lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: AGBBPVCMSXHJNT-CMOCDZPBSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human Y4R expressed in HEK293T cells co-expressing ARRB2 assessed as induction of beta-arrestin2 recruitment measured for 40 mins by D-luciferin based luminescence assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 619.77, ALogP -1.96, HBA 8, HBD 12, PSA 286.45, QED 0.04
Compound (SMILES): Cc1cc(/C=C/C=C/c2ccc(N(C)C)cc2)cc(C)[n+]1CCCCCc1c[nH]cn1.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: APWOSIJGLAZRMM-UHFFFAOYSA-M
Target: Histamine H4 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q91ZY2
Assay: Binding affinity to mouse recombinant NLuc/GPCR-fused H4R expressed in HEK293T cells measured after 30 mins by furimazine substrate based BRET assay
Measurement: Kd = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 415.61, ALogP 5.52, HBA 2, HBD 1, PSA 35.8, QED 0.27
Compound (SMILES): N#Cc1cnc2cc(OC[C@H](O)CO)c(NC(=O)CC3CSSC3)cc2c1Nc1ccc(OCc2cccc(F)c2)c(Cl)c1
InChIKey: UVWRRZRGHPHHLL-HSZRJFAPSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Kinase assay: KINOMEscan is based on a competition binding assay that quantitatively measures the ability of a compound to compete with an immobilized, active-site directed ligand. The assay is performed by combining three components: DNA-tagged kinase; immobilized ligand; and a test compound. The ability of the test compound to compete with the immobilized ligand is measured via quantitative PCR of the DNA tag.For most assays, kinase-tagged T7 phage strains were prepared in an E. coli host derived from the BL21 strain. E. coli were grown to log-phase and infected with T7 phage and incubated with shaking at 32° C. until lysis. The lysates were centrifuged and filtered to remove cell debris. The remaining kinases were produced in HEK-293 cells and subsequently tagged with DNA for qPCR detection. Streptavidin-coated magnetic beads were treated with biotinylated small molecule ligands for 30 minutes at room temperature to generate affinity resins for kinase assays. The liganded beads were blocked with excess biotin and washed with blocking buffer (SeaBlock (Pierce), 1% BSA, 0.05% Tween 20, 1 mM DTT) to remove unbound ligand and to reduce nonspecific binding. Binding reactions were assembled by combining kinases, liganded affinity beads, and test compounds in 1× binding buffer (20% SeaBlock, 0.17×PBS, 0.05% Tween 20, 6 mM DTT). All reactions were performed in polystyrene 96-well plates in a final volume of 0.135 ml. The assay plates were incubated at room temperature with shaking for 1 hour and the affinity beads were washed with wash buffer (1×PBS, 0.05% Tween 20). The beads were then re-suspended in elution buffer (1×PBS, 0.05% Tween 20, 0.5 M non-biotinylated affinity ligand) and incubated at room temperature with shaking for 30 minutes. The kinase concentration in the eluates was measured by qPCR.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 655.17, ALogP 6.29, HBA 10, HBD 4, PSA 136.73, QED 0.13
Compound (SMILES): CC(=O)N1CCC(c2ccc(-c3cc(C(=O)O)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)CC1
InChIKey: AFRXCTUPOJKNDG-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity to beta3 (unknown origin)
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 517.55, ALogP 7.62, HBA 2, HBD 1, PSA 57.61, QED 0.3
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: JCRVCNMDDFQPJX-IRGGMKSGSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human Y4R expressed in HEK293T cells co-expressing ARRB2 assessed as induction of beta-arrestin2 recruitment measured for 40 mins by D-luciferin based luminescence assay
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 803.97, ALogP -3.3, HBA 10, HBD 16, PSA 394.52, QED 0.02
Compound (SMILES): COc1c(OCCOCCOCCOc2ccc(C3CCN(c4ccn5c(CC6CC6)nnc5c4Cl)CC3)cc2)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: SLBQKYUURZKYBP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14416
Assay: Displacement of [3H]-ketanserin from human 5HT2A/mGlu2 receptor expressed in HEK293 cell co-expressing Gqo5 membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 854.46, ALogP 8.5, HBA 11, HBD 0, PSA 99.89, QED 0.05
Compound (SMILES): CC(C)N(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(C(=O)NO)cc1
InChIKey: JVCQXJCACOCTST-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of N-terminal His-tagged full length human HDAC10 expressed in baculovirus expression system using FAM-TSRHK(Ac)KL-NH2 substrate incubated for 17 hrs by EMSA method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.34, ALogP 4.9, HBA 3, HBD 2, PSA 69.64, QED 0.41
