lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccc([N+](=O)[O-])cc2)nc1
InChIKey: ARSWLECEUGEWQH-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: In Vitro Inhibition Assay: An in vitro assay showed inhibition of CXCR2-mediated intracellular calcium release. Briefly, human neutrophils were suspended in HBSS- (without Ca2+ and Mg2+) containing 10 mM HEPES and FLIPR Calcium 3 dye (3.1x107 cells in total volume 1.7 mL). Cells were aliquoted (200 uL of the cell suspension per tube, 8 tubes total) and 2 uL of the designated compound (with appropriate dilutions) were added to each of 6 tubes. As controls, 2 uL of DMSO (1% final concentration) were added to 2 other tubes. Cells were incubated for 30 min at 37 C. After dye loading, tubes were centrifuged at 6,000 rpm for 1 min, supernatant was removed and the cell pellet was re-suspended in 200 uL of HBSS+ (with Ca2+ and Mg2+) containing 10 mM HEPES. The test compound or DMSO (control) was added again at the same concentrations that were used during cell loading. The cell suspension was aliquoted into a 96-well Reading Plate (Corning) in a volume of 90 uL (105 cells/well).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.4, ALogP 4.67, HBA 5, HBD 1, PSA 85.13, QED 0.38
Compound (SMILES): Cc1nc(-c2ccc(CSc3ccc(C(=O)Nc4ccc(F)cc4)cn3)cc2)no1
InChIKey: TUIPCNKMBFQDHM-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human PMNs assessed as inhibition of CXCL1-induced intracellular Ca2+ release by fluorescence based calcium flux assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 420.47, ALogP 5.12, HBA 6, HBD 1, PSA 80.91, QED 0.44
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NO)C[C@H](NC(=N)N)[C@H]1NC(C)=O
InChIKey: WLGAALHFJPFRFP-YNEHKIRRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/duck/china/1206/2012(H5N1) Neuraminidase
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 341.41, ALogP -0.25, HBA 5, HBD 6, PSA 149.56, QED 0.16
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NO)C[C@H](N)[C@H]1NC(C)=O
InChIKey: KJHUVPWNXPXUMQ-YNEHKIRRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: A5Z252
Assay: Inhibition of Influenza A virus A/chicken/china/1220/2012(H5N1) Neuraminidase N1
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 299.37, ALogP 0.23, HBA 5, HBD 4, PSA 113.68, QED 0.41
Compound (SMILES): CN(C)CC#Cc1ccc(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)c(F)c1
InChIKey: SOYCFODXNRVBTI-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of BCL-XL (unknown origin) incubated for 1 hr by TR-FRET assay
Measurement: Ki < 0.01 nM (pChEMBL 11)
Descriptors: MW 669.8, ALogP 6.33, HBA 9, HBD 2, PSA 107.89, QED 0.13
Compound (SMILES): CN(C)CC#Cc1ccc(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cc1F
InChIKey: CMJXJCGTPSKCLA-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of BCL-XL (unknown origin) incubated for 1 hr by TR-FRET assay
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 669.8, ALogP 6.33, HBA 9, HBD 2, PSA 107.89, QED 0.13
Compound (SMILES): CN(C)CC#Cc1cc(F)c(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cc1F
InChIKey: VSBDSKDORLCGKF-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of BCL-XL (unknown origin) incubated for 1 hr by TR-FRET assay
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 687.79, ALogP 6.47, HBA 9, HBD 2, PSA 107.89, QED 0.13
Compound (SMILES): O=S(=O)(NC[C@H]1CC[C@H](CNc2nc(NC3CC3)cc(-c3ccccn3)n2)CC1)c1cccc(F)c1
InChIKey: ZQADOUAKKPQHRM-WGSAOQKQSA-N
Target: Protein Gpr39 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6QR73
Assay: Agonist activity at rat GPR39 by IP1 assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 510.64, ALogP 4.45, HBA 7, HBD 3, PSA 108.9, QED 0.37
Compound (SMILES): O=S(=O)(NC[C@H]1CC[C@H](CNc2cc(-c3ccccn3)nc(NC3CC3)n2)CC1)c1cccc(F)c1
InChIKey: KPJUBLKWFCKCGT-WGSAOQKQSA-N
Target: Protein Gpr39 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6QR73
Assay: Agonist activity at rat GPR39 by IP1 assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 510.64, ALogP 4.45, HBA 7, HBD 3, PSA 108.9, QED 0.37
Compound (SMILES): CNc1nc(NCc2ccc(NS(C)(=O)=O)cc2Cl)cc(-c2ccccn2)n1
InChIKey: DRSZMILOMUPIBJ-UHFFFAOYSA-N
Target: Protein Gpr39 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6QR73
Assay: Agonist activity at rat GPR39 by IP1 assay
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 418.91, ALogP 3.22, HBA 7, HBD 3, PSA 108.9, QED 0.54
Compound (SMILES): CNc1nc(NCC2CC2)cc(-c2ccccn2)n1
InChIKey: XYYAWWCGBSMEAW-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 expressed in HEK293 cells by IP1 assay
Measurement: EC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 255.32, ALogP 2.4, HBA 5, HBD 2, PSA 62.73, QED 0.86
Compound (SMILES): CC(C)(C)CNc1nc(NCC2CC2)cc(-c2ccccn2)n1
