lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: ZHRDZRHDSVTLHW-AMEOFWRWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat cortex mu opioid receptor after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 585.71, ALogP 1.58, HBA 6, HBD 5, PSA 167.85, QED 0.2
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCc2ccccc2C1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LLOKGVKDYDMOAK-QPMRDEQLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat cortex mu opioid receptor after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 661.8, ALogP 2.95, HBA 6, HBD 5, PSA 167.85, QED 0.16
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCc2ccccc2C1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZYJLVFQYADOECE-WJMOUIRLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat cortex mu opioid receptor after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 700.84, ALogP 3.43, HBA 6, HBD 6, PSA 183.64, QED 0.12
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCc2ccccc2C1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(N)=O
InChIKey: XXHDQECBMIICAI-ZFXLFDMSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from rat cortex delta opioid receptor after 2.5 hrs by liquid scintillation counting analysis
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 691.83, ALogP 2.31, HBA 7, HBD 6, PSA 188.08, QED 0.12
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCc2ccccc2C1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(N)=O
InChIKey: RIMIBCVRYAMDEW-BWYGESTDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat cortex mu opioid receptor after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 730.87, ALogP 2.79, HBA 7, HBD 7, PSA 203.87, QED 0.1
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCc2ccccc2C1C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WZOVPMNMAHNKMI-XLIIMUKMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from rat cortex delta opioid receptor after 2.5 hrs by liquid scintillation counting analysis
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 691.83, ALogP 2.31, HBA 7, HBD 6, PSA 188.08, QED 0.12
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCc2ccccc2C1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(N)=O
InChIKey: XXHDQECBMIICAI-XLIIMUKMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat cortex mu opioid receptor after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 691.83, ALogP 2.31, HBA 7, HBD 6, PSA 188.08, QED 0.12
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCc2ccccc2C1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CC(N)=O)Cc1ccccc1
InChIKey: DXGQBZMYRUPLTA-RWZLTNLOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat cortex mu opioid receptor after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 675.83, ALogP 3.34, HBA 6, HBD 5, PSA 167.85, QED 0.15
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCc2ccccc2C1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(N)=O)Cc1ccccc1
InChIKey: LGLIWAMCEKIVPO-XXCFNPGJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat cortex mu opioid receptor after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 714.87, ALogP 3.82, HBA 6, HBD 6, PSA 183.64, QED 0.11
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCc2ccccc2C1C(=O)N[C@H](CC(=O)N[C@@H](Cc1ccccc1)C(N)=O)Cc1ccccc1
InChIKey: VUOGPVAGTAOMCX-RWZLTNLOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat cortex mu opioid receptor after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 675.83, ALogP 3.34, HBA 6, HBD 5, PSA 167.85, QED 0.15
Compound (SMILES): COc1cccc(OC)c1[C@@H]1C[C@@H](C)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: GFIGTNGISUKHQE-CJNGLKHVSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: In Vitro Assay: Intracellular Calcium Measurements : In Vitro Assay: Intracellular Calcium Measurements:Chinese hamster ovary (CHO) cells expressing the human orexin-1 receptor and the human orexin-2 receptor, respectively, are grown in culture medium (Ham F-12 with L-Glutamine) containing 300 g/ml G418, 100 U/ml penicillin, 100 g/ml streptomycin and 10% heat inactivated fetal calf serum (FCS). The cells are seeded at 20,000 cells/well into 384-well black clear bottom sterile plates (Greiner). The seeded plates are incubated overnight at 37° C. in 5% CO2. Human orexin-A as an agonist is prepared as 1 mM stock solution in MeOH:water (1:1), diluted in HBSS containing 0.1% bovine serum albumin (BSA), NaHCO3: 0.375 g/l and 20 mM HEPES for use