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: VHDRCZPPRIRVKL-JPRYDEJLSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human Y4R expressed in HEK293T cells co-expressing ARRB2 assessed as induction of beta-arrestin2 recruitment measured for 40 mins by D-luciferin based luminescence assay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 1047.24
Compound (SMILES): CC(C)c1cc(COc2ccccc2CC(=O)O)cc(-c2ccc3c(c2)[C@H](N)CO3)c1
InChIKey: WQVBAYOMZJYFJK-HSZRJFAPSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human urokinase using fluorescent peptide as substrate by florescence assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 417.51, ALogP 5.08, HBA 4, HBD 2, PSA 81.78, QED 0.56
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CCCN)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: VHYRYVARWWZDRT-QPBWNTKFSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human Y4R expressed in HEK293T cells co-expressing ARRB2 assessed as induction of beta-arrestin2 recruitment measured for 40 mins by D-luciferin based luminescence assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 1161.38
Compound (SMILES): Cc1c(N2CCCC2)nc2ccc(Br)cc2c1C(=O)NC[C@H](CCC(=O)O)c1ccccc1Cl
InChIKey: YQOLEILXOBUDMU-KRWDZBQOSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Displacement of [3H]PGF2alpha from full-length recombinant human FP receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 544.88, ALogP 5.94, HBA 4, HBD 2, PSA 82.53, QED 0.37
Compound (SMILES): CCC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccnc(C5CC5)c4)nc(-c4ccccc4F)c3CC[C@H]12
InChIKey: CZPFBLHFGKUTTQ-TXVKUACNSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human full-length RORgammaT expressed in Jurkat cells co-transfected with 5 copies of ROR response element after 18 hrs by luciferase based reporter gene assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 492.6, ALogP 6.49, HBA 5, HBD 0, PSA 79.53, QED 0.41
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CCC(F)CC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: VZRCTKJCGGBKBW-NSHDSACASA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 649.52, ALogP 4.42, HBA 7, HBD 3, PSA 128.7, QED 0.36
Compound (SMILES): Cc1nccc2c1C(C)(C)Nc1cc(Br)ccc1-2
InChIKey: YBGLIPYAJPOYAD-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity to adrenoceptor alpha 2B (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 303.2, ALogP 4.48, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): CC(=O)N1CCC(c2ccc(-c3cc(C(=O)O)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)CC1
InChIKey: AFRXCTUPOJKNDG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of full length human ERG expressed in CHO cells by patch-clamp method
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 517.55, ALogP 7.62, HBA 2, HBD 1, PSA 57.61, QED 0.3
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: JCRVCNMDDFQPJX-IRGGMKSGSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ assessed as intracellular calcium mobilization measured for 43 secs in presence of coelenterazine by aequorin-reporter gene based luminescence assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 803.97, ALogP -3.3, HBA 10, HBD 16, PSA 394.52, QED 0.02
Compound (SMILES): COc1c(OCCOCCOCCOc2ccc(C3CCN(c4ccn5c(CC6CC6)nnc5c4Cl)CC3)cc2)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: SLBQKYUURZKYBP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGlu2 receptor expressed in HEK293 cells co-expressing Gqo5 assessed as increase in intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay
Measurement: EC50 = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 854.46, ALogP 8.5, HBA 11, HBD 0, PSA 99.89, QED 0.05
Compound (SMILES): CC(C)N(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(C(=O)NO)cc1
InChIKey: JVCQXJCACOCTST-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of C-terminal His-tagged human HDAC9 (604 to 1066residues) expressed in baculovirus expression system using FAM-RHK(TF-Ac)-NH2 substrate incubated for 3 hrs by EMSA method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.34, ALogP 4.9, HBA 3, HBD 2, PSA 69.64, QED 0.41
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: VHDRCZPPRIRVKL-JPRYDEJLSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ assessed as intracellular calcium mobilization measured for 43 secs in presence of coelenterazine by aequorin-reporter gene based luminescence assay
Measurement: EC50 = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 1047.24
Compound (SMILES): CC(C)c1cc(COc2ccccc2CC(=O)O)cc(-c2ccc3c(c2)[C@H](N)CO3)c1
InChIKey: WQVBAYOMZJYFJK-HSZRJFAPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 417.51, ALogP 5.08, HBA 4, HBD 2, PSA 81.78, QED 0.56
