lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccnc(C2(O)CC3CCC(C2)N3C(c2ccccc2Cl)c2ccc(C)cc2Cl)c1
InChIKey: VAZISNGVORVHPA-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned NOP receptor expressed in CHO cells
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 467.44, ALogP 6.61, HBA 3, HBD 1, PSA 36.36, QED 0.47
Compound (SMILES): CC(C)c1n[nH]c2c(=O)[nH]c(Cc3cccc(Cl)c3)nc12
InChIKey: UORHIBXCPUHXFY-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of PDE1a
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 302.76, ALogP 3.01, HBA 3, HBD 2, PSA 74.43, QED 0.78
Compound (SMILES): CC(C)c1n[nH]c2c(=O)[nH]c(Cc3ccccc3OC(F)(F)F)nc12
InChIKey: RCKCFOKBILAFJF-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of PDE1b
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 352.32, ALogP 3.26, HBA 4, HBD 2, PSA 83.66, QED 0.75
Compound (SMILES): CC(C)c1n[nH]c2c(=O)[nH]c(Cc3ccccc3OCc3ccccc3)nc12
InChIKey: ZQBYOGSAPCTBKD-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of PDE1b
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 374.44, ALogP 3.94, HBA 4, HBD 2, PSA 83.66, QED 0.54
Compound (SMILES): Cc1cccc(Cn2nc(-c3nc(CNC(=O)OC(C)(C)C)no3)c3ccccc32)c1
InChIKey: HHLVJZMISFPBND-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 419.49, ALogP 4.47, HBA 7, HBD 1, PSA 95.07, QED 0.51
Compound (SMILES): Cc1c(C(=O)NN2CCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)s1
InChIKey: PCPLUKDORVRLOM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human cannabinoid CB2 receptor expressed in CHOK1 cells assessed as cAMP activity
Measurement: EC50 = 20920 nM (pChEMBL 4.679999828338623)
Descriptors: MW 455.8, ALogP 5.61, HBA 5, HBD 1, PSA 50.16, QED 0.56
Compound (SMILES): Cc1c(C(=O)NN2CCOCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)s1
InChIKey: JYYURKUOQRPFLF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human cannabinoid CB2 receptor expressed in CHOK1 cells assessed as cAMP activity
Measurement: EC50 = 7430 nM (pChEMBL 5.130000114440918)
Descriptors: MW 471.8, ALogP 4.85, HBA 6, HBD 1, PSA 59.39, QED 0.59
Compound (SMILES): Cc1c(C(=O)NN2CC3CCCC3C2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)s1
InChIKey: FQCPRCTUZIOXEU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human cannabinoid CB2 receptor expressed in CHOK1 cells assessed as cAMP activity
Measurement: EC50 = 15660 nM (pChEMBL 4.800000190734863)
Descriptors: MW 495.86, ALogP 6.25, HBA 5, HBD 1, PSA 50.16, QED 0.47
Compound (SMILES): COc1ccccc1-c1noc(C(C)C)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: XUGMYUHKCMKFGS-VAWYXSNFSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Displacement of radioligand from human FXR by scintillation proximity assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 503.98, ALogP 7.57, HBA 5, HBD 1, PSA 81.79, QED 0.24
Compound (SMILES): CC(C)c1onc(-c2ccc(S(C)(=O)=O)cc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: AAXFUEIVDMVUPT-BQYQJAHWSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Displacement of radioligand from human FXR by scintillation proximity assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 586.49, ALogP 7.62, HBA 6, HBD 1, PSA 106.7, QED 0.2
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(COc3ccc4c(c3)CCCC4=O)cc2)cc1C(F)(F)F)C(=O)O
InChIKey: ACDWDMRHZABPGT-HHHXNRCGSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of aggrecanase1
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 575.61, ALogP 5.86, HBA 5, HBD 2, PSA 109.77, QED 0.33
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(COc3ccc4c(c3)CCCC4=O)cc2)cc1OC(F)(F)F)C(=O)O
InChIKey: XGYYIKARAMMGNV-HHHXNRCGSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of aggrecanase1
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 591.6, ALogP 5.74, HBA 6, HBD 2, PSA 119, QED 0.31
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(COc3ccc(C(=O)c4ccccc4)cc3)cc2)cc1)C(=O)O
InChIKey: IPHWQLONRWTAAG-GDLZYMKVSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of aggrecanase1
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 543.64, ALogP 5.55, HBA 5, HBD 2, PSA 109.77, QED 0.24
Compound (SMILES): Cc1ccc(C(c2ccccc2Cl)N2C3CCC2CC(O)(c2cccc(F)c2)C3)c(Cl)c1
InChIKey: VJRCPSOJOMCOFO-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned NOP receptor expressed in CHO cells
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 470.42, ALogP 7.04, HBA 2, HBD 1, PSA 23.47, QED 0.44
