki = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 231.1, ALogP -2.68, HBA 6, HBD 6, PSA 156.55, QED 0.17
Compound (SMILES): CC(=O)c1sc2nc(-c3cccs3)ccc2c1N
InChIKey: MMKINTDODOUCGX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 274.37, ALogP 3.81, HBA 5, HBD 1, PSA 55.98, QED 0.72
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: YGZNABCWVGUOOF-IETSUNRESA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Affinity against Neuropeptide Y receptor Y1 in SK-N-MC cell line
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 1991.34
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CN[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: YCQSOBVMPTYRFR-MLVIUDRXSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Affinity against Neuropeptide Y receptor Y1 in SK-N-MC cell line
Measurement: IC50 = 1597 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1917.26
Compound (SMILES): C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H]1C(=O)N2CCO[C@H]12
InChIKey: PXXXOWPOTDGNEB-JVLSTEMRSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In vitro Inhibitory activity against Cathepsin K cysteine protease by using Cbz-Phe-Arg-AMC
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 333.34, ALogP -0.02, HBA 5, HBD 2, PSA 96.97, QED 0.74
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)CN[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: WYPTUECNEYTOCW-BPAFYMQRSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Affinity against Neuropeptide Y receptor Y1 in SK-N-MC cell line
Measurement: IC50 = 1567 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1990.31
Compound (SMILES): O=C(O)COc1cc(Cc2cc(OCc3ccccc3)c(Cc3cc(OCc4ccccc4)c(Cc4cc(OCc5ccccc5)c(Cc5cc(OCc6ccccc6)c(Cc6cc(O)ccc6OCC(=O)O)cc5OCC(=O)O)cc4OCC(=O)O)cc3OCC(=O)O)cc2OCC(=O)O)c(OCc2ccccc2)cc1CO
InChIKey: MODVMEKJPRXTGW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin at pH 7.5 in HEPES buffer containing 200 mM NaCl with substrate Bz-Phe-Val-Arg-pNA.
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 1549.59
Compound (SMILES): C=CCOC(=O)N[C@@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)cc1)C(=O)NCCCCOc1cccc(O)c1C(=O)OC
InChIKey: JTJBRKLISQICDU-DEOSSOPVSA-N
Target: Receptor-type tyrosine-protein phosphatase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P18433
Assay: Inhibitory constant against T cell protein tyrosine phosphatase
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 677.66, ALogP 3.43, HBA 10, HBD 5, PSA 218.1, QED 0.06
Compound (SMILES): CN(C)c1ccc(/C=C/CN2CCc3cc(Cl)c(O)cc3C(c3ccccc3)C2)cc1
InChIKey: WNLBCBQNLPTEAJ-VOTSOKGWSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Dopamine receptor D1 antagonistic activity as ability to block dopamine-stimulated adenylate cyclase in rat caudate
Measurement: Ki = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 433, ALogP 5.82, HBA 3, HBD 1, PSA 26.71, QED 0.55
Compound (SMILES): COc1ccc(OCC(=O)O)c(Cc2cc(OCCCc3ccccc3)c(Cc3cc(OCC(=O)O)c(Cc4cc(OCCCc5ccccc5)c(Cc5cc(OCC(=O)O)c(Cc6cc(OCCCc7ccccc7)c(C)cc6OC)cc5OC)cc4OC)cc3OC)cc2OC)c1
InChIKey: HVYCONZXZKVFSO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin at pH 7.5 in HEPES buffer containing 200 mM NaCl with substrate Bz-Phe-Val-Arg-pNA.
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 1347.56
Compound (SMILES): CC(=O)O[C@H](COP(=O)(O)O)[C@@H](OC(C)=O)C(=O)NO
InChIKey: KQWSEXYWBMLBQI-RNFRBKRXSA-N
Target: 6-phosphogluconate dehydrogenase, decarboxylating (SINGLE PROTEIN), Ovis aries
UniProt: P00349
Assay: Inhibition of sheep 6PGDH expressed in Escherichia coli by spectroscopy
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 315.17, ALogP -1.54, HBA 8, HBD 4, PSA 168.69, QED 0.19
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N2CCS(=O)(=O)[C@H]12)OCc1ccccc1
InChIKey: PACZTXUZEYVPIY-WAOWUJCRSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Cbz-Phe-Arg-AMC binding to Cathepsin K cysteine protease
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 457.51, ALogP 0.61, HBA 6, HBD 2, PSA 121.88, QED 0.59
Compound (SMILES): O=C1COc2cc(C#CCCN3CCC(Cc4ccccc4)CC3)ccc2N1
InChIKey: NMTXQGIIEZHTFS-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Concentration required for 50% Inhibition of responses at cloned NR1A/2C NMDA expressed in Xenopus oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.48, ALogP 3.71, HBA 3, HBD 1, PSA 41.57, QED 0.83
Compound (SMILES): Oc1nc2cc(C#CCN3CCC(O)(Cc4ccccc4)CC3)ccc2[nH]1
InChIKey: ALAHLCCSSRTDAZ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Concentration required for 50% Inhibition of responses at cloned NR1A/2C NMDA expressed in Xenopus oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.44, ALogP 2.69, HBA 4, HBD 3, PSA 72.38, QED 0.63
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CN[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)CC(C)C
InChIKey: OBQCPJBOPGUQMP-VOCUQTSTSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Affinity against Neuropeptide Y receptor Y1 in SK-N-MC cell line
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 1917.26
Compound (SMILES): COCCOCOc1cc(Cc2cc(OC)c(Cc3cc(OC)c(Cc4cc(OC)c(Cc5cc(OC)c(Cc6cc(OC)ccc6OCC(=O)O)cc5OCOCCOC)cc4OCC(=O)O)cc3OCOCCOC)cc2OCC(=O)O)c(OC)cc1C
InChIKey: KVVHFOADBLGNMS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin at pH 7.5 in HEPES buffer containing 200 mM NaCl with substrate Bz-Phe-Val-Arg-pNA.
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 1257.34
Compound (SMILES): Cc1cc(C(O)(c2cc(C)c(O)c(C(=O)O)c2)c2cc(C)c(O)c(C(=O)O)c2)cc(C(=O)O)c1O
InChIKey: TUNZTQDOLCBBJQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against strand transfer of HIV-1 integrase in experiment 1
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 482.44, ALogP 3.11, HBA 7, HBD 7, PSA 192.82, QED 0.26
Compound (SMILES): CCCCCCCCCCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@H]2C
InChIKey: DDQBFKNOKOZBQK-NUEBVZBTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition against delta receptor from displacement studies using 1.5 nM [3H]DPDPE in rhesus monkey cortex membrane
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 357.58, ALogP 6.06, HBA 2, HBD 1, PSA 23.47, QED 0.54
Compound (SMILES): C[C@H]([C@@H](O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1
InChIKey: UYNVMODNBIQBMV-IIBYNOLFSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from alpha-2A adrenergic receptor (unknown origin)
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 325.45, ALogP 3.77, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): O=C1CC(c2ccc(Cl)cc2Cl)Cc2nc3cc(Cl)ccc3c(O)c21
InChIKey: CNWMKSDNKYKWRI-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 392.67, ALogP 5.81, HBA 3, HBD 1, PSA 50.19, QED 0.57
Compound (SMILES): COc1ccc(CC2CCN(CC#Cc3ccc4[nH]c(O)nc4c3)CC2)cc1
InChIKey: DHGIUNURIAYCCZ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Concentration required for 50% Inhibition of responses at cloned NR1A/2C NMDA expressed in Xenopus oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.47, ALogP 3.58, HBA 4, HBD 2, PSA 61.38, QED 0.68