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CCCN)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: VHYRYVARWWZDRT-QPBWNTKFSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ assessed as intracellular calcium mobilization measured for 43 secs in presence of coelenterazine by aequorin-reporter gene based luminescence assay
Measurement: EC50 = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 1161.38
Compound (SMILES): Cc1c(N2CCCC2)nc2ccc(Br)cc2c1C(=O)NC[C@H](CCC(=O)O)c1ccccc1Cl
InChIKey: YQOLEILXOBUDMU-KRWDZBQOSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Displacement of [3H]PGF2alpha from full-length recombinant human FP receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 544.88, ALogP 5.94, HBA 4, HBD 2, PSA 82.53, QED 0.37
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CCC(F)CC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: VZRCTKJCGGBKBW-NSHDSACASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human whole blood assessed as IL-17A production incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 649.52, ALogP 4.42, HBA 7, HBD 3, PSA 128.7, QED 0.36
Compound (SMILES): Cc1nccc2c1C(C)(C)Nc1cc(Br)ccc1-2
InChIKey: YBGLIPYAJPOYAD-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity to adrenoceptor alpha 2A (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 303.2, ALogP 4.48, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: JCRVCNMDDFQPJX-IRGGMKSGSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ assessed as intracellular calcium mobilization measured for 43 secs in presence of coelenterazine by aequorin-reporter gene based luminescence assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 803.97, ALogP -3.3, HBA 10, HBD 16, PSA 394.52, QED 0.02
Compound (SMILES): COc1c(OCCOCCOCCOc2ccc(C3CCN(c4ccn5c(CC6CC6)nnc5c4Cl)CC3)cc2)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: SLBQKYUURZKYBP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGlu2 receptor expressed in HEK293 cells co-expressing Gqo5 assessed as increase in intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 854.46, ALogP 8.5, HBA 11, HBD 0, PSA 99.89, QED 0.05
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: VHDRCZPPRIRVKL-JPRYDEJLSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ assessed as intracellular calcium mobilization measured for 43 secs in presence of coelenterazine by aequorin-reporter gene based luminescence assay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 1047.24
Compound (SMILES): CC(C)c1cc(COc2ccccc2CC(=O)O)cc(-c2ccc3c(c2)[C@H](N)CO3)c1
InChIKey: WQVBAYOMZJYFJK-HSZRJFAPSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 417.51, ALogP 5.08, HBA 4, HBD 2, PSA 81.78, QED 0.56
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CCCN)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: VHYRYVARWWZDRT-QPBWNTKFSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ assessed as intracellular calcium mobilization measured for 43 secs in presence of coelenterazine by aequorin-reporter gene based luminescence assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 1161.38
Compound (SMILES): Cc1c(N2CCCC2)nc2ccc(Br)cc2c1C(=O)NC[C@H](CCC(=O)O)c1ccccc1Cl
InChIKey: YQOLEILXOBUDMU-KRWDZBQOSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Antagonist activity at human FPR expressed in human Chem-1 cells assessed as inhibition of PGF2alpha-induced calcium flux preincubated for 10 mins followed by PGF2alpha stimulation and measured for 120 secs by fluo-8 AM dye based fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 544.88, ALogP 5.94, HBA 4, HBD 2, PSA 82.53, QED 0.37
Compound (SMILES): Cc1nccc2c1C(C)(C)Nc1cc(Br)ccc1-2
InChIKey: YBGLIPYAJPOYAD-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to adrenoceptor alpha 1B (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 303.2, ALogP 4.48, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): COc1c(OCCOCCOCCOc2ccc(C3CCN(c4ccn5c(CC6CC6)nnc5c4Cl)CC3)cc2)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: SLBQKYUURZKYBP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive modulator activity at human mGlu2 receptor expressed in HEK293 cells co-expressing Gqo5 assessed as increase in intracellular Ca2+ mobilization incubated for 1 hr in presence of EC20 glutamate by Fluo-4 dye based fluorescence assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 854.46, ALogP 8.5, HBA 11, HBD 0, PSA 99.89, QED 0.05
Compound (SMILES): CC(C)c1cc(COc2ccccc2CC(=O)O)cc(-c2ccc3c(c2)[C@H](N)CO3)c1
InChIKey: WQVBAYOMZJYFJK-HSZRJFAPSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 417.51, ALogP 5.08, HBA 4, HBD 2, PSA 81.78, QED 0.56
Compound (SMILES): Cc1c(N2CCCC2)nc2ccc(Br)cc2c1C(=O)NC[C@H](CCC(=O)O)c1ccccc1Cl
