lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(-c2nc(-c3ccc([S+](C)[O-])cc3)[nH]c2C2=CCOCC2)c1
InChIKey: YICIDIWXXPLPQY-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: LanthaScreen Eu Kinase Binding Assay: Table 3: Small molecules were tested for their inhibitory activities towards casein kinase 1 delta (CK1δ) and 1 epsilon (CK1ϵ). The in vitro LanthaScreen Eu kinase binding assay was used to determine the IC50 values for 15 of the synthesized compounds and 5 commercial inhibitors including SB203580 (Table 3). Tested compounds displayed a wide range of affinity between 6.8 nM (high affinity=strong inhibition) to values over 1000 nM (low affinity=very weak inhibition).
Measurement: IC50 = 5610 nM (pChEMBL 5.25)
Descriptors: MW 378.5, ALogP 4.59, HBA 3, HBD 1, PSA 60.97, QED 0.68
Compound (SMILES): Cc1cccc(-c2nc(-c3c(F)cccc3F)[nH]c2-c2ccncc2)c1
InChIKey: QEXCGBIQJWBHDU-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: LanthaScreen Eu Kinase Binding Assay: Table 3: Small molecules were tested for their inhibitory activities towards casein kinase 1 delta (CK1δ) and 1 epsilon (CK1ϵ). The in vitro LanthaScreen Eu kinase binding assay was used to determine the IC50 values for 15 of the synthesized compounds and 5 commercial inhibitors including SB203580 (Table 3). Tested compounds displayed a wide range of affinity between 6.8 nM (high affinity=strong inhibition) to values over 1000 nM (low affinity=very weak inhibition).
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 347.37, ALogP 5.39, HBA 2, HBD 1, PSA 41.57, QED 0.54
Compound (SMILES): Cc1cccc(-c2nc(-c3ccccc3F)[nH]c2-c2ccncc2)c1
InChIKey: SAVNTIGFSBRMSL-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: LanthaScreen Eu Kinase Binding Assay: Table 3: Small molecules were tested for their inhibitory activities towards casein kinase 1 delta (CK1δ) and 1 epsilon (CK1ϵ). The in vitro LanthaScreen Eu kinase binding assay was used to determine the IC50 values for 15 of the synthesized compounds and 5 commercial inhibitors including SB203580 (Table 3). Tested compounds displayed a wide range of affinity between 6.8 nM (high affinity=strong inhibition) to values over 1000 nM (low affinity=very weak inhibition).
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 329.38, ALogP 5.25, HBA 2, HBD 1, PSA 41.57, QED 0.56
Compound (SMILES): Cc1cccc(-c2nc(-c3ccc(O)cc3)[nH]c2-c2ccncc2)c1
InChIKey: YYJPOMCMGUTTHB-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: LanthaScreen Eu Kinase Binding Assay: Table 3: Small molecules were tested for their inhibitory activities towards casein kinase 1 delta (CK1δ) and 1 epsilon (CK1ϵ). The in vitro LanthaScreen Eu kinase binding assay was used to determine the IC50 values for 15 of the synthesized compounds and 5 commercial inhibitors including SB203580 (Table 3). Tested compounds displayed a wide range of affinity between 6.8 nM (high affinity=strong inhibition) to values over 1000 nM (low affinity=very weak inhibition).
Measurement: IC50 = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 327.39, ALogP 4.82, HBA 3, HBD 2, PSA 61.8, QED 0.57
Compound (SMILES): Cc1cccc(-c2nc(-c3ccc4ccccc4c3F)[nH]c2-c2ccncc2)c1
InChIKey: FSSVIZLKIGCSBI-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: LanthaScreen Eu Kinase Binding Assay: Table 3: Small molecules were tested for their inhibitory activities towards casein kinase 1 delta (CK1δ) and 1 epsilon (CK1ϵ). The in vitro LanthaScreen Eu kinase binding assay was used to determine the IC50 values for 15 of the synthesized compounds and 5 commercial inhibitors including SB203580 (Table 3). Tested compounds displayed a wide range of affinity between 6.8 nM (high affinity=strong inhibition) to values over 1000 nM (low affinity=very weak inhibition).
