lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(COc1cccc(Cl)c1)Nc1nc2ccccc2c(=O)s1
InChIKey: CIQHHSCFGBYAIB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 346.8, ALogP 3.33, HBA 5, HBD 1, PSA 68.29, QED 0.79
Compound (SMILES): COc1cccc(/C=C/C(=O)Nc2nc3ccccc3c(=O)s2)c1
InChIKey: GKNGOLCROAILJV-MDZDMXLPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 338.39, ALogP 3.32, HBA 5, HBD 1, PSA 68.29, QED 0.74
Compound (SMILES): O=C(/C=C/c1cccc(Cl)c1)Nc1nc2ccccc2c(=O)s1
InChIKey: JLBHAAHMHBHDFS-CMDGGOBGSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatal membranes after 30 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 342.81, ALogP 3.96, HBA 4, HBD 1, PSA 59.06, QED 0.73
Compound (SMILES): COc1cccc(C#CC(=O)Nc2nc3ccccc3c(=O)s2)c1
InChIKey: LPEUVWWGKXQKNC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatal membranes after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 336.37, ALogP 2.66, HBA 5, HBD 1, PSA 68.29, QED 0.73
Compound (SMILES): O=C(CCCc1ccccc1)Nc1nc2ccccc2c(=O)s1
InChIKey: QMBOZLGNPMVERZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 324.4, ALogP 3.62, HBA 4, HBD 1, PSA 59.06, QED 0.78
Compound (SMILES): COc1cccc(CCCC(=O)Nc2nc3ccccc3c(=O)s2)c1
InChIKey: SHLPQUHKONZOAE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 354.43, ALogP 3.63, HBA 5, HBD 1, PSA 68.29, QED 0.73
Compound (SMILES): O=C(CCCc1cccc(Cl)c1)Nc1nc2ccccc2c(=O)s1
InChIKey: HNPMZWFOPYYMAH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatal membranes after 30 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 358.85, ALogP 4.27, HBA 4, HBD 1, PSA 59.06, QED 0.74
Compound (SMILES): O=C(CCCc1ccc(Cl)c(Cl)c1)Nc1nc2ccccc2c(=O)s1
InChIKey: PASYOYBOSIYDEU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 393.3, ALogP 4.92, HBA 4, HBD 1, PSA 59.06, QED 0.67
Compound (SMILES): O=C(C/C=C/c1ccccc1)Nc1nc2ccccc2c(=O)s1
InChIKey: BOVKXVYCLYUDJU-RMKNXTFCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 822 nM (pChEMBL 6.079999923706055)
Descriptors: MW 322.39, ALogP 3.7, HBA 4, HBD 1, PSA 59.06, QED 0.8
Compound (SMILES): COc1cccc(/C=C/CC(=O)Nc2nc3ccccc3c(=O)s2)c1
InChIKey: LBUAUZQZSWNSDK-FNORWQNLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 352.42, ALogP 3.71, HBA 5, HBD 1, PSA 68.29, QED 0.76
Compound (SMILES): O=C(C/C=C/c1cccc(Cl)c1)Nc1nc2ccccc2c(=O)s1
InChIKey: VFVRYMSPQLJZMY-GQCTYLIASA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatal membranes after 30 mins by liquid scintillation counting analysis
Measurement: Ki >= 10000 nM (pChEMBL 5)
Descriptors: MW 356.83, ALogP 4.35, HBA 4, HBD 1, PSA 59.06, QED 0.76
Compound (SMILES): O=C(C/C=C/c1ccc(Cl)c(Cl)c1)Nc1nc2ccccc2c(=O)s1
InChIKey: ZKUGUZINKMZKQP-ONEGZZNKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki >= 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 391.28, ALogP 5.01, HBA 4, HBD 1, PSA 59.06, QED 0.68
Compound (SMILES): CCN(Cc1cccnc1)C(=O)CN(c1ccc(OC)nc1)S(=O)(=O)c1ccccc1C
InChIKey: KJPHTXTWFHVJIG-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1 receptor (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.55, ALogP 3.04, HBA 6, HBD 0, PSA 92.7, QED 0.49
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccccc5C(F)(F)F)c5ccccc5c4=O)cc3F)ccnc2cc1OCCCN1CCCC1
InChIKey: FDCKDXZISZRERO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 727.72, ALogP 8.01, HBA 9, HBD 1, PSA 107.81, QED 0.11
Compound (SMILES): CC1(C)CC=C(c2ccccc2)c2cc(/C=C/c3ccc(C(=O)O)cc3)ccc21
InChIKey: VUODRPPTYLBGFM-CMDGGOBGSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Antagonist activity at human RAR-gamma transfected in human HeLa cells co-transfected with RARE-CAT reporter gene assessed as inhibition of ATRA-induced CAT expression measured after 24 hrs by transactivation competition assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 380.49, ALogP 6.67, HBA 1, HBD 1, PSA 37.3, QED 0.51
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIKey: MTHMMXFBHKGAAI-LBPRGKRZSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Enzymatic Assay: Enzyme activities were determined kinetically in a final volume of 200 μl for 10 minutes at 37° C. by measuring the initial velocities of pNA release (405 nm) from the substrate using a Spectramax plus microtiterplate reader (Molecular devices). One unit of enzyme activity was defined as the amount of enzyme that catalyzes the release of 1 μmol pNA from the substrate per minute under assay conditions. The chromogenic substrate Gly-Pro-p-nitroanilide (100 μmol/l) was used at pH 8.3 for DPP IV, Lys-Ala-p-nitroanilide (1 mmol/l) at pH 5.5 for DPP