lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)Cn1c2c(c3ccccc31)CN(C(=O)c1cccc3ccccc13)CC2
InChIKey: NVIBILUEGHHNNI-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 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: 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 = 30 nM (pChEMBL 7.519999980926514)
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: 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 402.43, ALogP 4.22, HBA 3, HBD 1, PSA 62.54, QED 0.56
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 IDH1 R132H mutant (unknown origin) expressed in Escherichia coli BL21(DE3) pLysS cells using 2OG as substrate assessed as 2OG conversion to 2HG 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): COc1ccc(O[C@@H](CC(C)C)[C@H]2CCNC2)c(C)n1
InChIKey: SNNRWIBSGBMYRF-ZFWWWQNUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from Sprague-Dawley rat brain SERT after 1 hr
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 assessed as metabolism of 7-benzyloxy-4-trifluoromethylcoumarin to HFC after 30 mins by fluorescence assay
Measurement: Ki = 375 nM (pChEMBL 6.429999828338623)
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 = 6.166 nM (pChEMBL 8.210000038146973)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P296
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: C5AR2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 503.52, ALogP 5.63, HBA 5, HBD 2, PSA 93.45, QED 0.37
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 human KEAP1 incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
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 A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to human recombinant carboxy-terminal avi-tagged LDHA (1 to 331) expressed in Escherichia coli by surface plasmon resonance analysis presence of NADH
Measurement: Kd = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 475.94, ALogP 2.34, HBA 7, HBD 3, PSA 158.8, QED 0.36
Compound (SMILES): N#Cc1cnccc1COc1cnc(N2CCN(C(=O)OCC(F)(F)F)CC2)nc1
InChIKey: VXEVEBMHWZDNOF-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 overexpressed in HEK293S cells assessed as change in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
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), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 overexpressed in HEK293S cells assessed as change in cAMP level after 45 mins by HTRF assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 448.41, ALogP 2.67, HBA 8, HBD 0, PSA 104.47, QED 0.69
Compound (SMILES): O=C(CCCc1ccccc1)Nc1nc2sccc2c(=O)s1
InChIKey: IYRBFSDYGUWBKM-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 = 35.2 nM (pChEMBL 7.449999809265137)
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 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 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 338.39, ALogP 3.32, HBA 5, HBD 1, PSA 68.29, QED 0.74
Compound (SMILES): O=C(CCCc1ccccc1)Nc1nc2ccccc2c(=O)s1
InChIKey: QMBOZLGNPMVERZ-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 = 229 nM (pChEMBL 6.639999866485596)
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), 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 = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 354.43, ALogP 3.63, HBA 5, HBD 1, PSA 68.29, QED 0.73
Compound (SMILES): O=C(C/C=C/c1ccccc1)Nc1nc2ccccc2c(=O)s1
InChIKey: BOVKXVYCLYUDJU-RMKNXTFCSA-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 = 53 nM (pChEMBL 7.28000020980835)
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), 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 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 352.42, ALogP 3.71, HBA 5, HBD 1, PSA 68.29, QED 0.76
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: Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells incubated for 2 hrs by whole cell radioligand binding assay
Measurement: Ki = 4466.84 nM (pChEMBL 5.349999904632568)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Antagonist activity at GAL-tagged RAR-gamma (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 ~ 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 380.49, ALogP 6.67, HBA 1, HBD 1, PSA 37.3, QED 0.51
Compound (SMILES): O=C1c2oc(-c3ccc(Cl)cc3)cc2Cc2cc(N3CCNCC3)ccc2N1Cc1ccccc1-c1cccnc1
InChIKey: WCQPZKBEGJASRO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: Bone morphogenetic protein receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13873
Assay: Inhibition of BMPR2 (unknown origin)
Measurement: IC50 = 15.9 nM (pChEMBL 7.800000190734863)
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: 5'-AMP-activated protein kinase subunit beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y478
Assay: Inhibition of AMPK (unknown origin)
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
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: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of ALK1 (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: Bone morphogenetic protein 4 (SINGLE PROTEIN), Mus musculus
UniProt: P21275
Assay: Inhibition of BMP4 in mouse C2C12BRA cells after 14 hrs by luciferase reporter gene assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
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: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Inhibition of ALK4 (unknown origin)
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
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: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of TGFBR2 (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
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: PubChem BioAssay. Modulation of the Metabotropic Glutamate Receptor mGluR3 (Negative Allosteric Modulators mGlu3 Galpha15 Calcium Potency).   (Class of assay: confirmatory) 
Measurement: IC50  509.13 nM (pChEMBL 6.293000221252441)
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 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 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 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 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 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 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: 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 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: 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 = 40 nM (pChEMBL 7.400000095367432)