Compound (SMILES): Cc1ccc(C(c2ccccc2Cl)N2C3CCC2CC(O)(c2ccncn2)C3)c(Cl)c1
InChIKey: JKCGUKCHGQOSKC-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned NOP receptor expressed in CHO cells
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 454.4, ALogP 5.7, HBA 4, HBD 1, PSA 49.25, QED 0.55
Compound (SMILES): COc1ccc(CC2(O)CC3CCC(C2)N3C(c2ccccc2Cl)c2ccc(C)cc2Cl)nc1
InChIKey: FCAIKVZTCKWJCO-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned NOP receptor expressed in CHO cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 497.47, ALogP 6.4, HBA 4, HBD 1, PSA 45.59, QED 0.43
Compound (SMILES): Cc1ccc(C(c2ccccc2Cl)N2C3CCC2CC(O)(C2CCCC2)C3)c(Cl)c1
InChIKey: YGFSELHJBBVVGT-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned NOP receptor expressed in CHO cells
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 444.45, ALogP 6.94, HBA 2, HBD 1, PSA 23.47, QED 0.55
Compound (SMILES): CC(C)c1n[nH]c2c(=O)[nH]c(Cc3ccccc3OCCN3CCOCC3)nc12
InChIKey: DQQIKKSUASWOMX-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of PDE1b
Measurement: IC50 = 4950 nM (pChEMBL 5.300000190734863)
Descriptors: MW 397.48, ALogP 2.07, HBA 6, HBD 2, PSA 96.13, QED 0.63
Compound (SMILES): CC(C)c1nn(C)c2c(=O)[nH]c(Cc3ccccc3OCCN3CCOCC3)nc12
InChIKey: MMFHEXODWCOMFW-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of PDE1b
Measurement: IC50 = 7810 nM (pChEMBL 5.110000133514404)
Descriptors: MW 411.51, ALogP 2.08, HBA 7, HBD 1, PSA 85.27, QED 0.64
Compound (SMILES): CC(C)c1n[nH]c2c(=O)[nH]c(C[C@@H]3CCCC[C@H]3OCCN3CCOCC3)nc12
InChIKey: DHNHXAUERSTPRA-JKSUJKDBSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of PDE1b
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.53, ALogP 2.22, HBA 6, HBD 2, PSA 96.13, QED 0.74
Compound (SMILES): CC(C)c1n[nH]c2c(=O)[nH]c(C[C@@H]3CCCC[C@H]3NC(=O)CN3CCCC3)nc12
InChIKey: SEYCIBHCEGUQNB-LSDHHAIUSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of PDE1a
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.53, ALogP 2.08, HBA 5, HBD 3, PSA 106.77, QED 0.69
Compound (SMILES): CC(C)(C)OC(=O)NCc1noc(-c2nn(Cc3ccc4c(c3)OCO4)c3ccccc23)n1
InChIKey: CTGYAMJYVHWJJD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 449.47, ALogP 3.89, HBA 9, HBD 1, PSA 113.53, QED 0.49
Compound (SMILES): O=C(Nc1ccc(Oc2cccnc2)c(C(=O)NCc2ccc(Cl)c(Cl)c2)c1)OCc1ccccc1
InChIKey: YYLZEIUVJBDDJF-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat microsomal delta-(9)-desaturase
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 522.39, ALogP 6.86, HBA 5, HBD 2, PSA 89.55, QED 0.26
Compound (SMILES): O=C(Nc1ccc2ncn(Cc3ccc(Cl)c(Cl)c3)c(=O)c2c1)OCc1ccccc1
InChIKey: PWCLVFVMJUISEY-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat microsomal delta-(9)-desaturase
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 454.31, ALogP 5.5, HBA 5, HBD 1, PSA 73.22, QED 0.43
Compound (SMILES): O=C(Nc1ccc2ncn(Cc3ccc(Cl)cc3)c(=O)c2c1)OCc1ccccc1
InChIKey: NKEFSVLJXCEEQY-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat microsomal delta-(9)-desaturase
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 419.87, ALogP 4.85, HBA 5, HBD 1, PSA 73.22, QED 0.5
Compound (SMILES): O=C(Nc1ccc2ncn(Cc3ccc(F)c(Cl)c3)c(=O)c2c1)OCc1ccccc1
InChIKey: LDXYQWNHOVBYJK-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat microsomal delta-(9)-desaturase
Measurement: IC50 = 865 nM (pChEMBL 6.059999942779541)
Descriptors: MW 437.86, ALogP 4.99, HBA 5, HBD 1, PSA 73.22, QED 0.48
Compound (SMILES): CCc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)s1
InChIKey: UEXACWCPSKCHSH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human cannabinoid CB2 receptor expressed in CHOK1 cells assessed as cAMP activity
Measurement: EC50 = 25930 nM (pChEMBL 4.590000152587891)
Descriptors: MW 483.85, ALogP 6.25, HBA 5, HBD 1, PSA 50.16, QED 0.47
Compound (SMILES): CCc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)s1
InChIKey: VXJZFSDRFQFZOU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human cannabinoid CB1 receptor expressed in CHOK1 cells assessed as cAMP activity
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 528.3, ALogP 6.36, HBA 5, HBD 1, PSA 50.16, QED 0.42
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1cccs1
InChIKey: PNDOAVAJDVVHRR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human cannabinoid CB2 receptor expressed in CHOK1 cells assessed as cAMP activity