InChIKey: SRPSFDVABNXXLS-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 expressed in HEK293 cells by IP1 assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 311.43, ALogP 3.82, HBA 5, HBD 2, PSA 62.73, QED 0.85
Compound (SMILES): COCCNc1nc(NCC2CC2)cc(-c2ccccn2)n1
InChIKey: MEUJEFXAFFFCIX-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 expressed in HEK293 cells by IP1 assay
Measurement: EC50 = 2204 nM (pChEMBL 5.659999847412109)
Descriptors: MW 299.38, ALogP 2.42, HBA 6, HBD 2, PSA 71.96, QED 0.73
Compound (SMILES): FC(F)(F)Oc1ccc(CNc2nc(NCC3CC3)cc(-c3ccccn3)n2)cc1
InChIKey: INMKYWPKBFAKSH-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 expressed in HEK293 cells by IP1 assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 415.42, ALogP 4.87, HBA 6, HBD 2, PSA 71.96, QED 0.55
Compound (SMILES): c1ccc(-c2cc(NCC3CC3)ncn2)nc1
InChIKey: JYQJSCQGOKLUNN-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 expressed in HEK293 cells by IP1 assay
Measurement: EC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 226.28, ALogP 2.36, HBA 4, HBD 1, PSA 50.7, QED 0.87
Compound (SMILES): CN(C)c1nc(NCC2CC2)cc(-c2ccccn2)n1
InChIKey: QTJORYMKMUGJAQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 expressed in HEK293 cells by IP1 assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 269.35, ALogP 2.43, HBA 5, HBD 1, PSA 53.94, QED 0.9
Compound (SMILES): CNc1nc(NCC(C)(C)C)cc(-c2ccccn2)n1
InChIKey: JCDBDQZHKLBHIY-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 expressed in HEK293 cells by IP1 assay
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 271.37, ALogP 3.04, HBA 5, HBD 2, PSA 62.73, QED 0.89
Compound (SMILES): CNc1nc(NCC2CCCCC2)cc(-c2ccccn2)n1
InChIKey: NAQDXUQXNUZSIY-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Mus musculus
UniProt: Q5U431
Assay: Agonist activity at mouse GPR39 expressed in HEK293 cells by IP1 assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 297.41, ALogP 3.57, HBA 5, HBD 2, PSA 62.73, QED 0.88
Compound (SMILES): CNc1nc(NCc2ccc(Cl)cc2)cc(-c2ccccn2)n1
InChIKey: MBSODQQDZFLCRN-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Mus musculus
UniProt: Q5U431
Assay: Agonist activity at mouse GPR39 expressed in HEK293 cells by IP1 assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 325.8, ALogP 3.85, HBA 5, HBD 2, PSA 62.73, QED 0.75
Compound (SMILES): CNc1nc(NCc2ccncc2)cc(-c2ccccn2)n1
InChIKey: PZFFKFAUQFEDHR-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Mus musculus
UniProt: Q5U431
Assay: Agonist activity at mouse GPR39 expressed in HEK293 cells by IP1 assay
Measurement: EC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 292.35, ALogP 2.59, HBA 6, HBD 2, PSA 75.62, QED 0.75
Compound (SMILES): CNc1nc(NCc2ccc(N(C)C(C)=O)cc2)cc(-c2ccccn2)n1
InChIKey: LVSFZOJQHNHAQO-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Mus musculus
UniProt: Q5U431
Assay: Agonist activity at mouse GPR39 expressed in HEK293 cells by IP1 assay
Measurement: EC50 = 2612 nM (pChEMBL 5.579999923706055)
Descriptors: MW 362.44, ALogP 3.18, HBA 6, HBD 2, PSA 83.04, QED 0.7
Compound (SMILES): CNc1nc(NCc2ccc(Cl)cc2Cl)cc(-c2ccccn2)n1
InChIKey: HOVRMCPKCWLHJS-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Mus musculus
UniProt: Q5U431
Assay: Agonist activity at mouse GPR39 expressed in HEK293 cells by IP1 assay
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 360.25, ALogP 4.5, HBA 5, HBD 2, PSA 62.73, QED 0.7
Compound (SMILES): FC(F)(F)CNc1nc(NCc2ccc(Cl)cc2)cc(-c2ccccn2)n1
InChIKey: XBRWTUAIJNEHNK-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Mus musculus
UniProt: Q5U431
Assay: Agonist activity at mouse GPR39 expressed in HEK293 cells by IP1 assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 393.8, ALogP 4.78, HBA 5, HBD 2, PSA 62.73, QED 0.63
Compound (SMILES): Cc1nc(NCc2ccc(Cl)cc2)cc(-c2ccccn2)n1
InChIKey: GRILMLILBQPHHQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Mus musculus
UniProt: Q5U431
Assay: Agonist activity at mouse GPR39 expressed in HEK293 cells by IP1 assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 310.79, ALogP 4.11, HBA 4, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): CNc1nc(NC2(c3ccc(Cl)cc3)CCC2)cc(-c2ccccn2)n1
InChIKey: PLBKMJDLCJIFHY-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Mus musculus
UniProt: Q5U431
Assay: Agonist activity at mouse GPR39 expressed in HEK293 cells by IP1 assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 365.87, ALogP 4.73, HBA 5, HBD 2, PSA 62.73, QED 0.68
Compound (SMILES): CNc1nc(NCc2ccc(OC(F)(F)F)cc2)cc(-c2ccccn2)n1
InChIKey: HBGKDBCDSIVHMS-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Mus musculus
UniProt: Q5U431