InChIKey: YQOLEILXOBUDMU-KRWDZBQOSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43118
Assay: Antagonist activity at rat FPR stably expressed in CHO cells assessed as inhibition of PGF2alpha-induced calcium flux preincubated for 10 mins followed by PGF2alpha stimulation and measured for 120 secs by fluo-8 AM dye based fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 544.88, ALogP 5.94, HBA 4, HBD 2, PSA 82.53, QED 0.37
Compound (SMILES): Cc1nccc2c1C(C)(C)Nc1cc(Br)ccc1-2
InChIKey: YBGLIPYAJPOYAD-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to adrenoceptor alpha 1A (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 303.2, ALogP 4.48, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): COc1c(OCCOCCOCCOc2ccc(C3CCN(c4ccn5c(CC6CC6)nnc5c4Cl)CC3)cc2)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: SLBQKYUURZKYBP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive modulator activity at human mGlu2 receptor expressed in HEK293 cells co-expressing Gqo5 assessed as increase in intracellular Ca2+ mobilization incubated for 1 hr in presence of EC20 glutamate by Fluo-4 dye based fluorescence assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 854.46, ALogP 8.5, HBA 11, HBD 0, PSA 99.89, QED 0.05
Compound (SMILES): CC(C)c1cc(COc2ccccc2CC(=O)O)cc(-c2ccc3c(c2)[C@H](N)CO3)c1
InChIKey: WQVBAYOMZJYFJK-HSZRJFAPSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin)
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 417.51, ALogP 5.08, HBA 4, HBD 2, PSA 81.78, QED 0.56
Compound (SMILES): Cc1c(N2CCCC2)nc2ccc(Br)cc2c1C(=O)NC[C@H](CCC(=O)O)c1ccccc1Cl
InChIKey: YQOLEILXOBUDMU-KRWDZBQOSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43118
Assay: Antagonist activity at FPR in Wistar rat assessed as inhibition of PGF2alpha-induced uterus contraction
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 544.88, ALogP 5.94, HBA 4, HBD 2, PSA 82.53, QED 0.37
Compound (SMILES): Cc1nccc2c1C(C)(C)Nc1cc(Br)ccc1-2
InChIKey: YBGLIPYAJPOYAD-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity to beta1 adrenoceptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 303.2, ALogP 4.48, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): COc1c(OCCOCCOCCOc2ccc(C3CCN(c4ccn5c(CC6CC6)nnc5c4Cl)CC3)cc2)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: SLBQKYUURZKYBP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as inhibition of 5HT-induced intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 854.46, ALogP 8.5, HBA 11, HBD 0, PSA 99.89, QED 0.05
Compound (SMILES): CC(C)c1cc(COc2ccccc2CC(=O)O)cc(-c2ccc3c(c2)[C@H](N)CO3)c1
InChIKey: WQVBAYOMZJYFJK-HSZRJFAPSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D (unknown origin)
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 417.51, ALogP 5.08, HBA 4, HBD 2, PSA 81.78, QED 0.56
Compound (SMILES): Cc1c(N2CCCC2)nc2ccc(Br)cc2c1C(=O)NC[C@H](CCC(=O)O)c1ccccc1Cl
InChIKey: YQOLEILXOBUDMU-KRWDZBQOSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Mus musculus
UniProt: P43117
Assay: Antagonist activity at FPR in mouse NIH3T3 cells assessed as inhibition of PGF2alpha-induced cytokine induced neutrophil attracting chemokine production measured after 24 hrs by Bio-Rad assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 544.88, ALogP 5.94, HBA 4, HBD 2, PSA 82.53, QED 0.37
Compound (SMILES): Cc1nccc2c1C(C)(C)Nc1cc(Br)ccc1-2
InChIKey: YBGLIPYAJPOYAD-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity to adrenoceptor alpha 2C (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 303.2, ALogP 4.48, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): COc1c(OCCOCCOCCOc2ccc(C3CCN(c4ccn5c(CC6CC6)nnc5c4Cl)CC3)cc2)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: SLBQKYUURZKYBP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as inhibition of 5HT-induced intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay
Measurement: IC50 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 854.46, ALogP 8.5, HBA 11, HBD 0, PSA 99.89, QED 0.05
Compound (SMILES): CC(C)c1cc(COc2ccccc2CC(=O)O)cc(-c2ccc3c(c2)[C@H](N)CO3)c1
InChIKey: WQVBAYOMZJYFJK-HSZRJFAPSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q05940
Assay: Inhibition of VMAT2 (unknown origin)
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 417.51, ALogP 5.08, HBA 4, HBD 2, PSA 81.78, QED 0.56
Compound (SMILES): Cc1c(N2CCCC2)nc2ccc(Br)cc2c1C(=O)NC[C@H](CCC(=O)O)c1ccccc1Cl
InChIKey: YQOLEILXOBUDMU-KRWDZBQOSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Mus musculus
UniProt: P43117
Assay: Antagonist activity at FPR in mouse NIH3T3 cells assessed as inhibition of PGF2alpha-induced MCP1 production measured after 24 hrs by Bio-Rad assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 544.88, ALogP 5.94, HBA 4, HBD 2, PSA 82.53, QED 0.37