in the assay at a final concentration of 3 nM.Antagonists are prepared as 10 mM stock solution in DMSO, then diluted in 384-well plates using DMSO followed by a transfer of the dilutions into in HBSS containing 0.1% bovine serum albumin (BSA), NaHCO3: 0.375 g/l and 20 mM HEPES. On the day of the assay, 50 μl of staining buffer (HBSS containing 1% FCS, 20 mM HEPES, NaHCO3: 0.375 g/l, 5 mM probenecid (Sigma) and 3 M of the fluorescent calcium indicator fluo-4 AM (1 mM stock solution in DMSO, containing 10% pluronic) is added to each well. The 384-well cell-plates are incubated for 50 min at 37° C. in 5% CO2 followed by equilibration at RT for 30 min before measurement.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 409.4, ALogP 4.71, HBA 4, HBD 0, PSA 48, QED 0.69
Compound (SMILES): COc1cccc(OC)c1[C@@H]1C[C@H](Cl)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: CXIIMWBTYWXFSS-GJZGRUSLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using testosterone as marker substrate
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 429.82, ALogP 4.68, HBA 4, HBD 0, PSA 48, QED 0.63
Compound (SMILES): COc1cccc(OC)c1[C@@H]1C[C@H](F)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: PXNXLOMDHVIHNB-GJZGRUSLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using testosterone as marker substrate
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 413.37, ALogP 4.41, HBA 4, HBD 0, PSA 48, QED 0.66
Compound (SMILES): COc1cccc(OC)c1C1CC(F)(F)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: PLXRFUMPYLQAFR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using testosterone as marker substrate
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 431.36, ALogP 4.71, HBA 4, HBD 0, PSA 48, QED 0.62
Compound (SMILES): COc1cccc(OC)c1[C@@H]1C[C@@H](O)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: QAUTYBBMQXPFIE-LSDHHAIUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using testosterone as marker substrate
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 411.38, ALogP 3.44, HBA 5, HBD 1, PSA 68.23, QED 0.79
Compound (SMILES): COc1cccc(OC)c1[C@@H]1C[C@H](OC)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIKey: AMVUFSYRJVKFEF-YJBOKZPZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using testosterone as marker substrate
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 425.4, ALogP 4.09, HBA 5, HBD 0, PSA 57.23, QED 0.67
Compound (SMILES): COc1cccc(OC)c1C1CCC(=O)N1Cc1ccc2oc3ccccc3c2c1
InChIKey: FHPANOIZEGWXAC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using testosterone as marker substrate
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 401.46, ALogP 5.47, HBA 4, HBD 0, PSA 51.91, QED 0.45
Compound (SMILES): COc1cccc(OC)c1[C@@H]1C[C@H](F)C(=O)N1Cc1ccc2oc3ccccc3c2c1
InChIKey: WDQKCMWGNYOTEG-OALUTQOASA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 419.45, ALogP 5.41, HBA 4, HBD 0, PSA 51.91, QED 0.43
Compound (SMILES): COc1cccc(OC)c1[C@@H]1C[C@@H](O)C(=O)N1Cc1ccc2oc3ccccc3c2c1
InChIKey: FIAZRNWKETVBOU-RBUKOAKNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using testosterone as marker substrate
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 417.46, ALogP 4.44, HBA 5, HBD 1, PSA 72.14, QED 0.52
Compound (SMILES): COc1cccc(F)c1[C@@H]1C[C@H](F)C(=O)N1Cc1ccc2oc3ccccc3c2c1
InChIKey: YLZAYQGWWQGQAW-OALUTQOASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using testosterone as marker substrate
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 407.42, ALogP 5.55, HBA 3, HBD 0, PSA 42.68, QED 0.45
Compound (SMILES): COc1cccc(F)c1C1C[C@@H](O)C(=O)N1Cc1ccc2oc3ccccc3c2c1
InChIKey: WPUHSUHTXPVKAB-MUMRKEEXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using testosterone as marker substrate
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 405.43, ALogP 4.57, HBA 4, HBD 1, PSA 62.91, QED 0.54
Compound (SMILES): COc1cccc(F)c1[C@@H]1C[C@@H](O)C(=O)N1Cc1ccc2oc3ccccc3c2c1
InChIKey: WPUHSUHTXPVKAB-RBUKOAKNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using testosterone as marker substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 405.43, ALogP 4.57, HBA 4, HBD 1, PSA 62.91, QED 0.54
Compound (SMILES): C/C(=N\O)c1cc(-c2ccc(O)cc2)ccc1O
InChIKey: JFJKNDANYYIWDV-OQLLNIDSSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha in human MCF7 cells assessed as progesterone receptor endogenous genes activation after 24 hrs by qPCR
Measurement: EC50 = 83.8 nM (pChEMBL 7.079999923706055)