Assay: Agonist activity at mouse GPR39 expressed in HEK293 cells by IP1 assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 375.35, ALogP 4.09, HBA 6, HBD 2, PSA 71.96, QED 0.68
Compound (SMILES): CNc1nc(NCc2ccc(S(C)(=O)=O)cc2)cc(-c2ccccn2)n1
InChIKey: CGYLEMNSAPBBNF-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Mus musculus
UniProt: Q5U431
Assay: Agonist activity at mouse GPR39 expressed in HEK293 cells by IP1 assay
Measurement: EC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 369.45, ALogP 2.6, HBA 7, HBD 2, PSA 96.87, QED 0.69
Compound (SMILES): CNc1nc(NCc2ccc(NS(C)(=O)=O)cc2)cc(-c2ccccn2)n1
InChIKey: YPAGKZRGNWDPCR-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Mus musculus
UniProt: Q5U431
Assay: Agonist activity at mouse GPR39 expressed in HEK293 cells by IP1 assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 384.47, ALogP 2.56, HBA 7, HBD 3, PSA 108.9, QED 0.57
Compound (SMILES): CNc1nc(NCc2ccc(NC(C)=O)cc2)cc(-c2ccccn2)n1
InChIKey: GORJAELYTTWWQJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Mus musculus
UniProt: Q5U431
Assay: Agonist activity at mouse GPR39 expressed in HEK293 cells by IP1 assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 348.41, ALogP 3.15, HBA 6, HBD 3, PSA 91.83, QED 0.63
Compound (SMILES): CNC(=O)c1ccc(CNc2cc(-c3ccccn3)nc(NC)n2)cc1
InChIKey: PQLZKIZGFLHPNB-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Mus musculus
UniProt: Q5U431
Assay: Agonist activity at mouse GPR39 expressed in HEK293 cells by IP1 assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 348.41, ALogP 2.55, HBA 6, HBD 3, PSA 91.83, QED 0.63
Compound (SMILES): CNc1nc(NCc2ccc(NC(C)=O)cc2F)cc(-c2ccccn2)n1
InChIKey: HHYRNIOVCYHYQO-UHFFFAOYSA-N
Target: Protein Gpr39 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6QR73
Assay: Agonist activity at rat GPR39 expressed in HEK293 cells by IP1 assay
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 366.4, ALogP 3.29, HBA 6, HBD 3, PSA 91.83, QED 0.62
Compound (SMILES): Cc1ccc(-c2csc3nnc(SCC(=O)Nc4ccc5c(c4)OCO5)n23)cc1
InChIKey: XYXNYQAJSYUYNZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 assessed as reduction in convertion of N-formylkynurenine to kynurenine incubated for 30 mins
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 424.51, ALogP 4.23, HBA 8, HBD 1, PSA 77.75, QED 0.48
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N(Cc2cccs2)C(=N)N)[C@H]1NC(C)=O
InChIKey: HHNXLHVCUBWCJT-RCCFBDPRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/duck/china/1206/2012(H5N1) Neuraminidase
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 422.55, ALogP 2.31, HBA 5, HBD 4, PSA 128.74, QED 0.36
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N(Cc2ccccc2)C(=N)N)[C@H]1NC(C)=O
InChIKey: JMLAIPASNFVHQB-XUVXKRRUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/duck/china/1206/2012(H5N1) Neuraminidase
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 416.52, ALogP 2.24, HBA 4, HBD 4, PSA 128.74, QED 0.36
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N(Cc2ccc(C(C)C)cc2)C(=N)N)[C@H]1NC(C)=O
InChIKey: MBTZSHZRKWQPLT-YTFSRNRJSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/duck/china/1206/2012(H5N1) Neuraminidase
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 458.6, ALogP 3.37, HBA 4, HBD 4, PSA 128.74, QED 0.31
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N(Cc2ccccc2OC)C(=N)N)[C@H]1NC(C)=O
InChIKey: RKUIKBULKBAEKC-CEWLAPEOSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/duck/china/1206/2012(H5N1) Neuraminidase
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 446.55, ALogP 2.25, HBA 5, HBD 4, PSA 137.97, QED 0.32
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N(Cc2ccc(-c3ccccc3)cc2)C(=N)N)[C@H]1NC(C)=O
InChIKey: DVLZWLMDRYHSJY-JIMJEQGWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/duck/china/1206/2012(H5N1) Neuraminidase
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 492.62, ALogP 3.91, HBA 4, HBD 4, PSA 128.74, QED 0.29
Compound (SMILES): CCCN(C(=N)N)[C@H]1CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O
InChIKey: FOBYPVUTMKWMOS-ARFHVFGLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/duck/china/1206/2012(H5N1) Neuraminidase
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 368.48, ALogP 1.45, HBA 4, HBD 4, PSA 128.74, QED 0.36
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N(CC(C)C)C(=N)N)[C@H]1NC(C)=O
InChIKey: MYLCSLDTDYWTAM-GVDBMIGSSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/duck/china/1206/2012(H5N1) Neuraminidase
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 382.51, ALogP 1.7, HBA 4, HBD 4, PSA 128.74, QED 0.35
Compound (SMILES): CCCCCN(C(=N)N)[C@H]1CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O
InChIKey: DCOVCPHGKHWFHJ-RCCFBDPRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/duck/china/1206/2012(H5N1) Neuraminidase
