lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(/C=C/C(=O)NCCC2CCN(Cc3ccccc3)CC2)cc(OC)c1O
InChIKey: GXZHJSKUOGHRTO-CMDGGOBGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase preincubated for 5 mins followed by addition of acetylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 424.54, ALogP 3.84, HBA 5, HBD 2, PSA 71.03, QED 0.6
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)NCCC1CCN(Cc2ccccc2)CC1
InChIKey: UHIDUYIMHIAFLH-DHZHZOJOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase preincubated for 5 mins followed by addition of acetylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 874 nM (pChEMBL 6.059999942779541)
Descriptors: MW 364.49, ALogP 3.82, HBA 3, HBD 2, PSA 52.57, QED 0.73
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)NCCC1CCN(Cc2ccccc2)CC1
InChIKey: UFQJPMAHMNYIOA-VQHVLOKHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase preincubated for 5 mins followed by addition of acetylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 5170 nM (pChEMBL 5.289999961853027)
Descriptors: MW 380.49, ALogP 3.53, HBA 4, HBD 3, PSA 72.8, QED 0.51
Compound (SMILES): O=C(/C=C/c1ccccc1O)NCCC1CCN(Cc2ccccc2)CC1
InChIKey: YAWVNBSVSGFOGD-ZHACJKMWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase preincubated for 5 mins followed by addition of acetylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 364.49, ALogP 3.82, HBA 3, HBD 2, PSA 52.57, QED 0.73
Compound (SMILES): O=C(/C=C/c1ccccc1)NCCC1CCN(Cc2ccccc2)CC1
InChIKey: IPNCANNCIDZOHY-VAWYXSNFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase preincubated for 5 mins followed by addition of acetylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 348.49, ALogP 4.12, HBA 2, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): COc1cc(/C=C/C(=O)NCCC2CCN(Cc3ccccc3)CC2)ccc1OC(C)=O
InChIKey: CEOUELPNODHWPJ-PKNBQFBNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase preincubated for 5 mins followed by addition of acetylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 436.55, ALogP 4.05, HBA 5, HBD 1, PSA 67.87, QED 0.36
Compound (SMILES): COc1ccc(/C=C/C(=O)NCCC2CCN(Cc3ccccc3)CC2)cc1OC
InChIKey: KEKBOEROTGNXGK-PKNBQFBNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase preincubated for 5 mins followed by addition of acetylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 408.54, ALogP 4.14, HBA 4, HBD 1, PSA 50.8, QED 0.63
Compound (SMILES): COc1cccc(/C=C/C(=O)NCCC2CCN(Cc3ccccc3)CC2)c1
InChIKey: XIIIMLKJDCQWEW-ZHACJKMWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase preincubated for 5 mins followed by addition of acetylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 378.52, ALogP 4.13, HBA 3, HBD 1, PSA 41.57, QED 0.7
Compound (SMILES): COc1cc(/C=C/C(=O)NCCC2CCN(Cc3ccccc3)CC2)cc(OC)c1OC
InChIKey: MJIJFTHVGZWODF-MDZDMXLPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase preincubated for 5 mins followed by addition of acetylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 438.57, ALogP 4.14, HBA 5, HBD 1, PSA 60.03, QED 0.57
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)NCCC1CCN(Cc2ccccc2)CC1
InChIKey: PQXRJZJLERADCX-DHZHZOJOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase preincubated for 5 mins followed by addition of acetylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 815 nM (pChEMBL 6.090000152587891)
Descriptors: MW 366.48, ALogP 4.26, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): O=C1C(Cl)=C(N2C(=O)c3ccccc3C2=O)C(=O)c2ccccc21
InChIKey: QAFGEZDMXMYEHU-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q27352
Assay: Assembly Assay: Tubulin assembly assays were conducted to assess tubulin polymerization inhibition. The assays were conducted in a 96-well microplate. Assembly reactions were conducted in a buffer containing 0.1 M PIPES (pH 6.9), 1 mM EGTA, 5 mM Mgcl, 1.2 mg/ml purified Trypanosoma cruzi tublin, at concentrations (0.6-40 μM) of the imido-substituted 1,4-naphthoquinone (IMDNQ 1-IMDNQ 11). Components of the reaction mixtures were added to the microplate and assembly was initiated by the addition of 1 mM GTP. The assembly reactions were assayed photometrically by measuring the absorbance at 405 nm using a microplate reader at 30° C.
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 337.72, ALogP 2.81, HBA 4, HBD 0, PSA 71.52, QED 0.75
Compound (SMILES): O=C1C(Cl)=C(N(C(=O)c2cccc(Cl)c2)C(=O)c2cccc(Cl)c2)C(=O)c2ccccc21
InChIKey: SKFYRQOCVYGFLQ-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q27352
Assay: Assembly Assay: Tubulin assembly assays were conducted to assess tubulin polymerization inhibition. The assays were conducted in a 96-well microplate. Assembly reactions were conducted in a buffer containing 0.1 M PIPES (pH 6.9), 1 mM EGTA, 5 mM Mgcl, 1.2 mg/ml purified Trypanosoma cruzi tublin, at concentrations (0.6-40 μM) of the imido-substituted 1,4-naphthoquinone (IMDNQ 1-IMDNQ 11). Components of the reaction mixtures were added to the microplate and assembly was initiated by the addition of 1 mM GTP. The assembly reactions were assayed photometrically by measuring the absorbance at 405 nm using a microplate reader at 30° C.
