lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)[nH]c34)c3ccccc23)cc1
InChIKey: DGDQMZKPMBIFOF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Fluorescence Resonance Energy Transfer (FRET) Assay: The enzyme inhibitory activity of test compounds was determined by fluorescence resonance energy transfer (FRET) using synthetic peptides labelled with both donor and acceptor fluorophores (Z-LYTE, Invitrogen). Recombinant, phosphorylated p38 MAPK (MAPK12:Millipore) was diluted in HEPES buffer, mixed with compound at the desired final concentrations and incubated for 2 hr at RT. The FRET peptide (2 uM) and ATP (100 uM) were next added to the enzyme/compound mixture and incubated for 1 hr. Development reagent (protease) was added for 1 hr prior to detection in a fluorescence microplate reader. The site-specific protease only cleaves non-phosphorylated peptide and eliminates the FRET signal. Phosphorylation levels of each reaction were calculated using the ratio of coumarin emission (donor) over fluorescein emission (acceptor) with high ratios indicating high phosphorylation levels and low ratios indicating low phosphorylation levels.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 547.62, ALogP 6.63, HBA 6, HBD 4, PSA 129.72, QED 0.19
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)n(C)c34)c3ccccc23)cc1
InChIKey: JIFZZVZROIFPKB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Fluorescence Resonance Energy Transfer (FRET) Assay: The enzyme inhibitory activity of test compounds was determined by fluorescence resonance energy transfer (FRET) using synthetic peptides labelled with both donor and acceptor fluorophores (Z-LYTE, Invitrogen). Recombinant, phosphorylated p38 MAPK (MAPK12:Millipore) was diluted in HEPES buffer, mixed with compound at the desired final concentrations and incubated for 2 hr at RT. The FRET peptide (2 uM) and ATP (100 uM) were next added to the enzyme/compound mixture and incubated for 1 hr. Development reagent (protease) was added for 1 hr prior to detection in a fluorescence microplate reader. The site-specific protease only cleaves non-phosphorylated peptide and eliminates the FRET signal. Phosphorylation levels of each reaction were calculated using the ratio of coumarin emission (donor) over fluorescein emission (acceptor) with high ratios indicating high phosphorylation levels and low ratios indicating low phosphorylation levels.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 561.65, ALogP 6.64, HBA 7, HBD 3, PSA 118.86, QED 0.22
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)c3ccc(C)cc3)cc2Cl)CC1
InChIKey: UPEXLJSFWIFHBM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human muscarinic M4 receptor expressed in CHO-K1 cells coexpressing Gqi5 chimeric G-protein assessed as inhibition of acetylcholine-induced calcium mobilization
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 357.89, ALogP 4.04, HBA 3, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2[C@@H](c2ccc(Cl)cc2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: FNVZIUZHHCMTFP-OXJNMPFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 1568 nM (pChEMBL 5.800000190734863)
Descriptors: MW 436.36, ALogP 4.83, HBA 3, HBD 1, PSA 66.06, QED 0.64
Compound (SMILES): CC[C@@H]1c2c[nH]nc2C[C@H](c2ccc(Cl)cc2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: PUBWZOHDDYWHMC-WOJBJXKFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 15455 nM (pChEMBL 4.809999942779541)
Descriptors: MW 436.36, ALogP 5.16, HBA 3, HBD 1, PSA 66.06, QED 0.61
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2[C@@H](CC)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LBUIKNKQOBTCII-BLLLJJGKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assessed as amyloid beta40 level after 2 hrs by ELISA
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 353.88, ALogP 3.54, HBA 3, HBD 1, PSA 66.06, QED 0.91
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N[C@H](CCNC(=O)OCc2ccccc2)C(=O)NO)cc1
InChIKey: YAYGKNVDBLFWFW-HXUWFJFHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of ADAM-17 in human SKOV3 cells transfected with luciferase gene assessed as inhibition of pervanadate-induced sALCAM release incubated for 30 mins prior to pervanadate induction measured after 90 mins by ELISA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 475.52, ALogP 1.56, HBA 7, HBD 4, PSA 143.06, QED 0.22
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N[C@H](CCN2C(=O)c3ccccc3C2=O)C(=O)NO)cc1
InChIKey: MWMRJYLEVAWDDL-LJQANCHMSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 by fluorometric assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 471.49, ALogP 0.93, HBA 7, HBD 3, PSA 142.11, QED 0.21
