lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(Oc2c(Br)cnn(-c3ccc(C)cc3)c2=O)cc1
InChIKey: LWAGHCYADNPQJD-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 expressed in HEK293T cells co-expressing Galphaqi3 assessed as calcium release after 15 mins by FLIPR assay assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 387.23, ALogP 4.1, HBA 5, HBD 0, PSA 53.35, QED 0.68
Compound (SMILES): COc1ccc(Oc2c(C(=O)O)cnn(-c3ccc(C(C)C)cc3)c2=O)cc1
InChIKey: AFWJICHNVBXWKE-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 expressed in HEK293T cells co-expressing Galphaqi3 assessed as calcium release after 15 mins by FLIPR assay assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 380.4, ALogP 3.86, HBA 6, HBD 1, PSA 90.65, QED 0.7
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(-c3ccc(C(F)(F)F)cc3)c2=O)cc1
InChIKey: CVBXDQFVFYFZFP-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 expressed in HEK293T cells co-expressing Galphaqi3 assessed as calcium release after 15 mins by FLIPR assay assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 396.75, ALogP 4.71, HBA 5, HBD 0, PSA 53.35, QED 0.64
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(-c3ccc(OC(C)C)cc3)c2=O)cc1
InChIKey: ZCAJXYZDDRPIGH-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 expressed in HEK293T cells co-expressing Galphaqi3 assessed as calcium release after 15 mins by FLIPR assay assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 386.84, ALogP 4.47, HBA 6, HBD 0, PSA 62.58, QED 0.62
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(-c3ccc(Br)cc3)c2=O)cc1
InChIKey: FFHQSWNKVZPPPZ-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 expressed in HEK293T cells co-expressing Galphaqi3 assessed as calcium release after 15 mins by FLIPR assay assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 407.65, ALogP 4.45, HBA 5, HBD 0, PSA 53.35, QED 0.64
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(-c3ccc(Cl)cc3)c2=O)cc1
InChIKey: WBGCWANKJRYTFZ-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 expressed in HEK293T cells co-expressing Galphaqi3 assessed as calcium release after 15 mins by FLIPR assay assay
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 363.2, ALogP 4.34, HBA 5, HBD 0, PSA 53.35, QED 0.69
Compound (SMILES): CCCCCc1ccc(-n2ncc(Cl)c(Oc3ccc(OC)cc3)c2=O)cc1
InChIKey: IKBWUBRQHGVCRZ-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 expressed in HEK293T cells co-expressing Galphaqi3 assessed as calcium release after 15 mins by FLIPR assay assay
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 398.89, ALogP 5.42, HBA 5, HBD 0, PSA 53.35, QED 0.48
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(-c3ccc(-c4ccccc4)cc3)c2=O)cc1
InChIKey: WGXLQWYTEYDZIX-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 expressed in HEK293T cells co-expressing Galphaqi3 assessed as calcium release after 15 mins by FLIPR assay assay
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 404.85, ALogP 5.35, HBA 5, HBD 0, PSA 53.35, QED 0.45
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(-c3ccc(C)cc3C)c2=O)cc1
InChIKey: SGPSTHXTGJWOBN-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 expressed in HEK293T cells co-expressing Galphaqi3 assessed as calcium release after 15 mins by FLIPR assay assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 356.81, ALogP 4.3, HBA 5, HBD 0, PSA 53.35, QED 0.7
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(-c3ccc(C)c(C)c3)c2=O)cc1
InChIKey: HAVJEZUOCPSIJI-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 expressed in HEK293T cells co-expressing Galphaqi3 assessed as calcium release after 15 mins by FLIPR assay assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 356.81, ALogP 4.3, HBA 5, HBD 0, PSA 53.35, QED 0.7
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(-c3cccc(Br)c3)c2=O)cc1