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 484.72, ALogP 5.81, HBA 4, HBD 0, PSA 71.52, QED 0.44
Compound (SMILES): O=C1C(Cl)=C(N(C(=O)CCl)C(=O)CCl)C(=O)c2ccccc21
InChIKey: KGASSIXIHLIQFT-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q27352
Assay: Assembly Assay: Tubulin assembly assays were conducted to assess tubulin polymerization inhibition. The assays were conducted in a 96-well microplate. Assembly reactions were conducted in a buffer containing 0.1 M PIPES (pH 6.9), 1 mM EGTA, 5 mM Mgcl, 1.2 mg/ml purified Trypanosoma cruzi tublin, at concentrations (0.6-40 μM) of the imido-substituted 1,4-naphthoquinone (IMDNQ 1-IMDNQ 11). Components of the reaction mixtures were added to the microplate and assembly was initiated by the addition of 1 mM GTP. The assembly reactions were assayed photometrically by measuring the absorbance at 405 nm using a microplate reader at 30° C.
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 360.58, ALogP 2.35, HBA 4, HBD 0, PSA 71.52, QED 0.78
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)NCCC1CCN(Cc2ccccc2)CC1
InChIKey: YFJBXYWLXWUNPK-DHZHZOJOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase preincubated for 5 mins followed by addition of acetylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 521 nM (pChEMBL 6.28000020980835)
Descriptors: MW 382.94, ALogP 4.77, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCCC1CCN(Cc2ccccc2)CC1
InChIKey: IVQHLHDDUYVRFY-DHZHZOJOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase preincubated for 5 mins followed by addition of acetylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 393.49, ALogP 4.03, HBA 4, HBD 1, PSA 75.48, QED 0.42
Compound (SMILES): COc1cc(CCC(=O)NC2CCN(Cc3ccccc3)CC2)ccc1O
InChIKey: IJPZOOXCIQBPFO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase preincubated for 5 mins followed by addition of acetylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 33600 nM (pChEMBL 4.46999979019165)
Descriptors: MW 368.48, ALogP 3.11, HBA 4, HBD 2, PSA 61.8, QED 0.79
Compound (SMILES): COc1cc(CCC(=O)NCCC2CCN(Cc3ccccc3)CC2)ccc1O
InChIKey: PRZIVMZUOGFQQX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase preincubated for 5 mins followed by addition of acetylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 7480 nM (pChEMBL 5.130000114440918)
Descriptors: MW 396.53, ALogP 3.75, HBA 4, HBD 2, PSA 61.8, QED 0.68
Compound (SMILES): COc1cc(/C=C/C(=O)CC(=O)NCCC2CCN(Cc3ccccc3)CC2)ccc1O
InChIKey: FMWOHHMKWVZXGG-VQHVLOKHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase preincubated for 5 mins followed by addition of acetylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 436.55, ALogP 3.79, HBA 5, HBD 2, PSA 78.87, QED 0.44
Compound (SMILES): COc1cc(/C=C/C(=O)CC(=O)NC2CCN(Cc3ccccc3)CC2)ccc1O
InChIKey: OLNBLLMCDKACDM-VQHVLOKHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase preincubated for 5 mins followed by addition of acetylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 26300 nM (pChEMBL 4.579999923706055)
Descriptors: MW 408.5, ALogP 3.15, HBA 5, HBD 2, PSA 78.87, QED 0.52
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)CC(=O)NC1CCN(Cc2ccccc2)CC1
InChIKey: SRAOYAVCDKQURE-DHZHZOJOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase preincubated for 5 mins followed by addition of acetylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 58300 nM (pChEMBL 4.230000019073486)
Descriptors: MW 378.47, ALogP 3.15, HBA 4, HBD 2, PSA 69.64, QED 0.57
Compound (SMILES): Cc1ccc(CC[C@H](NC(=O)c2ccc(N)c(CCc3ccc(O)cc3)c2)C(=O)OC(C)(C)C)cc1
InChIKey: PKHBANLJLSNJFL-MHZLTWQESA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Agonist activity at TLR4 in C57BL/6J mouse macrophages assessed as stimulation of TNFalpha release after 4 hrs by ELISA
Measurement: IC50 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 488.63, ALogP 5.14, HBA 5, HBD 3, PSA 101.65, QED 0.29
Compound (SMILES): COc1ccc(CC[C@H](NC(=O)c2ccc(N)c(CCc3ccc(O)cc3)c2)C(=O)OC(C)(C)C)cc1
InChIKey: LEMGJOBLEMBULD-MHZLTWQESA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Agonist activity at TLR4 in C57BL/6J mouse macrophages assessed as stimulation of TNFalpha release after 4 hrs by ELISA
Measurement: IC50 = 22200 nM (pChEMBL 4.650000095367432)
Descriptors: MW 504.63, ALogP 4.84, HBA 6, HBD 3, PSA 110.88, QED 0.27
Compound (SMILES): CC(C)(C)OC(=O)[C@H](CCC1CCCCC1)NC(=O)c1ccc(N)c(CCc2ccc(O)cc2)c1
InChIKey: GPUQRGBZRYPDIR-SANMLTNESA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Agonist activity at TLR4 in C57BL/6J mouse macrophages assessed as stimulation of TNFalpha release after 4 hrs by ELISA
Measurement: IC50 = 29500 nM (pChEMBL 4.53000020980835)
Descriptors: MW 480.65, ALogP 5.56, HBA 5, HBD 3, PSA 101.65, QED 0.32
Compound (SMILES): CCN1CCN(S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(F)c3Cl)c2O)CC1
InChIKey: LOVUHVWQSNBKMI-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human recombinant Gal4-VP16 fused-CXCR2 assessed as inhibition of CXCL1-mediated lactamase reporter gene expression after overnight incubation