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 379.44, ALogP 6.41, HBA 2, HBD 1, PSA 41.57, QED 0.39
Compound (SMILES): O=C(O)Cc1ccc(Nc2nc(-c3ccccc3)nc3c2SCCC3)cc1
InChIKey: IUDNSMYYWXWADB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full-length human PDE4B2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 377.47, ALogP 4.55, HBA 5, HBD 2, PSA 75.11, QED 0.68
Compound (SMILES): c1cc(N2CCOCC2)ccc1-c1cnc2c(-c3cn[nH]c3)cnn2c1
InChIKey: WCDLCPLAAKUJNY-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: O00238
Assay: Inhibition of ALK6 (unknown origin)
Measurement: IC50 = 60.9 nM (pChEMBL 7.210000038146973)
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-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of ALK1 (unknown origin)
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
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-1B (SINGLE PROTEIN), Homo sapiens
UniProt: O00238
Assay: Inhibition of ALK6 (unknown origin)
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 345.41, ALogP 2.2, HBA 6, HBD 2, PSA 74.14, QED 0.6
Compound (SMILES): c1ccc(-c2cnn3cc(-c4ccc(N5CCNCC5)cc4)cnc23)cc1
InChIKey: WLXBZZLKNLKRKJ-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Kinase Assay: Kinase assays were performed using the assay kit by Reaction Biology Corp (Malvern, Pa.). The compounds were tested at 10 concentrations by 3-fold serial dilutions starting at 30 μM. Staurosporin was used as a control nonspecific kinase inhibitor. In vitro kinase reactions using purified kinases were carried out in the presence of 10 μM ATP and test compounds.
Measurement: IC50 = 40.72 nM (pChEMBL 7.389999866485596)
Descriptors: MW 355.45, ALogP 3.47, HBA 5, HBD 1, PSA 45.46, QED 0.61
Compound (SMILES): c1cc(-c2cnn3cc(-c4ccc(N5CCNCC5)cc4)cnc23)c2cccnc2c1
InChIKey: BBDGBGOVJPEFBT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
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-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of ALK1 (unknown origin)
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 (unknown origin)
Measurement: IC50 = 107.9 nM (pChEMBL 6.96999979019165)
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: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of ALK1 (unknown origin)
Measurement: IC50 = 52.4 nM (pChEMBL 7.28000020980835)
Descriptors: MW 291.31, ALogP 2.79, HBA 5, HBD 1, PSA 68.1, QED 0.63
Compound (SMILES): O=C(O)Cc1ccc(Nc2nc(-c3ccccc3)nc3c2S(=O)(=O)CCC3)cc1
InChIKey: LKPAOLJJSTXDIZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B (152 to 564 amino acids) using cAMP as substrate after 30 mins by plate reader analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 409.47, ALogP 3.23, HBA 6, HBD 2, PSA 109.25, QED 0.67
Compound (SMILES): CCCCNC(=O)Cc1ccc(Nc2nc(-c3ccccc3)nc3c2S(=O)(=O)CCC3)cc1
InChIKey: ZTZYWJBULLPCBI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B (152 to 564 amino acids) using cAMP as substrate after 30 mins by plate reader analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 464.59, ALogP 4.07, HBA 6, HBD 2, PSA 101.05, QED 0.49
Compound (SMILES): COc1ccc(C#Cc2ccc(C(=O)N3CCC[C@@H](O)C3)cc2)cc1
InChIKey: HHMDBQHJJWKOJO-LJQANCHMSA-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  597.25 nM (pChEMBL 6.223999977111816)
Descriptors: MW 335.4, ALogP 2.69, HBA 3, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): COc1ccc(C#Cc2ccc(C(=O)N3CCCC(C)(O)C3)cc2)cc1
InChIKey: QGRLZMZABNBOQG-UHFFFAOYSA-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  524.8 nM (pChEMBL 6.28000020980835)
Descriptors: MW 349.43, ALogP 3.08, HBA 3, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): COc1ccc(C#Cc2ccc(C(=O)N3CCC[C@@H](O)C3)c(F)c2)cc1
InChIKey: QBCRLDPMQHPGIM-QGZVFWFLSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate incubated for 15 mins prior to NADPH addition measured after 8 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 353.39, ALogP 2.83, HBA 3, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): COc1ccc(C#Cc2ccc(C(=O)N3CCC[C@@H](O)C3)cc2F)cc1
InChIKey: XDUIPAMLKFFAGF-GOSISDBHSA-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  402.44 nM (pChEMBL 6.394999980926514)