Compound (SMILES): Cc1nccc2c1C(C)(C)Nc1cc(Br)ccc1-2
InChIKey: YBGLIPYAJPOYAD-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 303.2, ALogP 4.48, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): COc1c(OCCOCCOCCOc2ccc(C3CCN(c4ccn5c(CC6CC6)nnc5c4Cl)CC3)cc2)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: SLBQKYUURZKYBP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human 5HT2A/mGlu2 receptor expressed in HEK293 cells co-expressing Gqo5 assessed as increase in intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 854.46, ALogP 8.5, HBA 11, HBD 0, PSA 99.89, QED 0.05
Compound (SMILES): CC(C)c1cc(COc2ccccc2CC(=O)O)cc(-c2ccc3c(c2)[C@H](N)CO3)c1
InChIKey: WQVBAYOMZJYFJK-HSZRJFAPSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using fluorescent peptide as substrate by florescence assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 417.51, ALogP 5.08, HBA 4, HBD 2, PSA 81.78, QED 0.56
Compound (SMILES): Cc1c(N2CCCC2)nc2ccc(Br)cc2c1C(=O)NC[C@H](CCC(=O)O)c1ccccc1Cl
InChIKey: YQOLEILXOBUDMU-KRWDZBQOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from full-length recombinant human CRTH2 receptor expressed in CHOK1 cell membranes measured after 120 mins by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 544.88, ALogP 5.94, HBA 4, HBD 2, PSA 82.53, QED 0.37
Compound (SMILES): Cc1nccc2c1C(C)(C)Nc1cc(Br)ccc1-2
InChIKey: YBGLIPYAJPOYAD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 303.2, ALogP 4.48, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): Cc1c(N2CCCC2)nc2ccc(Br)cc2c1C(=O)NC[C@H](CCC(=O)O)c1ccccc1Cl
InChIKey: YQOLEILXOBUDMU-KRWDZBQOSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at recombinant full-length human TP receptor expressed in HEK293 cells assessed as inhibition of U-44069-induced response measured after 30 mins by TR-FRET assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 544.88, ALogP 5.94, HBA 4, HBD 2, PSA 82.53, QED 0.37
Compound (SMILES): Cc1nccc2c1C(C)(C)Nc1cc(Br)ccc1-2
InChIKey: YBGLIPYAJPOYAD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to dopamine D3 receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 303.2, ALogP 4.48, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): Cc1c(N2CCCC2)nc2ccc(Br)cc2c1C(=O)NC[C@H](CCC(=O)O)c1ccccc1Cl
InChIKey: YQOLEILXOBUDMU-KRWDZBQOSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Prostanoid FP Eurofins-Panlabs radioligand binding assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 544.88, ALogP 5.94, HBA 4, HBD 2, PSA 82.53, QED 0.37
Compound (SMILES): Cc1nccc2c1C(C)(C)Nc1cc(Br)ccc1-2
InChIKey: YBGLIPYAJPOYAD-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to dopamine D4 receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 303.2, ALogP 4.48, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): Cc1c(N2CCCC2)nc2ccc(Br)cc2c1C(=O)NC[C@H](CCC(=O)O)c1ccccc1Cl
InChIKey: YQOLEILXOBUDMU-KRWDZBQOSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Prostanoid FP Eurofins-Panlabs radioligand binding assay
Measurement: Ki = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 544.88, ALogP 5.94, HBA 4, HBD 2, PSA 82.53, QED 0.37
Compound (SMILES): Cc1nccc2c1C(C)(C)Nc1cc(Br)ccc1-2
InChIKey: YBGLIPYAJPOYAD-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity to dopamine D5 receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 303.2, ALogP 4.48, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): Cc1c(N2CCCC2)nc2ccc(Br)cc2c1C(=O)NC[C@H](CCC(=O)O)c1ccccc1Cl
InChIKey: YQOLEILXOBUDMU-KRWDZBQOSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Panlabs binding assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 544.88, ALogP 5.94, HBA 4, HBD 2, PSA 82.53, QED 0.37
Compound (SMILES): Cc1nccc2c1C(C)(C)Nc1cc(Br)ccc1-2
InChIKey: YBGLIPYAJPOYAD-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 303.2, ALogP 4.48, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): Cc1c(N2CCCC2)nc2ccc(Br)cc2c1C(=O)NC[C@H](CCC(=O)O)c1ccccc1Cl
InChIKey: YQOLEILXOBUDMU-KRWDZBQOSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Bayer inhouse assay (human)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 544.88, ALogP 5.94, HBA 4, HBD 2, PSA 82.53, QED 0.37
Compound (SMILES): Cc1nccc2c1C(C)(C)Nc1cc(Br)ccc1-2
InChIKey: YBGLIPYAJPOYAD-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to histamine H2 receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 303.2, ALogP 4.48, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): Cc1c(N2CCCC2)nc2ccc(Br)cc2c1C(=O)NC[C@H](CCC(=O)O)c1ccccc1Cl
InChIKey: YQOLEILXOBUDMU-KRWDZBQOSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Mus musculus