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 491.37, ALogP 3.81, HBA 5, HBD 3, PSA 101.98, QED 0.55
Compound (SMILES): CC(C)N1CCN(S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(F)c3Cl)c2O)CC1
InChIKey: PMHBKUTXIPSEAE-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human recombinant Gal4-VP16 fused-CXCR2 assessed as inhibition of CXCL1-mediated lactamase reporter gene expression after overnight incubation
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 505.4, ALogP 4.2, HBA 5, HBD 3, PSA 101.98, QED 0.53
Compound (SMILES): C[C@@H]1CN(S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(F)c3Cl)c2O)C[C@H](C)O1
InChIKey: OLLOVPYJXBHDTQ-PHIMTYICSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human recombinant Gal4-VP16 fused-CXCR2 assessed as inhibition of CXCL1-mediated lactamase reporter gene expression after overnight incubation
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 492.36, ALogP 4.28, HBA 5, HBD 3, PSA 107.97, QED 0.55
Compound (SMILES): C[C@@H]1CN(S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(Cl)c3Cl)c2O)C[C@H](C)O1
InChIKey: GFQLAMWIFFENOA-PHIMTYICSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human recombinant Gal4-VP16 fused-CXCR2 assessed as inhibition of CXCL1-mediated lactamase reporter gene expression after overnight incubation
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 508.81, ALogP 4.79, HBA 5, HBD 3, PSA 107.97, QED 0.51
Compound (SMILES): CCS(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2cccc(Cl)c2Cl)c1O
InChIKey: LBQHONRAILKZQQ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human recombinant Gal4-VP16 fused-CXCR2 assessed as inhibition of CXCL1-mediated lactamase reporter gene expression after overnight incubation
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 423.7, ALogP 4.79, HBA 4, HBD 3, PSA 95.5, QED 0.62
Compound (SMILES): CC(C)S(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2cccc(F)c2Cl)c1O
InChIKey: ZSSRMARFYVOMRJ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human recombinant Gal4-VP16 fused-CXCR2 assessed as inhibition of CXCL1-mediated lactamase reporter gene expression after overnight incubation
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 421.28, ALogP 4.66, HBA 4, HBD 3, PSA 95.5, QED 0.63
Compound (SMILES): CC(C)S(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2cccc(Cl)c2Cl)c1O
InChIKey: QFZALMLTLVVONH-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human recombinant Gal4-VP16 fused-CXCR2 assessed as inhibition of CXCL1-mediated lactamase reporter gene expression after overnight incubation
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 437.73, ALogP 5.18, HBA 4, HBD 3, PSA 95.5, QED 0.57
Compound (SMILES): CC(C)(C)S(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2cccc(F)c2Cl)c1O
InChIKey: RJFZIZGMGMHGOT-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human recombinant Gal4-VP16 fused-CXCR2 assessed as inhibition of CXCL1-mediated lactamase reporter gene expression after overnight incubation
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 435.3, ALogP 5.05, HBA 4, HBD 3, PSA 95.5, QED 0.59
Compound (SMILES): O=C(Nc1ccc(Cl)c(S(=O)(=O)C2CCC2)c1O)Nc1cccc(F)c1Cl
InChIKey: OQJKJOAFUUBDIY-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human recombinant Gal4-VP16 fused-CXCR2 assessed as inhibition of CXCL1-mediated lactamase reporter gene expression after overnight incubation
Measurement: IC50 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 433.29, ALogP 4.81, HBA 4, HBD 3, PSA 95.5, QED 0.6
Compound (SMILES): O=C(Nc1ccc(Cl)c(S(=O)(=O)C2CCCC2)c1O)Nc1cccc(F)c1Cl
InChIKey: YIZKXDBXMQGWKD-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human recombinant Gal4-VP16 fused-CXCR2 assessed as inhibition of CXCL1-mediated lactamase reporter gene expression after overnight incubation
Measurement: IC50 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 447.32, ALogP 5.2, HBA 4, HBD 3, PSA 95.5, QED 0.56
Compound (SMILES): O=C(Nc1ccc(Cl)c(S(=O)(=O)C2CCCCC2)c1O)Nc1cccc(F)c1Cl
InChIKey: FWUMHIMURFXCFH-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human recombinant Gal4-VP16 fused-CXCR2 assessed as inhibition of CXCL1-mediated lactamase reporter gene expression after overnight incubation
Measurement: IC50 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 461.34, ALogP 5.59, HBA 4, HBD 3, PSA 95.5, QED 0.52
Compound (SMILES): O=C(Nc1ccc(Cl)c(S(=O)(=O)C2CCOC2)c1O)Nc1cccc(Cl)c1Cl
InChIKey: HPVAPKMUIUWTEX-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human recombinant Gal4-VP16 fused-CXCR2 assessed as inhibition of CXCL1-mediated lactamase reporter gene expression after overnight incubation
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 465.74, ALogP 4.56, HBA 5, HBD 3, PSA 104.73, QED 0.57
Compound (SMILES): O=C(Nc1ccc(Cl)c(S(=O)(=O)C2CCOCC2)c1O)Nc1cccc(Cl)c1Cl