InChIKey: GRPVTJDDAPLORN-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 expressed in HEK293T cells co-expressing Galphaqi3 assessed as calcium release after 15 mins by FLIPR assay assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 407.65, ALogP 4.45, HBA 5, HBD 0, PSA 53.35, QED 0.64
Compound (SMILES): CCc1cccc(-n2ncc(Cl)c(Oc3ccc(OC)cc3)c2=O)c1
InChIKey: SUZDWILMBGOLFY-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 expressed in HEK293T cells co-expressing Galphaqi3 assessed as calcium release after 15 mins by FLIPR assay assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 356.81, ALogP 4.25, HBA 5, HBD 0, PSA 53.35, QED 0.69
Compound (SMILES): N#CC1(n2cc([C@@H](NC(=O)c3cocn3)C3CCCCC3)nn2)CC1
InChIKey: RUCXDHDXCJCYIR-HNNXBMFYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 340.39, ALogP 2.33, HBA 7, HBD 1, PSA 109.63, QED 0.89
Compound (SMILES): N#CC1(n2cc([C@@H](NC(=O)c3ccon3)C3CCCCC3)nn2)CC1
InChIKey: OYIIXZYEJKKHOY-HNNXBMFYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 340.39, ALogP 2.33, HBA 7, HBD 1, PSA 109.63, QED 0.89
Compound (SMILES): CNS(=O)(=O)c1ccc(C(=O)N[C@H](c2cn(C3(C#N)CC3)nn2)C2CCCCC2)cc1
InChIKey: GLPFPEHVXLAIEO-IBGZPJMESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 442.55, ALogP 2.25, HBA 7, HBD 2, PSA 129.77, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)N[C@H](c2cn(C3(C#N)CC3)nn2)C2CCCCC2)cc1
InChIKey: QEUXHOXGTDYHSO-IBGZPJMESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 363.46, ALogP 3.65, HBA 5, HBD 1, PSA 83.6, QED 0.88
Compound (SMILES): N#CC1(n2cc([C@@H](NC(=O)c3cn4ccccc4n3)C3CCCCC3)nn2)CC1
InChIKey: KCYDXJYKVGLPRT-IBGZPJMESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 389.46, ALogP 2.99, HBA 7, HBD 1, PSA 100.9, QED 0.72
Compound (SMILES): N#CC1(n2cc([C@@H](NC(=O)c3cn4ccsc4n3)C3CCCCC3)nn2)CC1
InChIKey: KWCJFWQNWLMVSQ-INIZCTEOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 395.49, ALogP 3.05, HBA 8, HBD 1, PSA 100.9, QED 0.72
Compound (SMILES): CNC(=O)c1ccc(C(=O)N[C@H](c2cn(C3(C#N)CC3)nn2)C2CCCCC2)cn1
InChIKey: JAKGIARXGTZSLY-SFHVURJKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 407.48, ALogP 2.1, HBA 7, HBD 2, PSA 125.59, QED 0.76
Compound (SMILES): N#CC1(n2cc([C@@H](NC(=O)C3CCOCC3)C3CCCCC3)nn2)CC1
InChIKey: DTZFRRHTJQHPOB-KRWDZBQOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 357.46, ALogP 2.45, HBA 6, HBD 1, PSA 92.83, QED 0.87
Compound (SMILES): N#CC1(n2cc([C@@H](NC(=O)c3ccc(=O)[nH]c3)C3CCCCC3)nn2)CC1
InChIKey: QKMHYOATVNVLBB-KRWDZBQOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 366.43, ALogP 2.03, HBA 6, HBD 2, PSA 116.46, QED 0.84
Compound (SMILES): N#CC1(n2cc([C@@H](NC(=O)c3ccc(S(N)(=O)=O)cc3)C3CCCCC3)nn2)CC1
InChIKey: CDXGNIYTTQWMPM-SFHVURJKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 428.52, ALogP 1.99, HBA 7, HBD 2, PSA 143.76, QED 0.72
Compound (SMILES): N#CC1(n2cc([C@@H](NC(=O)C3CCCC3)C3CCCCC3)nn2)CC1
InChIKey: BAJBTVRWMDVFAE-KRWDZBQOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 341.46, ALogP 3.22, HBA 5, HBD 1, PSA 83.6, QED 0.89
Compound (SMILES): N#CC1(n2cc([C@@H](NC(=O)c3ccc(C(F)(F)F)cc3)C3CCCCC3)nn2)CC1
InChIKey: RIMCVRDNDXGFFB-SFHVURJKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 417.44, ALogP 4.36, HBA 5, HBD 1, PSA 83.6, QED 0.78
Compound (SMILES): N#CC1(n2cc([C@@H](NC(=O)c3cnoc3)C3CCCCC3)nn2)CC1
InChIKey: IZPONYMTDQFPKW-HNNXBMFYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 340.39, ALogP 2.33, HBA 7, HBD 1, PSA 109.63, QED 0.89
Compound (SMILES): CC(=O)N1CCC(C(=O)N[C@H](c2cn(C3(C#N)CC3)nn2)C2CCCCC2)CC1
InChIKey: OMDXFNIEXWKGFU-IBGZPJMESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 398.51, ALogP 2.29, HBA 6, HBD 1, PSA 103.91, QED 0.82
Compound (SMILES): N#CC1(n2cc([C@@H](NC(=O)N3CCS(=O)(=O)CC3)C3CCCCC3)nn2)CC1
InChIKey: URIFJTKYUUAVCI-INIZCTEOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 406.51, ALogP 1.35, HBA 7, HBD 1, PSA 120.98, QED 0.81
Compound (SMILES): CCC(C)(C)CC[C@H](NC(=O)N1CCOCC1)C(=O)NC1(C#N)CCN(C)CC1
InChIKey: SYRVEVZSXHRXIX-KRWDZBQOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S-mediated antigen presentation in B/T hybridoma cells assessed as IL-2 level