II, Ala-Pro-p-nitroanilide (300 μmol/l) at pH 7.4 for DPP9 and Ala-Pro-p-nitroanilide (2 mmol/l) at pH 7.4 for FAP activity measurement. To evaluate the endopeptidase activity of FAP and the influence of inhibitors thereon, Z-Gly-Pro-AMC and Z-Gly-Pro-p-nitroanilide were used at a final concentration of 300 and 100 μmol/l, respectively. The substrate concentrations were chosen around the Km value obtained under the assay conditions used. Buffer compositions for the DPP assays were reported before in the purification articles−vide supra. The FAP assay buffer consisted of 50 mM Tris pH7.4 containing 100 mmol/l NaCl and 0.1 mg/ml bovine serum albumin. The PREP activity was measured as described by Brandt et al. using the chromogenic substrate Z-Gly-Pro-p-nitroanilide (0.25 mmol/l) at pH 7.5 in the presence of 10 mmol/l DTT. Test compounds were dissolved and diluted in DMSO (final concentration DMSO during assay 5% v/v) except for FAP where dilution of the inhibitor was done in water. Inhibitors are pre-incubated with the enzyme for 15 min at 37° C. before starting the assay by the addition of substrate. The concentration of enzyme and of inhibitor during the preincubation is double of the final concentration during activity measurement.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.34, ALogP 1.48, HBA 4, HBD 1, PSA 86.09, QED 0.93
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2cccc(Br)c12
InChIKey: XTSDSKNXFWPJCS-NSHDSACASA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of mouse recombinant FAP expressed in HEK293 cells using Ala-Pro-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 387.24, ALogP 2.24, HBA 4, HBD 1, PSA 86.09, QED 0.88
Compound (SMILES): O=C(CNS(=O)(=O)c1ccccc1)NO
InChIKey: QTUCHEGSWFEUBW-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Binding affinity to MMP12 (unknown origin)
Measurement: Kd = 61.1 nM (pChEMBL 7.210000038146973)
Descriptors: MW 230.25, ALogP -0.53, HBA 4, HBD 3, PSA 95.5, QED 0.48
Compound (SMILES): O=C1c2oc(-c3ccc(Cl)cc3)cc2Cc2cc(N3CCNCC3)ccc2N1Cc1ccccc1-c1cccnc1
InChIKey: WCQPZKBEGJASRO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Inhibition of MST2 (unknown origin)
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 561.09, ALogP 6.82, HBA 5, HBD 1, PSA 61.61, QED 0.26
Compound (SMILES): c1cc(N2CCOCC2)ccc1-c1cnc2c(-c3cn[nH]c3)cnn2c1
InChIKey: WCDLCPLAAKUJNY-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of ALK1 (unknown origin)
Measurement: IC50 = 42.1 nM (pChEMBL 7.380000114440918)
Descriptors: MW 346.39, ALogP 2.62, HBA 6, HBD 1, PSA 71.34, QED 0.62
Compound (SMILES): c1ccc2c(-c3cnn4cc(-c5ccc(N6CCOCC6)cc5)cnc34)ccnc2c1
InChIKey: SZVLDZCYMADNPG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 5330 nM (pChEMBL 5.269999980926514)
Descriptors: MW 407.48, ALogP 4.45, HBA 6, HBD 0, PSA 55.55, QED 0.44
Compound (SMILES): c1cc(N2CCNCC2)ccc1-c1cnc2c(-c3cn[nH]c3)cnn2c1
InChIKey: WMTXIPYJYDISKM-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13873
Assay: Inhibition of BMPR2 (unknown origin)
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 345.41, ALogP 2.2, HBA 6, HBD 2, PSA 74.14, QED 0.6
Compound (SMILES): c1cc(-c2cnn3cc(-c4ccc(N5CCNCC5)cc4)cnc23)c2cccnc2c1
InChIKey: BBDGBGOVJPEFBT-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Inhibition of ALK3 (unknown origin)
Measurement: IC50 = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 406.49, ALogP 4.02, HBA 6, HBD 1, PSA 58.35, QED 0.49
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(-c5ccnc6ccccc56)cnn4c3)cc2)CC1
InChIKey: XBGWAKUQSRNWMA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 420.52, ALogP 4.36, HBA 6, HBD 0, PSA 49.56, QED 0.43
Compound (SMILES): CC(C)Oc1ccc(-c2cnc3c(-c4ccnc5ccccc45)cnn3c2)cc1
InChIKey: JMIFGARJSWXZSH-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of ALK1 (unknown origin)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 380.45, ALogP 5.4, HBA 5, HBD 0, PSA 52.31, QED 0.42
Compound (SMILES): COc1ccc(-c2cnc3c(-c4cn[nH]c4)cnn3c2)cc1
InChIKey: IIYOBXCNRFSCBH-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Inhibition of ALK3 (unknown origin)
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 291.31, ALogP 2.79, HBA 5, HBD 1, PSA 68.1, QED 0.63
Compound (SMILES): COc1ccc(C#Cc2ccc(C(=O)N3CCC[C@@H](O)C3)c(F)c2)cc1
InChIKey: QBCRLDPMQHPGIM-QGZVFWFLSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor transfected in human TREX cells assessed as inhibition of glutamate-induced calcium mobilization after 2.5 mins
Measurement: IC50 = 593 nM (pChEMBL 6.230000019073486)