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 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 = 340 nM (pChEMBL 6.46999979019165)
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/forskolin-induced intracellular cAMP production after 20 mins by ELISA
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
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 in presence of human serum albumin
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
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 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 = 275 nM (pChEMBL 6.559999942779541)
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 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 = 50 nM (pChEMBL 7.300000190734863)
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 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 = 210 nM (pChEMBL 6.679999828338623)
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/forskolin-induced intracellular cAMP production after 20 mins by ELISA
Measurement: IC50 = 320 nM (pChEMBL 6.5)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]PGD2 from recombinant human prostanoid DP1 receptor expressed in CHO cells after 90 mins by scintillation counting analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
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 human CRTH2 receptor expressed in HEK293 cells assessed as inhibition of PGD2/forskolin-induced intracellular cAMP production after 20 mins by ELISA
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
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 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 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 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 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 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 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: 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 = 70 nM (pChEMBL 7.159999847412109)
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-induced calcium flux after 5 mins by FLIPR assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
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: 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 = 95 nM (pChEMBL 7.019999980926514)
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: 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 = 1280 nM (pChEMBL 5.889999866485596)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]PGD2 from recombinant human prostanoid DP1 receptor expressed in CHO cells after 90 mins by scintillation counting analysis
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
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/forskolin-induced intracellular cAMP production after 20 mins by ELISA
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
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: 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 = 340 nM (pChEMBL 6.46999979019165)
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 wild type human IDH1 expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption
Measurement: Ki = 12300 nM (pChEMBL 4.909999847412109)
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 human N-terminal Strep-tagged IDH1 R132C mutant expressed in Escherichia coli BL21(DE3) using alphaKG as substrate preincubated for 30 mins in presence of NADPH followed by substrate addition by LC-MS/MS analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
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 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 = 16800 nM (pChEMBL 4.78000020980835)
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 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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 201.22, ALogP 1.68, HBA 3, HBD 1, PSA 42.23, QED 0.75
Compound (SMILES): CC(C)c1cc(Cc2ccccc2)n(O)c(=O)c1
InChIKey: ZGKKGFUQIAVMLN-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 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 243.31, ALogP 2.8, HBA 3, HBD 1, PSA 42.23, QED 0.84