Measurement: EC50 = 7550 nM (pChEMBL 5.119999885559082)
Descriptors: MW 435.38, ALogP 5.35, HBA 5, HBD 1, PSA 50.16, QED 0.6
Compound (SMILES): CC(C)c1nc(O)c2cc(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)nc2n1
InChIKey: KPEQDIMLMKNWLV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human cannabinoid CB1R expressed in CHO cells assessed as effect on cAMP accumulation
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 410.3, ALogP 6.49, HBA 4, HBD 1, PSA 58.9, QED 0.42
Compound (SMILES): Cc1cc(OCc2c(-c3c(Cl)cncc3Cl)noc2C(C)C)ccc1-c1ccc2c(C(=O)O)cn(C)c2c1
InChIKey: JTRRVYQZHXAOGI-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Displacement of radioligand from human FXR by scintillation proximity assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 550.44, ALogP 7.91, HBA 6, HBD 1, PSA 90.38, QED 0.22
Compound (SMILES): Cc1cc(OCc2c(-c3c(Cl)c[n+]([O-])cc3Cl)noc2C(C)C)ccc1-c1ccc2c(C(=O)O)cn(C)c2c1
InChIKey: VRMXGSVXDWHDBL-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Displacement of radioligand from human FXR by scintillation proximity assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 566.44, ALogP 7.15, HBA 6, HBD 1, PSA 104.43, QED 0.17
Compound (SMILES): Cc1cc(OCc2c(-c3cc[nH]c(=O)c3Cl)noc2C(C)C)ccc1-c1ccc2c(C(=O)O)cn(C)c2c1
InChIKey: IGFMLRPJVRKHEF-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Displacement of radioligand from human FXR by scintillation proximity assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 532, ALogP 6.55, HBA 6, HBD 2, PSA 110.35, QED 0.25
Compound (SMILES): CC(=O)c1ccc(OCc2ccc(-c3ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc3)cc2)cc1
InChIKey: PDJIYYAICFOIFD-RUZDIDTESA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of aggrecanase1
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 481.57, ALogP 4.52, HBA 5, HBD 2, PSA 109.77, QED 0.41
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(COc3ccc(NC(=O)OC(C)(C)C)cc3)cc2)cc1)C(=O)O
InChIKey: OUDNAVVCONGREK-AREMUKBSSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of aggrecanase1
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 554.67, ALogP 5.67, HBA 6, HBD 3, PSA 131.03, QED 0.29
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(COc3ccc(C(=O)N4CCCC4)cc3)cc2)cc1)C(=O)O
InChIKey: VPUXSDTXLAEHRM-HHHXNRCGSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of aggrecanase1
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 536.65, ALogP 4.56, HBA 5, HBD 2, PSA 113.01, QED 0.39
Compound (SMILES): Cc1ccc(C(c2ccccc2Cl)N2C3CCC2CC(O)(C2CCNC2=O)C3)c(Cl)c1
InChIKey: ZVWINNTVUYULMY-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned NOP receptor expressed in CHO cells
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 459.42, ALogP 4.89, HBA 3, HBD 2, PSA 52.57, QED 0.69
Compound (SMILES): Cc1ccc(C(c2ccccc2Cl)N2C3CCC2CC(O)(C2CCCN2Cc2ccccc2)C3)c(Cl)c1
InChIKey: AJROZQRQWUWULZ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned NOP receptor expressed in CHO cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 535.56, ALogP 7.41, HBA 3, HBD 1, PSA 26.71, QED 0.36
Compound (SMILES): Cc1ccc(C(c2ccccc2Cl)N2C3CCC2CC(O)(C2=NCCCN2)C3)c(Cl)c1
InChIKey: OGBPNOCDUFGYRD-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned NOP receptor expressed in CHO cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 458.43, ALogP 5.14, HBA 4, HBD 2, PSA 47.86, QED 0.67
Compound (SMILES): Cc1ccc(C(c2ccccc2Cl)N2C3CCC2CC(O)(CCCO)C3)c(Cl)c1
InChIKey: BUFJQMQIISLUKT-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned NOP receptor expressed in CHO cells
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 434.41, ALogP 5.52, HBA 3, HBD 2, PSA 43.7, QED 0.63
Compound (SMILES): CC(C)c1n[nH]c2c(=O)[nH]c(C[C@@H]3CCCC[C@H]3NC(=O)CC3CCOCC3)nc12
InChIKey: YYXRNUDRJVHKAD-JKSUJKDBSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of PDE1a
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.54, ALogP 2.8, HBA 5, HBD 3, PSA 112.76, QED 0.67
Compound (SMILES): CC(C)c1n[nH]c2c(=O)[nH]c(C[C@@H]3CCCC[C@H]3NC(=O)NCCCN3CCOCC3)nc12
InChIKey: WXHYNZHWBZIGJP-DLBZAZTESA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of PDE1a
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.6, ALogP 1.89, HBA 6, HBD 4, PSA 128.03, QED 0.45
Compound (SMILES): Cc1ccc(N[C@@H]2CCCC[C@H]2Cc2nc3c(C(C)C)n[nH]c3c(=O)[nH]2)nn1