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: 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 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 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 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 EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human prostanoid EP1 receptor expressed in CHOK1 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 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 334.38, ALogP 2.92, HBA 3, HBD 1, PSA 62.54, QED 0.8
Compound (SMILES): O=C(O)Cn1c2c(c3cc(F)ccc31)CN(C(=O)c1cccs1)CC2
InChIKey: VXAZUHZNPMCSLD-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 = 40 nM (pChEMBL 7.400000095367432)
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 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 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 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 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 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 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: 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 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: 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 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: 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 402.43, ALogP 4.22, HBA 3, HBD 1, PSA 62.54, QED 0.56
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 wild type IDH1 (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 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 215.25, ALogP 1.98, HBA 3, HBD 1, PSA 42.23, QED 0.78
Compound (SMILES): CC/C(=C(/c1ccc(O)cc1)c1ccc(OCCN)cc1)c1ccccc1
InChIKey: YCQBLTPGQSYLHD-WCWDXBQESA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human recombinant CYP2A6 assessed as metabolism of coumarin to 7-hydroxycoumarin after 30 mins by fluorescence assay
Measurement: Ki = 2180 nM (pChEMBL 5.659999847412109)
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 C-terminal eYFP-tagged FFA1 receptor expressed in HEK-293 cells assessed as beta-arrestin2 recruitment incubated for 5 mins by BRET assay
Measurement: EC50 = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 307.32, ALogP 3.31, HBA 2, HBD 1, PSA 61.09, QED 0.88
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: Binding affinity to human KEAP1 by SPR direct binding assay
Measurement: Kd = 753 nM (pChEMBL 6.119999885559082)
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 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 MS endpoint analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 475.94, ALogP 2.34, HBA 7, HBD 3, PSA 158.8, QED 0.36
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: Displacement of [3H]-N-(2-fluoro-4-methylsulfonyl-phenyl)-6-[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]-5-nitro-pyrimidin-4-amine from mouse GPR119 overexpressed in baculovirus infected Sf21 cell membranes after 120 mins by scintillation counting analysis
Measurement: IC50 = 4985 nM (pChEMBL 5.300000190734863)
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: Displacement of [3H]-N-(2-fluoro-4-methylsulfonyl-phenyl)-6-[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]-5-nitro-pyrimidin-4-amine from mouse GPR119 overexpressed in baculovirus infected Sf21 cell membranes after 120 mins by scintillation counting analysis
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 448.41, ALogP 2.67, HBA 8, HBD 0, PSA 104.47, QED 0.69
Compound (SMILES): CC1(C)CC=C(c2ccccc2)c2cc(/C=C/c3ccc(C(=O)O)cc3)ccc21
InChIKey: VUODRPPTYLBGFM-CMDGGOBGSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Antagonist activity at GAL-tagged RAR-beta (unknown origin) transfected in human HeLa cells co-transfected with DR5G-tk-CAT reporter gene assessed as induction of CAT expression measured after 24 hrs by transactivation assay
Measurement: EC50 ~ 3 nM (pChEMBL 8.52299976348877)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
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 = 860 nM (pChEMBL 6.070000171661377)
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: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Inhibition of ALK3 (unknown origin)
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
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: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Inhibition of ALK4 (unknown origin)
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
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: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 (unknown origin)
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
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-1B (SINGLE PROTEIN), Homo sapiens
UniProt: O00238
Assay: Inhibition of ALK6 (unknown origin)
Measurement: IC50 = 92.9 nM (pChEMBL 7.03000020980835)
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: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin)
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 291.31, ALogP 2.79, HBA 5, HBD 1, PSA 68.1, QED 0.63
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CC(=O)O)CCN(C(=O)c2cccc3ccccc23)C1
InChIKey: GEZZLXQCQXBMNF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human prostanoid EP1 receptor expressed in CHOK1 cells assessed as inhibition of PGE2-induced calcium flux after 60 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: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human prostanoid EP1 receptor expressed in CHOK1 cells assessed as inhibition of PGE2-induced calcium flux after 60 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: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human prostanoid EP1 receptor expressed in CHOK1 cells assessed as inhibition of PGE2-induced calcium flux after 60 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: 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 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: 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 = 35 nM (pChEMBL 7.460000038146973)
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 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 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: 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 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 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 = 23 nM (pChEMBL 7.639999866485596)
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: 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 334.38, ALogP 2.92, HBA 3, HBD 1, PSA 62.54, QED 0.8