Compound (SMILES): COc1ccc(O[C@@H](CC(C)C)[C@H]2CCNC2)c(C)n1
InChIKey: SNNRWIBSGBMYRF-ZFWWWQNUSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]Nisoxetine from human NET transfected in HEK293 cells after 3 hrs by Wallac counting analysis
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
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-VHXPQNKSSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant microsomal aromatase-mediated 7-methoxy-4-trifluoromethylcoumarin conversion to 7-hydroxytrifluoromethylcoumarin preincubated for 10 mins measured after 30 mins by fluorescence assay
Measurement: IC50 = 1029 nM (pChEMBL 5.989999771118164)
Descriptors: MW 359.47, ALogP 5.1, HBA 3, HBD 2, PSA 55.48, QED 0.58
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: IC50 = 6370 nM (pChEMBL 5.199999809265137)
Descriptors: MW 359.47, ALogP 5.1, HBA 3, HBD 2, PSA 55.48, QED 0.58
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)O)c(C(F)(F)F)n2C(=O)c1ccc(Cl)cc1
InChIKey: KDIVDXIRWHFVLU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of wild type ovine COX1 expressed in ram seminal vesicles using [1-14C]-arachidonic acid as substrate incubated for 17 mins at 25 degC followed by 3 mins at 37 degC prior to substrate addition measured after 30 secs by thin layer chromatographic analysis
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 411.76, ALogP 4.64, HBA 4, HBD 1, PSA 68.53, QED 0.68
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 C-terminal yellow fluorescent protein-fused human FFA1 receptor transfected in HEK293 cells after 5 mins by BRET assay
Measurement: EC50 = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 307.32, ALogP 3.31, HBA 2, HBD 1, PSA 61.09, QED 0.88
Compound (SMILES): CC(C)=CCn1c(N2CCC[C@@H](N)C2)nc2c3cc(C(=O)O)ccc3n(C)c(=O)c21.Cl
InChIKey: GZFFPALHOVTPER-XFULWGLBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using Gly-Pro-AMC as substrate by fluorimetric analysis
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 409.49, ALogP 2.48, HBA 7, HBD 2, PSA 106.38, QED 0.64
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c3cc(C(=O)O)ccc3n(C)c(=O)c21.Cl
InChIKey: SVDPCBMNMWWQGW-PFEQFJNWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using Gly-Pro-AMC as substrate by fluorimetric analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 393.45, ALogP 1.54, HBA 7, HBD 2, PSA 106.38, QED 0.65
Compound (SMILES): Cl.Cn1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc2cc(Cl)ccc2Cl)c2cc(C(=O)O)ccc21
InChIKey: JZZAWXROTYGWIU-PKLMIRHRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using Gly-Pro-AMC as substrate by fluorimetric analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 500.39, ALogP 3.87, HBA 7, HBD 2, PSA 106.38, QED 0.44
Compound (SMILES): Cl.Cn1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc2cc(F)ccc2Cl)c2cc(C(=O)O)ccc21
InChIKey: ZCWXXAHPBWYDQS-PKLMIRHRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using Gly-Pro-AMC as substrate by fluorimetric analysis
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 483.93, ALogP 3.35, HBA 7, HBD 2, PSA 106.38, QED 0.46
Compound (SMILES): Cl.Cn1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc2cc(F)ccc2Cl)c2ccc(C(=O)O)cc21
InChIKey: PAVGMVFHWIYGKG-PKLMIRHRSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 483.93, ALogP 3.35, HBA 7, HBD 2, PSA 106.38, QED 0.46
Compound (SMILES): CN(C)C(=O)c1ccc2c3nc(N4CCC[C@@H](N)C4)n(Cc4ccccc4Cl)c3c(=O)n(C)c2c1.Cl
InChIKey: YNEYWWQAARTUDP-GMUIIQOCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using Gly-Pro-AMC as substrate by fluorimetric analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 493.01, ALogP 3.22, HBA 7, HBD 1, PSA 89.39, QED 0.47
Compound (SMILES): Cn1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc2ccccc2Cl)c2ccc(C#N)cc21
InChIKey: YNPXQSRWHGOMHV-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using Gly-Pro-AMC as substrate by fluorimetric analysis
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 446.94, ALogP 3.39, HBA 7, HBD 1, PSA 92.87, QED 0.52