Descriptors: MW 243.26, ALogP 2.96, HBA 4, HBD 3, PSA 73.05, QED 0.43
Compound (SMILES): C/C(=N\O)c1cc(-c2ccc(O)c(F)c2)ccc1O
InChIKey: VYJNYSBKIQUCBW-LZYBPNLTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha in human MCF7 cells assessed as progesterone receptor endogenous genes activation after 24 hrs by qPCR
Measurement: EC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 261.25, ALogP 3.1, HBA 4, HBD 3, PSA 73.05, QED 0.44
Compound (SMILES): Cc1[nH]c2ncnc(-c3ccc(NC(=O)Nc4cccc(C(=O)NC(C)C)c4)cc3)c2c1C
InChIKey: JYIXNUGPDHTKQF-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human ROCK1 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK peptide substrate, ATP and [gamma33P]ATP
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 442.52, ALogP 5.02, HBA 4, HBD 4, PSA 111.8, QED 0.35
Compound (SMILES): Cc1c[nH]c2ncnc(-c3ccc(NC(=O)Nc4cccc(C(=O)NC(C)C)c4)c(F)c3)c12
InChIKey: RQNWXGYUSGVYME-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human ROCK1 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK peptide substrate, ATP and [gamma33P]ATP
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 446.49, ALogP 4.85, HBA 4, HBD 4, PSA 111.8, QED 0.35
Compound (SMILES): Cc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCO)c4ccccc4)cc3)c12
InChIKey: WQAGVQVBDHOHRD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human ROCK1 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK peptide substrate, ATP and [gamma33P]ATP
Measurement: IC50 = 5536 nM (pChEMBL 5.260000228881836)
Descriptors: MW 387.44, ALogP 3.96, HBA 4, HBD 3, PSA 94.14, QED 0.48
Compound (SMILES): Cc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCO)c4ccc(F)cc4)cc3)c12
InChIKey: FCMRBYJIHLJQSI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human ROCK1 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK peptide substrate, ATP and [gamma33P]ATP
Measurement: IC50 = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 405.43, ALogP 4.1, HBA 4, HBD 3, PSA 94.14, QED 0.47
Compound (SMILES): Cc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCO)c4ccccc4Cl)cc3)c12
InChIKey: ZYMWDMDUXLTZON-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human ROCK1 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK peptide substrate, ATP and [gamma33P]ATP
Measurement: IC50 = 4390 nM (pChEMBL 5.360000133514404)
Descriptors: MW 421.89, ALogP 4.62, HBA 4, HBD 3, PSA 94.14, QED 0.44
Compound (SMILES): Cc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCO)c4cccc(Cl)c4)cc3)c12
InChIKey: VUTKLNPFXCDBAP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human ROCK1 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK peptide substrate, ATP and [gamma33P]ATP
Measurement: IC50 = 15050 nM (pChEMBL 4.820000171661377)
Descriptors: MW 421.89, ALogP 4.62, HBA 4, HBD 3, PSA 94.14, QED 0.44
Compound (SMILES): Cc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCO)c4ccc(Cl)cc4)cc3)c12
InChIKey: JCTYQNFVGRNXDM-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human ROCK1 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK peptide substrate, ATP and [gamma33P]ATP
Measurement: IC50 = 5915 nM (pChEMBL 5.230000019073486)
Descriptors: MW 421.89, ALogP 4.62, HBA 4, HBD 3, PSA 94.14, QED 0.44
Compound (SMILES): Cc1ccc(N(CCO)C(=O)Nc2ccc(-c3ncnc4[nH]cc(C)c34)cc2)cc1
InChIKey: ORBGUTWDZNLYOS-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human ROCK1 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK peptide substrate, ATP and [gamma33P]ATP
Measurement: IC50 = 7628 nM (pChEMBL 5.119999885559082)
Descriptors: MW 401.47, ALogP 4.27, HBA 4, HBD 3, PSA 94.14, QED 0.47
Compound (SMILES): COc1cccc(N(CCO)C(=O)Nc2ccc(-c3ncnc4[nH]cc(C)c34)cc2)c1
InChIKey: PNAOPOALRFDVMT-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human ROCK1 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK peptide substrate, ATP and [gamma33P]ATP
Measurement: IC50 = 4317 nM (pChEMBL 5.369999885559082)
Descriptors: MW 417.47, ALogP 3.97, HBA 5, HBD 3, PSA 103.37, QED 0.44
Compound (SMILES): COc1ccc(N(CCO)C(=O)Nc2ccc(-c3ncnc4[nH]cc(C)c34)cc2)cc1
InChIKey: AIEHRBYQUAJZPW-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human ROCK1 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK peptide substrate, ATP and [gamma33P]ATP
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 417.47, ALogP 3.97, HBA 5, HBD 3, PSA 103.37, QED 0.44
Compound (SMILES): COc1ccc(N(CCN(C)C)C(=O)Nc2ccc(-c3ncnc4[nH]cc(C)c34)cc2)cc1
