lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccncc4)nc(Cl)nc32)[C@@H](F)[C@@H]1O
InChIKey: SPWQUZDGICBZRV-DDFXLWFNSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by PiColorLock gold reagent based colorimetric assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 552.78, ALogP 1.42, HBA 11, HBD 5, PSA 202.04, QED 0.19
Compound (SMILES): COc1ccc(-c2ccnc(N[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4NC(=O)Nc3cccc(C#N)c3)n2)cc1
InChIKey: ABBGHJJBHAIDHI-MYDTUXCISA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using phosphorylated polypeptide as substrate incubated for 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 472.51, ALogP 2.79, HBA 8, HBD 3, PSA 130.42, QED 0.5
Compound (SMILES): CCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(CO)=C[C@@H]21
InChIKey: UWBCYGUAEGZJRC-HUUCEWRRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55,940 from recombinant human CB1R expressed in HEK293 cell membranes after 90 mins
Measurement: IC50 = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 302.41, ALogP 3.93, HBA 3, HBD 2, PSA 49.69, QED 0.83
Compound (SMILES): CS(=O)(=O)N1CC[C@](CO)(Nc2cc(-c3cnc(N)nc3)nc(N3CCOCC3)n2)C1
InChIKey: QBDMEXDBIHVBTA-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human N-terminal Myr signal and C-terminal Flag-tagged PI3K p110delta expressed in rat Rat1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.53, ALogP -0.84, HBA 11, HBD 3, PSA 159.69, QED 0.5
Compound (SMILES): CCN1CC=C(c2cc(Nc3nc(C)cc(NC)n3)ccc2OC)CCC1
InChIKey: QAQNPAOMUGDFRD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition G9a (unknown origin)
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 367.5, ALogP 4.08, HBA 6, HBD 2, PSA 62.31, QED 0.8
Compound (SMILES): O=C(c1ccc(Cl)cc1)C1CCN(C(=O)c2ccccc2I)CC1
InChIKey: UBDZKJURGADKBR-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-NPA substrate incubated for 30 mins
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 453.71, ALogP 4.68, HBA 2, HBD 0, PSA 37.38, QED 0.5
Compound (SMILES): COc1ccc(-c2ccc3c(c2)COC3=O)n2nc(C3(C(=O)OCC(C)C)CC3)nc12
InChIKey: LUUUHUYQTLUIDG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D catalytic domain using cAMP and FAM-conjugated cAMP by IMAP FRET progressive binding assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 421.45, ALogP 3.31, HBA 8, HBD 0, PSA 92.02, QED 0.56
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: VVNAWGVRLSORCA-MYEOYBODSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using pyroGlu-Arg-Thr-Lys-Arg-methyl-coumaryl-7-amide as substrate measured after 1 hr
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1310.63
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N(CCCN2CCC(c3noc4cc(F)ccc34)CC2)C2COC2)cc1
InChIKey: CJBURTCEIHHDKD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 receptor expressed in HEK293 cells incubated for 60 mins by Eu-cAMP tracer based LANCE ultra cAMP assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 498.58, ALogP 3.5, HBA 7, HBD 0, PSA 99.67, QED 0.47
Compound (SMILES): Cn1cc(-c2ccc3occ(-c4ccc(C(C)(C)C)cc4)c3n2)cn1
InChIKey: VQJUNEANVUYHDU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant CLK1 using ERMRPRKRQGSVR substrate by radiometric scintillation assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 331.42, ALogP 5.19, HBA 4, HBD 0, PSA 43.85, QED 0.51
Compound (SMILES): O=C1c2cc(Br)cc(Br)c2C(=O)C1(O)O
InChIKey: PIVDGZKJNCLWFF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 36700 nM (pChEMBL 4.429999828338623)