Measurement: IC50 = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 396.53, ALogP 2.23, HBA 4, HBD 4, PSA 128.74, QED 0.24
Compound (SMILES): CCCCN(C(=N)N)[C@H]1CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O
InChIKey: AIKMGHKNMALYIK-GVDBMIGSSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/duck/china/1206/2012(H5N1) Neuraminidase
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 382.51, ALogP 1.84, HBA 4, HBD 4, PSA 128.74, QED 0.34
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N(CCC(C)C)C(=N)N)[C@H]1NC(C)=O
InChIKey: FGNFWEVSPBDMTE-RCCFBDPRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/duck/china/1206/2012(H5N1) Neuraminidase
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 396.53, ALogP 2.09, HBA 4, HBD 4, PSA 128.74, QED 0.33
Compound (SMILES): CCC(CC)CN(C(=N)N)[C@H]1CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O
InChIKey: YZOJCRLYJDNFSE-IPMKNSEASA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/duck/china/1206/2012(H5N1) Neuraminidase
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 410.56, ALogP 2.48, HBA 4, HBD 4, PSA 128.74, QED 0.31
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N(CCCc2ccccc2)C(=N)N)[C@H]1NC(C)=O
InChIKey: OTCRDVYALLIGLU-BHDDXSALSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/duck/china/1206/2012(H5N1) Neuraminidase
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 444.58, ALogP 2.68, HBA 4, HBD 4, PSA 128.74, QED 0.31
Compound (SMILES): CCC(CC)CN[C@H]1CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O
InChIKey: UVEYGLMSNYNFPA-IPMKNSEASA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/duck/china/1206/2012(H5N1) Neuraminidase
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 368.52, ALogP 2.87, HBA 4, HBD 3, PSA 87.66, QED 0.52
Compound (SMILES): CCCCN[C@H]1CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O
InChIKey: DWAAMBNIPRFPIV-GVDBMIGSSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/duck/china/1206/2012(H5N1) Neuraminidase
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 340.46, ALogP 2.24, HBA 4, HBD 3, PSA 87.66, QED 0.53
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCC(C)C)[C@H]1NC(C)=O
InChIKey: ALAHZPBFSZUJCD-GVDBMIGSSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/duck/china/1206/2012(H5N1) Neuraminidase
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 340.46, ALogP 2.09, HBA 4, HBD 3, PSA 87.66, QED 0.6
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2cccs2)[C@H]1NC(C)=O
InChIKey: BPGZCCJLABIAJA-RCCFBDPRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/duck/china/1206/2012(H5N1) Neuraminidase
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 380.51, ALogP 2.7, HBA 5, HBD 3, PSA 87.66, QED 0.61
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccccc2)[C@H]1NC(C)=O
InChIKey: QRMRMLPSHCIGNI-XUVXKRRUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/duck/china/1206/2012(H5N1) Neuraminidase
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 374.48, ALogP 2.64, HBA 4, HBD 3, PSA 87.66, QED 0.62
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccccc2OC)[C@H]1NC(C)=O
InChIKey: QOLCCLLGNLIAMB-CEWLAPEOSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/duck/china/1206/2012(H5N1) Neuraminidase
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 404.51, ALogP 2.65, HBA 5, HBD 3, PSA 96.89, QED 0.55
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccccc2O)[C@H]1NC(C)=O
InChIKey: FDCLDMFEMJHDFZ-DFQSSKMNSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/duck/china/1206/2012(H5N1) Neuraminidase
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 390.48, ALogP 2.34, HBA 5, HBD 4, PSA 107.89, QED 0.52
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccccc2Cl)[C@H]1NC(C)=O
InChIKey: AOAWHQUBHDEJHU-XUVXKRRUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/duck/china/1206/2012(H5N1) Neuraminidase
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 408.93, ALogP 3.29, HBA 4, HBD 3, PSA 87.66, QED 0.58
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccccc2Br)[C@H]1NC(C)=O
InChIKey: DVNHMULOEBCOQF-XUVXKRRUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/duck/china/1206/2012(H5N1) Neuraminidase
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 453.38, ALogP 3.4, HBA 4, HBD 3, PSA 87.66, QED 0.53
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccccc2F)[C@H]1NC(C)=O
InChIKey: GQXORHHJNMOULU-XUVXKRRUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/duck/china/1206/2012(H5N1) Neuraminidase
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 392.47, ALogP 2.78, HBA 4, HBD 3, PSA 87.66, QED 0.6
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC/C=C/c2ccccc2)[C@H]1NC(C)=O