InChIKey: PMRWYXIODMVINY-UONOGXRCSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of PDE1a
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.48, ALogP 3.08, HBA 6, HBD 3, PSA 112.24, QED 0.63
Compound (SMILES): CC(C)c1n[nH]c2c(=O)[nH]c(C[C@@H]3CCCC[C@H]3Nc3ncccn3)nc12
InChIKey: BJVCVIRGZHSCSW-QWHCGFSZSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of PDE1b
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 367.46, ALogP 2.77, HBA 6, HBD 3, PSA 112.24, QED 0.64
Compound (SMILES): CC(C)(C)OC(=O)NCc1noc(-c2nn(Cc3ccc(C(N)=O)cc3)c3ccccc23)n1
InChIKey: LORYRGKPUUNITH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.48, ALogP 3.26, HBA 8, HBD 2, PSA 138.16, QED 0.46
Compound (SMILES): CC(=O)Nc1ccc(Cn2nc(-c3nc(CNC(=O)OC(C)(C)C)no3)c3ccccc32)cc1
InChIKey: QZXSGNXXLPBXBJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2
Measurement: IC50 = 5920 nM (pChEMBL 5.230000019073486)
Descriptors: MW 462.51, ALogP 4.12, HBA 8, HBD 2, PSA 124.17, QED 0.44
Compound (SMILES): COc1c2occc2c(OC)c2c(=O)c(C=O)coc12
InChIKey: UELAHFBJLGTYAF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase in cell free Quan-T-RT by scintillation proximity assay
Measurement: IC50 = 17530 nM (pChEMBL 4.760000228881836)
Descriptors: MW 274.23, ALogP 2.37, HBA 6, HBD 0, PSA 78.88, QED 0.68
Compound (SMILES): COc1c(C(=O)C2=CN3C(=CN=C2)Nc2ccccc23)c(O)c(OC)c2occc12
InChIKey: FMMJFIFXAFGFCT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase in cell free Quan-T-RT by scintillation proximity assay
Measurement: IC50 = 9440 nM (pChEMBL 5.03000020980835)
Descriptors: MW 403.39, ALogP 4.04, HBA 8, HBD 2, PSA 96.53, QED 0.63
Compound (SMILES): COc1c(C(=O)C2=CN3C(=CN=C2)Nc2ccccc23)c(O)cc2occc12
InChIKey: NRRQBOVJBZXBKH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase in cell free Quan-T-RT by scintillation proximity assay
Measurement: IC50 = 47550 nM (pChEMBL 4.320000171661377)
Descriptors: MW 373.37, ALogP 4.03, HBA 7, HBD 2, PSA 87.3, QED 0.67
Compound (SMILES): O=C(Cc1ccccn1)Nc1ccc(CCNC[C@H](O)COc2cccc3[nH]ccc23)cc1
InChIKey: CCCJIBQGIOQMQF-QFIPXVFZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 444.54, ALogP 3.32, HBA 5, HBD 4, PSA 99.27, QED 0.27
Compound (SMILES): O=C(Cc1ccccn1)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1
InChIKey: FSACXLQYORFFJK-QFIPXVFZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 421.5, ALogP 2.54, HBA 6, HBD 4, PSA 103.71, QED 0.35
Compound (SMILES): NS(=O)(=O)NCc1csc2ccccc12
InChIKey: AWSKBQNOSRREEY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by fluorimetric assay
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 242.32, ALogP 1.19, HBA 3, HBD 2, PSA 72.19, QED 0.85
Compound (SMILES): CCNC(=S)Nc1ccc(OCC)cc1
InChIKey: IZIKORVGYQJQMK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 224.33, ALogP 2.39, HBA 2, HBD 2, PSA 33.29, QED 0.77
Compound (SMILES): CCNC(=S)Nc1ccc(Cl)cc1
InChIKey: HNDPPFMCVAHWCO-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 214.72, ALogP 2.65, HBA 1, HBD 2, PSA 24.06, QED 0.74
Compound (SMILES): O=C(Nc1ccc2ncn(Cc3ccc(Cl)cc3Cl)c(=O)c2c1)OCc1ccccc1
InChIKey: UVRMAHDLDQNMCR-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat microsomal delta-(9)-desaturase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 454.31, ALogP 5.5, HBA 5, HBD 1, PSA 73.22, QED 0.43
Compound (SMILES): Cc1ccc(Cn2cnc3ccc(NC(=O)OCc4ccccc4)cc3c2=O)cc1C
InChIKey: HFTPWWWEDCJNRU-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat microsomal delta-(9)-desaturase
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 413.48, ALogP 4.81, HBA 5, HBD 1, PSA 73.22, QED 0.51
Compound (SMILES): O=C(COc1ccccc1)Nc1ccc2ncn(Cc3ccc(Cl)c(Cl)c3)c(=O)c2c1
InChIKey: KOAUQKJNSJNVIB-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat microsomal delta-(9)-desaturase
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 454.31, ALogP 4.77, HBA 5, HBD 1, PSA 73.22, QED 0.46
Compound (SMILES): O=C(COc1ccccc1)Nc1ccc2ncn(Cc3ccc(Cl)cc3)c(=O)c2c1
InChIKey: VVTGCFSFGWYQTR-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat microsomal delta-(9)-desaturase
Measurement: IC50 = 7970 nM (pChEMBL 5.099999904632568)
Descriptors: MW 419.87, ALogP 4.12, HBA 5, HBD 1, PSA 73.22, QED 0.51
Compound (SMILES): CC(C)c1nc(N)c2cc(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)nc2n1
InChIKey: URQPZKHZNDMWGZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human cannabinoid CB1R expressed in CHO cells assessed as effect on cAMP accumulation