Compound (SMILES): O=C(O)Cn1c2c(c3cc(F)ccc31)CN(C(=O)c1cccs1)CC2
InChIKey: VXAZUHZNPMCSLD-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 = 34 nM (pChEMBL 7.46999979019165)
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: 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 = 40 nM (pChEMBL 7.400000095367432)
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 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 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 E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human prostanoid EP1 receptor expressed in CHOK1 cells assessed as inhibition of PGE2-induced calcium flux after 60 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
Compound (SMILES): O=C(O)Cn1c2c(c3ccccc31)CN(C(=O)c1cccc3ccccc13)CC2
InChIKey: NVIBILUEGHHNNI-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 = 40000 nM (pChEMBL 4.400000095367432)
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 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 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: 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 402.43, ALogP 4.22, HBA 3, HBD 1, PSA 62.54, QED 0.56
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 IDH1 R132C mutant in human HT1080 cells assessed as production of D-2-hydroxyglutaric acid formation after 48 hrs by HPLC-MS method
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 215.25, ALogP 1.98, HBA 3, HBD 1, PSA 42.23, QED 0.78
Compound (SMILES): CC/C(=C(/c1ccc(O)cc1)c1ccc(OCCN)cc1)c1ccccc1
InChIKey: YCQBLTPGQSYLHD-WCWDXBQESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase using 7-methoxy-trifluoromethylcoumarin as substrate assessed as formation of fluorescent metabolite after 30 mins by fluorescence assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
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: Displacement of 3-(2-Fluoro-4-((2'-methyl-4'-(2-(2-((7-nitrobenzo[c][1,2,5]-oxadiazol-4-yl)amino)ethoxy)ethoxy)-[1,1'-biphenyl]-3-yl)-methoxy)phenyl)propanoic acid from N-terminal NLUC-tagged FFA1 receptor (unknown origin) expressed in human Flp-In T-REX-293 cell membrane coexpressing mGluR5 incubated for 1 hr by equilibrium BRET assay
Measurement: Ki = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 307.32, ALogP 3.31, HBA 2, HBD 1, PSA 61.09, QED 0.88
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 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 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 475.94, ALogP 2.34, HBA 7, HBD 3, PSA 158.8, QED 0.36
Compound (SMILES): N#Cc1cnccc1COc1cnc(N2CCN(C(=O)OCC(F)(F)F)CC2)nc1
InChIKey: VXEVEBMHWZDNOF-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Displacement of [3H]-N-(2-fluoro-4-methylsulfonyl-phenyl)-6-[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]-5-nitro-pyrimidin-4-amine from human GPR119 overexpressed in baculovirus infected Sf21 cell membranes after 120 mins by scintillation counting analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
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), Homo sapiens
UniProt: Q8TDV5
Assay: Displacement of [3H]-N-(2-fluoro-4-methylsulfonyl-phenyl)-6-[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]-5-nitro-pyrimidin-4-amine from human GPR119 overexpressed in baculovirus infected Sf21 cell membranes after 120 mins by scintillation counting analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 448.41, ALogP 2.67, HBA 8, HBD 0, PSA 104.47, QED 0.69
Compound (SMILES): CC1(C)CC=C(c2ccccc2)c2cc(/C=C/c3ccc(C(=O)O)cc3)ccc21
InChIKey: VUODRPPTYLBGFM-CMDGGOBGSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Antagonist activity at GAL-tagged RAR-beta (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: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
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 = 83500 nM (pChEMBL 4.079999923706055)
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: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 1.68 nM (pChEMBL 8.779999732971191)
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: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin)
Measurement: IC50 = 178 nM (pChEMBL 6.75)
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: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of TGFBR2 (unknown origin)
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
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: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 (unknown origin)
Measurement: IC50 = 26.2 nM (pChEMBL 7.579999923706055)
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: Bone morphogenetic protein 4 (SINGLE PROTEIN), Mus musculus
UniProt: P21275
Assay: Inhibition of BMP4 in mouse C2C12BRA cells after 14 hrs by luciferase reporter gene assay
Measurement: IC50 = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 420.52, ALogP 4.36, HBA 6, HBD 0, PSA 49.56, QED 0.43
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CC(=O)O)CCN(C(=O)c2cccc3ccccc23)C1
InChIKey: GEZZLXQCQXBMNF-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 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: 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 = 20 nM (pChEMBL 7.699999809265137)
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 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 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: 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 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: 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 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 E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human prostanoid EP1 receptor expressed in CHOK1 cells assessed as inhibition of PGE2-induced calcium flux after 60 mins by FLIPR assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
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 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 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 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 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 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 334.38, ALogP 2.92, HBA 3, HBD 1, PSA 62.54, QED 0.8
Compound (SMILES): O=C(O)Cn1c2c(c3cc(F)ccc31)CN(C(=O)c1cccs1)CC2
InChIKey: VXAZUHZNPMCSLD-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 358.39, ALogP 3.13, HBA 4, HBD 1, PSA 62.54, QED 0.78