InChIKey: IFMNGABKTBLAQL-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of human LIMK1 (321 to 647 residues) expressed in Sf9 cells using dextrin as substrate incubated for 30 mins by micro-scintillation fluid method
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 444.54, ALogP 4.54, HBA 5, HBD 2, PSA 86.38, QED 0.44
Compound (SMILES): Cc1[nH]c2ncnc(-c3ccc(NC(=O)N(CCO)c4ccc(Cl)cc4)c(F)c3)c2c1C
InChIKey: MJLIEEBUGOUWCS-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P53669
Assay: Inhibition of Limk1 in rat A7r5 cells assessed as reduction in cofilin phosphorylation by Western blot method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 453.91, ALogP 5.07, HBA 4, HBD 3, PSA 94.14, QED 0.39
Compound (SMILES): Cc1[nH]c2ncnc(-c3ccc(NC(=O)N(CCN(C)C)c4ccc(Cl)cc4)c(F)c3)c2c1C
InChIKey: QDUKHGDUOWEEHN-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P53669
Assay: Inhibition of Limk1 in rat A7r5 cells assessed as reduction in cofilin phosphorylation by Western blot method
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 480.98, ALogP 5.63, HBA 4, HBD 2, PSA 77.15, QED 0.37
Compound (SMILES): COCCN(C(=O)Nc1ccc(-c2ncnc3[nH]c(C)c(C)c23)cc1F)c1ccc(Cl)cc1
InChIKey: OBXKCXDQQXDOSZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human JNK3 using ATF2 substrate, ATP and [gamma33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.93, ALogP 5.72, HBA 4, HBD 2, PSA 83.14, QED 0.38
Compound (SMILES): CC(C)CNc1nccn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12
InChIKey: QTOFVYOMOKYCEQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 2 mM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 349.44, ALogP 3.36, HBA 5, HBD 2, PSA 71.32, QED 0.72
Compound (SMILES): CC(C)Nc1nccn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12
InChIKey: AAWLWBPMILFOPZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 2 mM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 335.41, ALogP 3.11, HBA 5, HBD 2, PSA 71.32, QED 0.75
Compound (SMILES): O=C(NC1CC1)c1ccc(-c2cnc3c(NCc4ccccc4)nccn23)cc1
InChIKey: AISQWISHTMSJFQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 2 mM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 383.46, ALogP 3.9, HBA 5, HBD 2, PSA 71.32, QED 0.53
Compound (SMILES): O=C(NC1CC1)c1ccc(-c2cnc3c(NCc4cccs4)nccn23)cc1
InChIKey: YUHKXKGPLTYXSO-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 2 mM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 561 nM (pChEMBL 6.25)
Descriptors: MW 389.48, ALogP 3.96, HBA 6, HBD 2, PSA 71.32, QED 0.52
Compound (SMILES): COc1nc(-c2ccnc(NC(=O)C3CC3)c2)sc1C(N)=O
InChIKey: CYADPSMQNARVII-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 1 min followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 318.36, ALogP 1.66, HBA 6, HBD 2, PSA 107.2, QED 0.87
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@@H](C(N)=O)c2ccccc2)N=C(c2ccccc2)c2ccccc21
InChIKey: DPJSWEWXBIYMHC-VIICAESSSA-N
Target: Neurogenic locus notch homolog protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04721
Assay: Inhibition of Notch2 intracellular domain fragment transfected in human HeLa cells co-transfected with CBF1-PGL3 luciferase reporter vector by transactivation assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 536.55, ALogP 4.17, HBA 4, HBD 2, PSA 104.86, QED 0.45
Compound (SMILES): C(#Cc1ncn2c1COc1ccccc1-2)c1ccccc1
InChIKey: GZHRZQIKHYTBFX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 272.31, ALogP 3.16, HBA 3, HBD 0, PSA 27.05, QED 0.59
Compound (SMILES): Cc1nc(C#Cc2ccnc(Cl)c2)c(C)n1-c1ccc(OC(F)(F)F)cc1
InChIKey: GOHCTCOGYKAJLZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 391.78, ALogP 4.84, HBA 4, HBD 0, PSA 39.94, QED 0.46
Compound (SMILES): Cc1nc(C#Cc2ccnc(Cl)c2)c(C)n1-c1ccc(F)cc1F
InChIKey: OHTNGFRHJDYZSO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 343.76, ALogP 4.22, HBA 3, HBD 0, PSA 30.71, QED 0.49
Compound (SMILES): CSc1cccc(NC(=O)CCc2c(C)nc3c4cccnc4nn3c2C)c1
InChIKey: UNCZUEUPSJKHGB-UHFFFAOYSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of purified human Pank3 using d-[1-14C]pantothenate as substrate after 10 mins by radiochemical enzyme assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 391.5, ALogP 4.19, HBA 6, HBD 1, PSA 72.18, QED 0.52
Compound (SMILES): Cn1cc2c(C(N)=O)nc(N)nc2n1
InChIKey: QQMHEWIMZJDRPV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 192.18, ALogP -0.96, HBA 6, HBD 2, PSA 112.71, QED 0.6
Compound (SMILES): CC(C)n1cc2c(C(N)=O)nc(N)nc2n1