InChIKey: LXEQNEDMTPKYPJ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human recombinant Gal4-VP16 fused-CXCR2 assessed as inhibition of CXCL1-mediated lactamase reporter gene expression after overnight incubation
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 479.77, ALogP 4.95, HBA 5, HBD 3, PSA 104.73, QED 0.54
Compound (SMILES): O=C(Nc1ccc(Cl)c(S(=O)(=O)C2CCNCC2)c1O)Nc1cccc(Cl)c1Cl
InChIKey: TUVWJDWURVHYQT-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human recombinant Gal4-VP16 fused-CXCR2 assessed as inhibition of CXCL1-mediated lactamase reporter gene expression after overnight incubation
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 478.79, ALogP 4.52, HBA 5, HBD 4, PSA 107.53, QED 0.48
Compound (SMILES): CN1CCC(S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(Cl)c3Cl)c2O)CC1
InChIKey: ITIUSBGOKOUQFX-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human recombinant Gal4-VP16 fused-CXCR2 assessed as inhibition of CXCL1-mediated lactamase reporter gene expression after overnight incubation
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 492.81, ALogP 4.86, HBA 5, HBD 3, PSA 98.74, QED 0.53
Compound (SMILES): CN1CCC(S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(F)c3Cl)c2O)CC1
InChIKey: BJYOBCUGMDKPBM-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human recombinant Gal4-VP16 fused-CXCR2 assessed as inhibition of CXCL1-mediated lactamase reporter gene expression after overnight incubation
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 476.36, ALogP 4.35, HBA 5, HBD 3, PSA 98.74, QED 0.57
Compound (SMILES): CCN1CCC(S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(F)c3Cl)c2O)CC1
InChIKey: KPWMJSHPCOCWOW-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human recombinant Gal4-VP16 fused-CXCR2 assessed as inhibition of CXCL1-mediated lactamase reporter gene expression after overnight incubation
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 490.38, ALogP 4.74, HBA 5, HBD 3, PSA 98.74, QED 0.53
Compound (SMILES): CN1CC[C@H](S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(Cl)c3Cl)c2O)C1
InChIKey: MCFSINLSBPSPNV-JTQLQIEISA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human recombinant Gal4-VP16 fused-CXCR2 assessed as inhibition of CXCL1-mediated lactamase reporter gene expression after overnight incubation
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 478.79, ALogP 4.47, HBA 5, HBD 3, PSA 98.74, QED 0.56
Compound (SMILES): CN1CC[C@H](S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(F)c3Cl)c2O)C1
InChIKey: XJBHBQBUGCNLKS-JTQLQIEISA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human recombinant Gal4-VP16 fused-CXCR2 assessed as inhibition of CXCL1-mediated lactamase reporter gene expression after overnight incubation
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 462.33, ALogP 3.96, HBA 5, HBD 3, PSA 98.74, QED 0.6
Compound (SMILES): CN1CCC[C@H](S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(F)c3Cl)c2O)CC1
InChIKey: JUBXGNGIPHQMOL-LBPRGKRZSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human recombinant Gal4-VP16 fused-CXCR2 assessed as inhibition of CXCL1-mediated lactamase reporter gene expression after overnight incubation
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 490.38, ALogP 4.74, HBA 5, HBD 3, PSA 98.74, QED 0.54
Compound (SMILES): O[C@@H]1C[C@H]2CN(CC3CCCCC3)[C@@H]1CN2Cc1ccc(-c2ccccc2)cc1
InChIKey: IXTSJHJQHRFZQZ-JIMJEQGWSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-Pentazocine from sigma 1 receptor in human RPMI8226 cell membranes
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 390.57, ALogP 4.55, HBA 3, HBD 1, PSA 26.71, QED 0.81
Compound (SMILES): O[C@@H]1C[C@@H]2CN(CC3CCCCC3)[C@H]1CN2Cc1ccc(-c2ccccc2)cc1
InChIKey: IXTSJHJQHRFZQZ-UODIDJSMSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-Pentazocine from sigma 1 receptor in human RPMI8226 cell membranes
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 390.57, ALogP 4.55, HBA 3, HBD 1, PSA 26.71, QED 0.81
Compound (SMILES): O[C@H]1C[C@@H]2CN(CC3CCCCC3)[C@H]1CN2Cc1ccc(-c2ccccc2)cc1
InChIKey: IXTSJHJQHRFZQZ-ZNZIZOMTSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-Pentazocine from sigma 1 receptor in human RPMI8226 cell membranes
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 390.57, ALogP 4.55, HBA 3, HBD 1, PSA 26.71, QED 0.81
Compound (SMILES): O[C@H]1CC[C@H]2CN(CC3CCCCC3)[C@@H]1CN2Cc1ccccc1
InChIKey: GUJSXXTXLGLOJZ-HBMCJLEFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-Pentazocine from sigma 1 receptor in human RPMI8226 cell membranes
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 328.5, ALogP 3.28, HBA 3, HBD 1, PSA 26.71, QED 0.92
Compound (SMILES): O[C@@H]1CC[C@H]2CN(CC3CCCCC3)[C@@H]1CN2Cc1ccccc1
InChIKey: GUJSXXTXLGLOJZ-PWRODBHTSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-Pentazocine from sigma 1 receptor in human RPMI8226 cell membranes
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 328.5, ALogP 3.28, HBA 3, HBD 1, PSA 26.71, QED 0.92
