lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(/C=C/C(=O)NCCC2CCN(Cc3ccccc3)CC2)cc(OC)c1OC
InChIKey: MJIJFTHVGZWODF-MDZDMXLPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase preincubated for 5 mins followed by addition of S-butyrylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 416 nM (pChEMBL 6.380000114440918)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase preincubated for 5 mins followed by addition of S-butyrylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 366.48, ALogP 4.26, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)NCCC1CCN(Cc2ccccc2)CC1
InChIKey: YFJBXYWLXWUNPK-DHZHZOJOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase preincubated for 5 mins followed by addition of S-butyrylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase preincubated for 5 mins followed by addition of S-butyrylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase preincubated for 5 mins followed by addition of S-butyrylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 31900 nM (pChEMBL 4.5)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase preincubated for 5 mins followed by addition of S-butyrylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase preincubated for 5 mins followed by addition of S-butyrylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase preincubated for 5 mins followed by addition of S-butyrylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 53200 nM (pChEMBL 4.269999980926514)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butyrylcholinesterase preincubated for 5 mins followed by addition of S-butyrylthiocholine iodide as substrate measured after 60 to 120 mins by Ellmans method
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 378.47, ALogP 3.15, HBA 4, HBD 2, PSA 69.64, QED 0.57
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 CXCR2 assessed as inhibition of CXCL1-induced neutrophil chemotaxis after 45 mins by calcein-AM dye based plate reader method
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
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 CXCR2 assessed as inhibition of CXCL1-induced neutrophil chemotaxis after 45 mins by calcein-AM dye based plate reader method
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
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 CXCR2 assessed as inhibition of CXCL1-induced neutrophil chemotaxis after 45 mins by calcein-AM dye based plate reader method
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
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 CXCR2 assessed as inhibition of CXCL1-induced neutrophil chemotaxis after 45 mins by calcein-AM dye based plate reader method
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
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 CXCR2 assessed as inhibition of CXCL1-induced neutrophil chemotaxis after 45 mins by calcein-AM dye based plate reader method
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
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 CXCR2 assessed as inhibition of CXCL1-induced neutrophil chemotaxis after 45 mins by calcein-AM dye based plate reader method
Measurement: IC50 = 10 nM (pChEMBL 8)
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 CXCR2 assessed as inhibition of CXCL1-induced neutrophil chemotaxis after 45 mins by calcein-AM dye based plate reader method
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
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 CXCR2 assessed as inhibition of CXCL1-induced neutrophil chemotaxis after 45 mins by calcein-AM dye based plate reader method
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
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 CXCR2 assessed as inhibition of CXCL1-induced neutrophil chemotaxis after 45 mins by calcein-AM dye based plate reader method
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
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 CXCR2 assessed as inhibition of CXCL1-induced neutrophil chemotaxis after 45 mins by calcein-AM dye based plate reader method
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
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 CXCR2 assessed as inhibition of CXCL1-induced neutrophil chemotaxis after 45 mins by calcein-AM dye based plate reader method
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
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 CXCR2 assessed as inhibition of CXCL1-induced neutrophil chemotaxis after 45 mins by calcein-AM dye based plate reader method