Compound (SMILES): Cl.Cn1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc2ccccc2Cl)c2ccc(C(=O)O)cc21
InChIKey: HPXZLFPMDQCXBS-PKLMIRHRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using Gly-Pro-AMC as substrate by fluorimetric analysis
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 465.94, ALogP 3.22, HBA 7, HBD 2, PSA 106.38, QED 0.48
Compound (SMILES): Cl.Cn1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc2ccccc2Cl)c2ccc(CC(=O)O)cc21
InChIKey: FGRRTFKPYKTMHR-UNTBIKODSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using Gly-Pro-AMC as substrate by fluorimetric analysis
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 479.97, ALogP 3.14, HBA 7, HBD 2, PSA 106.38, QED 0.46
Compound (SMILES): COc1ccc2c(c1)c1nc(N3CCC[C@@H](N)C3)n(Cc3ccccc3Cl)c1c(=O)n2C.Cl
InChIKey: YEHGSEDYNCYHBQ-PKLMIRHRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using Gly-Pro-AMC as substrate by fluorimetric analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 451.96, ALogP 3.53, HBA 7, HBD 1, PSA 78.31, QED 0.51
Compound (SMILES): Cc1ccc2c(c1)c1nc(N3CCC[C@@H](N)C3)n(Cc3ccccc3Cl)c1c(=O)n2C.Cl
InChIKey: CPABBMJONNXFGH-UNTBIKODSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using Gly-Pro-AMC as substrate by fluorimetric analysis
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 435.96, ALogP 3.83, HBA 6, HBD 1, PSA 69.08, QED 0.53
Compound (SMILES): Cl.Cn1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc2ccccc2Cl)c2cc(F)ccc21
InChIKey: GVXKBRPKJBNAND-PKLMIRHRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using Gly-Pro-AMC as substrate by fluorimetric analysis
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 439.92, ALogP 3.66, HBA 6, HBD 1, PSA 69.08, QED 0.53
Compound (SMILES): Cl.Cn1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc2ccccc2Cl)c2cc(OC(F)F)ccc21
InChIKey: VWEAPIKTYDXBSI-XFULWGLBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using Gly-Pro-AMC as substrate by fluorimetric analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 487.94, ALogP 4.12, HBA 7, HBD 1, PSA 78.31, QED 0.46
Compound (SMILES): COC(=O)c1ccc2c(c1)c1nc(N3CCC[C@@H](N)C3)n(Cc3ccccc3Cl)c1c(=O)n2C.Cl
InChIKey: FFWHKIHMXJKXLQ-UNTBIKODSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using Gly-Pro-AMC as substrate by fluorimetric analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 479.97, ALogP 3.3, HBA 8, HBD 1, PSA 95.38, QED 0.45
Compound (SMILES): Cl.Cn1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc2ccccc2Cl)c2cc(C(N)=O)ccc21
InChIKey: DYKCIAITRCCBDL-PKLMIRHRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using Gly-Pro-AMC as substrate by fluorimetric analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 464.96, ALogP 2.62, HBA 7, HBD 2, PSA 112.17, QED 0.48
Compound (SMILES): CN(C)C(=O)c1ccc2c(c1)c1nc(N3CCC[C@@H](N)C3)n(Cc3ccccc3Cl)c1c(=O)n2C.Cl
InChIKey: JQXSXXJIYLCOPH-GMUIIQOCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using Gly-Pro-AMC as substrate by fluorimetric analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 493.01, ALogP 3.22, HBA 7, HBD 1, PSA 89.39, QED 0.47
Compound (SMILES): Cl.Cn1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc2ccccc2Cl)c2cc(C(=O)O)ccc21
InChIKey: JDKCWYOOHYVGAS-PKLMIRHRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using Gly-Pro-AMC as substrate by fluorimetric analysis
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 465.94, ALogP 3.22, HBA 7, HBD 2, PSA 106.38, QED 0.48
Compound (SMILES): Cl.Cn1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc2ccccc2Cl)c2cc(CC(=O)O)ccc21
InChIKey: NQLQJWFXVDWNSE-UNTBIKODSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using Gly-Pro-AMC as substrate by fluorimetric analysis
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 479.97, ALogP 3.14, HBA 7, HBD 2, PSA 106.38, QED 0.46
Compound (SMILES): Cl.Cn1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc2ccccc2Cl)c2c(C(=O)O)cccc21
InChIKey: GJZRAMXTFJKPDT-XFULWGLBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using Gly-Pro-AMC as substrate by fluorimetric analysis