Descriptors: MW 335.93, ALogP 1.27, HBA 4, HBD 2, PSA 74.6, QED 0.55
Compound (SMILES): Cc1cc(NC2CCc3cc(Br)ccc3C2)n2nc(C(C)(F)F)nc2n1
InChIKey: KUSWFJYHVKCDSX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using isoform-specific probe substrates in presence of NADPH-generating system by LC-MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 422.28, ALogP 4.28, HBA 5, HBD 1, PSA 55.11, QED 0.69
Compound (SMILES): C[C@H](NC(=O)[C@H](CC(=O)NOC(C)(C)C)NC(=O)CCc1ccccc1)C(=O)NCc1cccc2[nH]ccc12
InChIKey: KLPUAYZYRCNPBF-CYFREDJKSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta 5 chymotrypsin-like activity
Measurement: IC50 = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 535.65, ALogP 2.64, HBA 5, HBD 5, PSA 141.42, QED 0.23
Compound (SMILES): CC(=O)N1CCN(c2ccc3c(c2)CCCN3S(=O)(=O)N(C)Cc2cccc(F)c2)CC1
InChIKey: JGGRMYLIJKQLOE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of europium-labeled co-activator SRC1 recruitment incubated for 1 hr by FRET assay
Measurement: XC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 460.58, ALogP 2.62, HBA 4, HBD 0, PSA 64.17, QED 0.69
Compound (SMILES): Cc1cc(Nc2ccc(-n3ccnc3)nc2)nc2c1ncn2CC1CC1
InChIKey: NBMBJGUURXSJBY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro15-1788 from human GABAA alpha5beta3gamma2 by scintillation proximity assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 345.41, ALogP 3.47, HBA 7, HBD 1, PSA 73.45, QED 0.6
Compound (SMILES): Cc1cc(O)ccc1CC1(C#N)CCc2cc(O)ccc21
InChIKey: UUTWDQJLEGOKEG-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human ERbeta receptor expressed in HEK293T cells transfected with pGL4.27-(ERE)3-Luc assessed as transcriptional activation measured after 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 279.34, ALogP 3.36, HBA 3, HBD 2, PSA 64.25, QED 0.89
Compound (SMILES): CC(=O)N1CCN(c2ccc3c(c2)CCCN3S(=O)(=O)N(C)Cc2ccc(Cl)cc2)CC1
InChIKey: JFVZGNCQOZWDJV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of europium-labeled co-activator SRC1 recruitment incubated for 1 hr by FRET assay
Measurement: XC50 = 1135 nM (pChEMBL 5.949999809265137)
Descriptors: MW 477.03, ALogP 3.14, HBA 4, HBD 0, PSA 64.17, QED 0.66
Compound (SMILES): O=S(=O)(N[C@@H]1CCN(CCCc2noc3ccccc23)C1)c1ccc2ccccc2c1
InChIKey: QGVGRVIBOJVENZ-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from recombinant human 5HT2A receptor expressed in CHOK1 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 0.2455 nM (pChEMBL 9.609999656677246)
Descriptors: MW 435.55, ALogP 3.97, HBA 5, HBD 1, PSA 75.44, QED 0.48
Compound (SMILES): Cn1cc(-c2ccc(NC(=O)N3CCC(C(=O)/C(=N/O)Nc4ccc(F)c(Br)c4)CC3)cc2)cn1
InChIKey: OSCFYQVPHNZVGU-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 543.4, ALogP 4.7, HBA 6, HBD 3, PSA 111.85, QED 0.19
Compound (SMILES): CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3CC(C)(C)C4O)c(Cl)cn2)C1
InChIKey: SLBMMPZICNYISW-MOUIRZPISA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant full length human N-terminal GST-fused CDK9 (1 to 372 residues)/His-tagged CyclinT1 (1 to 726 residues) expressed in baculovirus infected insect cells using FITC-X-GSRTPMY-NH2 as substrate preincubated for 10 mins followed by MgCl2 addition and measured after 90 mins in presence of 5 mM ATP by mobility shift assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 445.95, ALogP 3.31, HBA 6, HBD 3, PSA 109.14, QED 0.67
Compound (SMILES): COc1ccc(C(=O)N[C@H](C)[C@H]2CC[C@@H](c3ccnc4ccc(F)cc43)CC2)cc1N1CCOCC1