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N(CC(C)C)[C@H](CCN2C(=O)c3ccccc3C2=O)C(=O)NO)cc1
InChIKey: WMJKIJLFVOMJDF-HSZRJFAPSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 by fluorometric assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 527.6, ALogP 2.3, HBA 7, HBD 2, PSA 133.32, QED 0.2
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(C5CCOCC5)nc(N5C6CCC5COC6)n4)cc3)cc2)CC1
InChIKey: QUBPQLLMMSZSGD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 640.79, ALogP 4.61, HBA 9, HBD 2, PSA 125.05, QED 0.38
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4cccc(-c5cc(F)c(CN6CCS(=O)(=O)CC6)c(F)c5)c4n3)cn2)CC1
InChIKey: JVJAREODIMVDGM-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant GST tagged TYK2 protein after 60 mins using FITC-Ahx-KKSRGDYMTMQIG-NH2 substrate
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 564.66, ALogP 3.62, HBA 8, HBD 0, PSA 82.53, QED 0.36
Compound (SMILES): Fc1cc(-c2cccc3ncc(-c4cnn(C5CCNCC5)c4)nc23)cc(F)c1CN1CCOCC1
InChIKey: IBPVXAOOVUAOKJ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant GST tagged TYK2 protein after 60 mins using FITC-Ahx-KKSRGDYMTMQIG-NH2 substrate
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 490.56, ALogP 4.2, HBA 7, HBD 1, PSA 68.1, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1cc2cnn(-c3ccc(F)cc3F)c2n(C)c1=O
InChIKey: XQRUWZMHPKNIDA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Binding affinity to Lck by scintillation proximity assay
Measurement: Kd = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 434.45, ALogP 3.87, HBA 5, HBD 1, PSA 68.92, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1cc2cnn(-c3c(F)cccc3F)c2n(C)c1=O
InChIKey: BTFCCPKDGZFGPR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to p38alpha by scintillation proximity assay
Measurement: Kd = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 434.45, ALogP 3.87, HBA 5, HBD 1, PSA 68.92, QED 0.53
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(-c4ccc(Cl)cc4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: WWMWBLWTLDFTOG-ARFHVFGLSA-N
Target: Deoxynucleoside kinase (SINGLE PROTEIN), Drosophila melanogaster
UniProt: Q9XZT6
Assay: Inhibition of Drosophila melanogaster multifunctional deoxynucleoside kinase assessed as inhibition of [methyl-3H]dThd phosphorylation after 30 mins by scintillation counting
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 403.83, ALogP 1.28, HBA 8, HBD 2, PSA 115.03, QED 0.68
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(-c4ccc(Cl)c(Cl)c4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: WIFKLHLTMFBZJV-ARFHVFGLSA-N
Target: Deoxynucleoside kinase (SINGLE PROTEIN), Drosophila melanogaster
UniProt: Q9XZT6
Assay: Inhibition of Drosophila melanogaster multifunctional deoxynucleoside kinase assessed as inhibition of [methyl-3H]dThd phosphorylation after 30 mins by scintillation counting
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 438.27, ALogP 1.93, HBA 8, HBD 2, PSA 115.03, QED 0.64
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(-c4ccccn4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: KEBQIHFEQIBHOQ-RRFJBIMHSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Inhibition of human TK1 by liquid scintillation counting
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 370.37, ALogP 0.02, HBA 9, HBD 2, PSA 127.92, QED 0.66
Compound (SMILES): c1ccc(-c2ccc(CCc3nc(CC4CCCC4)c[nH]3)cc2)nc1
InChIKey: SARUJZSBTHIJFH-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 331.46, ALogP 4.99, HBA 2, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3ccccn3)cc2)n1
InChIKey: WVAKRQOMAINQPU-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 333.48, ALogP 5.24, HBA 2, HBD 1, PSA 41.57, QED 0.64
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3cccnc3)cc2)n1
InChIKey: XIDSDIGHYCDNCQ-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 333.48, ALogP 5.24, HBA 2, HBD 1, PSA 41.57, QED 0.64
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3ccncc3)cc2)n1
InChIKey: MWYNMVOIARFUJK-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 333.48, ALogP 5.24, HBA 2, HBD 1, PSA 41.57, QED 0.64
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3cccc(C)n3)cc2)n1
InChIKey: VJXWSROEQCKQGJ-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 347.51, ALogP 5.54, HBA 2, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): Cc1cncc(CC2=C(CCN(C)C)Cc3ccccc32)n1
InChIKey: IVVSQFRLZUQKBC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetilide from human ERG