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 465.94, ALogP 3.22, HBA 7, HBD 2, PSA 106.38, QED 0.48
Compound (SMILES): Cl.Cn1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc2ccccc2Cl)c2c(CC(=O)O)cccc21
InChIKey: DYKZGZLGIFPQIN-UNTBIKODSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using Gly-Pro-AMC as substrate by fluorimetric analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 479.97, ALogP 3.14, HBA 7, HBD 2, PSA 106.38, QED 0.46
Compound (SMILES): Cl.Cn1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc2ccccc2)c2cc(C(=O)O)ccc21
InChIKey: JWAPCGLWAYPRKO-UNTBIKODSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using Gly-Pro-AMC as substrate by fluorimetric analysis
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 431.5, ALogP 2.56, HBA 7, HBD 2, PSA 106.38, QED 0.51
Compound (SMILES): Cl.Cn1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc2ccccc2Cl)c2ccccc21
InChIKey: YXDPCKUMSBMLNJ-PKLMIRHRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using Gly-Pro-AMC as substrate by fluorimetric analysis
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 421.93, ALogP 3.52, HBA 6, HBD 1, PSA 69.08, QED 0.55
Compound (SMILES): COC(=O)C(C)(C)C(c1ccc(Nc2ccc(Br)nc2)cc1)n1cncn1
InChIKey: KLVDMBTYFVGHGX-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1-mediated retinoic acid metabolism in human MCF7 cell microsomes using [3H]ATRA as substrate after 1 hr by scintillation counting
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 430.31, ALogP 3.97, HBA 7, HBD 1, PSA 81.93, QED 0.47
Compound (SMILES): COC(=O)C(C)(C)C(c1ccc(Nc2ccc3c(c2)OCO3)cc1)n1cncn1
InChIKey: PZQXYXCVPHEJQB-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1-mediated retinoic acid metabolism in human MCF7 cell microsomes using [3H]ATRA as substrate after 1 hr by scintillation counting
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 394.43, ALogP 3.54, HBA 8, HBD 1, PSA 87.5, QED 0.64
Compound (SMILES): COC(=O)C(C)(C)C(c1ccc(Nc2ccccc2)cc1)n1ccnc1C
InChIKey: DAOUUETWFUNFOI-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1-mediated retinoic acid metabolism in human MCF7 cell microsomes using [3H]ATRA as substrate after 1 hr by scintillation counting
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 363.46, ALogP 4.72, HBA 5, HBD 1, PSA 56.15, QED 0.64
Compound (SMILES): COC(=O)C(C)(C)C(c1ccc(Nc2ccc3c(c2)OCO3)cc1)n1ccnc1C
InChIKey: BPYLYOAGLRACNH-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1-mediated retinoic acid metabolism in human MCF7 cell microsomes using [3H]ATRA as substrate after 1 hr by scintillation counting
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 407.47, ALogP 4.45, HBA 7, HBD 1, PSA 74.61, QED 0.61
Compound (SMILES): NCCNC(=O)CCN(CCNC(=O)CCN(CCNC(=O)CCN(CCC(=O)NCCN(CCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN)CCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN)CCN(CCC(=O)NCCN(CCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN)CCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN)CCC(=O)NCCN(CCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN)CCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN)CCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN)CCC(=O)NCCN
InChIKey: QYMWEDAKQRTCGD-UHFFFAOYSA-N
Target: Ribonuclease pancreatic (SINGLE PROTEIN), Bos taurus
UniProt: P61823
Assay: Inhibition of bovine RNase A interaction to ribonuclease inhibitor protein after 30 mins by competition assay
Measurement: Kd = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 3256.24
Compound (SMILES): CC1(C)C=Cc2c(cc3c(c2O)C(=O)CC(c2ccc(O)cc2O)O3)O1
InChIKey: OBECBPJJXYKUJE-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using as L-tyrosine substrate after 10 mins by spectrophotometric analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 354.36, ALogP 3.69, HBA 6, HBD 3, PSA 96.22, QED 0.72
Compound (SMILES): CCCCC/C=C\C/C=C\CCCc1cc(O)cc(O)c1
InChIKey: DWGFCVWXMWMPHS-HZJYTTRNSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using as L-DOPA substrate after 2 mins by spectrophotometric analysis
Measurement: IC50 = 51870 nM (pChEMBL 4.289999961853027)
