lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN1CCN(C(N=O)c2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)cn2)CC1
InChIKey: NBZMNVFAMQINFG-IQHZPMLTSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 531.57, ALogP 1.08, HBA 9, HBD 2, PSA 136.54, QED 0.31
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C4(C)NC(=O)NC4=O)cc3C)NC(=O)NC1=O)C2
InChIKey: JBWLKPFUUULOFZ-FXDYGKIASA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 501.5, ALogP 0.64, HBA 6, HBD 4, PSA 145.94, QED 0.36
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C4(C)NC(=O)NC4=S)cc3)NC(=O)NC1=O)C2
InChIKey: RPPIDNCOXVAYRI-WUBHUQEYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 503.54, ALogP 1.14, HBA 6, HBD 4, PSA 128.87, QED 0.28
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc([C@H]4CCC(=O)N4)cc3)NC(=O)NC1=O)C2
InChIKey: AICXQOYNUNAFIC-CJFMBICVSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 736 nM (pChEMBL 6.130000114440918)
Descriptors: MW 458.47, ALogP 1.23, HBA 5, HBD 3, PSA 116.84, QED 0.47
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C4(C(N)=O)CC4)cc3)NC(=O)NC1=O)C2
InChIKey: FLWYCQFWAYXXPS-RUZDIDTESA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 458.47, ALogP 0.8, HBA 5, HBD 3, PSA 130.83, QED 0.45
Compound (SMILES): CNC(=O)C1(c2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)cc2)CC1
InChIKey: UQNOVEOWSWDNDF-AREMUKBSSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 472.5, ALogP 1.06, HBA 5, HBD 3, PSA 116.84, QED 0.44
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(C)(C)C(N)=O)cc3)NC(=O)NC1=O)C2
InChIKey: KUHNQPGNDPIRJW-RUZDIDTESA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 460.49, ALogP 1.04, HBA 5, HBD 3, PSA 130.83, QED 0.45
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccnc3-c3cnn(C)c3)NC(=O)NC1=O)C2
InChIKey: ILXWMFLAZLGKIG-XMMPIXPASA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 2223 nM (pChEMBL 5.650000095367432)
Descriptors: MW 456.46, ALogP 1.08, HBA 7, HBD 2, PSA 118.45, QED 0.45
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccnc3-c3c(C)nn(C)c3C)NC(=O)NC1=O)C2
InChIKey: ULNKKOHSJWPQBH-AREMUKBSSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 2535 nM (pChEMBL 5.599999904632568)
Descriptors: MW 484.52, ALogP 1.69, HBA 7, HBD 2, PSA 118.45, QED 0.43
Compound (SMILES): C#C[C@]1(CN2Cc3ccc(OC)c(F)c3C2=O)NC(=O)NC1=O
InChIKey: PXHXILLZZLRNFG-OAHLLOKOSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 841 nM (pChEMBL 6.079999923706055)
Descriptors: MW 317.28, ALogP 0, HBA 4, HBD 2, PSA 87.74, QED 0.61
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccnc3-c3cn[nH]c3)NC(=O)NC1=O)C2
InChIKey: YAUHDOATTPVDFL-HSZRJFAPSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 927 nM (pChEMBL 6.03000020980835)
Descriptors: MW 442.44, ALogP 1.07, HBA 6, HBD 3, PSA 129.31, QED 0.41
Compound (SMILES): COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3cccnc3)NC(=O)NC1=O)C2
InChIKey: WXCVOHBWBOAZLS-HXUWFJFHSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 394.36, ALogP 0.81, HBA 5, HBD 2, PSA 100.63, QED 0.59
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4c(C)nn(C)c4C)nc3)NC(=O)NC1=O)C2
InChIKey: SVGQYRXZFQAFIP-AREMUKBSSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 9028 nM (pChEMBL 5.039999961853027)
Descriptors: MW 484.52, ALogP 1.69, HBA 7, HBD 2, PSA 118.45, QED 0.43
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4cnn(C)c4)nc3)NC(=O)NC1=O)C2
InChIKey: JMUYZHBXAPIJST-XMMPIXPASA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 1026 nM (pChEMBL 5.989999771118164)
Descriptors: MW 456.46, ALogP 1.08, HBA 7, HBD 2, PSA 118.45, QED 0.45
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccnc3-c3cccnc3)NC(=O)NC1=O)C2
InChIKey: JJTDVNDGNHAAAP-RUZDIDTESA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 2113 nM (pChEMBL 5.670000076293945)
Descriptors: MW 453.46, ALogP 1.74, HBA 6, HBD 2, PSA 113.52, QED 0.46
Compound (SMILES): COC(=O)C(c1ccc(C#C[C@]2(CN3Cc4ccc(OC)cc4C3=O)NC(=O)NC2=O)cc1)N1CCCNCC1