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
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 CXCR2 assessed as inhibition of CXCL1-induced neutrophil chemotaxis after 45 mins by calcein-AM dye based plate reader method
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 479.77, ALogP 4.95, HBA 5, HBD 3, PSA 104.73, QED 0.54
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 CXCR2 assessed as inhibition of CXCL1-induced neutrophil chemotaxis after 45 mins by calcein-AM dye based plate reader method
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
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 CXCR2 assessed as inhibition of CXCL1-induced neutrophil chemotaxis after 45 mins by calcein-AM dye based plate reader method
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
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 CXCR2 assessed as inhibition of CXCL1-induced neutrophil chemotaxis after 45 mins by calcein-AM dye based plate reader method
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
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 CXCR2 assessed as inhibition of CXCL1-induced neutrophil chemotaxis after 45 mins by calcein-AM dye based plate reader method
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
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 CXCR2 assessed as inhibition of CXCL1-induced neutrophil chemotaxis after 45 mins by calcein-AM dye based plate reader method
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
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 CXCR2 assessed as inhibition of CXCL1-induced neutrophil chemotaxis after 45 mins by calcein-AM dye based plate reader method
Measurement: IC50 = 100 nM (pChEMBL 7)
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), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-Pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
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), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-Pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
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), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-Pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
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), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-Pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
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), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-Pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 328.5, ALogP 3.28, HBA 3, HBD 1, PSA 26.71, QED 0.92
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 CXCR2 assessed as inhibition of CXCL1-induced neutrophil chemotaxis after 45 mins by calcein-AM dye based plate reader method
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
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 CXCR2 assessed as inhibition of CXCL1-induced neutrophil chemotaxis after 45 mins by calcein-AM dye based plate reader method
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 CXCR2 assessed as inhibition of CXCL1-induced neutrophil chemotaxis after 45 mins by calcein-AM dye based plate reader method
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
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 CXCR2 assessed as inhibition of CXCL1-induced neutrophil chemotaxis after 45 mins by calcein-AM dye based plate reader method
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
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 CXCR2 assessed as inhibition of CXCL1-induced neutrophil chemotaxis after 45 mins by calcein-AM dye based plate reader method
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
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 5 expressed in BL21 (DE3)-R3-BirA cells by isothermal titration calorimetry
Measurement: Kd = 28 nM (pChEMBL 7.550000190734863)
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 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 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 364.38, ALogP -0.29, HBA 4, HBD 7, PSA 168.76, QED 0.18
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 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 = 0.3 nM (pChEMBL 9.520000457763672)
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 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 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 374.42, ALogP 1.9, HBA 4, HBD 5, PSA 137.53, QED 0.24