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 407.56, ALogP 1.72, HBA 5, HBD 2, PSA 97.7, QED 0.67
Compound (SMILES): N#CC1(NC(=O)[C@H](CC2CCCCC2)NC(=O)N2CCOCC2)CC1
InChIKey: CJTVJJOGOYUWJE-HNNXBMFYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant Cathepsin S (unknown origin) expressed in Escherichia coli using Z-Val-Val-Arg-AMC as substrate by fluorescence based assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 348.45, ALogP 1.54, HBA 4, HBD 2, PSA 94.46, QED 0.79
Compound (SMILES): CCCC[C@@H](C#N)n1cc([C@@](C)(NC(=O)c2ccsc2)[C@H]2CC[C@H](C)CC2)nn1
InChIKey: GEOZVEILQGZHSF-FUOQNJDISA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S-mediated antigen presentation in B/T hybridoma cells assessed as IL-2 level
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 413.59, ALogP 5.07, HBA 6, HBD 1, PSA 83.6, QED 0.65
Compound (SMILES): CCCC[C@H](C#N)n1cc([C@@](C)(NC(=O)c2ccsc2)[C@H]2CC[C@H](C)CC2)nn1
InChIKey: GEOZVEILQGZHSF-KIQACKJLSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S-mediated antigen presentation in B/T hybridoma cells assessed as IL-2 level
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 413.59, ALogP 5.07, HBA 6, HBD 1, PSA 83.6, QED 0.65
Compound (SMILES): C[C@@H](C#N)n1cc([C@@](C)(NC(=O)c2ccsc2)[C@H]2CC[C@H](C)CC2)nn1
InChIKey: XAPJBRQABYEJOX-PWDMQXDWSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S-mediated antigen presentation in B/T hybridoma cells assessed as IL-2 level
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 371.51, ALogP 3.9, HBA 6, HBD 1, PSA 83.6, QED 0.86
Compound (SMILES): C[C@H](C#N)n1cc([C@@](C)(NC(=O)c2ccsc2)[C@H]2CC[C@H](C)CC2)nn1
InChIKey: XAPJBRQABYEJOX-UMHPPVOVSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S-mediated antigen presentation in B/T hybridoma cells assessed as IL-2 level
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 371.51, ALogP 3.9, HBA 6, HBD 1, PSA 83.6, QED 0.86
Compound (SMILES): C[C@@](NC(=O)c1ccsc1)(c1cn(CC#N)nn1)[C@H]1CC[C@H](C)CC1
InChIKey: MEHDKDKCBBBTSM-YEWWUXTCSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S-mediated antigen presentation in B/T hybridoma cells assessed as IL-2 level
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 357.48, ALogP 3.33, HBA 6, HBD 1, PSA 83.6, QED 0.89
Compound (SMILES): CC(C)(C#N)n1cc([C@@](C)(NC(=O)c2ccsc2)[C@H]2CC[C@H](C)CC2)nn1
InChIKey: RZXQRPPFIRFELC-UVFQYZLESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S-mediated antigen presentation in B/T hybridoma cells assessed as IL-2 level
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 385.54, ALogP 4.07, HBA 6, HBD 1, PSA 83.6, QED 0.84
Compound (SMILES): C[C@@](NC(=O)c1ccsc1)(c1cn(C2(C#N)CC2)nn1)[C@H]1CC[C@H](C)CC1
InChIKey: FPOLMOPYGFACGK-QOKNQOGYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S-mediated antigen presentation in B/T hybridoma cells assessed as IL-2 level
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 383.52, ALogP 3.82, HBA 6, HBD 1, PSA 83.6, QED 0.85
Compound (SMILES): C[C@@](NC(=O)c1ccsc1)(c1cn(C2(C#N)CC2)nn1)C1CCCCC1
InChIKey: GGFVYKISJPITRX-SFHVURJKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S-mediated antigen presentation in B/T hybridoma cells assessed as IL-2 level
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 369.49, ALogP 3.58, HBA 6, HBD 1, PSA 83.6, QED 0.87
Compound (SMILES): N#CC1(n2cc([C@@H](NC(=O)c3ccsc3)C3CCCCC3)nn2)CC1
InChIKey: INALDMSSMJKKKP-INIZCTEOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S-mediated antigen presentation in B/T hybridoma cells assessed as IL-2 level
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 355.47, ALogP 3.4, HBA 6, HBD 1, PSA 83.6, QED 0.89
Compound (SMILES): C[C@H](C#N)n1cc([C@@](C)(NC(=O)c2ccsc2)C2CCCCC2)nn1
InChIKey: QSSXYXPPWDSHCS-ACJLOTCBSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 357.48, ALogP 3.65, HBA 6, HBD 1, PSA 83.6, QED 0.89
Compound (SMILES): C[C@H](C#N)n1cc([C@@H](NC(=O)c2ccsc2)C2CCCCC2)nn1