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 409.32, ALogP 6.37, HBA 4, HBD 1, PSA 64.69, QED 0.43
Compound (SMILES): Cc1nc(O)c2cc(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)nc2n1
InChIKey: OWFZUYXZECRMQJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human cannabinoid CB1R expressed in CHO cells assessed as effect on cAMP accumulation
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 382.25, ALogP 5.68, HBA 4, HBD 1, PSA 58.9, QED 0.48
Compound (SMILES): Cc1nc(N)c2cc(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)nc2n1
InChIKey: NHRKHQVCKCBVEK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human cannabinoid CB1R expressed in CHO cells assessed as effect on cAMP accumulation
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 381.27, ALogP 5.56, HBA 4, HBD 1, PSA 64.69, QED 0.49
Compound (SMILES): CC(C)(C)c1nc(O)c2cc(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)nc2n1
InChIKey: OCSOPGWXKAJFIC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human cannabinoid CB1R expressed in CHO cells assessed as effect on cAMP accumulation
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 424.33, ALogP 6.67, HBA 4, HBD 1, PSA 58.9, QED 0.39
Compound (SMILES): CC(C)(C)c1nc2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc2c(=O)[nH]1
InChIKey: VFVDFPMMYPPLBL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human cannabinoid CB1R expressed in CHO cells assessed as effect on cAMP accumulation
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 458.78, ALogP 6.91, HBA 3, HBD 1, PSA 58.64, QED 0.35
Compound (SMILES): Cc1cc(OCc2c(-c3ccn(C)c(=O)c3Cl)noc2C(C)C)ccc1-c1ccc2c(C(=O)O)cn(C)c2c1
InChIKey: LJPHTAPMSUAPLM-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Displacement of radioligand from human FXR by scintillation proximity assay
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 546.02, ALogP 6.56, HBA 7, HBD 1, PSA 99.49, QED 0.25
Compound (SMILES): Cc1cc(OCc2c(-c3c(Cl)cn(C)c(=O)c3Cl)noc2C(C)C)ccc1-c1ccc2c(C(=O)O)cn(C)c2c1
InChIKey: JUVJRHYUYFMMRT-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Displacement of radioligand from human FXR by scintillation proximity assay
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 580.47, ALogP 7.21, HBA 7, HBD 1, PSA 99.49, QED 0.22
Compound (SMILES): Cc1cc(OCc2c(-c3c(Cl)ccc(=O)n3C)noc2C(C)C)ccc1-c1ccc2c(C(=O)O)cn(C)c2c1
InChIKey: LUVDVIPPORLMGR-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Displacement of radioligand from human FXR by scintillation proximity assay
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 546.02, ALogP 6.56, HBA 7, HBD 1, PSA 99.49, QED 0.25
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(COc3ccc(C(=O)N4CCOCC4)cc3)cc2)cc1)C(=O)O
InChIKey: YFQHRGYDUCTIQN-HHHXNRCGSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of aggrecanase1
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 552.65, ALogP 3.79, HBA 6, HBD 2, PSA 122.24, QED 0.39
Compound (SMILES): Cc1ccnc(C2(O)C3CCC2CN(C(c2ccccc2Cl)c2ccccc2Cl)C3)c1
InChIKey: ZPLILHQKRRQMKU-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned NOP receptor expressed in CHO cells
Measurement: Ki = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 453.41, ALogP 6.02, HBA 3, HBD 1, PSA 36.36, QED 0.53
Compound (SMILES): COC1(c2ccccc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: ZCNMZJMGPQGLKK-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned NOP receptor expressed in CHO cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 452.43, ALogP 7.25, HBA 2, HBD 0, PSA 12.47, QED 0.4
Compound (SMILES): CC(C)c1n[nH]c2c(=O)[nH]c(C[C@@H]3CCCC[C@H]3Nc3ncc(C(=O)O)c(C(F)(F)F)n3)nc12
InChIKey: UJQKNBFBUSXTSO-CMPLNLGQSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of PDE1a
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.46, ALogP 3.49, HBA 7, HBD 4, PSA 149.54, QED 0.42
Compound (SMILES): N=C(N)NC(=O)c1nc(Cl)c(N2CCCCCC2)nc1N
InChIKey: RQQJJXVETXFINY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 311.78, ALogP 0.72, HBA 6, HBD 4, PSA 134.01, QED 0.47
Compound (SMILES): COc1c(C(=O)c2cnc3nc4ccccc4n3c2)c(O)c(OC)c2occc12
InChIKey: OJTMJJBDUDSOJN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase in cell free Quan-T-RT by scintillation proximity assay
Measurement: IC50 = 25660 nM (pChEMBL 4.590000152587891)