InChIKey: RAVXYIJUKCPXFE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells by Top Count analysis
Measurement: Ki = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 220.24, ALogP 0.09, HBA 6, HBD 2, PSA 112.71, QED 0.74
Compound (SMILES): CC(C)(C)Cn1cc2c(C(N)=O)nc(N)nc2n1
InChIKey: YGMQDUZRDGVRKY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells by Top Count analysis
Measurement: Ki > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 248.29, ALogP 0.55, HBA 6, HBD 2, PSA 112.71, QED 0.81
Compound (SMILES): NC(=O)c1nc(N)nc2nn(CCc3ccccc3)cc12
InChIKey: XHQCEONSIXZRNZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells by Top Count analysis
Measurement: Ki = 40200 nM (pChEMBL 4.400000095367432)
Descriptors: MW 282.31, ALogP 0.75, HBA 6, HBD 2, PSA 112.71, QED 0.73
Compound (SMILES): CCOC(=O)c1nc(N)nc2nn(C)cc12
InChIKey: NZZYUVRHXWKSFB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells by Top Count analysis
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 221.22, ALogP 0.12, HBA 7, HBD 1, PSA 95.92, QED 0.72
Compound (SMILES): CCOC(=O)c1nc(N)nc2nn(C(C)C)cc12
InChIKey: BCFHRMXGMCOZQX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells by Top Count analysis
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 249.27, ALogP 1.17, HBA 7, HBD 1, PSA 95.92, QED 0.82
Compound (SMILES): CCOC(=O)c1nc(N)nc2nn(CC(C)(C)C)cc12
InChIKey: XHQGCSWKZBZAKF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells by Top Count analysis
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 277.33, ALogP 1.63, HBA 7, HBD 1, PSA 95.92, QED 0.86
Compound (SMILES): CCOC(=O)c1nc(N)nc2nn(CCc3ccccc3)cc12
InChIKey: RQLOGUYSNDTKSC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells by Top Count analysis
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 311.35, ALogP 1.83, HBA 7, HBD 1, PSA 95.92, QED 0.72
Compound (SMILES): CCOC(=O)c1nc(NC(=O)c2ccccc2)nc2nn(C)cc12
InChIKey: KDWOXEFIHWAUCY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells by Top Count analysis
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 325.33, ALogP 1.79, HBA 7, HBD 1, PSA 99, QED 0.73
Compound (SMILES): CCOC(=O)c1nc(NC(=O)c2ccc(F)cc2)nc2nn(C)cc12
InChIKey: DHKBACQAIALRLB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells by Top Count analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 343.32, ALogP 1.93, HBA 7, HBD 1, PSA 99, QED 0.73
Compound (SMILES): CCOC(=O)c1nc(NC(=O)c2ccc(C(F)(F)F)cc2)nc2nn(C)cc12
InChIKey: CTTSAMREDVDOSI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells by Top Count analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 393.33, ALogP 2.81, HBA 7, HBD 1, PSA 99, QED 0.68
Compound (SMILES): CCOC(=O)c1nc(NC(=O)c2ccc(C)cc2)nc2nn(C)cc12
InChIKey: VUAMPWLAFDHKGW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells by Top Count analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 339.36, ALogP 2.1, HBA 7, HBD 1, PSA 99, QED 0.73
Compound (SMILES): CCOC(=O)c1nc(NC(=O)c2ccccc2)nc2nn(C(C)C)cc12
InChIKey: GLPSECISKLWDKC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells by Top Count analysis
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 353.38, ALogP 2.84, HBA 7, HBD 1, PSA 99, QED 0.71
Compound (SMILES): CCOC(=O)c1nc(NC(=O)c2ccc(F)cc2)nc2nn(C(C)C)cc12
InChIKey: ZXGTVMAAMPCTLC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells by Top Count analysis
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 371.37, ALogP 2.98, HBA 7, HBD 1, PSA 99, QED 0.69
Compound (SMILES): CCOC(=O)c1nc(NC(=O)c2ccc(C(F)(F)F)cc2)nc2nn(C(C)C)cc12
InChIKey: DAPFYERABRZDPB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells by Top Count analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 421.38, ALogP 3.86, HBA 7, HBD 1, PSA 99, QED 0.63
Compound (SMILES): CCOC(=O)c1nc(NC(=O)c2ccc(C)cc2)nc2nn(C(C)C)cc12
InChIKey: AISSNBLVMLYLSU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells by Top Count analysis
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 367.41, ALogP 3.14, HBA 7, HBD 1, PSA 99, QED 0.7
Compound (SMILES): CCOC(=O)c1nc(NC(=O)c2ccc(F)cc2)nc2nn(CC(C)(C)C)cc12
InChIKey: AOHCYMLALZJVBO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells by Top Count analysis
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 399.43, ALogP 3.44, HBA 7, HBD 1, PSA 99, QED 0.66
Compound (SMILES): CCOC(=O)c1nc(NC(=O)c2ccccc2)nc2nn(CCc3ccccc3)cc12
InChIKey: ZMXALNKHFSUKBU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells by Top Count analysis