Descriptors: MW 288.43, ALogP 5.5, HBA 2, HBD 2, PSA 40.46, QED 0.44
Compound (SMILES): Cn1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc2ccccc2Cl)c2ccc(CO)cc21
InChIKey: WDPAPKDZZYCYSS-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using Gly-Pro-AMC as substrate by fluorimetric analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 451.96, ALogP 3.01, HBA 7, HBD 2, PSA 89.31, QED 0.5
Compound (SMILES): CCn1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc2ccccc2Cl)c2ccccc21.Cl
InChIKey: OJCRQNZEZRHPNT-UNTBIKODSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using Gly-Pro-AMC as substrate by fluorimetric analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 435.96, ALogP 4, HBA 6, HBD 1, PSA 69.08, QED 0.53
Compound (SMILES): CCCn1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc2ccccc2Cl)c2ccccc21.Cl
InChIKey: ZSUYYZFRRXWOKZ-GMUIIQOCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using Gly-Pro-AMC as substrate by fluorimetric analysis
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 449.99, ALogP 4.39, HBA 6, HBD 1, PSA 69.08, QED 0.49
Compound (SMILES): Cl.N[C@@H]1CCCN(c2nc3c4ccccc4n(Cc4ccccc4)c(=O)c3n2Cc2ccccc2Cl)C1
InChIKey: LTGHCXSBAYOZNW-VZYDHVRKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using Gly-Pro-AMC as substrate by fluorimetric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.03, ALogP 5.03, HBA 6, HBD 1, PSA 69.08, QED 0.37
Compound (SMILES): COc1cccc2c3nc(N4CCC[C@@H](N)C4)n(Cc4ccccc4Cl)c3c(=O)n(C)c12.Cl
InChIKey: WLMVGLWVBSPDLK-PKLMIRHRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using Gly-Pro-AMC as substrate by fluorimetric analysis
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 451.96, ALogP 3.53, HBA 7, HBD 1, PSA 78.31, QED 0.51
Compound (SMILES): COC(=O)c1cccc2c3nc(N4CCC[C@@H](N)C4)n(Cc4ccccc4Cl)c3c(=O)n(C)c12.Cl
InChIKey: QFFZCAPIIUQYSP-PKLMIRHRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using Gly-Pro-AMC as substrate by fluorimetric analysis
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 479.97, ALogP 3.3, HBA 8, HBD 1, PSA 95.38, QED 0.45
Compound (SMILES): Cl.Cn1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc2ccccc2Cl)c2cccc(C(=O)O)c21
InChIKey: ROQRFIPCZLECAY-XFULWGLBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using Gly-Pro-AMC as substrate by fluorimetric analysis
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 465.94, ALogP 3.22, HBA 7, HBD 2, PSA 106.38, QED 0.48
Compound (SMILES): Cl.Cn1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc2ccccc2Cl)c2ccc(F)cc21
InChIKey: OAXWKELEUGNHGJ-PKLMIRHRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using Gly-Pro-AMC as substrate by fluorimetric analysis
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 439.92, ALogP 3.66, HBA 6, HBD 1, PSA 69.08, QED 0.53
Compound (SMILES): Cl.Cn1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc2ccccc2Cl)c2ccc(-c3ccccc3)cc21
InChIKey: CLVZGUNVBQKTAT-VZYDHVRKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using Gly-Pro-AMC as substrate by fluorimetric analysis
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 498.03, ALogP 5.18, HBA 6, HBD 1, PSA 69.08, QED 0.37
Compound (SMILES): Cc1ccc2c3nc(N4CCC[C@@H](N)C4)n(Cc4ccccc4Cl)c3c(=O)n(C)c2c1
InChIKey: QNTLSHNMRBPCNV-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using Gly-Pro-AMC as substrate by fluorimetric analysis
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 435.96, ALogP 3.83, HBA 6, HBD 1, PSA 69.08, QED 0.53
Compound (SMILES): COc1ccc2c3nc(N4CCC[C@@H](N)C4)n(Cc4ccccc4Cl)c3c(=O)n(C)c2c1.Cl
InChIKey: UKCWGGYFOOQSCS-PKLMIRHRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using Gly-Pro-AMC as substrate by fluorimetric analysis
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 451.96, ALogP 3.53, HBA 7, HBD 1, PSA 78.31, QED 0.51
Compound (SMILES): COCc1ccc2c3nc(N4CCC[C@@H](N)C4)n(Cc4ccccc4Cl)c3c(=O)n(C)c2c1.Cl
InChIKey: RJWZOQXNKIWPEB-GMUIIQOCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using Gly-Pro-AMC as substrate by fluorimetric analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 465.99, ALogP 3.66, HBA 7, HBD 1, PSA 78.31, QED 0.49