UniProt: P43117
Assay: Bayer inhouse assay (mouse)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 544.88, ALogP 5.94, HBA 4, HBD 2, PSA 82.53, QED 0.37
Compound (SMILES): Cc1nccc2c1C(C)(C)Nc1cc(Br)ccc1-2
InChIKey: YBGLIPYAJPOYAD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to histamine H3 receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 303.2, ALogP 4.48, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): Cc1c(N2CCCC2)nc2ccc(Br)cc2c1C(=O)NC[C@H](CCC(=O)O)c1ccccc1Cl
InChIKey: YQOLEILXOBUDMU-KRWDZBQOSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Bayer inhouse assay (rat)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 544.88, ALogP 5.94, HBA 4, HBD 2, PSA 82.53, QED 0.37
Compound (SMILES): Cc1nccc2c1C(C)(C)Nc1cc(Br)ccc1-2
InChIKey: YBGLIPYAJPOYAD-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Binding affinity to histamine H4 receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 303.2, ALogP 4.48, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): Cc1c(N2CCCC2)nc2ccc(Br)cc2c1C(=O)NC[C@H](CCC(=O)O)c1ccccc1Cl
InChIKey: YQOLEILXOBUDMU-KRWDZBQOSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Wistar rat tissue assay of PGF2alpha-induced contraction of (nonpregnant) uterus at Panlabs
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 544.88, ALogP 5.94, HBA 4, HBD 2, PSA 82.53, QED 0.37
Compound (SMILES): Cc1nccc2c1C(C)(C)Nc1cc(Br)ccc1-2
InChIKey: YBGLIPYAJPOYAD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to muscarinic acetylcholine receptor M1 (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 303.2, ALogP 4.48, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): Cc1c(N2CCCC2)nc2ccc(Br)cc2c1C(=O)NC[C@H](CCC(=O)O)c1ccccc1Cl
InChIKey: YQOLEILXOBUDMU-KRWDZBQOSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Functional cellular assay: cytokine-induced neutrophil-attracting chemokine (KC) inhibition
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 544.88, ALogP 5.94, HBA 4, HBD 2, PSA 82.53, QED 0.37
Compound (SMILES): Cc1nccc2c1C(C)(C)Nc1cc(Br)ccc1-2
InChIKey: YBGLIPYAJPOYAD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to muscarinic acetylcholine receptor M2 (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 303.2, ALogP 4.48, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): Cc1c(N2CCCC2)nc2ccc(Br)cc2c1C(=O)NC[C@H](CCC(=O)O)c1ccccc1Cl
InChIKey: YQOLEILXOBUDMU-KRWDZBQOSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Functional cellular assay: MCP-1 inhibition
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 544.88, ALogP 5.94, HBA 4, HBD 2, PSA 82.53, QED 0.37
Compound (SMILES): Cc1nccc2c1C(C)(C)Nc1cc(Br)ccc1-2
InChIKey: YBGLIPYAJPOYAD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to muscarinic acetylcholine receptor M3 (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 303.2, ALogP 4.48, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): Cc1c(N2CCCC2)nc2ccc(Br)cc2c1C(=O)NC[C@H](CCC(=O)O)c1ccccc1Cl
InChIKey: YQOLEILXOBUDMU-KRWDZBQOSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Eurofins-Panlabs cell assay (ID:338490)
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 544.88, ALogP 5.94, HBA 4, HBD 2, PSA 82.53, QED 0.37
Compound (SMILES): Cc1nccc2c1C(C)(C)Nc1cc(Br)ccc1-2
InChIKey: YBGLIPYAJPOYAD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity to muscarinic acetylcholine receptor M4 (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 303.2, ALogP 4.48, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): Cc1nccc2c1C(C)(C)Nc1cc(Br)ccc1-2
InChIKey: YBGLIPYAJPOYAD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity to muscarinic acetylcholine receptor M5 (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 303.2, ALogP 4.48, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): Cc1nccc2c1C(C)(C)Nc1cc(Br)ccc1-2
InChIKey: YBGLIPYAJPOYAD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to SERT (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 303.2, ALogP 4.48, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): Cc1nccc2c1C(C)(C)Nc1cc(Br)ccc1-2
InChIKey: YBGLIPYAJPOYAD-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity to NET (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 303.2, ALogP 4.48, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): Cc1nccc2c1C(C)(C)Nc1cc(Br)ccc1-2
InChIKey: YBGLIPYAJPOYAD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity to DAT (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 303.2, ALogP 4.48, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): Cc1nccc2c1C(C)(C)Nc1cc(Br)ccc1-2