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 415.45, ALogP 3.5, HBA 7, HBD 1, PSA 99, QED 0.46
Compound (SMILES): CCOC(=O)c1nc(NC(=O)c2ccc(F)cc2)nc2nn(CCc3ccccc3)cc12
InChIKey: KQSCJZWDLXEZDH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells by Top Count analysis
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 433.44, ALogP 3.64, HBA 7, HBD 1, PSA 99, QED 0.45
Compound (SMILES): CCOC(=O)c1nc(NC(=O)c2ccc(C(F)(F)F)cc2)nc2nn(CCc3ccccc3)cc12
InChIKey: RMRWXGUDLHYZCL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells by Top Count analysis
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 483.45, ALogP 4.52, HBA 7, HBD 1, PSA 99, QED 0.39
Compound (SMILES): CCOC(=O)c1nc(NC(=O)c2ccc(C)cc2)nc2nn(CCc3ccccc3)cc12
InChIKey: MBWUIIRHOAOLNU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells by Top Count analysis
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 429.48, ALogP 3.81, HBA 7, HBD 1, PSA 99, QED 0.45
Compound (SMILES): CCOC(=O)c1nc(NC(=O)c2ccc(Br)cc2)nc2nn(CCc3ccccc3)cc12
InChIKey: QBYMRAMFCKTLGT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells by Top Count analysis
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 494.35, ALogP 4.26, HBA 7, HBD 1, PSA 99, QED 0.39
Compound (SMILES): CCOC(=O)c1nc(NC(=O)c2ccc(Cl)c(Cl)c2)nc2nn(CCc3ccccc3)cc12
InChIKey: BRUPAVPYJVJQSG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells by Top Count analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 484.34, ALogP 4.8, HBA 7, HBD 1, PSA 99, QED 0.38
Compound (SMILES): CCOC(=O)c1nc(N(C(=O)c2ccccc2)C(=O)c2ccccc2)nc2nn(C)cc12
InChIKey: BOYCMKKNTHYKDC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 429.44, ALogP 3.03, HBA 8, HBD 0, PSA 107.28, QED 0.35
Compound (SMILES): CCOC(=O)c1nc(N(C(=O)c2ccc(Br)cc2)C(=O)c2ccc(Br)cc2)nc2nn(C)cc12
InChIKey: CHJWVVPHWBGCQC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 587.23, ALogP 4.55, HBA 8, HBD 0, PSA 107.28, QED 0.25
Compound (SMILES): CCOC(=O)c1nc(N(C(=O)c2ccc(F)c(F)c2)C(=O)c2ccc(F)c(F)c2)nc2nn(C)cc12
InChIKey: ADGRDHUYXHCLRB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 501.4, ALogP 3.58, HBA 8, HBD 0, PSA 107.28, QED 0.23
Compound (SMILES): CCOC(=O)c1nc(N(C(=O)c2ccccc2)C(=O)c2ccccc2)nc2nn(C(C)C)cc12
InChIKey: SOXQZCFEPUSJJH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 457.49, ALogP 4.07, HBA 8, HBD 0, PSA 107.28, QED 0.32
Compound (SMILES): CCOC(=O)c1nc(N(C(=O)c2ccccc2)C(=O)c2ccccc2)nc2nn(CCc3ccccc3)cc12
InChIKey: BVRMDLWLOZEBBY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 519.56, ALogP 4.73, HBA 8, HBD 0, PSA 107.28, QED 0.22
Compound (SMILES): CCOC(=O)c1nc(NC(=O)Cc2ccccc2)nc2nn(C)cc12
InChIKey: CBIKXNIYOMAPLP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 339.36, ALogP 1.72, HBA 7, HBD 1, PSA 99, QED 0.71
Compound (SMILES): CCOC(=O)c1nc(NC(=O)Cc2ccccc2)nc2nn(C(C)C)cc12
InChIKey: FLHSYICCYQGDKC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 367.41, ALogP 2.77, HBA 7, HBD 1, PSA 99, QED 0.67
Compound (SMILES): CCOC(=O)c1nc(NC(=O)Cc2ccccc2)nc2nn(CC(C)(C)C)cc12
InChIKey: AXPXRNSBQIHZMC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 395.46, ALogP 3.23, HBA 7, HBD 1, PSA 99, QED 0.64
Compound (SMILES): CCOC(=O)c1nc(NC(=O)Cc2ccccc2)nc2nn(CCc3ccccc3)cc12
InChIKey: PHOWAELZHWRVOO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 429.48, ALogP 3.43, HBA 7, HBD 1, PSA 99, QED 0.43
Compound (SMILES): COc1ccc2c(c1)c(=O)c1ccccc1n2Cc1cn(Cc2ccc(Cl)cc2)nn1
InChIKey: JNLXCPCVQJMBHE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum butylcholinesterase using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 430.9, ALogP 4.5, HBA 6, HBD 0, PSA 61.94, QED 0.38
Compound (SMILES): O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CS(=O)(=O)C/C1=C\c1ccc([N+](=O)[O-])cc1
InChIKey: SSAMIOWVUGBIJK-KAVGSWPWSA-N
Target: Ubl carboxyl-terminal hydrolase 18 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UMW8
Assay: Inhibition of recombinant human USP18 (16 to 372 aa) expressed in Sf9 cells using ISG15-AMC as substrate preincubated for 30 mins before substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 33230 nM (pChEMBL 4.480000019073486)
Descriptors: MW 414.4, ALogP 2.97, HBA 7, HBD 0, PSA 137.49, QED 0.43
Compound (SMILES): C[C@H]1COCCN1c1cc(C2(S(=O)(=O)C3CC3)CC2)nc(-c2ccc(NC(=S)NCCO)cc2)n1
InChIKey: JWGVUDPAMQEIJU-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta (unknown origin) using biotinylated PIP2 as substrate