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CCCN)c2n1
InChIKey: BDKKMMXHTHOEBI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 26300 nM (pChEMBL 4.579999923706055)
Descriptors: MW 434.93, ALogP 3.87, HBA 7, HBD 2, PSA 98.72, QED 0.48
Compound (SMILES): Nc1ccccc1S(=O)(=O)N[N+](=O)[O-]
InChIKey: WIZLLRVIHAXTCY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 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): Nc1cccc(S(=O)(=O)N[N+](=O)[O-])c1
InChIKey: XMTHLWDPYBNNFP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 5110 nM (pChEMBL 5.289999961853027)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 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): CN(C)c1ccc(S(=O)(=O)N[N+](=O)[O-])cc1
InChIKey: MFSGHOZRLKMKMG-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 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 245.26, ALogP 0.22, HBA 5, HBD 1, PSA 92.55, QED 0.6
Compound (SMILES): NCc1ccc(S(=O)(=O)N[N+](=O)[O-])cc1
InChIKey: GMVBBZFOSFCYJM-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 = 5990 nM (pChEMBL 5.21999979019165)
Descriptors: MW 231.23, ALogP -0.38, HBA 5, HBD 2, PSA 115.33, QED 0.54
Compound (SMILES): N#CCNc1ccc(S(=O)(=O)N[N+](=O)[O-])cc1
InChIKey: LIBPNPOWSBINGV-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 256.24, ALogP 0.09, HBA 6, HBD 2, PSA 125.13, QED 0.44
Compound (SMILES): Nc1cc(S(=O)(=O)N[N+](=O)[O-])cc([N+](=O)[O-])c1O
InChIKey: DVGKINRDXAVWFD-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 = 8720 nM (pChEMBL 5.059999942779541)
Descriptors: MW 278.2, ALogP -0.65, HBA 8, HBD 3, PSA 178.7, QED 0.28
Compound (SMILES): Nc1nnc(S(=O)(=O)N[N+](=O)[O-])s1
InChIKey: VPRNNUDKTJTURF-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 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 225.21, ALogP -1.41, HBA 8, HBD 2, PSA 141.11, QED 0.47
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(Cc4ccc(-c5ccccc5)cc4)c4ccccc34)c(=O)n2C1c1ccccc1
InChIKey: UXLHUPGETZEDBZ-NVMPUMLXSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of FAM-labeled Bim BH3 peptide binding to recombinant human N-terminal GST-tagged Bcl-XL (1 to 212 residues) expressed in Escherichia coli BL21(DE3) cells preincubated for 30 mins followed by FAM-labeled Bim BH3 peptide addition measured after 20 mins by fluorescence polarization assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 609.75, ALogP 6.47, HBA 7, HBD 0, PSA 65.59, QED 0.2
Compound (SMILES): CN1CCN(CC(=O)N2N=C3/C(=C/c4ccccc4)CCCC3C2c2ccccc2)CC1
InChIKey: GEMFAWUXUVGGTE-FCDQGJHFSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Binding affinity to wild-type His6-tagged human 15-LOX expressed in Escherichia coli Rosetta DE3 by SPR assay
Measurement: Kd = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 428.58, ALogP 4.06, HBA 4, HBD 0, PSA 39.15, QED 0.74
Compound (SMILES): CC1(C)c2cc(Cl)ccc2N(CCc2nnn[nH]2)c2ccc(Cl)cc21
InChIKey: GQPMJOXQJUGJPG-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95069
Assay: Activation of TREK1 (unknown origin) expressed in HEK293 cells assessed as increase in current density relative to control
Measurement: EC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 374.28, ALogP 4.53, HBA 4, HBD 1, PSA 57.7, QED 0.73
Compound (SMILES): CCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: TXTXUJCZFZSISJ-SVBPBHIXSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in rat kidney mitochondrial membrane after 90 mins by liquid scintillation counting method
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 553.66, ALogP 4.84, HBA 5, HBD 3, PSA 117.36, QED 0.13
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12)C(C)C)C(=O)OC
InChIKey: OJGVAQYHHAIMOZ-RTFZILSDSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in rat kidney mitochondrial membrane after 90 mins by liquid scintillation counting method
Measurement: Ki = 783 nM (pChEMBL 6.110000133514404)
Descriptors: MW 491.59, ALogP 3.86, HBA 5, HBD 3, PSA 117.36, QED 0.23
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12)C(=O)N[C@H](C(=O)OC)[C@@H](C)CC
InChIKey: DSKXIRKCUGRZJR-MQQADFIWSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in rat kidney mitochondrial membrane after 90 mins by liquid scintillation counting method
Measurement: Ki = 1004 nM (pChEMBL 6)
Descriptors: MW 505.62, ALogP 4.25, HBA 5, HBD 3, PSA 117.36, QED 0.2
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12)C(C)C