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 293.41, ALogP 3.29, HBA 3, HBD 0, PSA 29.02, QED 0.85
Compound (SMILES): CCCC[C@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: ZSNFEMNRWFDMNU-HOTMZDKISA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestinal maltase using moltose as substrate
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 219.28, ALogP -1.41, HBA 5, HBD 5, PSA 92.95, QED 0.4
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](n3cc(-c4ccc(Cl)cc4)nn3)[C@@H](CO)O2)cc1/C=C/Br
InChIKey: MNYPSYJHVXNBMF-CGXZTUQUSA-N
Target: Thymidine kinase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O00142
Assay: Competitive inhibition of human recombinant mitochondrial thymidine kinase 2 using ATP as substrate by Lineweaver-Burke plotting
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 494.73, ALogP 2.34, HBA 8, HBD 2, PSA 115.03, QED 0.56
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3cccc(O)n3)cc2)n1
InChIKey: CQGYWEOGNSVKSP-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 349.48, ALogP 4.94, HBA 3, HBD 2, PSA 61.8, QED 0.63
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3cccc(N)n3)cc2)n1
InChIKey: CDWIMKPECRQBRI-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 348.49, ALogP 4.82, HBA 3, HBD 2, PSA 67.59, QED 0.64
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3cccc(C#N)n3)cc2)n1
InChIKey: MVQMDJWCPZYYJP-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 358.49, ALogP 5.11, HBA 3, HBD 1, PSA 65.36, QED 0.64
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3ccc(F)cn3)cc2)n1
InChIKey: KYTBMJJCUATLFE-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 351.47, ALogP 5.37, HBA 2, HBD 1, PSA 41.57, QED 0.62
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3ccns3)cc2)n1
InChIKey: GRCKAQPBPSKRBX-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 339.51, ALogP 5.3, HBA 3, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): Cc1nccnc1CC1=C(CCN(C)C)Cc2ccccc21
InChIKey: LLKGAHXEIBHUNC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetilide from human ERG
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 293.41, ALogP 3.29, HBA 3, HBD 0, PSA 29.02, QED 0.85
Compound (SMILES): Cc1cnc(CC2=C(CCN(C)C)Cc3ccccc32)cn1
InChIKey: LCEUDZGEEHIOMS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetilide from human ERG
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 293.41, ALogP 3.29, HBA 3, HBD 0, PSA 29.02, QED 0.85
Compound (SMILES): COc1nccnc1CC1=C(CCN(C)C)Cc2ccccc21
InChIKey: QKNADAQNYDFJFJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 309.41, ALogP 2.99, HBA 4, HBD 0, PSA 38.25, QED 0.82
Compound (SMILES): CN(C)CCC1=C(Cc2cccnn2)c2ccccc2C1
InChIKey: JYRXHQCPLUTCMM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetilide from human ERG
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 279.39, ALogP 2.98, HBA 3, HBD 0, PSA 29.02, QED 0.84
Compound (SMILES): CN(C)CCC1=C(Cc2ncccn2)c2ccccc2C1
InChIKey: SNPICWUEPVAZAM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetilide from human ERG
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 279.39, ALogP 2.98, HBA 3, HBD 0, PSA 29.02, QED 0.84
Compound (SMILES): CCCCCC[C@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: CNCWFVJLRHKDJX-RMPHRYRLSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestinal maltase using moltose as substrate
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 247.33, ALogP -0.63, HBA 5, HBD 5, PSA 92.95, QED 0.4
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2cc(F)c(F)cc2F)CC1
InChIKey: FBNCSUZBGQASMG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 478.47, ALogP 1.57, HBA 6, HBD 0, PSA 93.22, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1cc2cnn(-c3ccccc3F)c2n(C)c1=O
InChIKey: GYWNOAVEKDTRBQ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Binding affinity to c-Kit by scintillation proximity assay
Measurement: Kd = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 416.46, ALogP 3.73, HBA 5, HBD 1, PSA 68.92, QED 0.55
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3csnn3)cc2)n1
InChIKey: APZIDMYPKSRDGT-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 340.5, ALogP 4.69, HBA 4, HBD 1, PSA 54.46, QED 0.68
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3cnsc3)cc2)n1
InChIKey: WAJFKFSHTYDHTE-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 339.51, ALogP 5.3, HBA 3, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3cnccn3)cc2)n1
InChIKey: WMYBOXWNDQSHHB-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 334.47, ALogP 4.63, HBA 3, HBD 1, PSA 54.46, QED 0.69