InChIKey: KXNVRWXNNQCIBG-WBMJQRKESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 343.46, ALogP 3.48, HBA 6, HBD 1, PSA 83.6, QED 0.9
Compound (SMILES): N#CC1(n2cc([C@@H](NC(=O)c3ccsc3)C3CCCC3)nn2)CC1
InChIKey: USNWJLWGIJOKEM-HNNXBMFYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 341.44, ALogP 3.01, HBA 6, HBD 1, PSA 83.6, QED 0.91
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccsc1)c1cn(C2(C#N)CC2)nn1
InChIKey: NUZFXTFLVQPQAA-ZDUSSCGKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 315.4, ALogP 2.48, HBA 6, HBD 1, PSA 83.6, QED 0.92
Compound (SMILES): N#CC1(n2cc([C@@H](NC(=O)c3ccsc3)C3CCC(F)(F)CC3)nn2)CC1
InChIKey: HTIKRDGQSNMPBU-HNNXBMFYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 391.45, ALogP 3.65, HBA 6, HBD 1, PSA 83.6, QED 0.84
Compound (SMILES): N#CC1(n2cc([C@H](CC3CCCCC3)NC(=O)c3ccsc3)nn2)CC1
InChIKey: NLSRYULANODVOO-INIZCTEOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 369.49, ALogP 3.79, HBA 6, HBD 1, PSA 83.6, QED 0.84
Compound (SMILES): N#CC1(n2cc([C@@H](NC(=O)c3ccsc3)c3ccccc3)nn2)CC1
InChIKey: ICRODQJNPHJFBK-INIZCTEOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 349.42, ALogP 2.87, HBA 6, HBD 1, PSA 83.6, QED 0.77
Compound (SMILES): N#CC1(n2cc([C@@H](NC(=O)c3ccsc3)c3ccc(Cl)cc3)nn2)CC1
InChIKey: FSZSTWJFWFXYRF-INIZCTEOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 383.86, ALogP 3.53, HBA 6, HBD 1, PSA 83.6, QED 0.73
Compound (SMILES): N#CC1(n2cc([C@H](CCc3ccccc3)NC(=O)c3ccsc3)nn2)CC1
InChIKey: SOGIMQZSVAFTIG-KRWDZBQOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 377.47, ALogP 3.46, HBA 6, HBD 1, PSA 83.6, QED 0.68
Compound (SMILES): N#CC1(n2cc([C@@H](NC(=O)c3ccsc3)C3CCCCO3)nn2)CC1
InChIKey: LETHELOXLCIRTK-YSSOQSIOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 357.44, ALogP 2.39, HBA 7, HBD 1, PSA 92.83, QED 0.89
Compound (SMILES): N#CC1(n2cc([C@@H](NC(=O)c3ccsc3)C3CCCOC3)nn2)CC1
InChIKey: QUKHVTGJPVTSLU-CVRLYYSRSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 357.44, ALogP 2.25, HBA 7, HBD 1, PSA 92.83, QED 0.89
Compound (SMILES): N#CC1(n2cc([C@@H](NC(=O)c3ccsc3)C3CCOCC3)nn2)CC1
InChIKey: MCQJEWWKBOKJCL-HNNXBMFYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 357.44, ALogP 2.25, HBA 7, HBD 1, PSA 92.83, QED 0.89
Compound (SMILES): N#CC1(n2cc([C@@H](NC(=O)c3ccsc3)C3CCS(=O)(=O)CC3)nn2)CC1
InChIKey: GJFKTPPNJZRSOC-HNNXBMFYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 405.51, ALogP 1.65, HBA 8, HBD 1, PSA 117.74, QED 0.81
Compound (SMILES): CS(=O)(=O)C[C@H](NC(=O)c1ccsc1)c1cn(C2(C#N)CC2)nn1
InChIKey: LSHPNJARXOUADM-LBPRGKRZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 365.44, ALogP 0.87, HBA 8, HBD 1, PSA 117.74, QED 0.81
Compound (SMILES): CS(=O)(=O)CC[C@H](NC(=O)c1ccsc1)c1cn(C2(C#N)CC2)nn1
InChIKey: TURYWVJOXCSCEP-LBPRGKRZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 379.47, ALogP 1.26, HBA 8, HBD 1, PSA 117.74, QED 0.77
Compound (SMILES): N#CC1(n2cc([C@@H](NC(=O)c3ccoc3)C3CCCCC3)nn2)CC1
InChIKey: TXBFLCHZIBFCDF-INIZCTEOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 339.4, ALogP 2.94, HBA 6, HBD 1, PSA 96.74, QED 0.9
Compound (SMILES): N#CC1(n2cc([C@@H](NC(=O)c3cnco3)C3CCCCC3)nn2)CC1
InChIKey: AQPUHBYNYPLGKU-HNNXBMFYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 340.39, ALogP 2.33, HBA 7, HBD 1, PSA 109.63, QED 0.89
Compound (SMILES): N#CC1(n2cc([C@@H](NC(=O)c3csc(-c4ccccc4)c3)C3CCCCC3)nn2)CC1
InChIKey: CIEIZEFQWRKQBS-QFIPXVFZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 431.57, ALogP 5.07, HBA 6, HBD 1, PSA 83.6, QED 0.59
Compound (SMILES): N#CC1(n2cc([C@@H](NC(=O)c3ccccc3)C3CCCCC3)nn2)CC1
InChIKey: VSQAKWROSLTOFD-SFHVURJKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 349.44, ALogP 3.34, HBA 5, HBD 1, PSA 83.6, QED 0.9
Compound (SMILES): N#CC1(n2cc([C@@H](NC(=O)c3cccnc3)C3CCCCC3)nn2)CC1
InChIKey: LALWATJRULEQFU-KRWDZBQOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 350.43, ALogP 2.74, HBA 6, HBD 1, PSA 96.49, QED 0.89
Compound (SMILES): N#Cc1ccc(C(=O)N[C@H](c2cn(C3(C#N)CC3)nn2)C2CCCCC2)cc1