InChIKey: IVLZUHBTPCDTME-HOINCLMKSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 566 nM (pChEMBL 6.25)
Descriptors: MW 545.6, ALogP 0.79, HBA 8, HBD 3, PSA 129.31, QED 0.28
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(C(N)=O)N4CCCNCC4)cc3)NC(=O)NC1=O)C2
InChIKey: HRLZVKOGFPSGEE-GBAZGAGXSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 530.59, ALogP 0.1, HBA 7, HBD 4, PSA 146.1, QED 0.31
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(C(=O)O)N4CCCNCC4)cc3)NC(=O)NC1=O)C2
InChIKey: XWCQRCLFILIQQX-GBAZGAGXSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 531.57, ALogP 0.7, HBA 7, HBD 4, PSA 140.31, QED 0.32
Compound (SMILES): COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3cccnc3C)NC(=O)NC1=O)C2
InChIKey: RGMDTCMAVVGYIV-OAQYLSRUSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 408.39, ALogP 1.12, HBA 5, HBD 2, PSA 100.63, QED 0.59
Compound (SMILES): COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(C)nc3)NC(=O)NC1=O)C2
InChIKey: PHAVOBFSAQCHQY-OAQYLSRUSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 408.39, ALogP 1.12, HBA 5, HBD 2, PSA 100.63, QED 0.59
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(/N=C(\N)NC#N)cc3)NC(=O)NC1=O)C2
InChIKey: STKXMBDDSALGPM-HSZRJFAPSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 457.45, ALogP 0.3, HBA 6, HBD 4, PSA 161.94, QED 0.13
Compound (SMILES): CCN1CCC(C(=O)OC)(c2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)cc2)CC1
InChIKey: RSQDMFYFNPIIIT-SSEXGKCCSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 544.61, ALogP 1.81, HBA 7, HBD 2, PSA 117.28, QED 0.32
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4ccccc4O)nc3)NC(=O)NC1=O)C2
InChIKey: GGPXLHYDQPCFCQ-AREMUKBSSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 468.47, ALogP 2.05, HBA 6, HBD 3, PSA 120.86, QED 0.4
Compound (SMILES): CCN1CCC(C(=O)O)(c2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)cc2)CC1
InChIKey: LGXHYZWFJWVNCL-GDLZYMKVSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 239.8 nM (pChEMBL 6.619999885559082)
Descriptors: MW 530.58, ALogP 1.72, HBA 6, HBD 3, PSA 128.28, QED 0.38
Compound (SMILES): CCC1(c2ccc(C#CC3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)cc2)NC(=O)NC1=O
InChIKey: RWIZIWYAMRPNPD-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 501.5, ALogP 0.73, HBA 6, HBD 4, PSA 145.94, QED 0.35
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C4(C)NC(=O)NC4=O)nc3)NC(=O)NC1=O)C2
InChIKey: VMUSYVTUICEWGF-XMMISQBUSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 544 nM (pChEMBL 6.260000228881836)
Descriptors: MW 488.46, ALogP -0.27, HBA 7, HBD 4, PSA 158.83, QED 0.34
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(CC4(C)NC(=O)NC4=O)cc3)NC(=O)NC1=O)C2
InChIKey: RPIXUTROJMVGDZ-FXDYGKIASA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 1001 nM (pChEMBL 6)
Descriptors: MW 501.5, ALogP 0.42, HBA 6, HBD 4, PSA 145.94, QED 0.35
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C4(C)NC(=O)NC4=O)c(F)c3)NC(=O)NC1=O)C2
InChIKey: RJAGOYVXQHHTMP-WUBHUQEYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 505.46, ALogP 0.47, HBA 6, HBD 4, PSA 145.94, QED 0.35
Compound (SMILES): COC(=O)Cc1ccc(C#C[C@]2(CN3Cc4ccc(OC)cc4C3=O)NC(=O)NC2=O)cc1
InChIKey: BNKHRAPZEMJCHK-XMMPIXPASA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 447.45, ALogP 1, HBA 6, HBD 2, PSA 114.04, QED 0.4
Compound (SMILES): COc1ccc2c(c1)C(=O)N(CC1(C#Cc3cccnc3N3CCN(C)CC3)NC(=O)NC1=O)C2
InChIKey: PXWWREGTHRMBOH-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 1231 nM (pChEMBL 5.909999847412109)
Descriptors: MW 474.52, ALogP 0.43, HBA 7, HBD 2, PSA 107.11, QED 0.49
Compound (SMILES): COc1ccc2c(c1)C(=O)N(CC1(C#Cc3cccnc3NCCN(C)C)NC(=O)NC1=O)C2
InChIKey: AGWVLDJTVGFXDB-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 1996 nM (pChEMBL 5.699999809265137)
Descriptors: MW 462.51, ALogP 0.65, HBA 7, HBD 3, PSA 115.9, QED 0.41