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-n3cccn3)cc2)n1
InChIKey: IHPQVRDFFGMWRN-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 322.46, ALogP 4.36, HBA 3, HBD 1, PSA 46.5, QED 0.7
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-n3cncn3)cc2)n1
InChIKey: FUZUDDMIKYZEQI-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 323.44, ALogP 3.75, HBA 4, HBD 1, PSA 59.39, QED 0.72
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-n3ccnn3)cc2)n1
InChIKey: KEVUKBLXWDZLED-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 323.44, ALogP 3.75, HBA 4, HBD 1, PSA 59.39, QED 0.72
Compound (SMILES): C#Cc1cccc(Nc2ccnc3cc(OCCOC)c(OCCOC)cc23)c1
InChIKey: ZQYQKUIFZATHRG-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Inhibition of tracer 5 binding to human N-terminal nano luciferase-fused GAK expressed in HEK293 cells measured after 2 hrs by nanoBRET assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 392.46, ALogP 4.01, HBA 6, HBD 1, PSA 61.84, QED 0.42
Compound (SMILES): COc1nccnc1[C@H](C)C1=C(CCN(C)C)Cc2ccccc21
InChIKey: VNNFGZRIODMCIW-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 323.44, ALogP 3.55, HBA 4, HBD 0, PSA 38.25, QED 0.81
Compound (SMILES): C[C@H](C1=C(CCN(C)C)Cc2ccccc21)c1nccs1
InChIKey: DTQWVENQVGQFAP-CYBMUJFWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 298.46, ALogP 4.21, HBA 3, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): Cc1csc([C@H](C)C2=C(CCN(C)C)Cc3ccccc32)n1
InChIKey: SQDIKQKCDLMHCF-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 312.48, ALogP 4.52, HBA 3, HBD 0, PSA 16.13, QED 0.81
Compound (SMILES): Cc1ccc2c(c1)CC(CCN(C)C)=C2Cc1cnccn1
InChIKey: CZXWYWSRENNIBD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 293.41, ALogP 3.29, HBA 3, HBD 0, PSA 29.02, QED 0.85
Compound (SMILES): COc1ccc2c(c1)CC(CCN(C)C)=C2Cc1cnccn1
InChIKey: VWGHJDXVTAUEQY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 309.41, ALogP 2.99, HBA 4, HBD 0, PSA 38.25, QED 0.82
Compound (SMILES): CN(C)CCC1=C(Cc2cnccn2)c2ccc(Cl)cc2C1
InChIKey: UUEDQZRCAVWNIH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 313.83, ALogP 3.63, HBA 3, HBD 0, PSA 29.02, QED 0.84
Compound (SMILES): CCc1nc(CN2CCN(c3cccn4cc(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c(C)[nH]1
InChIKey: QMCIWSPCULJWEO-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Antagonist activity at GNRH receptor in rat pituitary cells assessed as inhibition of D-Trp6-GnRH-induced LH accumulation after 3 hrs by RIA
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 456.64, ALogP 5.21, HBA 5, HBD 1, PSA 52.46, QED 0.45
Compound (SMILES): NC(CCP(=O)(O)CCC(=O)O)C(=O)O
InChIKey: CIOKCIBFBZYLCA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Agonist activity at rat mGlu2 receptor expressed in HEK293 cells assessed as increase in intracellular calcium level after 1 hr by fluorescence microplate reader
Measurement: EC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 239.16, ALogP -0.47, HBA 4, HBD 4, PSA 137.92, QED 0.44
Compound (SMILES): N[C@@H](CCP(=O)(O)CCC(=O)O)C(=O)O
InChIKey: CIOKCIBFBZYLCA-YFKPBYRVSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist activity at mGlu4 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 5940 nM (pChEMBL 5.230000019073486)
Descriptors: MW 239.16, ALogP -0.47, HBA 4, HBD 4, PSA 137.92, QED 0.44
Compound (SMILES): N[C@@H](CCP(=O)(O)CC(=O)O)C(=O)O
InChIKey: QNZCMPXFRMGKRU-BYPYZUCNSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70579
Assay: Agonist activity at rat mGlu8 receptor expressed in HEK293 cells co-transfected with G-protein alpha and EAAC1 assessed as increase in intracellular calcium level after 1 hr by fluorescence microplate reader
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 225.14, ALogP -0.86, HBA 4, HBD 4, PSA 137.92, QED 0.43
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-n3ncnn3)cc2)n1
InChIKey: GMVHACDFLPWRML-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 324.43, ALogP 3.15, HBA 5, HBD 1, PSA 72.28, QED 0.72
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(N3CCCCC3)cc2)n1
InChIKey: OMPTWLRWWRWONS-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 339.53, ALogP 5.16, HBA 2, HBD 1, PSA 31.92, QED 0.75
Compound (SMILES): C#Cc1cccc(Nc2ccnc3cc(OC)c(OC)cc23)c1
InChIKey: WMAOMQUWVSXRPR-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Inhibition of tracer 5 binding to human N-terminal nano luciferase-fused GAK expressed in HEK293 cells measured after 2 hrs by nanoBRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 304.35, ALogP 3.98, HBA 4, HBD 1, PSA 43.38, QED 0.74
Compound (SMILES): CN(C)CCC1=C(Cc2cnccn2)c2ccc(F)cc2C1