Descriptors: MW 353.39, ALogP 2.83, HBA 3, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CC(=O)O)CCN(C(=O)c2cccc3ccccc23)C1
InChIKey: GEZZLXQCQXBMNF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK293 cells assessed as inhibition of PGD2-induced calcium flux after 5 mins by FLIPR assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 398.46, ALogP 4.39, HBA 3, HBD 1, PSA 62.54, QED 0.56
Compound (SMILES): O=C(O)Cn1c2c(c3cc(C(F)(F)F)ccc31)CN(C(=O)c1cccc3ccccc13)CC2
InChIKey: DFVBLFJUHBOAGA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from recombinant human CRTH2 receptor expressed in HEK293 cell membranes after 90 mins by scintillation counting analysis in presence of human serum albumin
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 452.43, ALogP 5.1, HBA 3, HBD 1, PSA 62.54, QED 0.47
Compound (SMILES): O=C(O)Cn1c2c(c3cc(F)cc(Cl)c31)CN(C(=O)c1cccc3ccccc13)CC2
InChIKey: WDQRLTKGVOVSCZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from recombinant human CRTH2 receptor expressed in HEK293 cell membranes after 90 mins by scintillation counting analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 436.87, ALogP 4.87, HBA 3, HBD 1, PSA 62.54, QED 0.5
Compound (SMILES): O=C(O)Cn1c2c(c3cc(F)ccc31)CN(C(=O)Cc1cccc3ccccc13)CC2
InChIKey: OMXKUEXZCQUFSZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK293 cells assessed as inhibition of PGD2/forskolin-induced intracellular cAMP production after 20 mins by ELISA
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 416.45, ALogP 4.15, HBA 3, HBD 1, PSA 62.54, QED 0.54
Compound (SMILES): O=C(O)Cn1c2c(c3cc(F)ccc31)CN(C(=O)Cc1c[nH]c3ccccc13)CC2
InChIKey: VUKXPPCLOKSGNR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as midazolam-1'-hydroxylation by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 405.43, ALogP 3.47, HBA 3, HBD 2, PSA 78.33, QED 0.55
Compound (SMILES): O=C(O)Cn1c2c(c3cc(F)ccc31)CN(C(=O)CCc1cccc3ccccc13)CC2
InChIKey: HBXJDSAOTZJQAG-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK293 cells assessed as inhibition of PGD2-induced calcium flux after 5 mins by FLIPR assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 430.48, ALogP 4.54, HBA 3, HBD 1, PSA 62.54, QED 0.51
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)N3CCc4c(c5ccccc5n4CC(=O)O)C3)cc2)cc1
InChIKey: PJEVQOJEJXZQAR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK293 cells assessed as inhibition of PGD2-induced calcium flux after 5 mins by FLIPR assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 438.53, ALogP 5.15, HBA 3, HBD 1, PSA 62.54, QED 0.47
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)N3CCc4c(c5cccc(Cl)c5n4CC(=O)O)C3)cc2)cc1
InChIKey: UFMGJYNRGIGTIF-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human prostanoid TP2 receptor expressed in HEK293 cells assessed as inhibition of calcium flux after 30 to 40 mins by FLIPR assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 472.97, ALogP 5.81, HBA 3, HBD 1, PSA 62.54, QED 0.4
Compound (SMILES): O=C(O)Cn1c2c(c3ccccc31)CN(C(=O)c1ccccc1)CC2
InChIKey: MTLOUGLEHWJVAT-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTH2 receptor in human eosinophils assessed as inhibition of PGD2-induced cell shape change incubated for 1 hr prior to PGD2 induction measured after 5 mins by FACS flow cytometric analysis in presence of human plasma
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 334.38, ALogP 2.92, HBA 3, HBD 1, PSA 62.54, QED 0.8
Compound (SMILES): COc1ccc2c(c1)c1c(n2CC(=O)O)CCN(C(=O)c2ccccc2)C1
InChIKey: JCYDUAGFTWKEMN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from recombinant human prostanoid EP4 receptor expressed in HEK293 cell membranes after 90 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.4, ALogP 2.93, HBA 4, HBD 1, PSA 71.77, QED 0.77
Compound (SMILES): CC(C)c1ccc2c(c1)c1c(n2CC(=O)O)CCN(C(=O)c2ccccc2)C1
InChIKey: GILPFRBHUUZGDZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from recombinant human prostanoid EP4 receptor expressed in HEK293 cell membranes after 90 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.46, ALogP 4.05, HBA 3, HBD 1, PSA 62.54, QED 0.75
Compound (SMILES): O=C(O)Cn1c2c(c3ccccc31)CN(C(=O)C1CCCCC1)CC2
InChIKey: MWALGAXFBJFLOX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Antagonist activity at ovine COX-1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.42, ALogP 3.19, HBA 3, HBD 1, PSA 62.54, QED 0.93
Compound (SMILES): O=C(O)Cn1c2c(c3cc(F)ccc31)CN(C(=O)c1cccs1)CC2
InChIKey: VXAZUHZNPMCSLD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes assessed as dextromethorphan O-demethylation by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 358.39, ALogP 3.13, HBA 4, HBD 1, PSA 62.54, QED 0.78