Descriptors: MW 389.37, ALogP 3.58, HBA 8, HBD 1, PSA 99.09, QED 0.47
Compound (SMILES): COc1c(C(=O)C2=CN3C=CC=CC3N=C2)c(O)c(OC)c2occc12
InChIKey: RHWSROFEPPDMCZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase in cell free Quan-T-RT by scintillation proximity assay
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 352.35, ALogP 3.02, HBA 7, HBD 1, PSA 84.5, QED 0.85
Compound (SMILES): COc1c(C(=O)C2=CN3C=CNC=C3N=C2)c(O)c(OC)c2occc12
InChIKey: AVJZHAKOPXKHKX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase in cell free Quan-T-RT by scintillation proximity assay
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 353.33, ALogP 2.48, HBA 8, HBD 2, PSA 96.53, QED 0.82
Compound (SMILES): COc1c(C(=O)C2=CN3C=CSC3N=C2)c(O)c(OC)c2occc12
InChIKey: XDUGDLDPBAJICX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase in cell free Quan-T-RT by scintillation proximity assay
Measurement: IC50 = 15260 nM (pChEMBL 4.820000171661377)
Descriptors: MW 358.38, ALogP 3.11, HBA 8, HBD 1, PSA 84.5, QED 0.84
Compound (SMILES): COc1c(C(=O)C2=CN3OC(C)=NC3N=C2)c(O)c(OC)c2occc12
InChIKey: XZOJINOJOBVKGC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase in cell free Quan-T-RT by scintillation proximity assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 357.32, ALogP 2.26, HBA 9, HBD 1, PSA 106.09, QED 0.84
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2ccc(NC(=O)Cc3ccccn3)cc2)cc1
InChIKey: FVCNAFKLLLVRKV-QHCPKHFHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 498.61, ALogP 2.21, HBA 7, HBD 4, PSA 129.65, QED 0.27
Compound (SMILES): O=C(Cc1ccccn1)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1
InChIKey: XNHTXTLINNESCS-QFIPXVFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.5, ALogP 2.83, HBA 5, HBD 3, PSA 83.48, QED 0.43
Compound (SMILES): O=C(Cc1ccccn1)Nc1ccc(CCNC[C@H](O)COc2cccnc2)cc1
InChIKey: AQJCLQHNMBRSSX-NRFANRHFSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 406.49, ALogP 2.23, HBA 6, HBD 3, PSA 96.37, QED 0.42
Compound (SMILES): O=C(Cc1ccccn1)Nc1ccc(CCNC[C@H](O)COc2cccc3[nH]c(=O)[nH]c23)cc1
InChIKey: XTWIHJARHCYNFX-FQEVSTJZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 461.52, ALogP 2, HBA 6, HBD 5, PSA 132.13, QED 0.22
Compound (SMILES): O=C(CO)Nc1ccc2ncn(Cc3ccc(Cl)c(Cl)c3)c(=O)c2c1
InChIKey: ZZCPRLFJMWBCSV-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat microsomal delta-(9)-desaturase
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 378.21, ALogP 2.68, HBA 5, HBD 2, PSA 84.22, QED 0.73
Compound (SMILES): O=C(CO)Nc1ccc2ncn(Cc3ccc(Cl)cc3)c(=O)c2c1
InChIKey: WYCXEKKLBAECDV-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat microsomal delta-(9)-desaturase
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 343.77, ALogP 2.03, HBA 5, HBD 2, PSA 84.22, QED 0.76
Compound (SMILES): O=C(CO)Nc1ccc2ncn(Cc3ccc(Cl)c(C(F)(F)F)c3)c(=O)c2c1
InChIKey: IDYGCGYCHOUWQB-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat microsomal delta-(9)-desaturase
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 411.77, ALogP 3.05, HBA 5, HBD 2, PSA 84.22, QED 0.69
Compound (SMILES): O=C(CO)Nc1ccc2ncn(Cc3cccc(C(F)(F)F)c3)c(=O)c2c1
InChIKey: NGHKQFVTHZKHMA-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat microsomal delta-(9)-desaturase
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 377.32, ALogP 2.39, HBA 5, HBD 2, PSA 84.22, QED 0.73
Compound (SMILES): O=C(CO)Nc1ccc2ncn(Cc3ccc(C(F)(F)F)cc3)c(=O)c2c1
InChIKey: OUTMTEWJBRUCCS-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat microsomal delta-(9)-desaturase
Measurement: IC50 = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 377.32, ALogP 2.39, HBA 5, HBD 2, PSA 84.22, QED 0.73
Compound (SMILES): CC(C)(C)c1nc(N)c2cc(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)nc2n1
InChIKey: GMSTWIZAQXJBNA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human cannabinoid CB1R expressed in CHO cells assessed as effect on cAMP accumulation
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 423.35, ALogP 6.55, HBA 4, HBD 1, PSA 64.69, QED 0.4
Compound (SMILES): CC(C)(C)c1nc(N)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2n1
InChIKey: QVFUKBUINZLPLW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human cannabinoid CB1R expressed in CHO cells assessed as effect on cAMP accumulation
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 457.79, ALogP 7.2, HBA 4, HBD 1, PSA 64.69, QED 0.35