InChIKey: UHPLDFSEISHDBD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 297.38, ALogP 3.12, HBA 3, HBD 0, PSA 29.02, QED 0.85
Compound (SMILES): COc1nccnc1CC1=C(CCN(C)C)Cc2cc(Cl)ccc21
InChIKey: NRNPLYWFPSCQAF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 343.86, ALogP 3.64, HBA 4, HBD 0, PSA 38.25, QED 0.8
Compound (SMILES): COc1nccnc1CC1=C(CCN(C)C)Cc2cc(F)ccc21
InChIKey: HPVUAGMZZRSSHI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetilide from human ERG
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 327.4, ALogP 3.13, HBA 4, HBD 0, PSA 38.25, QED 0.82
Compound (SMILES): CN(C)CCC1=C(Cc2cccnn2)c2ccc(Cl)cc2C1
InChIKey: RJAXVZUSTIFVGP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetilide from human ERG
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 313.83, ALogP 3.63, HBA 3, HBD 0, PSA 29.02, QED 0.84
Compound (SMILES): CN(C)CCC1=C(Cc2cccnn2)c2ccc(F)cc2C1
InChIKey: YVEWHDHDFNFTCD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetilide from human ERG
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 297.38, ALogP 3.12, HBA 3, HBD 0, PSA 29.02, QED 0.85
Compound (SMILES): Cc1ccc2c(c1)CC(CCN(C)C)=C2[C@@H](C)c1cnccn1
InChIKey: OWMBYQVIMDTSAW-HNNXBMFYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 307.44, ALogP 3.85, HBA 3, HBD 0, PSA 29.02, QED 0.84
Compound (SMILES): CCn1cnc(CN2CCN(c3cccn4cc(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c1C
InChIKey: XOVVOPXYEWLASI-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Antagonist activity at GNRH receptor in rat pituitary cells assessed as inhibition of D-Trp6-GnRH-induced LH accumulation after 3 hrs by RIA
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 456.64, ALogP 5.15, HBA 6, HBD 0, PSA 41.6, QED 0.42
Compound (SMILES): CSc1nn2c3c(cnc2c1S(=O)(=O)c1ccccc1)CCC3
InChIKey: HNKMZOVFZLBOBK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Competitive Binding Assay: Determination of tested compounds binding with 5-HT6 receptors was carried out according to the method described in [Monsma F J Jr, Shen Y, Ward R P, Hamblin M W and Sibley D R, Cloning and expression of a novel serotonin receptor with high affinity for tricyclic psychotropic drugs. Mol. Pharmacol. 43:320-327, 1993].
Measurement: IC50 = 0.986 nM (pChEMBL 9.010000228881836)
Descriptors: MW 345.45, ALogP 2.77, HBA 6, HBD 0, PSA 64.33, QED 0.68
Compound (SMILES): CSc1nn2c3c(cnc2c1S(=O)(=O)c1ccccc1)CCCC3
InChIKey: GALCAARNDAQXPY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 receptor in HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation pretreated for 15 mins before serotonin challenge measured after 30 mins
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 359.48, ALogP 3.16, HBA 6, HBD 0, PSA 64.33, QED 0.67
Compound (SMILES): CSc1nn2cc3c(nc2c1S(=O)(=O)c1ccccc1)CCCC3
InChIKey: LVYXOTAIHBHCBG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Functional Assay: Compounds of general formulas 1 and 2 were tested for their ability to prevent 5-HT6 receptors activation by serotonin. HEK 293 cells (cells of human embryo's kidney) with artificially expressed 5-HT6 receptor, activation of which by serotonin leads to increasing the concentration of intracellular cAMP were used. The content of intracellular cAMP was determined using reagent kit LANCE cAMP (PerkinElmer) according to the method described by the manufacturer of the kit [http://las.perkinelmer.com/content/Manuals/MAN_LANCEcAMP384KitUser.pdf]. Effectiveness of compounds was estimated by their ability to reduce the content of intracellular cAMP induced by serotonin.
Measurement: IC50 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 359.48, ALogP 3.16, HBA 6, HBD 0, PSA 64.33, QED 0.67
Compound (SMILES): CSc1nn2c3c(c(C)nc2c1S(=O)(=O)c1ccccc1)CCCC3
InChIKey: NQIHLPFBLRKBRZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 receptor in HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation pretreated for 15 mins before serotonin challenge measured after 30 mins
Measurement: IC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 373.5, ALogP 3.47, HBA 6, HBD 0, PSA 64.33, QED 0.66
Compound (SMILES): CSc1nn2c(C)c3c(nc2c1S(=O)(=O)c1ccccc1)CCCC3
InChIKey: WKNMEUSGOJIXHX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Competitive Binding Assay: Determination of tested compounds binding with 5-HT6 receptors was carried out according to the method described in [Monsma F J Jr, Shen Y, Ward R P, Hamblin M W and Sibley D R, Cloning and expression of a novel serotonin receptor with high affinity for tricyclic psychotropic drugs. Mol. Pharmacol. 43:320-327, 1993].