InChIKey: OZNFTOQCIJNMRA-MRUDLTSASA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/duck/china/1206/2012(H5N1) Neuraminidase
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 400.52, ALogP 3.15, HBA 4, HBD 3, PSA 87.66, QED 0.56
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccccc3)cc2)[C@H]1NC(C)=O
InChIKey: BXGDHYRLQOHUCE-JIMJEQGWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Influenza A virus A/California/04/2009 (H1N1) Neuraminidase H274Y mutant using MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based microplate reader method
Measurement: IC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 450.58, ALogP 4.31, HBA 4, HBD 3, PSA 87.66, QED 0.5
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCCCc2ccccc2)[C@H]1NC(C)=O
InChIKey: XSHYAKVACIHYRB-BHDDXSALSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/duck/china/1206/2012(H5N1) Neuraminidase
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 402.54, ALogP 3.07, HBA 4, HBD 3, PSA 87.66, QED 0.5
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCCCN)[C@H]1NC(C)=O
InChIKey: RQNKQPQSJRCKJX-ARFHVFGLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/duck/china/1206/2012(H5N1) Neuraminidase
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 341.45, ALogP 0.79, HBA 5, HBD 4, PSA 113.68, QED 0.44
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccccc2OCc2ccco2)[C@H]1NC(C)=O
InChIKey: AQEDHLQMBLGFJJ-ICDZXHCJSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/duck/china/1206/2012(H5N1) Neuraminidase
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 470.57, ALogP 3.81, HBA 6, HBD 3, PSA 110.03, QED 0.43
Compound (SMILES): C=CCOc1ccccc1CN[C@H]1CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O
InChIKey: SQZRQUZEBBCTFU-MDNUFGMLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/duck/china/1206/2012(H5N1) Neuraminidase
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 430.55, ALogP 3.2, HBA 5, HBD 3, PSA 96.89, QED 0.44
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccccc3)cc2Cl)[C@H]1NC(C)=O
InChIKey: LLHTUGRWLRRIHA-JIMJEQGWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/duck/china/1206/2012(H5N1) Neuraminidase
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 485.02, ALogP 4.96, HBA 4, HBD 3, PSA 87.66, QED 0.44
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccccc3)cc2-c2ccccc2)[C@H]1NC(C)=O
InChIKey: PPTKCIFSRDCDKI-DCMFLLSESA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/USSR/90/1977 H1N1)
UniProt: P03469
Assay: Inhibition of Influenza A virus A/duck/china/1206/2012(H5N1) Neuraminidase
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 526.68, ALogP 5.97, HBA 4, HBD 3, PSA 87.66, QED 0.29
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3cccs3)cc2)[C@H]1NC(C)=O
InChIKey: YDCPBCKJEDRRRN-WMTXJRDZSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Babol/36/2005(H3N2)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 to 60 mins by chemiluminescence assay
Measurement: IC50 = 353.5 nM (pChEMBL 6.449999809265137)
Descriptors: MW 456.61, ALogP 4.37, HBA 5, HBD 3, PSA 87.66, QED 0.49
Compound (SMILES): N#Cc1c(-c2ccc(Br)cc2)cn(-c2ccc(S(N)(=O)=O)cc2)c1NC(=S)Nc1ccccc1
InChIKey: JOBIQSOOVLBJSY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 552.48, ALogP 5.23, HBA 5, HBD 3, PSA 112.94, QED 0.29
Compound (SMILES): COc1ccc(NC(=S)Nc2c(C#N)c(-c3ccc(Br)cc3)cn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: SARWKQZHFVAKFF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 582.51, ALogP 5.24, HBA 6, HBD 3, PSA 122.17, QED 0.27
Compound (SMILES): N#Cc1c(-c2ccc(Br)cc2)cn(-c2ccc(S(N)(=O)=O)cc2)c1NC(=S)Nc1ccc(Cl)cc1
InChIKey: OHUDRQHAHCSICD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 586.92, ALogP 5.89, HBA 5, HBD 3, PSA 112.94, QED 0.25
Compound (SMILES): N#Cc1c(-c2ccc(Br)cc2)cn(-c2ccc(S(N)(=O)=O)cc2)c1NC(=S)Nc1ccc([N+](=O)[O-])cc1
InChIKey: QUURTIORVKVBCW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 597.48, ALogP 5.14, HBA 7, HBD 3, PSA 156.08, QED 0.16
Compound (SMILES): N#Cc1c(-c2ccc(Br)cc2)cn(-c2ccc(S(N)(=O)=O)cc2)c1NC(=S)Nc1ccc(Br)cc1
InChIKey: SWOWSOIJYNFICX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 631.38, ALogP 6, HBA 5, HBD 3, PSA 112.94, QED 0.23
Compound (SMILES): N#Cc1c(-c2ccc(Br)cc2)cn(-c2ccc(S(N)(=O)=O)cc2)c1NC(=S)Nc1ccc(I)cc1
InChIKey: ZSXKEGXRVOAVCT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 887 nM (pChEMBL 6.050000190734863)
Descriptors: MW 678.38, ALogP 5.84, HBA 5, HBD 3, PSA 112.94, QED 0.18
Compound (SMILES): N#Cc1c(-c2ccc(Br)cc2)cn(-c2ccc(S(N)(=O)=O)cc2)c1NC(=S)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: OEKODEVBUOYONB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 631.56, ALogP 3.88, HBA 7, HBD 4, PSA 173.1, QED 0.23
Compound (SMILES): Cc1ccc(-n2c(=S)[nH]c3c(c(-c4ccc(Br)cc4)cn3-c3ccc(S(N)(=O)=O)cc3)c2=N)cc1