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccnc3N3CCOCC3)NC(=O)NC1=O)C2
InChIKey: GFIGHPAFLJOFHC-XMMPIXPASA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 633 nM (pChEMBL 6.199999809265137)
Descriptors: MW 461.48, ALogP 0.51, HBA 7, HBD 2, PSA 113.1, QED 0.5
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(NCCN(C)C)nc3)NC(=O)NC1=O)C2
InChIKey: QBPCTSZUDAHVBN-XMMPIXPASA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 462.51, ALogP 0.65, HBA 7, HBD 3, PSA 115.9, QED 0.41
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4cn[nH]c4)nc3)NC(=O)NC1=O)C2
InChIKey: UFDVOXPVFWMEPY-HSZRJFAPSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 442.44, ALogP 1.07, HBA 6, HBD 3, PSA 129.31, QED 0.41
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(N=O)N4CCNC[C@@H]4C)cc3)NC(=O)NC1=O)C2
InChIKey: QRJMASABBOESKY-RMOSNQSASA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 516.56, ALogP 1.34, HBA 8, HBD 3, PSA 132.44, QED 0.3
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(N=O)N4[C@H](C)CNC[C@@H]4C)cc3)NC(=O)NC1=O)C2
InChIKey: JISPOIZPNBJWKP-YPVFFKKOSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 530.59, ALogP 1.73, HBA 8, HBD 3, PSA 132.44, QED 0.29
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(N4CCCCC4=O)cc3)NC(=O)NC1=O)C2
InChIKey: BUHNLEMZUNHEGZ-AREMUKBSSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 1394 nM (pChEMBL 5.860000133514404)
Descriptors: MW 472.5, ALogP 1.8, HBA 5, HBD 2, PSA 108.05, QED 0.52
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4cn[nH]c4N)cc3)NC(=O)NC1=O)C2
InChIKey: DTDBWBYWLBIJQQ-XMMPIXPASA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 456.46, ALogP 1.25, HBA 6, HBD 4, PSA 142.44, QED 0.34
Compound (SMILES): COc1ccc2c(c1)C(=O)N(CC1(C#Cc3cnc(N4CCC5(CC4)NC(=O)NC5=O)nc3N)NC(=O)NC1=O)C2
InChIKey: NNNINAVNASMUPH-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 557 nM (pChEMBL 6.25)
Descriptors: MW 559.54, ALogP -1.17, HBA 10, HBD 5, PSA 200.98, QED 0.22
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(N4CCC5(CC4)NC(=O)NC5=O)nc3)NC(=O)NC1=O)C2
InChIKey: PANZEYSWCBBJCM-HHHXNRCGSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 347.7 nM (pChEMBL 6.460000038146973)
Descriptors: MW 543.54, ALogP -0.15, HBA 8, HBD 4, PSA 162.07, QED 0.31
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4c(c3)CCCC43NC(=O)NC3=O)NC(=O)NC1=O)C2
InChIKey: OFTHGWAFADRYEA-AVJYQCBHSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 513.51, ALogP 0.65, HBA 6, HBD 4, PSA 145.94, QED 0.35
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4c(c3)CC[C@]43NC(=O)NC3=O)NC(=O)NC1=O)C2
InChIKey: YULZLMCWKDYBTR-FTJBHMTQSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 499.48, ALogP 0.26, HBA 6, HBD 4, PSA 145.94, QED 0.35
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4c(c3)CC[C@@]43NC(=O)NC3=O)NC(=O)NC1=O)C2
InChIKey: YULZLMCWKDYBTR-CLJLJLNGSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 499.48, ALogP 0.26, HBA 6, HBD 4, PSA 145.94, QED 0.35
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4c(c3)CCC43NC(=O)NC3=O)NC(=O)NC1=O)C2
InChIKey: YULZLMCWKDYBTR-DCWQJPKNSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 499.48, ALogP 0.26, HBA 6, HBD 4, PSA 145.94, QED 0.35
Compound (SMILES): CCN1CCN(C(N=O)c2ccc(C#C[C@]3(CN4CCc5cc(OC)ccc5C4=O)NC(=O)NC3=O)cc2)CC1
InChIKey: RJETXMQQQFDNJK-SNSSHHSLSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 544.61, ALogP 1.73, HBA 8, HBD 2, PSA 123.65, QED 0.31
Compound (SMILES): COc1ccc2c(c1)CCN(C[C@@]1(C#Cc3ccc(/C(=N/O)N4CCCN(C)CC4)cc3)NC(=O)NC1=O)C2=O
InChIKey: FHQOELRDJQXJGC-YFBVDTCKSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 639 nM (pChEMBL 6.190000057220459)
Descriptors: MW 544.61, ALogP 1.1, HBA 7, HBD 3, PSA 126.81, QED 0.13
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccnc3)NC(=O)NC1=O)CC2
InChIKey: YERYUZRAJFJVJM-OAQYLSRUSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition Assay: Inhibition assay using TNF-alpha.