InChIKey: CEZMCQZDXYRVDR-NJYVYQBISA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma/LPS-stimulated human whole blood preincubated for 4 hrs followed by IFNgamma/LPS stimulation and incubated for 18 hrs by Rapid-fire mass spectrometry analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 491.61, ALogP 5.31, HBA 5, HBD 1, PSA 63.69, QED 0.51
Compound (SMILES): CCCc1ccc(OCC(=O)N(Cc2ccc(-c3cccs3)cc2)C(C)C)cc1
InChIKey: KFVIGPIAMAWTEA-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome beta 5
Measurement: IC50 = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 407.58, ALogP 6.18, HBA 3, HBD 0, PSA 29.54, QED 0.42
Compound (SMILES): CCNC(=O)c1cc(N2CCOCC2)nc(N(C)CCc2ccccc2)n1
InChIKey: CZFHGZOLMRRQHX-UHFFFAOYSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 4570.88 nM (pChEMBL 5.340000152587891)
Descriptors: MW 369.47, ALogP 1.74, HBA 6, HBD 1, PSA 70.59, QED 0.8
Compound (SMILES): Cc1ccccc1N1C(=O)/C(=C/c2ccc(O)c(Cl)c2)S/C1=N\CCCF
InChIKey: AZSOWDIRECVSDI-AWDJCAROSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Immunomodulatory activity at human S1PR1 expressed in CHO-K1 EDG1 beta-arrestin cells assessed as stimulation of beta-arrestin recruitment incubated for 90 mins at 37 degC followed by incubated for 15 mins in room temperature by pathhunter beta-arrestin assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 404.89, ALogP 5.19, HBA 4, HBD 1, PSA 52.9, QED 0.55
Compound (SMILES): CCn1cc(C(=O)O)c2ccc(N3CCC(F)(COCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)cc21
InChIKey: NFEACMXWLHMLAZ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD assessed as induction of biotinylated coactivator SRC-1 peptide recruitment measured after 2 hrs by streptavidin-conjugated AlphaScreen assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 586.49, ALogP 7.72, HBA 6, HBD 1, PSA 80.73, QED 0.22
Compound (SMILES): O=C(Nc1cc[n+](Cc2ccccc2)cc1)c1ccc2cc(Br)ccc2c1.[Br-]
InChIKey: KWMFKDSYJUQADC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every minute for 10 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 1442 nM (pChEMBL 5.840000152587891)
Descriptors: MW 418.31, ALogP 5.19, HBA 1, HBD 1, PSA 32.98, QED 0.45
Compound (SMILES): CC(=O)N1CCC2(CC1)c1cc(NC(=O)c3cccc(F)c3)ccc1N(S(=O)(=O)c1ccc(F)cc1)C2C1CC1
InChIKey: SNLRHKYGBNIMNQ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in CHO-K1 cells assessed as inhibition of LHRH-induced response preincubated for 20 mins followed by LHRH addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 565.64, ALogP 5.08, HBA 4, HBD 1, PSA 86.79, QED 0.47
Compound (SMILES): O=S(=O)(/C=C/c1ncccc1F)c1ccccc1F
InChIKey: OYOITEAFSJLOLM-VQHVLOKHSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human U2OS cells co-expressing Keap1 assessed as increase in Nrf2 nuclear translocation incubated for 6 hrs under dark condition by pathhunter assay
Measurement: EC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 281.28, ALogP 2.8, HBA 3, HBD 0, PSA 47.03, QED 0.87
Compound (SMILES): CN1CCN(c2cc(CN(C)C3CCCc4cccnc43)nc(N(C)C)n2)CC1
InChIKey: HVTGUJNWEIYMDC-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human HPBALL cells assessed as inhibition of APC-conjugate clone 12G5 antibody signal incubated for 3 hrs by flow cytometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.56, ALogP 2.2, HBA 7, HBD 0, PSA 51.63, QED 0.77
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CN(C(=O)c1cc(C(F)(F)F)n(C)n1)CC3