Measurement: IC50 = 1.46 nM (pChEMBL 8.84000015258789)
Descriptors: MW 373.5, ALogP 3.47, HBA 6, HBD 0, PSA 64.33, QED 0.66
Compound (SMILES): N[C@@H](CCP(=O)(O)CCCC(=O)O)C(=O)O
InChIKey: UWTAKVXESRYQRN-LURJTMIESA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35349
Assay: Agonist activity at rat mGlu6 receptor expressed in HEK293 cells co-transfected with G-protein alpha and EAAC1 assessed as increase in intracellular inositol phosphate accumulation after 1 hr by scintillation counting
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 253.19, ALogP -0.08, HBA 4, HBD 4, PSA 137.92, QED 0.44
Compound (SMILES): N[C@@H](CCP(=O)(O)/C=C/C(=O)O)C(=O)O
InChIKey: YSSZPJMQTGZZCC-FYTLMZHYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Agonist activity at rat mGlu7 receptor expressed in HEK293 cells co-transfected with G-protein alpha and EAAC1 assessed as increase in intracellular calcium level after 1 hr by fluorescence microplate reader
Measurement: EC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 237.15, ALogP -0.34, HBA 4, HBD 4, PSA 137.92, QED 0.37
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(CCC2CCN(C(=O)c3ccccc3)CC2)C1
InChIKey: MCEPAFGIBULHLP-XMMPIXPASA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human THP1 cells assessed as inhibition of MCP1-induced chemotaxis after 1 hr by crystal violet staining
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 530.59, ALogP 3.57, HBA 4, HBD 2, PSA 81.75, QED 0.55
Compound (SMILES): COc1ccc2c(c1)CC(CCN(C)C)=C2[C@@H](C)c1cnccn1
InChIKey: PIHREWZGYZJCNQ-AWEZNQCLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 323.44, ALogP 3.55, HBA 4, HBD 0, PSA 38.25, QED 0.81
Compound (SMILES): COc1nccnc1[C@H](C)C1=C(CCN(C)C)Cc2cc(C)ccc21
InChIKey: LHYWGVZKOTTYSZ-OAHLLOKOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity at M1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 337.47, ALogP 3.86, HBA 4, HBD 0, PSA 38.25, QED 0.8
Compound (SMILES): COc1ccc2c(c1)CC(CCN(C)C)=C2[C@@H](C)c1nccnc1OC
InChIKey: AIGMIQVSRPRWAQ-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 353.47, ALogP 3.56, HBA 5, HBD 0, PSA 47.48, QED 0.76
Compound (SMILES): COc1nccnc1[C@H](C)C1=C(CCN(C)C)Cc2cc(F)ccc21
InChIKey: ABDWUBPDHWDFCV-CYBMUJFWSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Inhibition of H2 receptor
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 341.43, ALogP 3.69, HBA 4, HBD 0, PSA 38.25, QED 0.8
Compound (SMILES): C[C@H](C1=C(CCN(C)C)Cc2cc(F)ccc21)c1nccs1
InChIKey: IBILQKIYEWGQDQ-GFCCVEGCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetilide from human ERG
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 316.44, ALogP 4.35, HBA 3, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): Cc1ccc2c(c1)CC(CCN(C)C)=C2[C@@H](C)c1nccs1
InChIKey: PKONXOYDGGORHO-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 312.48, ALogP 4.52, HBA 3, HBD 0, PSA 16.13, QED 0.81
Compound (SMILES): CC(C)(C)c1ccc(-c2cn3cccc(N4CCN(Cc5c[nH]c(=O)[nH]c5=O)CC4)c3n2)cc1
InChIKey: XURGKEWTAREMQZ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Antagonist activity at GNRH receptor in rat pituitary cells assessed as inhibition of D-Trp6-GnRH-induced LH accumulation after 3 hrs by RIA
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 458.57, ALogP 3, HBA 6, HBD 2, PSA 89.5, QED 0.49
Compound (SMILES): CCn1cc(CN2CCN(c3cccn4cc(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c(=O)[nH]c1=O
InChIKey: AFAITHRNRONGKR-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Antagonist activity at GNRH receptor in rat pituitary cells assessed as inhibition of D-Trp6-GnRH-induced LH accumulation after 3 hrs by RIA
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 486.62, ALogP 3.49, HBA 7, HBD 1, PSA 78.64, QED 0.47
Compound (SMILES): CC(C)(C)c1ccc(-c2cn3cccc(N4CCN(Cc5cnc6ccccc6n5)CC4)c3n2)cc1
InChIKey: WOAMDMFWAMZNGK-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Antagonist activity at GNRH receptor in rat pituitary cells assessed as inhibition of D-Trp6-GnRH-induced LH accumulation after 3 hrs by RIA