InChIKey: DBCGXMHNSUKOFD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 812 nM (pChEMBL 6.090000152587891)
Descriptors: MW 566.51, ALogP 5.34, HBA 6, HBD 3, PSA 109.66, QED 0.26
Compound (SMILES): N#Cc1c(-c2ccc(Br)cc2)cn(-c2ccc(S(N)(=O)=O)cc2)c1NS(=O)(=O)c1ccccc1
InChIKey: IKPZVQZEDOLCAN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 557.45, ALogP 4.23, HBA 6, HBD 2, PSA 135.05, QED 0.37
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2c(C#N)c(-c3ccc(Br)cc3)cn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: MUQCGUQGTXYBKH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 704 nM (pChEMBL 6.150000095367432)
Descriptors: MW 571.48, ALogP 4.54, HBA 6, HBD 2, PSA 135.05, QED 0.35
Compound (SMILES): Nc1nc(=O)[nH]c2c1c(-c1ccc(Br)cc1)cn2-c1ccc(S(N)(=O)=O)cc1
InChIKey: HHUNJXUYIOPKCN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 60.7 nM (pChEMBL 7.21999979019165)
Descriptors: MW 460.31, ALogP 2.37, HBA 6, HBD 3, PSA 136.86, QED 0.43
Compound (SMILES): Nc1nc(=S)[nH]c2c1c(-c1ccc(Br)cc1)cn2-c1ccc(S(N)(=O)=O)cc1
InChIKey: TVMSHOVHQZAERD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 476.38, ALogP 3.74, HBA 6, HBD 3, PSA 119.79, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3ccc(Br)cc3)c3c(=S)[nH]c(=S)[nH]c32)cc1
InChIKey: QZMJGVJFLNVCRR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 493.43, ALogP 4.82, HBA 5, HBD 3, PSA 96.67, QED 0.36
Compound (SMILES): C/C(S)=N/c1c(C#N)c(-c2ccc(Br)cc2)cn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: ZDYJLNOGZWQHNN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 475.39, ALogP 4.41, HBA 5, HBD 2, PSA 101.24, QED 0.33
Compound (SMILES): Cc1nc(S)c2c(-c3ccc(Br)cc3)cn(-c3ccc(S(N)(=O)=O)cc3)c2n1
InChIKey: SFEUWZWDJUJKQP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 475.39, ALogP 4.09, HBA 6, HBD 2, PSA 90.87, QED 0.35
Compound (SMILES): CC(=O)CC(=O)Nc1c(C#N)c(-c2ccc(Br)cc2)cn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: JPVYQIISMMKRPL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 501.36, ALogP 3.34, HBA 6, HBD 2, PSA 135.05, QED 0.5
Compound (SMILES): N#Cc1c(-c2ccc(Br)cc2)cn(-c2ccc(S(N)(=O)=O)cc2)c1NC(=O)c1ccc(Br)cc1
InChIKey: QPKBOSLBNMSUAL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 600.29, ALogP 5.44, HBA 5, HBD 2, PSA 117.98, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3ccc(Br)cc3)c3c(=O)n(C(=O)c4ccccc4)c(-c4ccccc4)nc32)cc1
InChIKey: RMAKRKCLVDKPKM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 625.5, ALogP 5.62, HBA 7, HBD 1, PSA 117.05, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3ccc(Br)cc3)c3c(=O)n(C(=O)c4ccc(Cl)cc4)c(-c4ccc(Cl)cc4)nc32)cc1
InChIKey: KASAXVUFAAEBGF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 694.39, ALogP 6.93, HBA 7, HBD 1, PSA 117.05, QED 0.21
Compound (SMILES): Cc1cccc(-c2ccc(C(=O)N(C)c3cccc(C)c3)s2)c1
InChIKey: CEPVPCJQJYBBPL-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Displacement of [3H]E1 from human placental cytosolic17beta-HSD1 after 10 mins by cell-free assay
Measurement: IC50 = 4306 nM (pChEMBL 5.369999885559082)
Descriptors: MW 321.45, ALogP 5.31, HBA 2, HBD 0, PSA 20.31, QED 0.64
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)N(C)c3cccc(C)c3)s2)cc1
InChIKey: GCTYJBCTHNMQLG-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Displacement of [3H]E1 from human placental cytosolic17beta-HSD1 after 10 mins by cell-free assay
Measurement: IC50 = 3825 nM (pChEMBL 5.420000076293945)
Descriptors: MW 321.45, ALogP 5.31, HBA 2, HBD 0, PSA 20.31, QED 0.64
Compound (SMILES): Cc1cccc(N(C)C(=O)c2ccc(-c3ccccc3C)s2)c1
InChIKey: BMWUTJUSOHXWEP-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Displacement of [3H]E1 from human placental cytosolic17beta-HSD1 after 10 mins by cell-free assay
Measurement: IC50 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 321.45, ALogP 5.31, HBA 2, HBD 0, PSA 20.31, QED 0.64
Compound (SMILES): Cc1cccc(-c2ccc(C(=O)N(C)c3ccccc3C)s2)c1
InChIKey: SMTZGDUZPXVWHZ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Displacement of [3H]E1 from human placental cytosolic17beta-HSD1 after 10 mins by cell-free assay
Measurement: IC50 = 1177 nM (pChEMBL 5.929999828338623)
Descriptors: MW 321.45, ALogP 5.31, HBA 2, HBD 0, PSA 20.31, QED 0.64
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)N(C)c3ccccc3C)s2)cc1
InChIKey: QZFJAFSVUBQGKF-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Displacement of [3H]E1 from human placental cytosolic17beta-HSD1 after 10 mins by cell-free assay
Measurement: IC50 = 698 nM (pChEMBL 6.159999847412109)
Descriptors: MW 321.45, ALogP 5.31, HBA 2, HBD 0, PSA 20.31, QED 0.64
Compound (SMILES): Cc1ccc(N(C)C(=O)c2ccc(-c3cccc(C)c3)s2)cc1