InChIKey: XYBHHUZMSUXQJS-IBGZPJMESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 374.45, ALogP 3.21, HBA 6, HBD 1, PSA 107.39, QED 0.86
Compound (SMILES): N#CC1(n2cc([C@@H](NC(=O)c3ccc(NC(=O)C4CC4)cc3)C3CCCCC3)nn2)CC1
InChIKey: NEPMXTBQPHGVAE-NRFANRHFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 432.53, ALogP 3.69, HBA 6, HBD 2, PSA 112.7, QED 0.69
Compound (SMILES): CC(=O)Nc1ccc(C(=O)N[C@H](c2cn(C3(C#N)CC3)nn2)C2CCCCC2)cc1
InChIKey: CCYBXAPFPVSGDU-FQEVSTJZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 406.49, ALogP 3.3, HBA 6, HBD 2, PSA 112.7, QED 0.76
Compound (SMILES): CS(=O)(=O)Nc1ccc(C(=O)N[C@H](c2cn(C3(C#N)CC3)nn2)C2CCCCC2)cc1
InChIKey: LEJPURARQARCKD-IBGZPJMESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 442.55, ALogP 2.71, HBA 7, HBD 2, PSA 129.77, QED 0.68
Compound (SMILES): COc1cc(OC)c(S(=O)(=O)N(c2ccccc2)c2ccccc2)cc1NC(=O)CCC(=O)O
InChIKey: STMGMKFOBAHRLB-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0ACC7
Assay: Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate
Measurement: IC50 = 39.99 nM (pChEMBL 7.400000095367432)
Descriptors: MW 484.53, ALogP 4.03, HBA 6, HBD 2, PSA 122.24, QED 0.45
Compound (SMILES): COc1cc(OC)c(S(=O)(=O)N(c2ccc(C)cc2)c2ccc(C)cc2)cc1NC(=O)CCC(=O)O
InChIKey: KSPFXCDJIGBEQP-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0ACC7
Assay: Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate
Measurement: IC50 = 39.99 nM (pChEMBL 7.400000095367432)
Descriptors: MW 512.58, ALogP 4.65, HBA 6, HBD 2, PSA 122.24, QED 0.41
Compound (SMILES): COc1cc(OC)c(S(=O)(=O)N(c2ccccc2)c2ccc(N)cc2)cc1NC(=O)CCC(=O)O
InChIKey: LOWPPNMRMWEKTJ-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0ACC7
Assay: Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 499.55, ALogP 3.62, HBA 7, HBD 3, PSA 148.26, QED 0.36
Compound (SMILES): COc1cc(OC)c(S(=O)(=O)N(c2ccccc2)c2ccc3ccccc3c2)cc1NC(=O)CCC(=O)O
InChIKey: FBAFUJWXJUHEKX-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0ACC7
Assay: Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate
Measurement: IC50 = 39.99 nM (pChEMBL 7.400000095367432)
Descriptors: MW 534.59, ALogP 5.19, HBA 6, HBD 2, PSA 122.24, QED 0.29
Compound (SMILES): COc1cc(OC)c(S(=O)(=O)N2c3ccccc3Oc3ccccc32)cc1NC(=O)CCC(=O)O
InChIKey: HXWWKCKINGLXEB-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0ACC7
Assay: Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 498.51, ALogP 4.14, HBA 7, HBD 2, PSA 131.47, QED 0.47
Compound (SMILES): COc1cc(OC)c(S(=O)(=O)N2c3ccccc3Sc3ccccc32)cc1NC(=O)CCC(=O)O
InChIKey: OGWVPRSTNOOJRU-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0ACC7
Assay: Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate
Measurement: IC50 = 89.95 nM (pChEMBL 7.050000190734863)
Descriptors: MW 514.58, ALogP 4.5, HBA 7, HBD 2, PSA 122.24, QED 0.45
Compound (SMILES): COc1cc(OC)c(S(=O)(=O)N2Cc3ccccc3Oc3ccccc32)cc1NC(=O)CCC(=O)O
InChIKey: UNHBRYVOCOAIOX-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0ACC7
Assay: Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate
Measurement: IC50 = 29.99 nM (pChEMBL 7.519999980926514)
Descriptors: MW 512.54, ALogP 4.01, HBA 7, HBD 2, PSA 131.47, QED 0.46
Compound (SMILES): COc1cc(OC)c(S(=O)(=O)N2c3ccccc3Oc3ccccc32)cc1NC(=O)/C=C/C(=O)O
InChIKey: BFBNLXLYTNCBES-VAWYXSNFSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0ACC7
Assay: Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 496.5, ALogP 3.92, HBA 7, HBD 2, PSA 131.47, QED 0.47
Compound (SMILES): CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)Nc3ccc(F)cc3)C(=O)[C@@]12C
InChIKey: SNEDHTOAQVJCTJ-OBZJUVQRSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured at 1 min interval by fluorimetric method
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 437.42, ALogP 3.82, HBA 7, HBD 3, PSA 112.93, QED 0.38
Compound (SMILES): CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)Nc3ccc(F)cc3)C(=O)[C@]12C