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 476.63, ALogP 5.56, HBA 6, HBD 0, PSA 49.56, QED 0.34
Compound (SMILES): CC(C)(C)c1ccc(-c2cn3cccc(N4CCN(Cc5ccc6nccnc6c5)CC4)c3n2)cc1
InChIKey: GZNCTLDXQUBFSD-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Antagonist activity at GNRH receptor in rat pituitary cells assessed as inhibition of D-Trp6-GnRH-induced LH accumulation after 3 hrs by RIA
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 476.63, ALogP 5.56, HBA 6, HBD 0, PSA 49.56, QED 0.34
Compound (SMILES): NCCCCN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21
InChIKey: WVLHHLRVNDMIAR-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]SDF-1-alpha from CXCR4 in human CEM-CCRF cells by liquid scintillation counting
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 349.48, ALogP 3.58, HBA 4, HBD 2, PSA 70.83, QED 0.64
Compound (SMILES): CC(=O)NC(C)(C)[C@@H]1CC2(CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)c2cc(Cl)c(C)cc21
InChIKey: KMNARKQYUZICHM-ZRRKCSAHSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-alpha-MSH from human MC3R expressed in CHO cells
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 600.19, ALogP 6.7, HBA 3, HBD 1, PSA 52.65, QED 0.43
Compound (SMILES): CC(=O)NC(C)(C)[C@H]1CC2(CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)c2cc(Cl)c(C)cc21
InChIKey: KMNARKQYUZICHM-REUBFRLUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in CHO cells assessed as increase of alpha-MSH-stimulated cAMP release pretreated for 10 mins before alpha-MSH challenge measured after 40 mins
Measurement: EC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 600.19, ALogP 6.7, HBA 3, HBD 1, PSA 52.65, QED 0.43
Compound (SMILES): N[C@@H](CCP(=O)(O)CC(Cl)C(=O)O)C(=O)O
InChIKey: FQUOPRSIELVFTB-AKGZTFGVSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Agonist activity at rat mGlu7 receptor expressed in HEK293 cells co-transfected with G-protein alpha and EAAC1 assessed as increase in intracellular calcium level after 1 hr by fluorescence microplate reader
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.61, ALogP -0.25, HBA 4, HBD 4, PSA 137.92, QED 0.37
Compound (SMILES): N[C@@H](CCP(=O)(O)CC(CC(=O)O)C(=O)O)C(=O)O
InChIKey: PGKLRXONCFHSCZ-GDVGLLTNSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70579
Assay: Agonist activity at rat mGlu8 receptor expressed in HEK293 cells co-transfected with G-protein alpha and EAAC1 assessed as increase in intracellular calcium level after 1 hr by fluorescence microplate reader
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 297.2, ALogP -0.77, HBA 5, HBD 5, PSA 175.22, QED 0.34
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCO)S(C)(=O)=O)c(C3CC3)cc12
InChIKey: WTDWVLJJJOTABN-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 2a NS5B polymerase infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 446.5, ALogP 3.23, HBA 5, HBD 2, PSA 99.85, QED 0.58
Compound (SMILES): COc1ccc2c(c1)CC(CCN(C)C)=C2[C@@H](C)c1nccs1
InChIKey: YYRVJJWBIQUZNR-CYBMUJFWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 328.48, ALogP 4.22, HBA 4, HBD 0, PSA 25.36, QED 0.79
Compound (SMILES): Cc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCc3nc(-c4ccc(Cl)cc4)oc3C)cc2)cc1
InChIKey: QNBMJPHGJSBCGA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human His-tagged PPARgamma LBD (Q203-Y477) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 141.4 nM (pChEMBL 6.849999904632568)
Descriptors: MW 535, ALogP 6.32, HBA 6, HBD 1, PSA 102.1, QED 0.25
Compound (SMILES): O=C(O)COc1nn(Cc2ccccc2)c2ccccc12
InChIKey: BYFMCKSPFYVMOU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 282.3, ALogP 2.55, HBA 4, HBD 1, PSA 64.35, QED 0.78
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(CCC2CCN(C(=O)c3ccccc3F)CC2)C1
InChIKey: XSXFFJJDVGJPJE-JOCHJYFZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human THP1 cells assessed as inhibition of MCP1-induced chemotaxis after 1 hr by crystal violet staining
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 548.58, ALogP 3.71, HBA 4, HBD 2, PSA 81.75, QED 0.49