InChIKey: YBGLIPYAJPOYAD-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to MOR (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 303.2, ALogP 4.48, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): Cc1nccc2c1C(C)(C)Nc1cc(Br)ccc1-2
InChIKey: YBGLIPYAJPOYAD-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to DOR (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 303.2, ALogP 4.48, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): Cc1nccc2c1C(C)(C)Nc1cc(Br)ccc1-2
InChIKey: YBGLIPYAJPOYAD-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to KOR (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 303.2, ALogP 4.48, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): Cc1nccc2c1C(C)(C)Nc1cc(Br)ccc1-2
InChIKey: YBGLIPYAJPOYAD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 303.2, ALogP 4.48, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): Cc1nccc2c1C(C)(C)Nc1cc(Br)ccc1-2
InChIKey: YBGLIPYAJPOYAD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to 5HT1B receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 303.2, ALogP 4.48, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): COc1c(OCCOCCOCCOc2ccc(C3CCN(c4ccn5c(CC6CC6)nnc5c4Cl)CC3)cc2)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: SLBQKYUURZKYBP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5HT2A/mGlu2 receptor expressed in HEK293 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 854.46, ALogP 8.5, HBA 11, HBD 0, PSA 99.89, QED 0.05
Compound (SMILES): COCCOc1ccccc1C1CCN(c2ccn3c(CC4CC4)nnc3c2Cl)CC1
InChIKey: PANKOZQZUGXYCW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28223
Assay: Positive modulator activity at human 5HT2A/mGlu2 receptor expressed in HEK293 cells co-expressing Gqo5 assessed as increase in intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay 5HT2A_HUMAN/GRM2_HUMAN P28223/Q14416
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 440.98, ALogP 4.74, HBA 6, HBD 0, PSA 51.89, QED 0.47
Compound (SMILES): COc1c(OCCOCCOCCOc2ccc(C3CCN(c4ccn5c(CC6CC6)nnc5c4Cl)CC3)cc2)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: SLBQKYUURZKYBP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5HT2A/mGlu2 receptor expressed in HEK293 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 854.46, ALogP 8.5, HBA 11, HBD 0, PSA 99.89, QED 0.05
Compound (SMILES): COCCOc1ccccc1C1CCN(c2ccn3c(CC4CC4)nnc3c2Cl)CC1
InChIKey: PANKOZQZUGXYCW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28223
Assay: Positive modulator activity at human 5HT2A/mGlu2 receptor expressed in HEK293 cells co-expressing Gqo5 assessed as increase in intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay 5HT2A_HUMAN/GRM2_HUMAN P28223/Q14416
Measurement: EC50 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 440.98, ALogP 4.74, HBA 6, HBD 0, PSA 51.89, QED 0.47
Compound (SMILES): COc1c(OCCOCCOCCOc2ccc(C3CCN(c4ccn5c(CC6CC6)nnc5c4Cl)CC3)cc2)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: SLBQKYUURZKYBP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5HT2A/mGlu2 receptor expressed in HEK293 cell co-expressing Gqo5 membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 854.46, ALogP 8.5, HBA 11, HBD 0, PSA 99.89, QED 0.05
Compound (SMILES): COCCOc1ccccc1C1CCN(c2ccn3c(CC4CC4)nnc3c2Cl)CC1
InChIKey: PANKOZQZUGXYCW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A/mGlu2 receptor expressed in HEK293 cells assessed as inhibition of 5HT-induced intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay 5HT2A_HUMAN/GRM2_HUMAN P28223/Q14416
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 440.98, ALogP 4.74, HBA 6, HBD 0, PSA 51.89, QED 0.47
Compound (SMILES): COc1c(OCCOCCOCCOc2ccc(C3CCN(c4ccn5c(CC6CC6)nnc5c4Cl)CC3)cc2)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: SLBQKYUURZKYBP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5HT2A/mGlu2 receptor expressed in HEK293 cell co-expressing Gqo5 membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 854.46, ALogP 8.5, HBA 11, HBD 0, PSA 99.89, QED 0.05
Compound (SMILES): COc1c(OCCOCCOCCOc2ccc(C3CCN(c4ccn5c(CC6CC6)nnc5c4Cl)CC3)cc2)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: SLBQKYUURZKYBP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A/mGlu2 receptor expressed in HEK293 cells co-expressing Gqo5 assessed as increase in intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 854.46, ALogP 8.5, HBA 11, HBD 0, PSA 99.89, QED 0.05
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)Nc1ccc2c(c1)OC(C)(C)C(=O)N2
InChIKey: DZFJGVOWLQYSOW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His6-tagged BRD4 BD1 (N44 to E168 residues) expressed in Escherichia coli BL21 (DE3) cells using H-SGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK-Biotin-OH as substrate after 2.5 hrs by AlphaScreen assay