InChIKey: UEHXOIDXFNXZAU-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Displacement of [3H]E1 from human placental cytosolic17beta-HSD1 after 10 mins by cell-free assay
Measurement: IC50 = 2687 nM (pChEMBL 5.570000171661377)
Descriptors: MW 321.45, ALogP 5.31, HBA 2, HBD 0, PSA 20.31, QED 0.64
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)N(C)c3ccc(C)cc3)s2)cc1
InChIKey: PWOAAXYVPCOANJ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Displacement of [3H]E1 from human placental cytosolic17beta-HSD1 after 10 mins by cell-free assay
Measurement: IC50 = 1562 nM (pChEMBL 5.809999942779541)
Descriptors: MW 321.45, ALogP 5.31, HBA 2, HBD 0, PSA 20.31, QED 0.64
Compound (SMILES): Cc1ccc(N(C)C(=O)c2ccc(-c3ccc(C)c(C)c3)s2)cc1
InChIKey: ZLQQRLAGKRIWCP-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Displacement of [3H]E1 from human placental cytosolic17beta-HSD1 after 10 mins by cell-free assay
Measurement: IC50 = 11576 nM (pChEMBL 4.940000057220459)
Descriptors: MW 335.47, ALogP 5.62, HBA 2, HBD 0, PSA 20.31, QED 0.61
Compound (SMILES): Cc1cccc(-c2ccc(C(=O)N(C)c3cccc(Cl)c3)s2)c1
InChIKey: RCHVMXLELLTODJ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Displacement of [3H]E1 from human placental cytosolic17beta-HSD1 after 10 mins by cell-free assay
Measurement: IC50 = 9412 nM (pChEMBL 5.03000020980835)
Descriptors: MW 341.86, ALogP 5.65, HBA 2, HBD 0, PSA 20.31, QED 0.6
Compound (SMILES): Cc1cccc(N(C)C(=O)c2ccc(-c3cccc(Cl)c3)s2)c1
InChIKey: HANOFHAXORHMGQ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Displacement of [3H]E1 from human placental cytosolic17beta-HSD1 after 10 mins by cell-free assay
Measurement: IC50 = 2144 nM (pChEMBL 5.670000076293945)
Descriptors: MW 341.86, ALogP 5.65, HBA 2, HBD 0, PSA 20.31, QED 0.6
Compound (SMILES): Cc1cccc(-c2cnc(C(=O)N(C)c3cccc(C)c3)s2)c1
InChIKey: GCSQBORILKREQY-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Displacement of [3H]E1 from human placental cytosolic17beta-HSD1 after 10 mins by cell-free assay
Measurement: IC50 = 25302 nM (pChEMBL 4.599999904632568)
Descriptors: MW 322.43, ALogP 4.7, HBA 3, HBD 0, PSA 33.2, QED 0.7
Compound (SMILES): Cc1cccc(-c2ccc(C(=O)N(C)c3cccc(C)c3)cc2)c1
InChIKey: NCQLSWPWBQCTNR-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Displacement of [3H]E1 from human placental cytosolic17beta-HSD1 after 10 mins by cell-free assay
Measurement: IC50 = 11541 nM (pChEMBL 4.940000057220459)
Descriptors: MW 315.42, ALogP 5.25, HBA 1, HBD 0, PSA 20.31, QED 0.65
Compound (SMILES): COc1cc(-c2cccc(C)c2)sc1C(=O)N(C)c1cccc(C)c1
InChIKey: RDCHYEGKDNVHQH-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Displacement of [3H]E1 from human placental cytosolic17beta-HSD1 after 10 mins by cell-free assay
Measurement: IC50 = 16732 nM (pChEMBL 4.78000020980835)
Descriptors: MW 351.47, ALogP 5.32, HBA 3, HBD 0, PSA 29.54, QED 0.64
Compound (SMILES): O=C(N[C@@H]1CCCc2ccc(/N=C/N3CCCCCC3)cc21)c1ccc(Br)cc1
InChIKey: UJUHTFHNGFYZGT-NWJFTTBMSA-N
Target: Cathepsin S (SINGLE PROTEIN), Mus musculus
UniProt: O70370
Assay: Inhibition of mouse cathepsin S using benzyloxycarbonyl-L-Leucyl-L-Arginine 4-Methyl-coumaryl-7-amide substrate by FRET assay
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 454.41, ALogP 5.79, HBA 2, HBD 1, PSA 44.7, QED 0.47
Compound (SMILES): CN1CCN(C(=O)Nc2ccc3c(c2)C(NC(=O)c2ccccc2)CCC3)CC1
InChIKey: QTWWLOSRVGQGNN-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Mus musculus
UniProt: O70370
Assay: Inhibition of mouse cathepsin S using benzyloxycarbonyl-L-Leucyl-L-Arginine 4-Methyl-coumaryl-7-amide substrate by FRET assay
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 392.5, ALogP 3.27, HBA 3, HBD 2, PSA 64.68, QED 0.84
Compound (SMILES): CN1CCN(c2ccc3c(c2)C(NC(=O)c2ccccc2)CCC3)CC1
InChIKey: UNZLKFUZIKASIY-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Mus musculus
UniProt: O70370
Assay: Inhibition of mouse cathepsin S using benzyloxycarbonyl-L-Leucyl-L-Arginine 4-Methyl-coumaryl-7-amide substrate by FRET assay
Measurement: IC50 = 3930 nM (pChEMBL 5.409999847412109)
Descriptors: MW 349.48, ALogP 3.25, HBA 3, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): CNC(=O)O[C@H]1COc2ccc(N3CCN(C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1
InChIKey: NDEBZCZEAVMSQF-GOTSBHOMSA-N
Target: Cathepsin S (SINGLE PROTEIN), Mus musculus
UniProt: O70370
Assay: Inhibition of mouse cathepsin S using benzyloxycarbonyl-L-Leucyl-L-Arginine 4-Methyl-coumaryl-7-amide substrate by FRET assay
Measurement: IC50 = 1.67 nM (pChEMBL 8.779999732971191)
Descriptors: MW 484.53, ALogP 1.93, HBA 7, HBD 2, PSA 92.37, QED 0.67
Compound (SMILES): CNC(=O)O[C@H]1CCc2ccc(N3CCN(C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1
InChIKey: BINISPIGQKOCAF-ZEQRLZLVSA-N
Target: Cathepsin S (SINGLE PROTEIN), Mus musculus