InChIKey: DMOPRYXQRGZSPH-GMAHTHKFSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in rat kidney mitochondrial membrane after 90 mins by liquid scintillation counting method
Measurement: Ki = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 491.59, ALogP 3.86, HBA 5, HBD 3, PSA 117.36, QED 0.23
Compound (SMILES): CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: QXHBVJGLCMIHJL-UIOOFZCWSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in rat kidney mitochondrial membrane after 90 mins by liquid scintillation counting method
Measurement: Ki = 87.2 nM (pChEMBL 7.059999942779541)
Descriptors: MW 538.65, ALogP 4.02, HBA 4, HBD 4, PSA 120.16, QED 0.17
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12)C(=O)NC
InChIKey: NUROBXGZWIJWJT-OICBGKIFSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in rat kidney mitochondrial membrane after 90 mins by liquid scintillation counting method
Measurement: Ki = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 538.65, ALogP 4.02, HBA 4, HBD 4, PSA 120.16, QED 0.17
Compound (SMILES): Cc1cc(N)nc(CCc2cccnc2)c1
InChIKey: DYLNHZHSDSCRIL-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production measured for 6 mins in presence of tetrahydrobiopterin by hemoglobin capture assay
Measurement: Ki = 706 nM (pChEMBL 6.150000095367432)
Descriptors: MW 213.28, ALogP 2.15, HBA 3, HBD 1, PSA 51.8, QED 0.85
Compound (SMILES): Cc1cc(N)nc(CCc2cncc(N(C)C)c2)c1
InChIKey: SHROCHYCYLADBD-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production measured for 6 mins in presence of tetrahydrobiopterin by hemoglobin capture assay
Measurement: Ki = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 256.35, ALogP 2.22, HBA 4, HBD 1, PSA 55.04, QED 0.91
Compound (SMILES): Cc1cc(N)nc(CCc2cncc(N3CCCCC3)c2)c1
InChIKey: AKRCKJOKFKEMIF-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production measured for 6 mins in presence of tetrahydrobiopterin by hemoglobin capture assay
Measurement: Ki = 1875 nM (pChEMBL 5.730000019073486)
Descriptors: MW 296.42, ALogP 3.14, HBA 4, HBD 1, PSA 55.04, QED 0.94
Compound (SMILES): Cc1cc(N)nc(CCc2cncc(N3CCOCC3)c2)c1
InChIKey: ILLMLHPSAJJCTB-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production measured for 6 mins in presence of tetrahydrobiopterin by hemoglobin capture assay
Measurement: Ki = 862 nM (pChEMBL 6.059999942779541)
Descriptors: MW 298.39, ALogP 1.99, HBA 5, HBD 1, PSA 64.27, QED 0.93
Compound (SMILES): COCCN(C)c1cncc(CCc2cc(C)cc(N)n2)c1
InChIKey: PDIACSYIIWCGFI-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production measured for 6 mins in presence of tetrahydrobiopterin by hemoglobin capture assay
Measurement: Ki = 1768 nM (pChEMBL 5.75)
Descriptors: MW 300.41, ALogP 2.24, HBA 5, HBD 1, PSA 64.27, QED 0.85
Compound (SMILES): COCCCNc1cncc(CCc2cc(C)cc(N)n2)c1
InChIKey: DFYOVMPZILDHIP-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production measured for 6 mins in presence of tetrahydrobiopterin by hemoglobin capture assay
Measurement: Ki = 558 nM (pChEMBL 6.25)
Descriptors: MW 300.41, ALogP 2.6, HBA 5, HBD 2, PSA 73.06, QED 0.73
Compound (SMILES): Cc1cc(N)nc(CCc2cncc(N3CCN(C)CC3)c2)c1
InChIKey: QJETXLUKROHQMG-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production measured for 6 mins in presence of tetrahydrobiopterin by hemoglobin capture assay
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 311.43, ALogP 1.9, HBA 5, HBD 1, PSA 58.28, QED 0.93
Compound (SMILES): Cc1cc(N)nc(CCc2cncc(C3CCN(C)CC3)c2)c1
InChIKey: UTFTUBTWHNJKBO-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production measured for 6 mins in presence of tetrahydrobiopterin by hemoglobin capture assay
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 310.45, ALogP 2.96, HBA 4, HBD 1, PSA 55.04, QED 0.94
Compound (SMILES): CNCCCc1cncc(CCc2cc(C)cc(N)n2)c1
InChIKey: YUXWMCKGSHXUGW-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production measured for 6 mins in presence of tetrahydrobiopterin by hemoglobin capture assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 284.41, ALogP 2.3, HBA 4, HBD 2, PSA 63.83, QED 0.77
Compound (SMILES): Cc1cc(N)nc(CCc2cncc(CCCN(C)C)c2)c1
InChIKey: TUAXAWZDVAYXFN-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production measured for 6 mins in presence of tetrahydrobiopterin by hemoglobin capture assay
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 298.43, ALogP 2.65, HBA 4, HBD 1, PSA 55.04, QED 0.85