Compound (SMILES): Cn1cc(-c2cc(F)c3nnc(Sc4ccc5ncc6c(c5c4)OCCN6C(=O)C4CC4)n3c2)cn1
InChIKey: ZRIJONWBCNFMEB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) incubated for 1 hr by spectrophotometric analysis
Measurement: IC50 = 42.5 nM (pChEMBL 7.369999885559082)
Descriptors: MW 501.55, ALogP 4.1, HBA 9, HBD 0, PSA 90.44, QED 0.37
Compound (SMILES): Cn1cc(-c2cc(F)c3nnc(Sc4ccc5ncc6c(c5c4)OC[C@H]4CCCN64)n3c2)cn1
InChIKey: AVLLGHFOBOLCPF-MRXNPFEDSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) incubated for 1 hr by spectrophotometric analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 473.54, ALogP 4.33, HBA 9, HBD 0, PSA 73.37, QED 0.39
Compound (SMILES): Cn1cc(-c2cc(F)c3nnc(Sc4ccc5ncc6c(c5c4)OC[C@@H]4CCCN64)n3c2)cn1
InChIKey: AVLLGHFOBOLCPF-INIZCTEOSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) incubated for 1 hr by spectrophotometric analysis
Measurement: IC50 = 122.7 nM (pChEMBL 6.909999847412109)
Descriptors: MW 473.54, ALogP 4.33, HBA 9, HBD 0, PSA 73.37, QED 0.39
Compound (SMILES): CC(C)Cc1nn(C)c(=O)c2c(SCCCO)n(Cc3ccc(Br)c4ccccc34)cc12
InChIKey: YCYDUTCGYOKSNL-UHFFFAOYSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Inhibition of MCT1 in human Raji cells assessed as inhibition of cell proliferation after 96 hrs by MTT assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 514.49, ALogP 5.37, HBA 6, HBD 1, PSA 60.05, QED 0.25
Compound (SMILES): CC(C)Cc1nn(C)c(=O)c2c(SCCCO)n(Cc3ccc(C#CCCCNC(=O)[C@@H](N)CCC(N)=O)c4ccccc34)cc12
InChIKey: QEZLOEPRFAXEHQ-LJAQVGFWSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Inhibition of MCT1 in human Raji cells assessed as inhibition of cell proliferation after 96 hrs by MTT assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 644.84, ALogP 3.45, HBA 9, HBD 4, PSA 158.26, QED 0.09
Compound (SMILES): CC(C)Cc1nn(C)c(=O)c2c(SCCCO)n(Cc3ccc(C#CCCCOc4ccc(C[C@H](N)C(=O)O)cc4)c4ccccc34)cc12
InChIKey: LBYOYODWKQFCFL-UMSFTDKQSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Inhibition of MCT1 in human Raji cells assessed as inhibition of cell proliferation after 96 hrs by MTT assay
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 680.87, ALogP 5.77, HBA 9, HBD 3, PSA 132.6, QED 0.07
Compound (SMILES): CC(C)Cc1nn(C)c(=O)c2c(SCCCO)n(Cc3cnc(NCCCCCNC(=O)[C@@H](N)CCC(N)=O)c4ccccc34)cc12
InChIKey: ONZMDLHROVHQSG-MHZLTWQESA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Inhibition of MCT1 in human Raji cells assessed as inhibition of cell proliferation after 96 hrs by MTT assay
Measurement: EC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 664.88, ALogP 3.3, HBA 11, HBD 5, PSA 183.18, QED 0.07
Compound (SMILES): CC(C)Cc1nn(C)c(=O)c2c(SCCCO)n(Cc3ccc(NCCCCCNC(=O)[C@@H](N)CCC(N)=O)nc3)cc12
InChIKey: CRGCFNZOCHFAGP-QHCPKHFHSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Inhibition of MCT1 in human Raji cells assessed as inhibition of cell proliferation after 96 hrs by MTT assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 614.82, ALogP 2.14, HBA 11, HBD 5, PSA 183.18, QED 0.1
Compound (SMILES): CC(C)Cc1nn(C)c(=O)c2c(SCCCO)n(Cc3cc(NCCCCCNC(=O)[C@@H](N)CCC(N)=O)nc4ccccc34)cc12
InChIKey: SKBGVOMIPKVMCM-SANMLTNESA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Inhibition of MCT1 in human Raji cells assessed as inhibition of cell proliferation after 96 hrs by MTT assay
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 664.88, ALogP 3.3, HBA 11, HBD 5, PSA 183.18, QED 0.07
Compound (SMILES): CC(C)Cc1nn(C)c(=O)c2c(SCCCO)n(Cc3ccnc(NCCCCCNC(=O)[C@@H](N)CCC(N)=O)c3)cc12
InChIKey: CPRQBHKSSZWVHI-QHCPKHFHSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Inhibition of MCT1 in human Raji cells assessed as inhibition of cell proliferation after 96 hrs by MTT assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 614.82, ALogP 2.14, HBA 11, HBD 5, PSA 183.18, QED 0.1
Compound (SMILES): CC(C)Cc1nn(C)c(=O)c2c(SCCCO)n(Cc3cnc(NCCCCCN)c4ccccc34)cc12
InChIKey: UKBMJQCYJYSUFI-UHFFFAOYSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Inhibition of MCT1 in human Raji cells assessed as inhibition of cell proliferation after 96 hrs by MTT assay
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 536.75, ALogP 4.55, HBA 9, HBD 3, PSA 110.99, QED 0.16
Compound (SMILES): CC(C)Cc1nn(C)c(=O)c2c(SCCCO)n(Cc3ccc(NCCCCCN)nc3)cc12
InChIKey: BGTLVURPDILZRC-UHFFFAOYSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Inhibition of MCT1 in human Raji cells assessed as inhibition of cell proliferation after 96 hrs by MTT assay
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 486.69, ALogP 3.39, HBA 9, HBD 3, PSA 110.99, QED 0.24
Compound (SMILES): CC(C)Cc1nn(C)c(=O)c2c(SCCCO)n(Cc3cc(NCCCCCN)nc4ccccc34)cc12
InChIKey: BKAOCYWXHJNRPN-UHFFFAOYSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Inhibition of MCT1 in human Raji cells assessed as inhibition of cell proliferation after 96 hrs by MTT assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 536.75, ALogP 4.55, HBA 9, HBD 3, PSA 110.99, QED 0.16