Compound (SMILES): Cc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCc3nc(-c4ccc(Cl)cc4)oc3C)cc2)cc1
InChIKey: VRDAVFHETQPZNA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human His-tagged PPARgamma LBD (Q203-Y477) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 247.8 nM (pChEMBL 6.610000133514404)
Descriptors: MW 520.97, ALogP 6.28, HBA 6, HBD 1, PSA 102.1, QED 0.28
Compound (SMILES): Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCCc3nc(-c4ccc(Cl)cc4)oc3C)c2)cc1
InChIKey: UQBCHBGORUKRAW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human His-tagged PPARgamma LBD (Q203-Y477) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 535, ALogP 6.32, HBA 6, HBD 1, PSA 102.1, QED 0.25
Compound (SMILES): Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3nc(-c4ccc(Cl)cc4)oc3C)c2)cc1
InChIKey: HUZRXZVIBUNCKL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human His-tagged PPARgamma LBD (Q203-Y477) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 2789 nM (pChEMBL 5.550000190734863)
Descriptors: MW 520.97, ALogP 6.28, HBA 6, HBD 1, PSA 102.1, QED 0.28
Compound (SMILES): CCC(=O)N(Cc1cccc(CNC(=N)N)c1)C1CCN(CCc2ccccc2)CC1
InChIKey: AQTLLNFIIZDSEL-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membrane
Measurement: Ki = 43.5 nM (pChEMBL 7.360000133514404)
Descriptors: MW 421.59, ALogP 3.12, HBA 3, HBD 3, PSA 85.45, QED 0.43
Compound (SMILES): CCC(=O)/C(=C\c1cccc(CNC(=N)N)c1)C1CCN(CCc2ccccc2)CC1
InChIKey: LXDISLJEMANODO-MOHJPFBDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membrane
Measurement: Ki = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 418.59, ALogP 3.99, HBA 3, HBD 3, PSA 82.21, QED 0.33
Compound (SMILES): CCC(=O)/C(=C/c1cccc(CNC(=N)N)c1)C1CCN(CCc2ccccc2)CC1
InChIKey: LXDISLJEMANODO-HKOYGPOVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membrane
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 418.59, ALogP 3.99, HBA 3, HBD 3, PSA 82.21, QED 0.33
Compound (SMILES): CCC(=O)N(Cc1cccc(C)c1)C1CCN(CCc2ccccc2)CC1
InChIKey: MZSFZQSYRHNECT-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membrane
Measurement: Ki = 6820 nM (pChEMBL 5.170000076293945)
Descriptors: MW 364.53, ALogP 4.44, HBA 2, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MEFKEPWMEQBLKI-AIRLBKTGSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Activity of human PNMT K57A mutant assessed as phenylethanolamine methylation
Measurement: Kd = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 398.45, ALogP -3.26, HBA 11, HBD 4, PSA 185.46, QED 0.34
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(CCC2CCN(C(=O)c3cc(F)ccc3F)CC2)C1
InChIKey: JOIKNLCNOLUIEO-JOCHJYFZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human THP1 cells assessed as inhibition of MCP1-induced chemotaxis after 1 hr by crystal violet staining
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 566.57, ALogP 3.85, HBA 4, HBD 2, PSA 81.75, QED 0.48
Compound (SMILES): Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3oc(-c4ccc(Cl)cc4)nc3C)c2)cc1
InChIKey: ZIBSWHKBQDUZFU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human His-tagged PPARgamma LBD (Q203-Y477) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 3546 nM (pChEMBL 5.449999809265137)
Descriptors: MW 520.97, ALogP 6.28, HBA 6, HBD 1, PSA 102.1, QED 0.28
Compound (SMILES): Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3sc(-c4ccc(Cl)cc4)nc3C)c2)cc1
InChIKey: HXOBOMSWNSTKJY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human His-tagged PPARgamma LBD (Q203-Y477) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 4057 nM (pChEMBL 5.389999866485596)
Descriptors: MW 537.04, ALogP 6.74, HBA 6, HBD 1, PSA 88.96, QED 0.25
Compound (SMILES): Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3nc(-c4ccc(Cl)cc4)sc3C)c2)cc1
InChIKey: HPRCKBOWJYALMP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human His-tagged PPARgamma LBD (Q203-Y477) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 3362 nM (pChEMBL 5.46999979019165)
Descriptors: MW 537.04, ALogP 6.74, HBA 6, HBD 1, PSA 88.96, QED 0.25