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(CNC(=N)N)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: RXTJARVVLVNJNC-OHKUXPBOSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of recombinant human CDK4/cyclin D1 using fluoresceinyl-AhxPro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 15320 nM (pChEMBL 4.820000171661377)
Descriptors: MW 968.13, ALogP -0.55, HBA 10, HBD 13, PSA 370, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(N2CCNCC2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: PTGQMXBBAJPDIZ-PKAIDYEGSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of recombinant human CDK4/cyclin D1 using fluoresceinyl-AhxPro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 23820 nM (pChEMBL 4.619999885559082)
Descriptors: MW 735.93, ALogP 1.33, HBA 8, HBD 9, PSA 230.87, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(CN2CCNCC2)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: IMEWSSLMOWYFKD-VRMBYBHGSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of recombinant human CDK4/cyclin D1 using fluoresceinyl-AhxPro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 12870 nM (pChEMBL 4.889999866485596)
Descriptors: MW 995.2, ALogP -0.12, HBA 11, HBD 11, PSA 323.37, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(CN2CCNCC2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: NKMJBNPKZAWEFD-NKZKHMIMSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of recombinant human CDK4/cyclin D1 using fluoresceinyl-AhxPro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 749.96, ALogP 1.33, HBA 8, HBD 9, PSA 230.87, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)c1ccc(CN2CCNCC2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: XGNKIGWUPOAWNI-YUFMXMPISA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of recombinant human CDK4/cyclin D1 using fluoresceinyl-AhxPro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 51490 nM (pChEMBL 4.289999961853027)
Descriptors: MW 664.85, ALogP 2.08, HBA 7, HBD 6, PSA 168.97, QED 0.15
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(CN2CCN(C)CC2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: JQHXARUONDTYNS-YNUAGZMFSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of recombinant human CDK4/cyclin D1 using fluoresceinyl-AhxPro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 11310 nM (pChEMBL 4.949999809265137)
Descriptors: MW 763.98, ALogP 1.67, HBA 8, HBD 8, PSA 222.08, QED 0.05
Compound (SMILES): CC(C)CC(CC(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(CN2CCNC[C@@H]2C)cc1
InChIKey: MCZSYPRMLIHFTF-OKHDLFTQSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of recombinant human CDK4/cyclin D1 using fluoresceinyl-AhxPro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 677.9, ALogP 1.32, HBA 7, HBD 7, PSA 198.77, QED 0.07
Compound (SMILES): CC(C)CC(CC(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(CN2CCNC[C@H]2C)cc1
InChIKey: MCZSYPRMLIHFTF-DAWFICEKSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of recombinant human CDK4/cyclin D1 using fluoresceinyl-AhxPro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 45450 nM (pChEMBL 4.340000152587891)
Descriptors: MW 677.9, ALogP 1.32, HBA 7, HBD 7, PSA 198.77, QED 0.07
Compound (SMILES): CC(C)CC(CC(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(CN2CCN(C3CCN(C)CC3)CC2)cc1
InChIKey: WZHGXEKLRLLXRU-VDNGAWCISA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of recombinant human CDK4/cyclin D1 using fluoresceinyl-AhxPro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 48890 nM (pChEMBL 4.309999942779541)
Descriptors: MW 761.03, ALogP 1.74, HBA 8, HBD 6, PSA 193.22, QED 0.07
Compound (SMILES): CCN1CCN(Cc2ccc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CC(=O)NC(Cc3ccsc3)C(N)=O)CC(C)C)cc2)CC1
InChIKey: PWLGWEMDKJZRBW-VJPAEBCTSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of recombinant human CDK4/cyclin D1 using fluoresceinyl-AhxPro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 74280 nM (pChEMBL 4.130000114440918)
Descriptors: MW 683.92, ALogP 1.38, HBA 8, HBD 7, PSA 198.77, QED 0.07
Compound (SMILES): CCN1CCN(Cc2ccc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CC(=O)NC(Cc3ccsc3)C(N)=O)CC(C)C)cc2)[C@@H](C)C1
InChIKey: KUWYRRSXPGXTAI-SQDOHCJTSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of recombinant human CDK4/cyclin D1 using fluoresceinyl-AhxPro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 45600 nM (pChEMBL 4.340000152587891)
Descriptors: MW 697.95, ALogP 1.77, HBA 8, HBD 7, PSA 198.77, QED 0.07
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CC=C[C@H]2CN(Cc3ccccc3)C(=O)[C@@H]21