Measurement: IC50 = 10001 nM (pChEMBL 5)
Descriptors: MW 390.4, ALogP 0.72, HBA 5, HBD 2, PSA 100.63, QED 0.59
Compound (SMILES): Cc1ccc(CN(Cc2ccc(C)cc2)c2ccc3nc[nH]c3c2)cc1
InChIKey: FZXIQDGQTINREM-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Spectrophotometric Assay: Spectrophotometric assay was used to determine the kinetic parameters for most of the QC substrates. QC activity was analyzed spectrophotometrically using a continuous method, that was derived by adapting a previous discontinuous assay (Bateman, R.C.J. 1989 J Neurosci Methods 30, 23-28) utilizing glutamate dehydrogenanse as auxiliary enzyme.
Measurement: IC50 = 3990 nM (pChEMBL 5.400000095367432)
Descriptors: MW 341.46, ALogP 5.39, HBA 2, HBD 1, PSA 31.92, QED 0.53
Compound (SMILES): COc1cccc(CN(Cc2cccc(OC)c2)c2ccc3nc[nH]c3c2)c1
InChIKey: HVYYOHKMUKCOOS-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Spectrophotometric Assay: Spectrophotometric assay was used to determine the kinetic parameters for most of the QC substrates. QC activity was analyzed spectrophotometrically using a continuous method, that was derived by adapting a previous discontinuous assay (Bateman, R.C.J. 1989 J Neurosci Methods 30, 23-28) utilizing glutamate dehydrogenanse as auxiliary enzyme.
Measurement: IC50 = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 373.46, ALogP 4.79, HBA 4, HBD 1, PSA 50.38, QED 0.51
Compound (SMILES): CSc1ccc(CN(Cc2ccccc2)c2ccc3nc[nH]c3c2)cc1
InChIKey: FXQVCBPFDPNMIH-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Spectrophotometric Assay: Spectrophotometric assay was used to determine the kinetic parameters for most of the QC substrates. QC activity was analyzed spectrophotometrically using a continuous method, that was derived by adapting a previous discontinuous assay (Bateman, R.C.J. 1989 J Neurosci Methods 30, 23-28) utilizing glutamate dehydrogenanse as auxiliary enzyme.
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 359.5, ALogP 5.49, HBA 3, HBD 1, PSA 31.92, QED 0.46
Compound (SMILES): CSc1ccc(CN(Cc2ccc(C)cc2)c2ccc3nc[nH]c3c2)cc1
InChIKey: YDLXZKRNUMZZGW-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Spectrophotometric Assay: Spectrophotometric assay was used to determine the kinetic parameters for most of the QC substrates. QC activity was analyzed spectrophotometrically using a continuous method, that was derived by adapting a previous discontinuous assay (Bateman, R.C.J. 1989 J Neurosci Methods 30, 23-28) utilizing glutamate dehydrogenanse as auxiliary enzyme.
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 373.52, ALogP 5.8, HBA 3, HBD 1, PSA 31.92, QED 0.43
Compound (SMILES): COc1ccc(CN(Cc2ccc(SC)cc2)c2ccc3nc[nH]c3c2)cc1
InChIKey: QHZPJEXPSRYMHO-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Spectrophotometric Assay: Spectrophotometric assay was used to determine the kinetic parameters for most of the QC substrates. QC activity was analyzed spectrophotometrically using a continuous method, that was derived by adapting a previous discontinuous assay (Bateman, R.C.J. 1989 J Neurosci Methods 30, 23-28) utilizing glutamate dehydrogenanse as auxiliary enzyme.