Measurement: IC50 = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 517.68, ALogP 2.21, HBA 8, HBD 3, PSA 116.68, QED 0.45
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(CS(C)(=O)=O)cc(N3CCOCC3)n2)cc1
InChIKey: SQABLTLUVYXNAO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (unknown origin) using biotinylated PIP2 as substrate
Measurement: IC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 419.51, ALogP 1.67, HBA 7, HBD 2, PSA 113.52, QED 0.73
Compound (SMILES): CCCCCOc1c(OC)ccc2cc(C(=O)NCc3ccc4c(c3)OCO4)c(=O)oc12
InChIKey: HZWTWWBWQVRNNN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor (unknown origin)
Measurement: Ki = 0.0869 nM (pChEMBL 10.0600004196167)
Descriptors: MW 439.46, ALogP 4.03, HBA 7, HBD 1, PSA 96.23, QED 0.4
Compound (SMILES): Cc1c(N2C3CCC2CC(C)(O)C3)ccc(C#N)c1Cl
InChIKey: OUEODVPKPRQETQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]R1881 from pSG5-tagged human androgen receptor expressed in COS1 cells assessed as relative binding inhibition
Measurement: IC50 = 2.11 nM (pChEMBL 8.680000305175781)
Descriptors: MW 290.79, ALogP 3.4, HBA 3, HBD 1, PSA 47.26, QED 0.86
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCNc1c3c(nc4ccccc14)CCCC3)O2
InChIKey: GYSSCMBLUIEVHL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 6 mins before substrate addition by Ellman's method
Measurement: IC50 = 41.3 nM (pChEMBL 7.380000114440918)
Descriptors: MW 473.62, ALogP 5.06, HBA 5, HBD 3, PSA 83.48, QED 0.45
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCCCNc1c3c(nc4ccccc14)CCCC3)O2
InChIKey: AGELYORQPXWSGA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 6 mins before substrate addition by Ellman's method
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 501.67, ALogP 5.84, HBA 5, HBD 3, PSA 83.48, QED 0.35
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCCCCNc1c3c(nc4ccccc14)CCCC3)O2
InChIKey: IDTWGEUFPVJYSJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 6 mins before substrate addition by Ellman's method
Measurement: IC50 = 35.4 nM (pChEMBL 7.449999809265137)
Descriptors: MW 515.7, ALogP 6.23, HBA 5, HBD 3, PSA 83.48, QED 0.31
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCCCCCNc1c3c(nc4ccccc14)CCCC3)O2
InChIKey: ATFSKIZVJOMGAR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 6 mins before substrate addition by Ellman's method
Measurement: IC50 = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 529.73, ALogP 6.62, HBA 5, HBD 3, PSA 83.48, QED 0.27
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCCCCCCNc1c3c(nc4ccccc14)CCCC3)O2
InChIKey: GYANWDNIKGBQDN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 6 mins before substrate addition by Ellman's method
Measurement: IC50 = 61.7 nM (pChEMBL 7.210000038146973)
Descriptors: MW 543.75, ALogP 7.01, HBA 5, HBD 3, PSA 83.48, QED 0.24
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCCCCCCCNc1c3c(nc4ccccc14)CCCC3)O2
InChIKey: HELQVBTZKVKAPS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 6 mins before substrate addition by Ellman's method
Measurement: IC50 = 150.5 nM (pChEMBL 6.820000171661377)
Descriptors: MW 557.78, ALogP 7.4, HBA 5, HBD 3, PSA 83.48, QED 0.21
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCCCCCCCCCNc1c3c(nc4ccccc14)CCCC3)O2
InChIKey: HEGWZHATVPIKRD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 6 mins before substrate addition by Ellman's method
Measurement: IC50 = 386.9 nM (pChEMBL 6.409999847412109)
Descriptors: MW 585.83, ALogP 8.18, HBA 5, HBD 3, PSA 83.48, QED 0.18
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2CCCc1ccccc1
InChIKey: WPXMEOBILYVKBC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of GLP (unknown origin)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 399.45, ALogP 4.62, HBA 4, HBD 2, PSA 84.22, QED 0.47
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc4c(c3)OCCO4)nc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: PHHBPZAKJMTXPV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 in human PRC2 complex using S-adenosylmethionine and biotinylated histone peptides as substrate
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 473.53, ALogP 3.69, HBA 7, HBD 2, PSA 111.13, QED 0.46
Compound (SMILES): CCC(CC)n1ccc2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(C#N)cc21
InChIKey: PFHDWRIVDDIFRP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of N-terminal FLAG tagged full-length human EZH2 expressed in baculovirus infected Sf9 cells using H3K27 as substrate in presence of SAM