InChIKey: WICWUBWNKICLDI-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of human CFTR F508 deletion mutant expressed in rat FRT cells coexpressing HS-YFP assessed as increase in iodide influx pre-incubated for 15 to 30 mins in presence of forskolin by fluorescent method
Measurement: EC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 378.35, ALogP 3.13, HBA 4, HBD 1, PSA 63.15, QED 0.75
Compound (SMILES): CN1CCNC(=O)COc2ccc(F)cc2C(=O)N2CCCC[C@H]2c2cc3nc([C@H]4C[C@@H](N)C4)cc1n3n2
InChIKey: XTQFQCDOONDMIK-CECAUBDESA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), Human respiratory syncytial virus A (strain A2)
UniProt: P03420
Assay: Inhibition of F protein in Respiratory syncytial virus A2 infected in HepG2 cells assessed as reduction in virus-induced cytopathic effect incubated for 4 days by XTT assay
Measurement: EC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 521.6, ALogP 2.39, HBA 8, HBD 2, PSA 118.09, QED 0.5
Compound (SMILES): CCCC(CCC)C(=O)OC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: ZMMTZQWVQFDIBG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma1 receptor in guinea pig brain membranes by scintillation counting
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 504.09, ALogP 7.04, HBA 4, HBD 1, PSA 49.77, QED 0.32
Compound (SMILES): Ic1ccc(CSc2ncnc3[nH]cnc23)cc1
InChIKey: QFBOZMVBQBMNCO-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human CDC7/Dbf4 expressed in baculovirus infected Sf9 insect cells assessed as inhibition of fluorescein labelled substrate phosphorylation in presence of ATP measured after 60 mins by TR-FRET assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 368.2, ALogP 3.25, HBA 4, HBD 1, PSA 54.46, QED 0.44
Compound (SMILES): Cc1cc(O[C@H]2CC[C@H](C(C)(C)C)CC2)c(CNC2CCC(C(=O)O)C2)c2ccccc12
InChIKey: QFFISJHEBQMDBP-KYDXEYDTSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Antagonist activity at recombinant human S1P5 receptor expressed in Chem-1 cells assessed as EC80 S1P-induced calcium flux measured for 180 secs by FLIPR assay
Measurement: EC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 437.62, ALogP 6.47, HBA 3, HBD 2, PSA 58.56, QED 0.54
Compound (SMILES): Cc1cc(C(F)(F)F)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)N4CC[C@@H](N(C)C)C4)c3Cl)c2n1
InChIKey: DARIJGYPHRIDKV-OAHLLOKOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at pSG5GAL4-DBD/LBD fused human RORgamma receptor expressed in COS7 cells co-expressing 5 copies of GAL4 response element after 18 hrs by luciferase reporter gene based assay
Measurement: EC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 562.44, ALogP 5.77, HBA 5, HBD 0, PSA 62.74, QED 0.38
Compound (SMILES): O=C(NCCCCCC(c1ccc(F)cc1)c1ccc(F)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: AMYQISUGAOUCAS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT (unknown origin)
Measurement: Ki = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 510.93, ALogP 8.15, HBA 1, HBD 2, PSA 41.13, QED 0.22
Compound (SMILES): CCC(=O)Nc1cccc(C(=O)Nc2n[nH]c3cc(-c4cc(OC)cc(OC)c4)ccc23)c1
InChIKey: SMLJXDALIOOQQJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 444.49, ALogP 4.85, HBA 5, HBD 3, PSA 105.34, QED 0.38
Compound (SMILES): COC(=O)CNC(=O)c1cc(N2CCOCC2)nc(N(C)CCc2ccccc2)n1
InChIKey: YXUHXXUNNXDCIT-UHFFFAOYSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 413.48, ALogP 0.89, HBA 8, HBD 1, PSA 96.89, QED 0.64
Compound (SMILES): Nc1cc([C@H](CCN[C@H]2C[C@@H](c3ccccc3)c3ccccc32)c2ccccc2)c2nn[nH]c2n1