InChIKey: SNEDHTOAQVJCTJ-PMILPSSXSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured at 1 min interval by fluorimetric method
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 437.42, ALogP 3.82, HBA 7, HBD 3, PSA 112.93, QED 0.38
Compound (SMILES): CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)Nc3ccc(Cl)cc3)C(=O)[C@@]12C
InChIKey: DZZCQHXPUMRODI-OBZJUVQRSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured at 1 min interval by fluorimetric method
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 453.88, ALogP 4.33, HBA 7, HBD 3, PSA 112.93, QED 0.36
Compound (SMILES): CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)Nc3ccc(Cl)cc3)C(=O)[C@]12C
InChIKey: DZZCQHXPUMRODI-PMILPSSXSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured at 1 min interval by fluorimetric method
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 453.88, ALogP 4.33, HBA 7, HBD 3, PSA 112.93, QED 0.36
Compound (SMILES): CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)Nc3ccc(Br)cc3)C(=O)[C@@]12C
InChIKey: FNDRJMOUZPAFRV-OBZJUVQRSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured at 1 min interval by fluorimetric method
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 498.33, ALogP 4.44, HBA 7, HBD 3, PSA 112.93, QED 0.33
Compound (SMILES): CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)Nc3ccc(Br)cc3)C(=O)[C@]12C
InChIKey: FNDRJMOUZPAFRV-PMILPSSXSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured at 1 min interval by fluorimetric method
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 498.33, ALogP 4.44, HBA 7, HBD 3, PSA 112.93, QED 0.33
Compound (SMILES): C#Cc1cc(CN2CCN(c3ccccc3OC)CC2)c2cccccc1-2
InChIKey: HNCOLMVXXZHGHT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P50129
Assay: Displacement of [3H]ketanserin from 5-HT2 receptor in porcine cerebral cortex homogenate after 60 mins by scintillation counting analysis
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 356.47, ALogP 4.1, HBA 3, HBD 0, PSA 15.71, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(C#Cc3ccccc3)c3cccccc2-3)CC1
InChIKey: KMVWYPYWHLOVLW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P50129
Assay: Displacement of [3H]ketanserin from 5-HT2 receptor in porcine cerebral cortex homogenate after 60 mins by scintillation counting analysis
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 432.57, ALogP 5.52, HBA 3, HBD 0, PSA 15.71, QED 0.39
Compound (SMILES): CCCC#Cc1cc(CN2CCN(c3ccccc3OC)CC2)c2cccccc1-2
InChIKey: RSTJJQONPRJAIE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P50129
Assay: Displacement of [3H]ketanserin from 5-HT2 receptor in porcine cerebral cortex homogenate after 60 mins by scintillation counting analysis
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 398.55, ALogP 5.27, HBA 3, HBD 0, PSA 15.71, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(CO)c3cccccc2-3)CC1
InChIKey: NUTCIQIPIDPFOT-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]UR-PI294 from human histamine H4 receptor expressed in insect Sf9 cell membrane preparation after 60 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 362.47, ALogP 3.61, HBA 4, HBD 1, PSA 35.94, QED 0.75
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(C#N)c3cccccc2-3)CC1
InChIKey: LQGNDHYNCHVOGU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P50129
Assay: Displacement of [3H]ketanserin from 5-HT2 receptor in porcine cerebral cortex homogenate after 60 mins by scintillation counting analysis
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 357.46, ALogP 3.99, HBA 4, HBD 0, PSA 39.5, QED 0.71
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(CN(C)C)c3cccccc2-3)CC1
InChIKey: HRHSURDPAJFNRA-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]UR-PI294 from human histamine H4 receptor expressed in insect Sf9 cell membrane preparation after 60 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 389.54, ALogP 4.18, HBA 4, HBD 0, PSA 18.95, QED 0.63
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(CN3CCCCC3)c3cccccc2-3)CC1