Compound (SMILES): O=C(O)Cn1c2c(c3ccccc31)CN(C(=O)c1cccc(Cl)c1)CC2
InChIKey: LINXGADXFCBIBN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes assessed as diclofenac 4'-hydroxylation by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 368.82, ALogP 3.58, HBA 3, HBD 1, PSA 62.54, QED 0.77
Compound (SMILES): O=C(O)Cn1c2c(c3cc(F)ccc31)CN(C(=O)c1cccc(Cl)c1)CC2
InChIKey: JMYRYCOGQOEXOC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from recombinant human CRTH2 receptor expressed in HEK293 cell membranes after 90 mins by scintillation counting analysis in presence of human serum albumin
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 386.81, ALogP 3.72, HBA 3, HBD 1, PSA 62.54, QED 0.75
Compound (SMILES): O=C(O)Cn1c2c(c3cc(F)cc(Cl)c31)CN(C(=O)c1cccc(Cl)c1)CC2
InChIKey: PVCHZSUUQQWRNF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from recombinant human CRTH2 receptor expressed in HEK293 cell membranes after 90 mins by scintillation counting analysis in presence of human serum albumin
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 421.25, ALogP 4.37, HBA 3, HBD 1, PSA 62.54, QED 0.68
Compound (SMILES): O=C(O)Cn1c2c(c3ccccc31)CN(C(=O)c1cccc3ccccc13)CC2
InChIKey: NVIBILUEGHHNNI-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK293 cells assessed as inhibition of PGD2/forskolin-induced intracellular cAMP production after 20 mins by ELISA
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 384.44, ALogP 4.08, HBA 3, HBD 1, PSA 62.54, QED 0.58
Compound (SMILES): O=C(O)Cn1c2c(c3cc(Cl)ccc31)CN(C(=O)c1cccc3ccccc13)CC2
InChIKey: ULKXLZPONKIBOQ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from recombinant human CRTH2 receptor expressed in HEK293 cell membranes after 90 mins by scintillation counting analysis in presence of human serum albumin
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 418.88, ALogP 4.73, HBA 3, HBD 1, PSA 62.54, QED 0.52
Compound (SMILES): O=C(O)Cn1c2c(c3cc(F)ccc31)CN(C(=O)c1cccc3ccccc13)CC2
InChIKey: IHAXLPDVOWLUOS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK293 cells assessed as inhibition of PGD2/forskolin-induced intracellular cAMP production after 20 mins by ELISA
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 402.43, ALogP 4.22, HBA 3, HBD 1, PSA 62.54, QED 0.56
Compound (SMILES): OC1C=CC(Cc2ccccc2)=CN1O
InChIKey: DPMFXHXIAGAGNR-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant in human HT1080 cells assessed as reduction in D2HG production incubated for 48 hrs by HPLC-MS method
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 203.24, ALogP 1.69, HBA 3, HBD 2, PSA 43.7, QED 0.77
Compound (SMILES): Cc1cc(Cc2ccccc2)n(O)c(=O)c1
InChIKey: AVLZAVSZOAQKRC-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant wildtype IDH1 (unknown origin) expressed in Escherichia coli BL21(DE3) pLysS cells using DL-isocitrste as substrate assessed as DL-isocitrate conversion to 2OG incubated for 60 mins in presence of NADPH by spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 215.25, ALogP 1.98, HBA 3, HBD 1, PSA 42.23, QED 0.78
Compound (SMILES): Cc1cc(Cc2ccc(O)cc2)n(O)c(=O)c1
InChIKey: ABLXOGHWKHJQAM-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant IDH1 R132C mutant (unknown origin) expressed in Escherichia coli BL21 using alpha-ketoglutarate as substrate incubated for 5 mins prior to substrate addition measured every 30 secs
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 231.25, ALogP 1.69, HBA 4, HBD 2, PSA 62.46, QED 0.77
Compound (SMILES): O=c1cccc(Cc2ccccc2)n1O
InChIKey: VSEFGEXKMSLHPO-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant IDH1 R132H mutant (unknown origin) expressed in Escherichia coli BL21 using alpha-ketoglutarate as substrate incubated for 5 mins prior to substrate addition measured every 30 secs
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 201.22, ALogP 1.68, HBA 3, HBD 1, PSA 42.23, QED 0.75
Compound (SMILES): COc1ccc(O[C@@H](CC(C)C)[C@H]2CCNC2)c(C)n1
InChIKey: SNNRWIBSGBMYRF-ZFWWWQNUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 278.4, ALogP 2.8, HBA 4, HBD 1, PSA 43.38, QED 0.87
Compound (SMILES): COc1ccc(O[C@@H](CC(C)C)[C@H]2CCNC2)c(C)n1.O=C(O)C(O)C(O)C(=O)O
InChIKey: LTFSJEXVJFCDEL-SLHAJLBXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT transfected in HEK293 cells after 3 hrs by Wallac counting analysis
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 278.4, ALogP 2.8, HBA 4, HBD 1, PSA 43.38, QED 0.87