InChIKey: RSPHQZYIDJUMKI-OKYOBFRVSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human POP expressed in Escherichia coli BL21 pre-incubated for 30 mins before ZGP-pNA substrate addition
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 349.43, ALogP 2.35, HBA 3, HBD 0, PSA 64.41, QED 0.79
Compound (SMILES): C[C@@H]1CC[C@H]2[C@@H](CC[C@@H]3C[C@H](OS(=O)(=O)O)CC[C@@]32C)C1.c1ccncc1
InChIKey: LWMIVHAZFANEFE-CUVUCOTOSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of recombinant rat GluN1a/GluN2C co-expressed in HEK293 cells assessed as suppression of glutamate-induced current by patch-clamp method
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 395.57
Compound (SMILES): Cc1cc(OCCOCCNc2ccc([N+](=O)[O-])c3nonc23)ccc1-c1cccc(COc2ccc(CCC(=O)O)c(F)c2)c1
InChIKey: ODFZMHKCJNEZST-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Binding affinity to N-terminal NLUC-tagged FFA1 receptor (unknown origin) expressed in human Flp-In T-REX-293 cell membrane coexpressing mGluR5 incubated for 1 hr by equilibrium BRET assay
Measurement: Kd = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 630.63, ALogP 6.35, HBA 10, HBD 2, PSA 159.08, QED 0.07
Compound (SMILES): O=C(CCC(Cc1ccc(C(=O)O)cc1)C(=O)O)NO
InChIKey: VUDGMYIWOPKVSL-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of recombinant human glutamate carboxypeptidase 2 (44 to 750 residues) overexpressed in Drosophila Schneider S2 cells using [3H]-NAAG/NAAG as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by liquid scintillation counting method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 281.26, ALogP 0.91, HBA 4, HBD 4, PSA 123.93, QED 0.43
Compound (SMILES): COc1ccc2c(Cc3ccccc3)c(-c3ccc(Cl)cc3)c(=O)oc2c1
InChIKey: MSKFMSQRCOUSSM-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human MCF7 cells using [1beta-3H]androstenedione as substrate measured after 1 hr by liquid scintillation counting method
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 376.84, ALogP 5.71, HBA 3, HBD 0, PSA 39.44, QED 0.43
Compound (SMILES): O=C1C(=Cc2ccc(N3CCN(c4ccccc4)CC3)cc2)C(=O)c2ccccc21
InChIKey: XFUAIDJRQHJHQZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 2439 nM (pChEMBL 5.610000133514404)
Descriptors: MW 394.47, ALogP 4.48, HBA 4, HBD 0, PSA 40.62, QED 0.49
Compound (SMILES): O=C1C(=Cc2ccc(N3CCN(c4ccc(F)cc4)CC3)cc2)C(=O)c2ccccc21
InChIKey: XUJJBMZPMLNONI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 412.46, ALogP 4.61, HBA 4, HBD 0, PSA 40.62, QED 0.47
Compound (SMILES): O=C1C(=Cc2ccc(N3CCN(c4ccc(C(F)(F)F)cc4)CC3)cc2)C(=O)c2ccccc21
InChIKey: IBZZAQSQRCIFKW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 462.47, ALogP 5.49, HBA 4, HBD 0, PSA 40.62, QED 0.38
Compound (SMILES): O=C1C(=Cc2ccc(N3CCN(c4ccc(Cl)cc4)CC3)cc2)C(=O)c2ccccc21
InChIKey: GPYAHJUSGKQNLP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 428.92, ALogP 5.13, HBA 4, HBD 0, PSA 40.62, QED 0.43
Compound (SMILES): Cc1ccc(N2CCN(c3ccc(C=C4C(=O)c5ccccc5C4=O)cc3)CC2)cc1
InChIKey: IAJXDQINNGAKBZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 408.5, ALogP 4.78, HBA 4, HBD 0, PSA 40.62, QED 0.46
Compound (SMILES): Cc1ccc(N2CCN(c3ccc(C=C4C(=O)c5ccccc5C4=O)cc3)CC2)c(C)c1
InChIKey: PQFNFRSEXIYWLB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 422.53, ALogP 5.09, HBA 4, HBD 0, PSA 40.62, QED 0.44
Compound (SMILES): O=C1C(=Cc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)C(=O)c2ccccc21
InChIKey: GNGMUNQVTZBDMB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 14210 nM (pChEMBL 4.849999904632568)
Descriptors: MW 422.48, ALogP 4.11, HBA 4, HBD 0, PSA 57.69, QED 0.47
Compound (SMILES): O=C1C(=Cc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)C(=O)c2ccccc21
InChIKey: UXNNBWHSRNIPJN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 412.45, ALogP 3.7, HBA 5, HBD 0, PSA 70.83, QED 0.48
Compound (SMILES): O=C1C(=Cc2ccc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2)C(=O)c2ccccc21
InChIKey: VGNZCNSIYXPDGN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 484.6, ALogP 6.06, HBA 4, HBD 0, PSA 40.62, QED 0.26
Compound (SMILES): O=C1C(=Cc2ccc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)C(=O)c2ccccc21
InChIKey: RQSFKRZXBDSWEE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 452.51, ALogP 4.2, HBA 6, HBD 0, PSA 59.08, QED 0.44
Compound (SMILES): O=C1C(=Cc2ccc(N3CCN(c4ccccn4)CC3)cc2)C(=O)c2ccccc21
InChIKey: KATSAUONYMCTIF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 395.46, ALogP 3.87, HBA 5, HBD 0, PSA 53.51, QED 0.5