Compound (SMILES): CC(C)Cc1nn(C)c(=O)c2c(SCCCO)n(Cc3ccnc(NCCCCCN)c3)cc12
InChIKey: ZSONBXMJNQXXKS-UHFFFAOYSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Inhibition of MCT1 in human Raji cells assessed as inhibition of cell proliferation after 96 hrs by MTT assay
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 486.69, ALogP 3.39, HBA 9, HBD 3, PSA 110.99, QED 0.24
Compound (SMILES): CC(C)Cc1nn(C)c(=O)c2c(SCCCO)n(Cc3cc(Cl)nc4ccccc34)cc12
InChIKey: MZBFYCUATVKWIH-UHFFFAOYSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Inhibition of MCT1 in human Raji cells assessed as inhibition of cell proliferation after 96 hrs by MTT assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 471.03, ALogP 4.66, HBA 7, HBD 1, PSA 72.94, QED 0.23
Compound (SMILES): CC(C)Cc1nn(C)c(=O)c2c(SCCCO)n(Cc3cnc(Cl)c4ccccc34)cc12
InChIKey: AXELJWKZHYBLIR-UHFFFAOYSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Inhibition of MCT1 in human Raji cells assessed as inhibition of cell proliferation after 96 hrs by MTT assay
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 471.03, ALogP 4.66, HBA 7, HBD 1, PSA 72.94, QED 0.23
Compound (SMILES): CC(C)Cc1nn(C)c(=O)c2c(SCCCO)n(Cc3ccnc(Cl)c3)cc12
InChIKey: IEEHXVUFVDOULN-UHFFFAOYSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Inhibition of MCT1 in human Raji cells assessed as inhibition of cell proliferation after 96 hrs by MTT assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 420.97, ALogP 3.5, HBA 7, HBD 1, PSA 72.94, QED 0.34
Compound (SMILES): CC(C)Cc1nn(C)c(=O)c2c(SCCCO)n(Cc3ccc(Cl)nc3)cc12
InChIKey: SLSCWAXFNNKIBG-UHFFFAOYSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Inhibition of MCT1 in human Raji cells assessed as inhibition of cell proliferation after 96 hrs by MTT assay
Measurement: EC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 420.97, ALogP 3.5, HBA 7, HBD 1, PSA 72.94, QED 0.34
Compound (SMILES): Cc1ccccc1CN(C1CCOCC1)C1CCNC1
InChIKey: WMWARSGGACJLII-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin transporter (unknown origin)
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 274.41, ALogP 2.34, HBA 3, HBD 1, PSA 24.5, QED 0.91
Compound (SMILES): Fc1cccc(CN(C2CCOCC2)C2CCNC2)c1C(F)(F)F
InChIKey: VWGQRLFYWPDXNG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin transporter (unknown origin)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 346.37, ALogP 3.19, HBA 3, HBD 1, PSA 24.5, QED 0.85
Compound (SMILES): COc1cccc(CN(C2CCOCC2)C2CCNC2)c1C
InChIKey: IVMHSWRHRXAZNE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin transporter (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 304.43, ALogP 2.35, HBA 4, HBD 1, PSA 33.73, QED 0.91
Compound (SMILES): Cc1cccc(CN(C2CCOCC2)C2CCNC2)c1C
InChIKey: BGSBHLAICAANSC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin transporter (unknown origin)
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 288.44, ALogP 2.65, HBA 3, HBD 1, PSA 24.5, QED 0.92
Compound (SMILES): Cc1cccc(CN(C2CCOCC2)C2CCNC2)c1Cl
InChIKey: NRMWWURWZRGVIQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin transporter (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 308.85, ALogP 2.99, HBA 3, HBD 1, PSA 24.5, QED 0.93
Compound (SMILES): CN[C@H]1CCN(c2nc(N)nc(C)c2C)C1
InChIKey: HPSGKSCELIIDOB-VIFPVBQESA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Inhibition of histamine H4 receptor (unknown origin)
Measurement: Ki = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 221.31, ALogP 0.47, HBA 5, HBD 2, PSA 67.07, QED 0.76
Compound (SMILES): CN[C@H]1CCN(c2nc(N)nc3c2CCC3)C1
InChIKey: HPHJKTSBAPAIAW-QMMMGPOBSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Inhibition of histamine H4 receptor (unknown origin)
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 233.32, ALogP 0.35, HBA 5, HBD 2, PSA 67.07, QED 0.77
Compound (SMILES): CN[C@H]1CCN(c2nc(N)nc3c2oc2ccccc23)C1
InChIKey: QYMOACDHCJVSSP-VIFPVBQESA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Inhibition of histamine H4 receptor (unknown origin)
Measurement: Ki = 3.388 nM (pChEMBL 8.470000267028809)
Descriptors: MW 283.33, ALogP 1.76, HBA 6, HBD 2, PSA 80.21, QED 0.75
Compound (SMILES): CN[C@H]1CCN(c2nc(N)nc3c2oc2ccc(C(C)(F)F)cc23)C1
InChIKey: GMDOXIZRFLOWCZ-JTQLQIEISA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Inhibition of histamine H4 receptor (unknown origin)
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 347.37, ALogP 2.87, HBA 6, HBD 2, PSA 80.21, QED 0.76
Compound (SMILES): COP(=O)(Nc1ccc(-c2cc3ccc(OS(N)(=O)=O)cc3oc2=O)cc1)OC
InChIKey: WSMGZCXHXZJIIG-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human placental steroid sulfatase using p-nitrophenyl sulfate as substrate after 15 mins by microplate reader method
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 440.37, ALogP 2.86, HBA 8, HBD 2, PSA 147.16, QED 0.42
Compound (SMILES): CCOP(=O)(Nc1ccc(-c2cc3ccc(OS(N)(=O)=O)cc3oc2=O)cc1)OCC