Compound (SMILES): COC(=O)c1ccc2c3nc(N4CCC[C@@H](N)C4)n(Cc4ccccc4Cl)c3c(=O)n(C)c2c1.Cl
InChIKey: LSDVIAGDXYEUGF-UNTBIKODSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using Gly-Pro-AMC as substrate by fluorimetric analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 479.97, ALogP 3.3, HBA 8, HBD 1, PSA 95.38, QED 0.45
Compound (SMILES): Cl.Cn1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc2ccccc2Cl)c2ccc(C(N)=O)cc21
InChIKey: BVVHUSDXYYXBNP-PKLMIRHRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using Gly-Pro-AMC as substrate by fluorimetric analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 464.96, ALogP 2.62, HBA 7, HBD 2, PSA 112.17, QED 0.48
Compound (SMILES): CC(C)=CCn1c(N2CCNCC2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: PMTZAIAYDGLNMJ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Bos taurus
UniProt: P81425
Assay: Inhibition of bovine DPP4 by HTS assay
Measurement: IC50 = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 318.38, ALogP -0.2, HBA 7, HBD 2, PSA 87.95, QED 0.77
Compound (SMILES): COc1cnc(-c2ccc(Cl)cc2CCNC(=O)c2ccc(COCC(F)(F)F)nc2)cn1
InChIKey: RUGNJDOOGDMCOZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by whole cell voltage-clamp electrophysiology assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.87, ALogP 4.25, HBA 6, HBD 1, PSA 86.23, QED 0.49
Compound (SMILES): COc1ncc(-c2ccccc2CCNC(=O)c2ccc(OCCC(F)(F)F)nc2)cn1
InChIKey: YQIBYOQCHNPMPP-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by whole cell voltage-clamp electrophysiology assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 446.43, ALogP 3.85, HBA 6, HBD 1, PSA 86.23, QED 0.54
Compound (SMILES): COc1cnc(-c2ccccc2CCNC(=O)c2ccc(OCCC(F)(F)F)nc2)cn1
InChIKey: DASYNINSCRABIO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by whole cell voltage-clamp electrophysiology assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 446.43, ALogP 3.85, HBA 6, HBD 1, PSA 86.23, QED 0.54
Compound (SMILES): O=C(NCCc1ccccc1-c1cnc(OC(F)F)cn1)c1ccc(OCCC(F)(F)F)nc1
InChIKey: SJCKKJUEVXMIOE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by whole cell voltage-clamp electrophysiology assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 482.41, ALogP 4.44, HBA 6, HBD 1, PSA 86.23, QED 0.43
Compound (SMILES): O=C(NCCc1ccccc1-c1cccnc1)c1ccc(OCCC(F)(F)F)nc1
InChIKey: LZKLBAZPICSBPE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by whole cell voltage-clamp electrophysiology assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 415.42, ALogP 4.45, HBA 4, HBD 1, PSA 64.11, QED 0.59
Compound (SMILES): Cc1ncc(-c2ccccc2CCNC(=O)c2ccc(OCCC(F)(F)F)nc2)cn1
InChIKey: XSDFMPFYIVEUAO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by whole cell voltage-clamp electrophysiology assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 430.43, ALogP 4.15, HBA 5, HBD 1, PSA 77, QED 0.58
Compound (SMILES): O=C(NCCc1ccccc1-c1ccc(CO)nc1)c1ccc(OCCC(F)(F)F)nc1
InChIKey: RIGAZWYFGSIWSB-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by whole cell voltage-clamp electrophysiology assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 445.44, ALogP 3.94, HBA 5, HBD 2, PSA 84.34, QED 0.52
Compound (SMILES): Cc1ncc(-c2ccccc2CCNC(=O)c2ccc(COCC(F)(F)F)nc2)cn1
InChIKey: CYAJYYTXFRNRLB-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by whole cell voltage-clamp electrophysiology assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 430.43, ALogP 3.9, HBA 5, HBD 1, PSA 77, QED 0.59
Compound (SMILES): Cc1ncc(-c2ccccc2CCNC(=O)c2ccc(OCCOCC(F)(F)F)nc2)cn1
InChIKey: CBBHGGGYBJMVTI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by whole cell voltage-clamp electrophysiology assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 460.46, ALogP 3.78, HBA 6, HBD 1, PSA 86.23, QED 0.46
Compound (SMILES): Cc1ncc(-c2ccccc2CCNC(=O)c2cnc(OCCOCC(F)(F)F)c(C)c2)cn1
InChIKey: DZZDGFAFADZZQZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by whole cell voltage-clamp electrophysiology assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 474.48, ALogP 4.09, HBA 6, HBD 1, PSA 86.23, QED 0.45