Compound (SMILES): CC/C(=C(/c1ccc(O)cc1)c1ccc(OCCN)cc1)c1ccccc1
InChIKey: YCQBLTPGQSYLHD-WCWDXBQESA-N
Target: Cytochrome P450 3A5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20815
Assay: Inhibition of human recombinant CYP3A5 assessed as metabolism of 7-benzyloxy-4-trifluoromethylcoumarin to HFC after 30 mins by fluorescence assay
Measurement: Ki = 829 nM (pChEMBL 6.079999923706055)
Descriptors: MW 359.47, ALogP 5.1, HBA 3, HBD 2, PSA 55.48, QED 0.58
Compound (SMILES): N#CCc1ccccc1C#Cc1ccc(CCC(=O)O)c(F)c1
InChIKey: KIZUBVPJNPVIIN-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor transfected in human 1321N1 cells by calcium mobilization assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 307.32, ALogP 3.31, HBA 2, HBD 1, PSA 61.09, QED 0.88
Compound (SMILES): CCC[C@H](Oc1cc(C)c(-n2cc(C(F)(F)F)cn2)c(C)c1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: IBDYYOQKQCCSDP-QFIPXVFZSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: C5AR1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.52, ALogP 5.63, HBA 5, HBD 2, PSA 93.45, QED 0.37
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc(NC(=O)Nc2cccnc2Oc2ccccc2C(C)(C)C)c(F)c1
InChIKey: MDNZIGDKCDGDNH-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Binding affinity to human P2Y1 receptor
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 512.63, ALogP 7.68, HBA 4, HBD 2, PSA 66.49, QED 0.27
Compound (SMILES): O=C(O)[C@H]1CCCC[C@H]1C(=O)N1CCc2ccccc2[C@H]1CN1C(=O)c2ccccc2C1=O
InChIKey: LNENLABLFGGAFF-BHIFYINESA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of fluorescent labelled Nrf2 peptide ligand binding to human Keap1 (321 to 609 residues) expressed in Escherichia coli BL21 DE3 pLysS incubated for 1 hr by fluorescence polarisation assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 446.5, ALogP 3.3, HBA 4, HBD 1, PSA 94.99, QED 0.73
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2)nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)[nH]c1=O
InChIKey: AHYCTVUVTZKPOE-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant carboxy-terminal his-tagged LDHB (1 to 333) expressed in insect cells using pyruvate as substrate after 10 mins by UV endpoint analysis
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 475.94, ALogP 2.34, HBA 7, HBD 3, PSA 158.8, QED 0.36
Compound (SMILES): N#Cc1c(-c2ccccc2)nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)[nH]c1=O
InChIKey: AVLZXGPNSNUAOM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 29.2 nM (pChEMBL 7.539999961853027)
Descriptors: MW 441.49, ALogP 1.69, HBA 7, HBD 3, PSA 158.8, QED 0.39
Compound (SMILES): CC(Sc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: JDIGFAGHWNBGPU-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal his-tagged LDHA (1 to 331) expressed in Escherichia coli using pyruvate as substrate after 10 mins by UV endpoint analysis
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 489.97, ALogP 2.73, HBA 7, HBD 3, PSA 158.8, QED 0.35
Compound (SMILES): CC(Sc1nc(-c2ccc(Cl)c(Cl)c2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: YDJOCTZRWDYNJT-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal his-tagged LDHA (1 to 331) expressed in Escherichia coli using pyruvate as substrate after 10 mins by UV endpoint analysis
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 524.41, ALogP 3.38, HBA 7, HBD 3, PSA 158.8, QED 0.33
Compound (SMILES): CC(Sc1nc(-c2ccc(Cl)c(F)c2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: DGPLKIFFYFAJEC-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal his-tagged LDHA (1 to 331) expressed in Escherichia coli using pyruvate as substrate after 10 mins by UV endpoint analysis
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 507.96, ALogP 2.87, HBA 7, HBD 3, PSA 158.8, QED 0.34
Compound (SMILES): CCC(Sc1nc(-c2cccc(OC)c2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: DLDDCGAZVYQHHN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 6 hrs at 4 degC measured for 10 to 100 secs by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 499.57, ALogP 2.47, HBA 8, HBD 3, PSA 168.03, QED 0.31
Compound (SMILES): N#Cc1cnccc1COc1cnc(N2CCN(C(=O)OCC(F)(F)F)CC2)nc1
InChIKey: VXEVEBMHWZDNOF-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 overexpressed in HEK293S cells assessed as change in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 698 nM (pChEMBL 6.159999847412109)
Descriptors: MW 422.37, ALogP 2.14, HBA 8, HBD 0, PSA 104.47, QED 0.72
Compound (SMILES): N#Cc1cnccc1COc1cnc(N2CC3CCC(C2)N3C(=O)OCC(F)(F)F)nc1