InChIKey: HOMMUESPGOTOLK-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human placental steroid sulfatase using p-nitrophenyl sulfate as substrate after 15 mins by microplate reader method
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 468.42, ALogP 3.64, HBA 8, HBD 2, PSA 147.16, QED 0.35
Compound (SMILES): CC(C)OP(=O)(Nc1ccc(-c2cc3ccc(OS(N)(=O)=O)cc3oc2=O)cc1)OC(C)C
InChIKey: PYMBILFXBMRMIR-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human placental steroid sulfatase using p-nitrophenyl sulfate as substrate after 15 mins by microplate reader method
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 496.48, ALogP 4.41, HBA 8, HBD 2, PSA 147.16, QED 0.32
Compound (SMILES): CN1CC2(CC(S(=O)(=O)c3c(Cl)ccc(NC(=O)Nc4cccc(F)c4Cl)c3O)C2)C1
InChIKey: KZHURULNYNFEHT-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human recombinant Gal4-VP16 fused-CXCR2 assessed as inhibition of CXCL1-mediated lactamase reporter gene expression after overnight incubation
Measurement: IC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 488.37, ALogP 4.35, HBA 5, HBD 3, PSA 98.74, QED 0.56
Compound (SMILES): CN1CCC2(CC1)CC(S(=O)(=O)c1c(Cl)ccc(NC(=O)Nc3cccc(F)c3Cl)c1O)C2
InChIKey: ILOZUPRCTXGTMD-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human recombinant Gal4-VP16 fused-CXCR2 assessed as inhibition of CXCL1-mediated lactamase reporter gene expression after overnight incubation
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 516.42, ALogP 5.13, HBA 5, HBD 3, PSA 98.74, QED 0.49
Compound (SMILES): CN1CCC2(CCC(S(=O)(=O)c3c(Cl)ccc(NC(=O)Nc4cccc(F)c4Cl)c3O)CC2)CC1
InChIKey: IRARJXIHTSYOCQ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human recombinant Gal4-VP16 fused-CXCR2 assessed as inhibition of CXCL1-mediated lactamase reporter gene expression after overnight incubation
Measurement: IC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 544.48, ALogP 5.91, HBA 5, HBD 3, PSA 98.74, QED 0.42
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(=O)N2CCCC2)c1O)Nc1cccc(F)c1Cl
InChIKey: HSWWDQMOEMUKKZ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human recombinant Gal4-VP16 fused-CXCR2 assessed as inhibition of CXCL1-mediated lactamase reporter gene expression after overnight incubation
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 412.25, ALogP 4.72, HBA 3, HBD 3, PSA 81.67, QED 0.64
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(=O)N2CCCCC2)c1O)Nc1cccc(F)c1Cl
InChIKey: BLLPMHBUVFGLKR-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human recombinant Gal4-VP16 fused-CXCR2 assessed as inhibition of CXCL1-mediated lactamase reporter gene expression after overnight incubation
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 426.28, ALogP 5.11, HBA 3, HBD 3, PSA 81.67, QED 0.6
Compound (SMILES): O=C(/C=C/N1CCc2c(ncnc2NC2CC2)C1)c1ccccc1O
InChIKey: IABGSEADKPXCRQ-CSKARUKUSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to human PB1 isoform 2 expressed in BL21 (DE3)-R3-BirA cells by isothermal titration Calorimetry
Measurement: Kd = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 336.4, ALogP 2.51, HBA 6, HBD 2, PSA 78.35, QED 0.65
Compound (SMILES): CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](P(=O)(O)O)C[C@H]1NC(=N)N
InChIKey: MFIRUHFIDHZFSM-RXGFPQBGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/Shanghai/01/2014(H7N9) recombinant wild type neuraminidase transfected in HEK293 cells using MUNANA as substrate assessed as release of 4-methylumbelliferone preincubated for 10 mins followed by substrate addition measured after 15 mins by fluorometric assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 364.38, ALogP -0.29, HBA 4, HBD 7, PSA 168.76, QED 0.18
Compound (SMILES): CCOP(=O)(O)[C@H]1C[C@@H](NC(=N)N)[C@H]([C@@H](NC(C)=O)C(CC)CC)[C@@H]1O
InChIKey: MTOSKKSEEZQIGR-QKGCVVFFSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of oseltamivir-resistant Influenza A virus A/WSN/1933(H1N1) recombinant wild type neuraminidase transfected in HEK293 cells using MUNANA as substrate assessed as release of 4-methylumbelliferone preincubated for 10 mins followed by substrate addition measured after 15 mins by fluorometric assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 392.44, ALogP 0.75, HBA 5, HBD 6, PSA 157.76, QED 0.19
Compound (SMILES): CCCCCCOP(=O)(O)[C@H]1C[C@@H](NC(=N)N)[C@H]([C@@H](NC(C)=O)C(CC)CC)[C@@H]1O
InChIKey: IFYZMKKGXBTXOU-MTHXSQLBSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of oseltamivir-resistant Influenza A virus A/WSN/1933(H1N1) recombinant wild type neuraminidase transfected in HEK293 cells using MUNANA as substrate assessed as release of 4-methylumbelliferone preincubated for 10 mins followed by substrate addition measured after 15 mins by fluorometric assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 448.55, ALogP 2.31, HBA 5, HBD 6, PSA 157.76, QED 0.11
Compound (SMILES): CCC(CC)[C@H](NC(C)=O)[C@@H]1C=C(P(=O)(O)O)C[C@H]1NC(=N)N