UniProt: O70370
Assay: Inhibition of mouse cathepsin S using benzyloxycarbonyl-L-Leucyl-L-Arginine 4-Methyl-coumaryl-7-amide substrate by FRET assay
Measurement: IC50 = 3.91 nM (pChEMBL 8.40999984741211)
Descriptors: MW 482.56, ALogP 2.49, HBA 6, HBD 2, PSA 83.14, QED 0.68
Compound (SMILES): Cc1cc2c(c(C)c1Br)C=C(C(=O)O)C(C(F)(F)F)O2
InChIKey: ZAEJFCCEYBSYJM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 pre-incubated for 15 mins before fluorometric substrate addition by fluorescence based assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 351.12, ALogP 3.86, HBA 2, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): Cc1c(Br)c(C)c2c(c1Br)OC(C(F)(F)F)C(C(=O)O)=C2
InChIKey: MHGZSKAUAPUHJN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 pre-incubated for 15 mins before fluorometric substrate addition by fluorescence based assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 430.01, ALogP 4.62, HBA 2, HBD 1, PSA 46.53, QED 0.71
Compound (SMILES): Cc1cc(Br)cc2c1OC(C(F)(F)F)C(C(=O)O)=C2
InChIKey: ILHUJLLYTPMLPK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human recombinant COX1 pre-incubated for 15 mins before fluorometric substrate addition by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.09, ALogP 3.55, HBA 2, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): [3H]C([3H])([3H])c1cc(Br)cc2c1O[C@H](C(F)(F)F)C(C(=O)O)=C2
InChIKey: ILHUJLLYTPMLPK-ADGBSPELSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 pre-incubated for 15 mins before fluorometric substrate addition by fluorescence based assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 337.09, ALogP 3.55, HBA 2, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CSCC(c1ccccc1)c1ccccc1)C(=O)O
InChIKey: OVJFQPIFXZBDKN-IBGZPJMESA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]-C3a from C3AR in HMDMs by scintillation counting method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 428.56, ALogP 2.38, HBA 4, HBD 5, PSA 128.3, QED 0.2
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CCCC(c1ccccc1)c1ccccc1)C(=O)O
InChIKey: TVFIUFWZBUOQNV-FQEVSTJZSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]-C3a from C3AR in HMDMs by scintillation counting method
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 410.52, ALogP 2.82, HBA 3, HBD 5, PSA 128.3, QED 0.21
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CNCC(c1ccccc1)c1ccccc1)C(=O)O
InChIKey: WQGSJOUVABNUDY-IBGZPJMESA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]-C3a from C3AR in HMDMs by scintillation counting method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 411.51, ALogP 1.24, HBA 4, HBD 6, PSA 140.33, QED 0.18
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1nc(C(c2ccccc2)c2ccccc2)no1)C(=O)O
InChIKey: WIMNRNLYGLYHJF-INIZCTEOSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]-C3a from C3AR in HMDMs by scintillation counting method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 436.47, ALogP 1.7, HBA 6, HBD 5, PSA 167.22, QED 0.18
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1noc(C(c2ccccc2)c2ccccc2)n1)C(=O)O
InChIKey: WGOLVFJPSBVXMS-INIZCTEOSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]-C3a from C3AR in HMDMs by scintillation counting method
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 436.47, ALogP 1.7, HBA 6, HBD 5, PSA 167.22, QED 0.18
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1nnc(C(c2ccccc2)c2ccccc2)o1)C(=O)O
InChIKey: XVLXSGJIEVEISG-INIZCTEOSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]-C3a from C3AR in HMDMs by scintillation counting method
Measurement: IC50 = 967 nM (pChEMBL 6.010000228881836)
Descriptors: MW 436.47, ALogP 1.7, HBA 6, HBD 5, PSA 167.22, QED 0.18
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1oc(C(c2ccccc2)c2ccccc2)nc1-c1ccccc1)C(=O)O
InChIKey: DAFWJIQCPWKKEK-QFIPXVFZSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]-C3a from C3AR in HMDMs by scintillation counting method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 511.58, ALogP 3.97, HBA 5, HBD 5, PSA 154.33, QED 0.12
Compound (SMILES): Cc1nc(C(c2ccccc2)c2ccccc2)n(C)c1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: VPUMPTUDSVDLLC-IBGZPJMESA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]-C3a from C3AR in HMDMs by scintillation counting method
Measurement: IC50 = 1144 nM (pChEMBL 5.940000057220459)
Descriptors: MW 462.55, ALogP 2.35, HBA 5, HBD 5, PSA 146.12, QED 0.18
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1coc(C(c2ccccc2)c2ccccc2)n1)C(=O)O
InChIKey: BAXWQAVOSJXPIM-KRWDZBQOSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]-C3a from C3AR in HMDMs by scintillation counting method
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 435.48, ALogP 2.3, HBA 5, HBD 5, PSA 154.33, QED 0.19