InChIKey: SFQBQYYGWHSCJC-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 overexpressed in HEK293S cells assessed as change in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 448.41, ALogP 2.67, HBA 8, HBD 0, PSA 104.47, QED 0.69
Compound (SMILES): Cc1ccc2nc(NC(=O)CCCc3ccccc3)sc(=O)c2c1
InChIKey: VQQSHXDVKOUEBL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 98.3 nM (pChEMBL 7.010000228881836)
Descriptors: MW 338.43, ALogP 3.93, HBA 4, HBD 1, PSA 59.06, QED 0.77
Compound (SMILES): O=C(CCCc1ccccc1)Nc1nc2cc(Cl)ccc2c(=O)s1
InChIKey: FWNYCNZFSIUYOA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 64.4 nM (pChEMBL 7.190000057220459)
Descriptors: MW 358.85, ALogP 4.27, HBA 4, HBD 1, PSA 59.06, QED 0.74
Compound (SMILES): O=C(CCCc1ccccc1)Nc1nc2sccc2c(=O)s1
InChIKey: IYRBFSDYGUWBKM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatal membranes after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 693 nM (pChEMBL 6.159999847412109)
Descriptors: MW 330.43, ALogP 3.68, HBA 5, HBD 1, PSA 59.06, QED 0.78
Compound (SMILES): COc1cccc(/C=C/C(=O)Nc2nc3ccccc3c(=O)s2)c1
InChIKey: GKNGOLCROAILJV-MDZDMXLPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatal membranes after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 338.39, ALogP 3.32, HBA 5, HBD 1, PSA 68.29, QED 0.74
Compound (SMILES): O=C(/C=C/c1cccc(Cl)c1)Nc1nc2ccccc2c(=O)s1
InChIKey: JLBHAAHMHBHDFS-CMDGGOBGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki >= 10000 nM (pChEMBL 5)
Descriptors: MW 342.81, ALogP 3.96, HBA 4, HBD 1, PSA 59.06, QED 0.73
Compound (SMILES): COc1cccc(C#CC(=O)Nc2nc3ccccc3c(=O)s2)c1
InChIKey: LPEUVWWGKXQKNC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 336.37, ALogP 2.66, HBA 5, HBD 1, PSA 68.29, QED 0.73
Compound (SMILES): O=C(CCCc1ccccc1)Nc1nc2ccccc2c(=O)s1
InChIKey: QMBOZLGNPMVERZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatal membranes after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 324.4, ALogP 3.62, HBA 4, HBD 1, PSA 59.06, QED 0.78
Compound (SMILES): COc1cccc(CCCC(=O)Nc2nc3ccccc3c(=O)s2)c1
InChIKey: SHLPQUHKONZOAE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatal membranes after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 558 nM (pChEMBL 6.25)
Descriptors: MW 354.43, ALogP 3.63, HBA 5, HBD 1, PSA 68.29, QED 0.73
Compound (SMILES): O=C(CCCc1cccc(Cl)c1)Nc1nc2ccccc2c(=O)s1
InChIKey: HNPMZWFOPYYMAH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 898 nM (pChEMBL 6.050000190734863)
Descriptors: MW 358.85, ALogP 4.27, HBA 4, HBD 1, PSA 59.06, QED 0.74
Compound (SMILES): O=C(C/C=C/c1ccccc1)Nc1nc2ccccc2c(=O)s1
InChIKey: BOVKXVYCLYUDJU-RMKNXTFCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatal membranes after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 814 nM (pChEMBL 6.090000152587891)
Descriptors: MW 322.39, ALogP 3.7, HBA 4, HBD 1, PSA 59.06, QED 0.8
Compound (SMILES): COc1cccc(/C=C/CC(=O)Nc2nc3ccccc3c(=O)s2)c1
InChIKey: LBUAUZQZSWNSDK-FNORWQNLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatal membranes after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 317 nM (pChEMBL 6.5)
Descriptors: MW 352.42, ALogP 3.71, HBA 5, HBD 1, PSA 68.29, QED 0.76
Compound (SMILES): O=C(C/C=C/c1cccc(Cl)c1)Nc1nc2ccccc2c(=O)s1
InChIKey: VFVRYMSPQLJZMY-GQCTYLIASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 356.83, ALogP 4.35, HBA 4, HBD 1, PSA 59.06, QED 0.76
Compound (SMILES): CCN(Cc1cccnc1)C(=O)CN(c1ccc(OC)nc1)S(=O)(=O)c1ccccc1C
InChIKey: KJPHTXTWFHVJIG-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at OX2 receptor (unknown origin)
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 454.55, ALogP 3.04, HBA 6, HBD 0, PSA 92.7, QED 0.49
Compound (SMILES): CC1(C)CC=C(c2ccccc2)c2cc(/C=C/c3ccc(C(=O)O)cc3)ccc21
InChIKey: VUODRPPTYLBGFM-CMDGGOBGSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Antagonist activity at GAL-tagged RAR-alpha (unknown origin) transfected in human HeLa cells co-transfected with DR5G-tk-CAT reporter gene assessed as inhibition of T-RA-induced CAT expression measured after 24 hrs by transactivation assay
Measurement: IC50 ~ 10 nM (pChEMBL 8)
Descriptors: MW 380.49, ALogP 6.67, HBA 1, HBD 1, PSA 37.3, QED 0.51