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 389.52, ALogP 5.5, HBA 4, HBD 1, PSA 41.15, QED 0.42
Compound (SMILES): COc1cccc(CN(Cc2ccc(SC)cc2)c2ccc3nc[nH]c3c2)c1
InChIKey: GPSDSRNWDNFRLE-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Spectrophotometric Assay: Spectrophotometric assay was used to determine the kinetic parameters for most of the QC substrates. QC activity was analyzed spectrophotometrically using a continuous method, that was derived by adapting a previous discontinuous assay (Bateman, R.C.J. 1989 J Neurosci Methods 30, 23-28) utilizing glutamate dehydrogenanse as auxiliary enzyme.
Measurement: IC50 = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 389.52, ALogP 5.5, HBA 4, HBD 1, PSA 41.15, QED 0.42
Compound (SMILES): COc1cc(CN(Cc2ccc(SC)cc2)c2ccc3nc[nH]c3c2)cc(OC)c1
InChIKey: YCSHVGKLFMRYRX-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Spectrophotometric Assay: Spectrophotometric assay was used to determine the kinetic parameters for most of the QC substrates. QC activity was analyzed spectrophotometrically using a continuous method, that was derived by adapting a previous discontinuous assay (Bateman, R.C.J. 1989 J Neurosci Methods 30, 23-28) utilizing glutamate dehydrogenanse as auxiliary enzyme.
Measurement: IC50 = 4120 nM (pChEMBL 5.380000114440918)
Descriptors: MW 419.55, ALogP 5.51, HBA 5, HBD 1, PSA 50.38, QED 0.38
Compound (SMILES): COc1cc(F)c(CN(Cc2ccc(SC)cc2)c2ccc3nc[nH]c3c2)cc1OC
InChIKey: JMXDDDQZGVUFAW-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Spectrophotometric Assay: Spectrophotometric assay was used to determine the kinetic parameters for most of the QC substrates. QC activity was analyzed spectrophotometrically using a continuous method, that was derived by adapting a previous discontinuous assay (Bateman, R.C.J. 1989 J Neurosci Methods 30, 23-28) utilizing glutamate dehydrogenanse as auxiliary enzyme.
Measurement: IC50 = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 437.54, ALogP 5.65, HBA 5, HBD 1, PSA 50.38, QED 0.36
Compound (SMILES): CSc1ccc(CN(Cc2ccc(N(C)C)cc2)c2ccc3nc[nH]c3c2)cc1
InChIKey: VHONMFGGVFEECM-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Spectrophotometric Assay: Spectrophotometric assay was used to determine the kinetic parameters for most of the QC substrates. QC activity was analyzed spectrophotometrically using a continuous method, that was derived by adapting a previous discontinuous assay (Bateman, R.C.J. 1989 J Neurosci Methods 30, 23-28) utilizing glutamate dehydrogenanse as auxiliary enzyme.
Measurement: IC50 = 4080 nM (pChEMBL 5.389999866485596)
Descriptors: MW 402.57, ALogP 5.56, HBA 4, HBD 1, PSA 35.16, QED 0.41
Compound (SMILES): CCN1CCN(c2cc3cc[nH]c(=O)c3c(Nc3ccc(N4CCOCC4)cc3)n2)CC1
InChIKey: UEWIEMDRYRSCHR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Enzyme Assay: Homogenous time-resolved fluorescence assay using Syk enzyme.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 434.54, ALogP 2.65, HBA 7, HBD 2, PSA 76.73, QED 0.64
Compound (SMILES): CC1(c2cccc(C(=O)Nc3ccc(Cl)cn3)c2)CCSC(N)=N1
InChIKey: AKLATASKTPLNJX-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Zero point five μL of the test compounds (dissolved in N,N′-dimethylsulfoxide) were incubated with 48.5 μL of the fluorescence-quenched peptide substrate solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=εe-amino-n-capronic acid,Eu=Europium cryptate) and 1 μL of recombinant human BACE-1 protein (R&D systems) for 3 h at 30° C. in the 96 well half-area plate (black color plate,Costar). The substrate peptide was synthesized by reacting with Biotin-XSEVNLDAEFRHDSGC (Peptide Institute) and Cryptate TBPCOOH mono SMP (CIS bio international). The final concentration of the substrate peptide and recombinant human BACE-1 protein were 18 nM and 7.4 nM, respectively. The enzymatic reaction was performed in sodium acetate buffer (50 mM sodium acetate (pH 5.0), 0.008% Triton X-100). After the reaction, a 50 μL of 8.0 μg/mL Streptavidin-XL665 (CIS bio international) dissolved in phosphate buffer (150 mM K2HPO4KH2PO4 (pH 7.0), 0.008% Triton X-100, 0.8 M KF) was added.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 360.87, ALogP 3.65, HBA 5, HBD 2, PSA 80.37, QED 0.87
Compound (SMILES): Fc1ccccc1-c1cc(NCc2ccncc2)n2ncc(Br)c2n1
InChIKey: RDQDBMHYRNUCMV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: In Vitro Kinase Assay: CDK2 kinase assays (either cyclin A or cyclin E-dependent) were performed in low protein binding 96-well plates (Corning Inc., Corning, N.Y.).