Compound (SMILES): Oc1nc(-c2ccc(Cl)cc2)nc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc12
InChIKey: ADTDLLKEQWBPQJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human cannabinoid CB1R expressed in CHO cells assessed as effect on cAMP accumulation
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 478.77, ALogP 7.69, HBA 4, HBD 1, PSA 58.9, QED 0.29
Compound (SMILES): Nc1nc(-c2ccc(Cl)cc2)nc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc12
InChIKey: CHXQDKNCEUHQNY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human cannabinoid CB1R expressed in CHO cells assessed as effect on cAMP accumulation
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 477.78, ALogP 7.57, HBA 4, HBD 1, PSA 64.69, QED 0.29
Compound (SMILES): COc1ccc(Cl)c(-c2noc(C(C)C)c2COc2ccc(-c3ccc4c(C(=O)O)cn(C)c4c3)c(C)c2)n1
InChIKey: LOUFJUUIECUECD-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Displacement of radioligand from human FXR by scintillation proximity assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 546.02, ALogP 7.27, HBA 7, HBD 1, PSA 99.61, QED 0.22
Compound (SMILES): Cc1cc(OCc2c(-c3[nH]c(=O)ccc3Cl)noc2C(C)C)ccc1-c1ccc2c(C(=O)O)cn(C)c2c1
InChIKey: ZHMPQSZUNNTOEH-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Displacement of radioligand from human FXR by scintillation proximity assay
Measurement: IC50 = 4130 nM (pChEMBL 5.380000114440918)
Descriptors: MW 532, ALogP 6.55, HBA 6, HBD 2, PSA 110.35, QED 0.25
Compound (SMILES): COc1cc2c3c(c1OC)-c1cc4c(cc1CC3N(C)CC2)OCO4
InChIKey: WSVWKHTVFGTTKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]GR127543 from human 5HT1B receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 339.39, ALogP 3.18, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): OCC1(c2ccccc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: ANLLPDOAFMYHJC-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned NOP receptor expressed in CHO cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 452.43, ALogP 6.64, HBA 2, HBD 1, PSA 23.47, QED 0.47
Compound (SMILES): FCC1(c2ccccc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: AEHBDXWWYVXDOD-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned NOP receptor expressed in CHO cells
Measurement: Ki = 3151 nM (pChEMBL 5.5)
Descriptors: MW 454.42, ALogP 7.62, HBA 1, HBD 0, PSA 3.24, QED 0.38
Compound (SMILES): N#CC1(c2ccccc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: BOSGQVHMGISLBE-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned NOP receptor expressed in CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 447.41, ALogP 7.17, HBA 2, HBD 0, PSA 27.03, QED 0.42
Compound (SMILES): O=C(O)C1(c2ccccc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: UOPDUTKOYLKDSY-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned NOP receptor expressed in CHO cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 466.41, ALogP 6.73, HBA 2, HBD 1, PSA 40.54, QED 0.45
Compound (SMILES): CN(C)c1nc(N)c(C(=O)NC(=N)N)nc1Cl
InChIKey: RXMUPNVSYKGKMY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 257.68, ALogP -0.6, HBA 6, HBD 4, PSA 134.01, QED 0.41
Compound (SMILES): CC(C)(C)OC(=O)NCc1noc(-c2nn(Cc3ccc(-c4cn[nH]c4)cc3)c3ccccc23)n1
InChIKey: QISYHKKQSCHVFV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.52, ALogP 4.55, HBA 8, HBD 2, PSA 123.75, QED 0.37
Compound (SMILES): COc1c(C(=O)/C=C/Nc2ccncc2)c(O)c(OC)c2occc12
InChIKey: UZYULOCSCOSJFD-WEVVVXLNSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase in cell free Quan-T-RT by scintillation proximity assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 340.33, ALogP 3.36, HBA 7, HBD 2, PSA 93.82, QED 0.52
Compound (SMILES): O=C(Cc1ccccn1)Nc1ccc(CCNC[C@H](O)COc2cccc3[nH]c4ccccc4c23)cc1
InChIKey: AGRJTCRVGVQVTB-DEOSSOPVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 494.6, ALogP 4.47, HBA 5, HBD 4, PSA 99.27, QED 0.2
Compound (SMILES): Cc1cccnc1CC(=O)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1
InChIKey: VMMOGXPDAWGYDP-QFIPXVFZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 419.53, ALogP 3.14, HBA 5, HBD 3, PSA 83.48, QED 0.42
Compound (SMILES): Cc1cc(C)nc(CC(=O)Nc2ccc(CCNC[C@H](O)COc3ccccc3)cc2)c1
InChIKey: FQWZNIUMQVNSJJ-DEOSSOPVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 433.55, ALogP 3.45, HBA 5, HBD 3, PSA 83.48, QED 0.4
Compound (SMILES): O=C(Cc1cccc(Cl)n1)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1