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIKey: MTHMMXFBHKGAAI-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Enzymatic Assay: Enzyme activities were determined kinetically in a final volume of 200 μl for 10 minutes at 37° C. by measuring the initial velocities of pNA release (405 nm) from the substrate using a Spectramax plus microtiterplate reader (Molecular devices). One unit of enzyme activity was defined as the amount of enzyme that catalyzes the release of 1 μmol pNA from the substrate per minute under assay conditions. The chromogenic substrate Gly-Pro-p-nitroanilide (100 μmol/l) was used at pH 8.3 for DPP IV, Lys-Ala-p-nitroanilide (1 mmol/l) at pH 5.5 for DPP II, Ala-Pro-p-nitroanilide (300 μmol/l) at pH 7.4 for DPP9 and Ala-Pro-p-nitroanilide (2 mmol/l) at pH 7.4 for FAP activity measurement. To evaluate the endopeptidase activity of FAP and the influence of inhibitors thereon, Z-Gly-Pro-AMC and Z-Gly-Pro-p-nitroanilide were used at a final concentration of 300 and 100 μmol/l, respectively. The substrate concentrations were chosen around the Km value obtained under the assay conditions used. Buffer compositions for the DPP assays were reported before in the purification articles−vide supra. The FAP assay buffer consisted of 50 mM Tris pH7.4 containing 100 mmol/l NaCl and 0.1 mg/ml bovine serum albumin. The PREP activity was measured as described by Brandt et al. using the chromogenic substrate Z-Gly-Pro-p-nitroanilide (0.25 mmol/l) at pH 7.5 in the presence of 10 mmol/l DTT. Test compounds were dissolved and diluted in DMSO (final concentration DMSO during assay 5% v/v) except for FAP where dilution of the inhibitor was done in water. Inhibitors are pre-incubated with the enzyme for 15 min at 37° C. before starting the assay by the addition of substrate. The concentration of enzyme and of inhibitor during the preincubation is double of the final concentration during activity measurement.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.34, ALogP 1.48, HBA 4, HBD 1, PSA 86.09, QED 0.93
Compound (SMILES): O=C1c2oc(-c3ccc(Cl)cc3)cc2Cc2cc(N3CCNCC3)ccc2N1Cc1ccccc1-c1cccnc1
InChIKey: WCQPZKBEGJASRO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin)
Measurement: IC50 > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 561.09, ALogP 6.82, HBA 5, HBD 1, PSA 61.61, QED 0.26
Compound (SMILES): c1cc(N2CCOCC2)ccc1-c1cnc2c(-c3cn[nH]c3)cnn2c1
InChIKey: WCDLCPLAAKUJNY-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase subunit beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y478
Assay: Inhibition of AMPK (unknown origin)
Measurement: IC50 = 39.9 nM (pChEMBL 7.400000095367432)
Descriptors: MW 346.39, ALogP 2.62, HBA 6, HBD 1, PSA 71.34, QED 0.62
Compound (SMILES): c1ccc2c(-c3cnn4cc(-c5ccc(N6CCOCC6)cc5)cnc34)ccnc2c1
InChIKey: SZVLDZCYMADNPG-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13873
Assay: Inhibition of BMPR2 (unknown origin)
Measurement: IC50 = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 407.48, ALogP 4.45, HBA 6, HBD 0, PSA 55.55, QED 0.44
Compound (SMILES): c1cc(N2CCNCC2)ccc1-c1cnc2c(-c3cn[nH]c3)cnn2c1
InChIKey: WMTXIPYJYDISKM-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Inhibition of ALK3 (unknown origin)
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 345.41, ALogP 2.2, HBA 6, HBD 2, PSA 74.14, QED 0.6
Compound (SMILES): c1cc(-c2cnn3cc(-c4ccc(N5CCNCC5)cc4)cnc23)c2cccnc2c1
InChIKey: BBDGBGOVJPEFBT-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of TGFBR2 (unknown origin)
Measurement: IC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 406.49, ALogP 4.02, HBA 6, HBD 1, PSA 58.35, QED 0.49
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(-c5ccnc6ccccc56)cnn4c3)cc2)CC1
InChIKey: XBGWAKUQSRNWMA-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase subunit beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y478
Assay: Inhibition of AMPK (unknown origin)
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 420.52, ALogP 4.36, HBA 6, HBD 0, PSA 49.56, QED 0.43
Compound (SMILES): COc1ccc(-c2cnc3c(-c4cn[nH]c4)cnn3c2)cc1
InChIKey: IIYOBXCNRFSCBH-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13873
Assay: Inhibition of BMPR2 (unknown origin)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 291.31, ALogP 2.79, HBA 5, HBD 1, PSA 68.1, QED 0.63
Compound (SMILES): COc1ccc(C#Cc2ccc(C(=O)N3CCC[C@@H](O)C3)c(F)c2)cc1
InChIKey: QBCRLDPMQHPGIM-QGZVFWFLSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor transfected in human TREX cells assessed as inhibition of glutamate-induced calcium mobilization after 2.5 mins
Measurement: IC50 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 353.39, ALogP 2.83, HBA 3, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CC(=O)O)CCN(C(=O)c2cccc3ccccc23)C1
InChIKey: GEZZLXQCQXBMNF-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human prostanoid TP2 receptor expressed in HEK293 cells assessed as inhibition of calcium flux after 30 to 40 mins by FLIPR assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 398.46, ALogP 4.39, HBA 3, HBD 1, PSA 62.54, QED 0.56