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 398.24, ALogP 4.31, HBA 5, HBD 1, PSA 55.11, QED 0.56
Compound (SMILES): Fc1ccccc1-c1cc(NCc2ccncc2)n2ncc(Cl)c2n1
InChIKey: AIEKRKAVLKYXDY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: In Vitro Kinase Assay: CDK2 kinase assays (either cyclin A or cyclin E-dependent) were performed in low protein binding 96-well plates (Corning Inc., Corning, N.Y.).
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 353.79, ALogP 4.2, HBA 5, HBD 1, PSA 55.11, QED 0.6
Compound (SMILES): Clc1ccccc1-c1cc(NCc2ccncc2)n2ncc(Br)c2n1
InChIKey: WVUDZDGNXHQQNC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: In Vitro Kinase Assay: CDK2 kinase assays (either cyclin A or cyclin E-dependent) were performed in low protein binding 96-well plates (Corning Inc., Corning, N.Y.).
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 414.69, ALogP 4.82, HBA 5, HBD 1, PSA 55.11, QED 0.52
Compound (SMILES): CC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4occc34)CC2)CC1
InChIKey: NWXLNEMDCWELOX-IYARVYRRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 370.5, ALogP 3.03, HBA 5, HBD 1, PSA 61.61, QED 0.88
Compound (SMILES): CO[C@@H]1CC[C@@H](CC(=O)N[C@H]2CC[C@H](CCN3CCN(c4nccc5occc45)CC3)CC2)C1
InChIKey: OEQABNLZLBEHPD-SSGKUCQKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 28.8 nM (pChEMBL 7.539999961853027)
Descriptors: MW 468.64, ALogP 4.22, HBA 6, HBD 1, PSA 70.84, QED 0.63
Compound (SMILES): O=C(C[C@H]1CC[C@H](O)CC1)N[C@H]1CC[C@H](CCN2CCN(c3nccc4occc34)CC2)CC1
InChIKey: JNSGCKSGQOFGBY-KBQPQWKXSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 54.6 nM (pChEMBL 7.260000228881836)
Descriptors: MW 468.64, ALogP 3.96, HBA 6, HBD 2, PSA 81.84, QED 0.64
Compound (SMILES): CCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4occc34)CC2)CC1
InChIKey: CXLYWFQWNGCVEG-IYARVYRRSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 384.52, ALogP 3.42, HBA 5, HBD 1, PSA 61.61, QED 0.83
Compound (SMILES): COCCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4occc34)CC2)CC1
InChIKey: JSEGPLRTWBZZOJ-WGSAOQKQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 1347 nM (pChEMBL 5.869999885559082)
Descriptors: MW 414.55, ALogP 3.05, HBA 6, HBD 1, PSA 70.84, QED 0.72
Compound (SMILES): O=C(CCO)N[C@H]1CC[C@H](CCN2CCN(c3nccc4occc34)CC2)CC1
InChIKey: UOQPMMUMTSDTOB-IYARVYRRSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 400.52, ALogP 2.4, HBA 6, HBD 2, PSA 81.84, QED 0.74
Compound (SMILES): O=C(CO)N[C@H]1CC[C@H](CCN2CCN(c3nccc4occc34)CC2)CC1
InChIKey: PNHVOOVVCPJXPA-QAQDUYKDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 386.5, ALogP 2.01, HBA 6, HBD 2, PSA 81.84, QED 0.79
Compound (SMILES): COCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4occc34)CC2)CC1
InChIKey: WVCHGRAYLHEGAY-IYARVYRRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 1158 nM (pChEMBL 5.940000057220459)
Descriptors: MW 400.52, ALogP 2.66, HBA 6, HBD 1, PSA 70.84, QED 0.77
Compound (SMILES): CO[C@H]1CC[C@H](CC(=O)N[C@H]2CC[C@H](CCN3CCN(c4nccc5occc45)CC3)CC2)CC1
InChIKey: IXDPGYMHLOZKPR-ZWGSZDQZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 1463 nM (pChEMBL 5.829999923706055)
Descriptors: MW 482.67, ALogP 4.61, HBA 6, HBD 1, PSA 70.84, QED 0.59
Compound (SMILES): O=C(CC1CCOCC1)N[C@H]1CC[C@H](CCN2CCN(c3nccc4occc34)CC2)CC1
InChIKey: LJEOXWDSLFLRNN-AQYVVDRMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 683 nM (pChEMBL 6.170000076293945)
Descriptors: MW 454.62, ALogP 3.83, HBA 6, HBD 1, PSA 70.84, QED 0.69