InChIKey: IOFOPIMDJBEBFZ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]UR-PI294 from human histamine H4 receptor expressed in insect Sf9 cell membrane preparation after 60 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 429.61, ALogP 5.11, HBA 4, HBD 0, PSA 18.95, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(CN3CCOCC3)c3cccccc2-3)CC1
InChIKey: RMDQSWIVOHIFNT-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]UR-PI294 from human histamine H4 receptor expressed in insect Sf9 cell membrane preparation after 60 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 431.58, ALogP 3.95, HBA 5, HBD 0, PSA 28.18, QED 0.59
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(CN3CCN(C)CC3)c3cccccc2-3)CC1
InChIKey: PLYQWXWXIUOYQJ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]UR-PI294 from human histamine H4 receptor expressed in insect Sf9 cell membrane preparation after 60 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 444.62, ALogP 3.87, HBA 5, HBD 0, PSA 22.19, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(CN3CCN(c4ccccc4OC)CC3)c3cccccc2-3)CC1
InChIKey: HVGNYVOUQOKFLU-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]UR-PI294 from human histamine H4 receptor expressed in insect Sf9 cell membrane preparation after 60 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 536.72, ALogP 5.45, HBA 6, HBD 0, PSA 31.42, QED 0.3
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(CN3CCN(c4ccc(Cl)cc4)CC3)c3cccccc2-3)CC1
InChIKey: VDCBDIRJDJYCIZ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]UR-PI294 from human histamine H4 receptor expressed in insect Sf9 cell membrane preparation after 60 mins by scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 541.14, ALogP 6.1, HBA 5, HBD 0, PSA 22.19, QED 0.28
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc3cccccc2-3)CC1
InChIKey: MNVDCQLMHFFYCU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P50129
Assay: Displacement of [3H]ketanserin from 5-HT2 receptor in porcine cerebral cortex homogenate after 60 mins by scintillation counting analysis
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 332.45, ALogP 4.12, HBA 3, HBD 0, PSA 15.71, QED 0.71
Compound (SMILES): O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)N3CCC3)ccc12
InChIKey: NZFSPDVTABQASR-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5]-[3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3hrs
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 609.53, ALogP 2.86, HBA 7, HBD 3, PSA 132.04, QED 0.34
Compound (SMILES): CC1(O)CN(S(=O)(=O)c2ccc3c(C(=O)NC[C@@H](O)CN4CCC(Oc5ccc(Cl)c(Cl)c5)CC4)c[nH]c(=O)c3c2)C1
InChIKey: QQODNMGQNZBOAF-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5]-[3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3hrs
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 639.56, ALogP 2.22, HBA 8, HBD 4, PSA 152.27, QED 0.28
Compound (SMILES): O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2c(F)cccc12
InChIKey: SUYKBMCECCINPJ-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5]-[3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3hrs
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 508.38, ALogP 3.61, HBA 5, HBD 3, PSA 94.66, QED 0.45
Compound (SMILES): Cc1cc(Cl)ccc1OC1CCN(C[C@H](O)CNC(=O)c2c[nH]c(=O)c3c(F)cccc23)CC1
InChIKey: GWVFJNPANMKQSY-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5]-[3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3hrs
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 487.96, ALogP 3.26, HBA 5, HBD 3, PSA 94.66, QED 0.48
Compound (SMILES): O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]nc1C(F)(F)F
InChIKey: IGYNNXYCDMNULT-LLVKDONJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK cells by ion flux assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 481.3, ALogP 3.37, HBA 5, HBD 3, PSA 90.48, QED 0.56
Compound (SMILES): Cc1cc(Cl)ccc1OC1CCN(C[C@H](O)CNC(=O)c2c[nH]nc2C(F)(F)F)CC1