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 441.3, ALogP 3.37, HBA 5, HBD 2, PSA 93.73, QED 0.76
Compound (SMILES): c1ccc2c(Cn3cnc(-c4cc(-c5nn[nH]n5)ccn4)c3)cccc2c1
InChIKey: RWLJOLCFWMAJGE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues) expressed in baculovirus infected sf9 cells using H3K9me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 353.39, ALogP 3.33, HBA 6, HBD 1, PSA 85.17, QED 0.54
Compound (SMILES): CC1(C)CN(c2nc(-c3cnc(N)cc3C(F)F)nc(N3CCOC(C)(C)C3)n2)CCO1
InChIKey: OZDKUPJSGSFDGL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Binding affinity to recombinant human GST-tagged mTOR catalytic domain (1360 to 2549 residues) expressed in baculovirus after 1 hr by TR-FRET displacement assay
Measurement: Ki = 73.4 nM (pChEMBL 7.130000114440918)
Descriptors: MW 449.51, ALogP 2.68, HBA 9, HBD 1, PSA 102.52, QED 0.75
Compound (SMILES): COCCn1c(=O)n(C)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21
InChIKey: GEYJHWRTAWSFMP-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: PARG Assay: PARG In vitro assays were conducted in a total volume of 15 ul in a standard 384 well format. 5 ul of Human Full Length PARG (Produced internally by Astra Zeneca), used at a final reaction concentration of 80 pM, was added to 5 ul of Ribosylated PARP substrate (also produced internally by Astra Zeneca) at final reaction concentration of 4.5 nM in assay buffer (50 mM Tris pH7.4, 0.1 mg/ml BSA, 3 mM EDTA, 0.4 mM EGTA, 1 mM DTT, 0.01% Tween 20, 50 mM KCl). The reaction was incubated at room temperature for 10 minutes and then 5 ul detection reagent was added. Detection Reagent consists of 42 nM MAb Anti-6HIS XL665 (CisBio: 61HISXLB) and 2.25 nM Streptavidin Europium Cryptate (CisBio: 610SAKLB), both at 3× working stock concentrations (final concentrations of 14 nM and 0.75 nM respectively), in a detection buffer of 50 mM Tris pH7.4, BSA at 0.1 mg/ml and KF at 100 mM. Following incubation at room temperature for 60 minutes in the dark, TR-FRET signal was measured at Ex 340 and Em 665 and Em 620. A ratio was calculated as Em665/EM620×104 for each well and used to calculate percent inhibition for test compounds.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 367.43, ALogP 0.18, HBA 7, HBD 1, PSA 99.4, QED 0.79
Compound (SMILES): CCCCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(OC)cc3)N2C1=O
InChIKey: XWBJKKIHTRCECR-UNMCSNQZSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 403.48, ALogP 4.25, HBA 3, HBD 1, PSA 65.64, QED 0.65
Compound (SMILES): CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](OC(=O)NCCCOC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H](C(=O)O)C[C@H]1NC(=N)N
InChIKey: DOIYAGBAFZCYFH-KWKBSNTCSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Wilson-Smith/1933 H1N1) (Influenza A virus(strain A/WS/1933 H1N1))
UniProt: P03470
Assay: Inhibition of Influenza A virus (A/WSN/1933(H1N1)) neuraminidase pre-incubated for 10 mins before 4-MUNANA substrate addition by fluorometry
Measurement: IC50 = 1.05 nM (pChEMBL 8.979999542236328)
Descriptors: MW 591.66, ALogP 1.65, HBA 9, HBD 8, PSA 233.39, QED 0.04
Compound (SMILES): C=CC(=O)N[C@H]1CCN(c2ccc(C(N)=O)c(Nc3ccc(N4CCC(F)(F)CC4)cc3)n2)C1
InChIKey: GKGGSHZZSIPMGA-KRWDZBQOSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length human BTK (8 to 80 residues) using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate after 90 mins by off-chip mobility shift assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 470.52, ALogP 3.04, HBA 6, HBD 3, PSA 103.59, QED 0.54
Compound (SMILES): CNS(=O)(=O)c1ccc(CN[C@H]2C[C@@H]2c2ccccc2)cc1
InChIKey: ASGPLFYUXPVXNJ-SJORKVTESA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of GST-tagged LSD1 (2 to 852 residues) (unknown origin) expressed in baculovirus infected sf9 cells preincubated for 15 mins followed by H3K4me2 substrate addition measured after 60 mins by amplex red reagent based HRP enzyme coupled fluorescence assay
Measurement: IC50 = 187.3 nM (pChEMBL 6.730000019073486)
Descriptors: MW 316.43, ALogP 2.24, HBA 3, HBD 2, PSA 58.2, QED 0.86
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccc(Cl)c(OCc3ccc(F)cc3)c2)c1
InChIKey: YALQAUZSXADMLL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 453.86, ALogP 4.92, HBA 6, HBD 1, PSA 86.47, QED 0.41
Compound (SMILES): O=C(CCN1CCN(c2nsc3ccccc23)CC1)c1cc2c3c(c1)CCC(=O)N3CCC2
InChIKey: IMIYBLLQQOUBRO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-spiperone from dopamine D2 receptor in rat striatum homogenates after 30 mins by liquid scintillation counting
Measurement: Ki = 182.1 nM (pChEMBL 6.739999771118164)
Descriptors: MW 460.6, ALogP 3.92, HBA 6, HBD 0, PSA 56.75, QED 0.54