InChIKey: ONPJRGJAQQIRSO-NRFANRHFSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 439.94, ALogP 3.49, HBA 5, HBD 3, PSA 83.48, QED 0.31
Compound (SMILES): O=C(CO)Nc1ccc2ncn(Cc3cccc(-c4ccccc4)c3)c(=O)c2c1
InChIKey: SRCWQMIQDMSABI-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat microsomal delta-(9)-desaturase
Measurement: IC50 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 385.42, ALogP 3.04, HBA 5, HBD 2, PSA 84.22, QED 0.55
Compound (SMILES): O=C(CO)Nc1ccc2c(=O)n(Cc3ccc(Cl)c(Cl)c3)cnc2c1
InChIKey: QBWYZAHJEFWQPF-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat microsomal delta-(9)-desaturase
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 378.21, ALogP 2.68, HBA 5, HBD 2, PSA 84.22, QED 0.73
Compound (SMILES): O=C(CO)Nc1ccc2c(=O)n(Cc3ccc(Cl)cc3)cnc2c1
InChIKey: MJTOJICEZUEUSN-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat microsomal delta-(9)-desaturase
Measurement: IC50 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 343.77, ALogP 2.03, HBA 5, HBD 2, PSA 84.22, QED 0.76
Compound (SMILES): O=C(CO)Nc1ccc2c(=O)n(Cc3cccc(Cl)c3)cnc2c1
InChIKey: XCOZALYGLIYXBZ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat microsomal delta-(9)-desaturase
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 343.77, ALogP 2.03, HBA 5, HBD 2, PSA 84.22, QED 0.76
Compound (SMILES): O=C(CO)Nc1cnc2ncn(Cc3ccc(Cl)c(Cl)c3)c(=O)c2c1
InChIKey: SYRGPVPKQWDULB-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat microsomal delta-(9)-desaturase
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 379.2, ALogP 2.08, HBA 6, HBD 2, PSA 97.11, QED 0.72
Compound (SMILES): O=C1N[C@@H](Cc2ccccc2)C([O-])[N+]2(CCCCC2)N1Cc1ccccc1
InChIKey: HHAFGLUSRSKGJZ-BGERDNNASA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease by FRET assay
Measurement: IC50 = 37200 nM (pChEMBL 4.429999828338623)
Descriptors: MW 365.48, ALogP 2.43, HBA 2, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): CC(C)(C)c1nc(-c2ccc(F)cc2)c2cc(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)nc2n1
InChIKey: DGBMTWHOODPTEF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human cannabinoid CB1R expressed in CHO cells assessed as effect on cAMP accumulation
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 502.42, ALogP 8.77, HBA 3, HBD 0, PSA 38.67, QED 0.25
Compound (SMILES): CC(C)(C)c1nc(N2CCNCC2)c2cc(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)nc2n1
InChIKey: GDWQUUCPLCSPGR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human cannabinoid CB1R expressed in CHO cells assessed as effect on cAMP accumulation
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 492.45, ALogP 6.37, HBA 5, HBD 1, PSA 53.94, QED 0.36
Compound (SMILES): CCN(CC)c1nc(C(C)(C)C)nc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc12
InChIKey: YCFZFWXDBBGAGB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human cannabinoid CB1R expressed in CHO cells assessed as effect on cAMP accumulation
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 479.46, ALogP 7.81, HBA 4, HBD 0, PSA 41.91, QED 0.29
Compound (SMILES): CC(C)(C)Nc1nc(C(C)(C)C)nc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc12
InChIKey: FLTKRJYBXQQZTD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human cannabinoid CB1R expressed in CHO cells assessed as effect on cAMP accumulation
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 479.46, ALogP 8.17, HBA 4, HBD 1, PSA 50.7, QED 0.32
Compound (SMILES): COc1cc2c3c(c1OCc1ccccc1)-c1cc4c(cc1CC3N(C)CC2)OCO4
InChIKey: YTPZPOLQLHGGBC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in EC80 serotonin-stimulated CHOK1 cells by calcium mobilization assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 415.49, ALogP 4.76, HBA 5, HBD 0, PSA 40.16, QED 0.61
Compound (SMILES): CNC[C@@H](O)[C@H](c1ccccc1)N(C)c1ccccc1
InChIKey: KWAYIPPRBHZSBU-SJORKVTESA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 270.38, ALogP 2.44, HBA 3, HBD 2, PSA 35.5, QED 0.85
Compound (SMILES): CNC[C@@H](O)[C@H](c1ccccc1)N(C)c1ccccc1C
InChIKey: VIHUCKRDYCSWQL-MSOLQXFVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 284.4, ALogP 2.75, HBA 3, HBD 2, PSA 35.5, QED 0.86
Compound (SMILES): CNC[C@@H](O)[C@H](c1ccccc1)N(C)c1cccc(C)c1
InChIKey: CKTXYRYJADRLRV-MSOLQXFVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 284.4, ALogP 2.75, HBA 3, HBD 2, PSA 35.5, QED 0.86