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4occc34)CC2)CC1)C1CCOCC1
InChIKey: SQLGEXQBAJPFNZ-XUTJKUGGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 440.59, ALogP 3.44, HBA 6, HBD 1, PSA 70.84, QED 0.74
Compound (SMILES): CCOCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4occc34)CC2)CC1
InChIKey: WRBKFBAHOMAFKJ-WGSAOQKQSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 414.55, ALogP 3.05, HBA 6, HBD 1, PSA 70.84, QED 0.72
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4occc34)CC2)CC1)C1CC1
InChIKey: SVONVXKDHRPGFI-UAPYVXQJSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 396.54, ALogP 3.42, HBA 5, HBD 1, PSA 61.61, QED 0.81
Compound (SMILES): CS(=O)(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4occc34)CC2)CC1
InChIKey: XGWUEDFPOSFGBM-QAQDUYKDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 34.1 nM (pChEMBL 7.46999979019165)
Descriptors: MW 406.55, ALogP 2.45, HBA 6, HBD 1, PSA 78.68, QED 0.79
Compound (SMILES): CC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4sccc34)CC2)CC1
InChIKey: DKJHWZSZJVWAQC-IYARVYRRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 386.57, ALogP 3.5, HBA 5, HBD 1, PSA 48.47, QED 0.85
Compound (SMILES): CCS(=O)(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4occc34)CC2)CC1
InChIKey: KNWOHCMLVYZTJW-IYARVYRRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 420.58, ALogP 2.84, HBA 6, HBD 1, PSA 78.68, QED 0.74
Compound (SMILES): CN(C)S(=O)(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4occc34)CC2)CC1
InChIKey: UJBLYPURSDWDKF-IYARVYRRSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 435.59, ALogP 2.29, HBA 6, HBD 1, PSA 81.92, QED 0.72
Compound (SMILES): CCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4sccc34)CC2)CC1
InChIKey: TYZKGCIDJUPIPC-IYARVYRRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 400.59, ALogP 3.89, HBA 5, HBD 1, PSA 48.47, QED 0.8
Compound (SMILES): COCCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4sccc34)CC2)CC1
InChIKey: PXCHOWMQGZACON-WGSAOQKQSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 430.62, ALogP 3.52, HBA 6, HBD 1, PSA 57.7, QED 0.69
Compound (SMILES): CO[C@H]1CC[C@H](CC(=O)N[C@H]2CC[C@H](CCN3CCN(c4nccc5sccc45)CC3)CC2)CC1
InChIKey: GSZBDACNBVTFKJ-ZWGSZDQZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 498.74, ALogP 5.08, HBA 6, HBD 1, PSA 57.7, QED 0.55
Compound (SMILES): CO[C@@H]1CC[C@@H](CC(=O)N[C@H]2CC[C@H](CCN3CCN(c4nccc5sccc45)CC3)CC2)C1
InChIKey: ZJADORDBVJWZKV-SSGKUCQKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 484.71, ALogP 4.69, HBA 6, HBD 1, PSA 57.7, QED 0.59
Compound (SMILES): COCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4sccc34)CC2)CC1
InChIKey: CCIIACYBEVIIIN-IYARVYRRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 416.59, ALogP 3.13, HBA 6, HBD 1, PSA 57.7, QED 0.75
Compound (SMILES): O=C(CC1CCOCC1)N[C@H]1CC[C@H](CCN2CCN(c3nccc4sccc34)CC2)CC1
InChIKey: OFWNLCWKTRJZBM-AQYVVDRMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 470.68, ALogP 4.3, HBA 6, HBD 1, PSA 57.7, QED 0.65
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4sccc34)CC2)CC1)C1CCOCC1
InChIKey: ZERNPQRYLXBKKZ-XUTJKUGGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 992 nM (pChEMBL 6)
Descriptors: MW 456.66, ALogP 3.91, HBA 6, HBD 1, PSA 57.7, QED 0.71
Compound (SMILES): CO[C@H]1CC[C@H](CC(=O)N[C@H]2CC[C@H](CCN3CCN(c4nccc5sccc45)CC3)CC2)C1
InChIKey: ZJADORDBVJWZKV-MLCQCVOFSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 484.71, ALogP 4.69, HBA 6, HBD 1, PSA 57.7, QED 0.59