InChIKey: LSHDMKHXFDYKLP-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK cells by ion flux assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 460.88, ALogP 3.02, HBA 5, HBD 3, PSA 90.48, QED 0.59
Compound (SMILES): Cc1c(Cl)ccc(OC2CCN(C[C@H](O)CNC(=O)c3c[nH]nc3C(F)(F)F)CC2)c1Cl
InChIKey: IBTMKWBYOYIWBF-GFCCVEGCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5]-[3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3hrs
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 495.33, ALogP 3.68, HBA 5, HBD 3, PSA 90.48, QED 0.55
Compound (SMILES): O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]nc1C1CC1
InChIKey: NDXPOARUSJMOJN-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5]-[3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3hrs
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 453.37, ALogP 3.23, HBA 5, HBD 3, PSA 90.48, QED 0.57
Compound (SMILES): O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)cc1C(F)(F)F
InChIKey: SKXJKSJHHFLVAP-GFCCVEGCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK cells by ion flux assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 508.32, ALogP 3.33, HBA 5, HBD 3, PSA 94.66, QED 0.53
Compound (SMILES): Cc1cc(Cl)ccc1OC1CCN(C[C@H](O)CNC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1
InChIKey: ODKRBJGIPOQDPJ-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK cells by ion flux assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 487.91, ALogP 2.99, HBA 5, HBD 3, PSA 94.66, QED 0.56
Compound (SMILES): Cc1c(Cl)ccc(OC2CCN(C[C@H](O)CNC(=O)c3c[nH]c(=O)cc3C(F)(F)F)CC2)c1Cl
InChIKey: DLONTNINHYMHFB-CYBMUJFWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5]-[3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3hrs
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 522.35, ALogP 3.64, HBA 5, HBD 3, PSA 94.66, QED 0.52
Compound (SMILES): Cn1cc(C(=O)NC[C@@H](O)CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)c(C(F)(F)F)cc1=O
InChIKey: FLTAIVXWWOKLBO-CYBMUJFWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3,7-Bis[2-(4-nitro[3,5]-[3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3hrs
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 522.35, ALogP 3.35, HBA 6, HBD 2, PSA 83.8, QED 0.58
Compound (SMILES): O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccccc12
InChIKey: YSQQOGOBORIIMG-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK cells by ion flux assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 490.39, ALogP 3.47, HBA 5, HBD 3, PSA 94.66, QED 0.47
Compound (SMILES): NC(=O)c1c(OC2CCN(C[C@H](O)CNC(=O)c3c[nH]c(=O)c4ccccc34)CC2)ccc(Cl)c1Cl
InChIKey: MHAQTEBGBYFXKL-CQSZACIVSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-pyrilamine from human recombinant H1 histamine receptor expressed in CHOK1 cells after 1 hr
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 533.41, ALogP 2.57, HBA 6, HBD 4, PSA 137.75, QED 0.35
Compound (SMILES): N#Cc1ccc(OC2CCN(C[C@H](O)CNC(=O)c3c[nH]c(=O)c4ccccc34)CC2)cc1
InChIKey: KLPJSXVRXSMWBK-GOSISDBHSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-pyrilamine from human recombinant H1 histamine receptor expressed in CHOK1 cells after 1 hr
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 446.51, ALogP 2.03, HBA 6, HBD 3, PSA 118.45, QED 0.51
Compound (SMILES): N#Cc1ccc(OC2CCN(C[C@H](O)CNC(=O)c3c[nH]c(=O)c4ccccc34)CC2)cc1Cl
InChIKey: PREVLKLSVWYCAY-QGZVFWFLSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-pyrilamine from human recombinant H1 histamine receptor expressed in CHOK1 cells after 1 hr
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 480.95, ALogP 2.69, HBA 6, HBD 3, PSA 118.45, QED 0.48
Compound (SMILES): CS(=O)(=O)c1ccc2c(C(=O)NC[C@@H](O)CN3CCC(Oc4ccc(C#N)c(Cl)c4)CC3)c[nH]c(=O)c2c1
InChIKey: MBMAQWYADJFPMU-QGZVFWFLSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-pyrilamine from human recombinant H1 histamine receptor expressed in CHOK1 cells after 1 hr
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 559.04, ALogP 2.09, HBA 8, HBD 3, PSA 152.59, QED 0.38