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 390.49, ALogP 4.11, HBA 4, HBD 2, PSA 90.68, QED 0.66
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc2c1cnn2C(C)C
InChIKey: DPJNKUOXBZSZAI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92800
Assay: Affinity Phenotypic Cellular interaction (Immunofluorescence in-cell Western (inhibition of H3K27 methylation in MCF10A cells)) EUB0000209b EZH1
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 569.75, ALogP 5.09, HBA 7, HBD 2, PSA 99.15, QED 0.29
Compound (SMILES): CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: NSQSAUGJQHDYNO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using biotinylated nucleosome, H3K27me3 activator and [3H]-SAM incubated for 60 mins by top-count based method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 572.75, ALogP 4.73, HBA 6, HBD 2, PSA 86.9, QED 0.39
Compound (SMILES): O=C([C@@H](Cc1cccc(C(F)(F)F)c1)NS(=O)(=O)c1cc(F)c2c(c1)CCNC2)N1CCCC1
InChIKey: JCKGSPAAPQRPBW-OAQYLSRUSA-N
Target: Histone-lysine N-methyltransferase SETD7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTS6
Assay: Binding affinity to biotinylated SETD7 (unknown origin) assessed as dissociation constant in presence of SAM in flow and wash buffer by SPR analysis
Measurement: Kd = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 499.53, ALogP 3, HBA 4, HBD 2, PSA 78.51, QED 0.6
Compound (SMILES): Cc1cn(CCN2CCN(c3ccccc3-c3cc(C#N)cc(C(=O)NCCCN4CCCC4)c3)CC2)c2ccccc12
InChIKey: PNYRDVBFYVDJJI-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) using p53(361-380) peptide as a substrate incubated for 1 hr by scintillation proximity assay
Measurement: IC50 < 15 nM (pChEMBL 7.823999881744385)
Descriptors: MW 574.77, ALogP 5.53, HBA 6, HBD 1, PSA 67.54, QED 0.25
Compound (SMILES): CCCN[C@@H](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ZDIZXAAADLAUDS-GTAFEMJLSA-N
Target: Histone-lysine N-methyltransferase SETD7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTS6
Assay: Inhibition of full-length human SETD7 using histamine H3 (1 to 21) as substrate assessed as transfer of [3H]-Me of [3H-Me]-SAM to peptide substrate after 3 hrs by scintillation counting analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 423.47, ALogP -1.02, HBA 11, HBD 6, PSA 194.66, QED 0.27
Compound (SMILES): CC(C)N(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@H]1C[C@@H](CCc2nc3cc(C(C)(C)C)ccc3[nH]2)C1
InChIKey: LXFOLMYKSYSZQS-LURJZOHASA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Competitive inhibition of recombinant human DOT1L using adenosine/deazaadenosine as substrate and SAM cofactor
Measurement: Ki < 0.07 nM (pChEMBL 10.154999732971191)
Descriptors: MW 562.72, ALogP 3.32, HBA 10, HBD 4, PSA 151.23, QED 0.25
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NCCCCCCCCCCCCN2C(=O)c3ccccc3C2=O)cc1
InChIKey: PWZDNWLBUVGUCZ-UHFFFAOYSA-N
Target: DNMT3A2/3L complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UJW3
Assay: Inhibition of His6-tagged human recombinant DNMT3A/DNMT3L expressed in insect Sf9 cells assessed as reduction in DNA methyltransferase activity using 5'-biotinylated 45-bp unmethylated or hemimethylated oligonucleotide substrates and [3H]-AdoMet by liquid scintillation counting method
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 548.77, ALogP 6.37, HBA 5, HBD 2, PSA 81.75, QED 0.15
Compound (SMILES): Cc1c(O)cc2c(c1C)O[C@](C)(CCCC(C)C)CC2
InChIKey: SCNSHILDSGKNOX-GOSISDBHSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Binding affinity to GST-tagged PH domain of PDK1 (unknown origin) by surface Plasmon resonance spectroscopy
Measurement: Kd = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 276.42, ALogP 4.92, HBA 2, HBD 1, PSA 29.46, QED 0.85
Compound (SMILES): Cc1c(S(N)(=O)=O)cc2c(c1C)OC(C)(CCCC(C)C)CC2
InChIKey: BWIXYHYMTKUOAF-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Binding affinity to GST-tagged PH domain of PDK1 (unknown origin) by surface Plasmon resonance spectroscopy
Measurement: Kd = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 339.5, ALogP 3.86, HBA 3, HBD 1, PSA 69.39, QED 0.89
Compound (SMILES): CC(C)CCCC1(C)CCc2cc(S(N)(=O)=O)cc(Br)c2O1
InChIKey: YACZRABAKIZYHW-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Binding affinity to GST-tagged PH domain of PDK1 (unknown origin) by surface Plasmon resonance spectroscopy
Measurement: Kd = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 390.34, ALogP 4.01, HBA 3, HBD 1, PSA 69.39, QED 0.83