Compound (SMILES): O=C(CO)N[C@H]1CC[C@H](CCN2CCN(c3nccc4sccc34)CC2)CC1
InChIKey: OYIQKTRWSDEITE-QAQDUYKDSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 402.56, ALogP 2.48, HBA 6, HBD 2, PSA 68.7, QED 0.78
Compound (SMILES): O=C(C[C@H]1CC[C@H](O)CC1)N[C@H]1CC[C@H](CCN2CCN(c3nccc4sccc34)CC2)CC1
InChIKey: WKCSANGLEHNNKN-KBQPQWKXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 484.71, ALogP 4.42, HBA 6, HBD 2, PSA 68.7, QED 0.61
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4occc34)CC2)CC1)c1ccnc2ccccc12
InChIKey: IQGWEXBXERIPCR-HZCBDIJESA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 483.62, ALogP 4.88, HBA 6, HBD 1, PSA 74.5, QED 0.42
Compound (SMILES): CS(=O)(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4sccc34)CC2)CC1
InChIKey: BUNARIUEVNWERA-QAQDUYKDSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 422.62, ALogP 2.92, HBA 6, HBD 1, PSA 65.54, QED 0.78
Compound (SMILES): CCS(=O)(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4sccc34)CC2)CC1
InChIKey: RRYHHCNEVZLSCS-IYARVYRRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 436.65, ALogP 3.31, HBA 6, HBD 1, PSA 65.54, QED 0.72
Compound (SMILES): CC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: SQRMELSMCDEARL-IYARVYRRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 372.51, ALogP 2.22, HBA 5, HBD 1, PSA 57.7, QED 0.86
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)C1CCOCC1
InChIKey: NNECCFXSSVWBTA-XUTJKUGGSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 442.6, ALogP 2.63, HBA 6, HBD 1, PSA 66.93, QED 0.73
Compound (SMILES): O=C(CC1CCOCC1)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: WBVLCBQDISBZLH-AQYVVDRMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 869 nM (pChEMBL 6.059999942779541)
Descriptors: MW 456.63, ALogP 3.02, HBA 6, HBD 1, PSA 66.93, QED 0.68
Compound (SMILES): COCCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: RSOWGGVCBJACCG-WGSAOQKQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 1488 nM (pChEMBL 5.829999923706055)
Descriptors: MW 416.57, ALogP 2.24, HBA 6, HBD 1, PSA 66.93, QED 0.7
Compound (SMILES): CCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: HHRGFYRLYOYIFM-IYARVYRRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 386.54, ALogP 2.61, HBA 5, HBD 1, PSA 57.7, QED 0.81
Compound (SMILES): O=C(CC1COCCO1)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: YGCYKAKZEZYUMC-YGQOYYDZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 458.6, ALogP 2.01, HBA 7, HBD 1, PSA 76.16, QED 0.67
Compound (SMILES): COCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: PZYRQKWSXFGUED-IYARVYRRSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 402.54, ALogP 1.85, HBA 6, HBD 1, PSA 66.93, QED 0.75
Compound (SMILES): CS(=O)(=O)CC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: ZDFGDUYZGMNXLU-IYARVYRRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 450.61, ALogP 1.25, HBA 7, HBD 1, PSA 91.84, QED 0.67
Compound (SMILES): O=C(CO)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: HUEMJHLBWFDXTF-QAQDUYKDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 1568 nM (pChEMBL 5.800000190734863)
Descriptors: MW 388.51, ALogP 1.2, HBA 6, HBD 2, PSA 77.93, QED 0.76
Compound (SMILES): O=C(CCO)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1
InChIKey: YMPBYYINMWNUQV-IYARVYRRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 733.5 nM (pChEMBL 6.130000114440918)
Descriptors: MW 402.54, ALogP 1.59, HBA 6, HBD 2, PSA 77.93, QED 0.72