InChIKey: ZJJHFLKRXOBYMQ-UPJWGTAASA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/Shanghai/01/2014(H7N9) recombinant wild type neuraminidase transfected in HEK293 cells using MUNANA as substrate assessed as release of 4-methylumbelliferone preincubated for 10 mins followed by substrate addition measured after 15 mins by fluorometric assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 346.37, ALogP 0.86, HBA 3, HBD 6, PSA 148.53, QED 0.23
Compound (SMILES): CCOP(=O)(O)C1=C[C@@H]([C@@H](NC(C)=O)C(CC)CC)[C@H](NC(=N)N)C1
InChIKey: RCVHOKDIRUQCOA-KFWWJZLASA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/Shanghai/01/2014(H7N9) recombinant wild type neuraminidase transfected in HEK293 cells using MUNANA as substrate assessed as release of 4-methylumbelliferone preincubated for 10 mins followed by substrate addition measured after 15 mins by fluorometric assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 374.42, ALogP 1.9, HBA 4, HBD 5, PSA 137.53, QED 0.24
Compound (SMILES): CCCCCCOP(=O)(O)C1=C[C@@H]([C@@H](NC(C)=O)C(CC)CC)[C@H](NC(=N)N)C1
InChIKey: QRNKUBBTDUDUII-QRVBRYPASA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of oseltamivir-resistant Influenza A virus A/WSN/1933(H1N1) recombinant wild type neuraminidase transfected in HEK293 cells using MUNANA as substrate assessed as release of 4-methylumbelliferone preincubated for 10 mins followed by substrate addition measured after 15 mins by fluorometric assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 430.53, ALogP 3.47, HBA 4, HBD 5, PSA 137.53, QED 0.13
Compound (SMILES): CCC(CC)[C@H](NC(C)=O)[C@@H]1C[C@@H](P(=O)(O)O)C[C@H]1NC(=N)N
InChIKey: LJEYDJHTXXGLLA-LPWJVIDDSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of oseltamivir-resistant Influenza A virus A/WSN/1933(H1N1) recombinant wild type neuraminidase transfected in HEK293 cells using MUNANA as substrate assessed as release of 4-methylumbelliferone preincubated for 10 mins followed by substrate addition measured after 15 mins by fluorometric assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 348.38, ALogP 0.74, HBA 3, HBD 6, PSA 148.53, QED 0.23
Compound (SMILES): CCOP(=O)(O)[C@@H]1C[C@@H]([C@@H](NC(C)=O)C(CC)CC)[C@H](NC(=N)N)C1
InChIKey: KNIZOAOWVJJQQB-TUVASFSCSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of oseltamivir-resistant Influenza A virus A/WSN/1933(H1N1) recombinant wild type neuraminidase transfected in HEK293 cells using MUNANA as substrate assessed as release of 4-methylumbelliferone preincubated for 10 mins followed by substrate addition measured after 15 mins by fluorometric assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 376.44, ALogP 1.78, HBA 4, HBD 5, PSA 137.53, QED 0.24
Compound (SMILES): CCCCCCOP(=O)(O)[C@@H]1C[C@@H]([C@@H](NC(C)=O)C(CC)CC)[C@H](NC(=N)N)C1
InChIKey: QQOCYKVVEANKGY-MKXGPGLRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of oseltamivir-resistant Influenza A virus A/WSN/1933(H1N1) recombinant wild type neuraminidase transfected in HEK293 cells using MUNANA as substrate assessed as release of 4-methylumbelliferone preincubated for 10 mins followed by substrate addition measured after 15 mins by fluorometric assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 432.55, ALogP 3.34, HBA 4, HBD 5, PSA 137.53, QED 0.13
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CCCN)c2n1
InChIKey: BDKKMMXHTHOEBI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant N-terminal 6-His-tagged PAK1 kinase domain (249 to 545 residues) expressed in Escherichia coli BL21(DE3) assessed as phosphorylation of coumarin labeled FRET peptide substrate at Ser/Thr19 preincubated for 10 mins followed by ATP addition measured after 60 mins by Z'-LYTE assay
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 434.93, ALogP 3.87, HBA 7, HBD 2, PSA 98.72, QED 0.48
Compound (SMILES): CNc1ncc2cc(-c3ccccc3Cl)c(=O)n(CCCN)c2n1
InChIKey: RODBZISOFQSXPY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant N-terminal 6-His-tagged PAK1 kinase domain (249 to 545 residues) expressed in Escherichia coli BL21(DE3) assessed as phosphorylation of coumarin labeled FRET peptide substrate at Ser/Thr19 preincubated for 10 mins followed by ATP addition measured after 60 mins by Z'-LYTE assay
Measurement: Ki = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 343.82, ALogP 2.5, HBA 6, HBD 2, PSA 85.83, QED 0.74
Compound (SMILES): Nc1ccccc1S(=O)(=O)N[N+](=O)[O-]
InChIKey: WIZLLRVIHAXTCY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 217.21, ALogP -0.26, HBA 5, HBD 2, PSA 115.33, QED 0.41
Compound (SMILES): Nc1cccc(S(=O)(=O)N[N+](=O)[O-])c1
InChIKey: XMTHLWDPYBNNFP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 217.21, ALogP -0.26, HBA 5, HBD 2, PSA 115.33, QED 0.41
Compound (SMILES): Nc1ccc(S(=O)(=O)N[N+](=O)[O-])cc1
InChIKey: YGFNUUCMQMZGJV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 8190 nM (pChEMBL 5.090000152587891)
Descriptors: MW 217.21, ALogP -0.26, HBA 5, HBD 2, PSA 115.33, QED 0.41