Compound (SMILES): O=C(O)Cn1c2c(c3cc(C(F)(F)F)ccc31)CN(C(=O)c1cccc3ccccc13)CC2
InChIKey: DFVBLFJUHBOAGA-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human prostanoid TP2 receptor expressed in HEK293 cells assessed as inhibition of calcium flux after 30 to 40 mins by FLIPR assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 452.43, ALogP 5.1, HBA 3, HBD 1, PSA 62.54, QED 0.47
Compound (SMILES): O=C(O)Cn1c2c(c3cc(F)cc(Cl)c31)CN(C(=O)c1cccc3ccccc13)CC2
InChIKey: WDQRLTKGVOVSCZ-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human prostanoid TP2 receptor expressed in HEK293 cells assessed as inhibition of calcium flux after 30 to 40 mins by FLIPR assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 436.87, ALogP 4.87, HBA 3, HBD 1, PSA 62.54, QED 0.5
Compound (SMILES): O=C(O)Cn1c2c(c3cc(F)ccc31)CN(C(=O)Cc1cccc3ccccc13)CC2
InChIKey: OMXKUEXZCQUFSZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK293 cells assessed as inhibition of PGD2-induced calcium flux after 5 mins by FLIPR assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 416.45, ALogP 4.15, HBA 3, HBD 1, PSA 62.54, QED 0.54
Compound (SMILES): O=C(O)Cn1c2c(c3cc(F)ccc31)CN(C(=O)Cc1c[nH]c3ccccc13)CC2
InChIKey: VUKXPPCLOKSGNR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes assessed as dextromethorphan O-demethylation by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 405.43, ALogP 3.47, HBA 3, HBD 2, PSA 78.33, QED 0.55
Compound (SMILES): O=C(O)Cn1c2c(c3cc(F)ccc31)CN(C(=O)CCc1cccc3ccccc13)CC2
InChIKey: HBXJDSAOTZJQAG-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from recombinant human CRTH2 receptor expressed in HEK293 cell membranes after 90 mins by scintillation counting analysis in presence of human serum albumin
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 430.48, ALogP 4.54, HBA 3, HBD 1, PSA 62.54, QED 0.51
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)N3CCc4c(c5ccccc5n4CC(=O)O)C3)cc2)cc1
InChIKey: PJEVQOJEJXZQAR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as midazolam-1'-hydroxylation by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 438.53, ALogP 5.15, HBA 3, HBD 1, PSA 62.54, QED 0.47
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)N3CCc4c(c5cccc(Cl)c5n4CC(=O)O)C3)cc2)cc1
InChIKey: UFMGJYNRGIGTIF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human prostanoid EP3 receptor expressed in HEK293 cells assessed as inhibition of PGE2-induced calcium flux after 60 mins by FLIPR assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 472.97, ALogP 5.81, HBA 3, HBD 1, PSA 62.54, QED 0.4
Compound (SMILES): O=C(O)Cn1c2c(c3ccccc31)CN(C(=O)c1ccccc1)CC2
InChIKey: MTLOUGLEHWJVAT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as midazolam-1'-hydroxylation by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 334.38, ALogP 2.92, HBA 3, HBD 1, PSA 62.54, QED 0.8
Compound (SMILES): O=C(O)Cn1c2c(c3ccccc31)CN(C(=O)C1CCCCC1)CC2
InChIKey: MWALGAXFBJFLOX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from recombinant human prostanoid EP4 receptor expressed in HEK293 cell membranes after 90 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.42, ALogP 3.19, HBA 3, HBD 1, PSA 62.54, QED 0.93
Compound (SMILES): O=C(O)Cn1c2c(c3cc(F)ccc31)CN(C(=O)c1cccs1)CC2
InChIKey: VXAZUHZNPMCSLD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes assessed as diclofenac 4'-hydroxylation by LC-MS/MS analysis
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 358.39, ALogP 3.13, HBA 4, HBD 1, PSA 62.54, QED 0.78
Compound (SMILES): O=C(O)Cn1c2c(c3ccccc31)CN(C(=O)c1cccc(Cl)c1)CC2
InChIKey: LINXGADXFCBIBN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as midazolam-1'-hydroxylation by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 368.82, ALogP 3.58, HBA 3, HBD 1, PSA 62.54, QED 0.77
Compound (SMILES): O=C(O)Cn1c2c(c3cc(F)ccc31)CN(C(=O)c1cccc(Cl)c1)CC2
InChIKey: JMYRYCOGQOEXOC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes assessed as diclofenac 4'-hydroxylation by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 386.81, ALogP 3.72, HBA 3, HBD 1, PSA 62.54, QED 0.75
Compound (SMILES): O=C(O)Cn1c2c(c3cc(F)cc(Cl)c31)CN(C(=O)c1cccc(Cl)c1)CC2
InChIKey: PVCHZSUUQQWRNF-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human prostanoid TP2 receptor expressed in HEK293 cells assessed as inhibition of calcium flux after 30 to 40 mins by FLIPR assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 421.25, ALogP 4.37, HBA 3, HBD 1, PSA 62.54, QED 0.68