InChIKey: PUZMDZNRNPQCRQ-DSBYRVASSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of PMA-induced MPO in human Neutrophil incubated for 3 mins by luminometry
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 460.59, ALogP 5.32, HBA 5, HBD 3, PSA 92.51, QED 0.31
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1NC1CCN(Cc2ccccc2)CC1
InChIKey: GHEPXWWYKLYEIC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 363.47, ALogP 3, HBA 4, HBD 3, PSA 73.05, QED 0.65
Compound (SMILES): CCCCNNC(=O)c1ccc(OC)cc1
InChIKey: RFMNSSZOADXOBU-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Allosteric inhibition of C-terminal His-tagged recombinant human HDAC3 expressed in Sf9 cells pre-incubated for 2 hrs before acetylated lysine-aminomethyl coumarin-BOC addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 156.7 nM (pChEMBL 6.800000190734863)
Descriptors: MW 222.29, ALogP 1.73, HBA 3, HBD 2, PSA 50.36, QED 0.57
Compound (SMILES): O=C(CCN1CCCCC1)Nc1c(Cl)ccc2c1-c1nccc3cccc(c13)C2=O
InChIKey: JSWGZBWZJFTVPM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 419.91, ALogP 4.91, HBA 4, HBD 1, PSA 62.3, QED 0.51
Compound (SMILES): CC(=O)Nc1ccc(-c2c(-c3ccc(F)cc3)nc([S+](C)[O-])n2C)cn1
InChIKey: GCFIASDOZHNRKP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 372.43, ALogP 2.98, HBA 5, HBD 1, PSA 82.87, QED 0.71
Compound (SMILES): COc1ccc(S(=O)(=O)NC(=O)c2cc3c(Nc4cccc(OC)c4)ccc(Cl)c3n2C)cc1
InChIKey: JEHVWVLILUTLQN-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) using FBP as substrate in presence of PGI and G6PDH by spectrophotometric method
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 499.98, ALogP 4.71, HBA 7, HBD 2, PSA 98.66, QED 0.38
Compound (SMILES): CCOC(=O)c1cnc2c(OC)cccc2c1N1CCN(c2ccccc2Cl)CC1
InChIKey: ZVJYFNSODWFUDK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galpha15 assessed as reduction in calcium mobilization incubated for 142 secs prior to glutamate addition and after 120 secs treated with L-AP4 and measured after 40 secs by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 425.92, ALogP 4.4, HBA 6, HBD 0, PSA 54.9, QED 0.56
Compound (SMILES): CC(=O)Nc1ccc(C(=O)NCCCN)cc1OCc1cccc(Cl)c1
InChIKey: QIJXQACJOKMDHW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 375.86, ALogP 2.96, HBA 4, HBD 3, PSA 93.45, QED 0.62
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1NC1CCCN(Cc2ccc(C#N)cc2)CC1
InChIKey: KJXRBJQOXNHDRP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 32.7 nM (pChEMBL 7.489999771118164)
Descriptors: MW 402.5, ALogP 3.26, HBA 5, HBD 3, PSA 96.84, QED 0.61
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cccc(O)c2)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C)C1=O
InChIKey: WAASVRUAWVMHCV-QRURJPQPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from recombinant human mu opioid receptor expressed in CHO cell membrane incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 3.99 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1338.66
Compound (SMILES): COc1cc(/C=C2\Cc3ccc(O)cc3C2=O)ccc1O
InChIKey: KIWUWDIKRXGCEU-WUXMJOGZSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase preincubated for 10 mins followed by 4-MUO addition and measured at 60 sec interval for 40 mins by multi plate micro plate reader
Measurement: IC50 = 10420 nM (pChEMBL 4.980000019073486)
Descriptors: MW 282.3, ALogP 2.93, HBA 4, HBD 2, PSA 66.76, QED 0.83
Compound (SMILES): CN1CCC[C@H]1[C@@H]1COc2c(cccc2-c2ccccc2)O1
InChIKey: BDLDCLXBYPQVTB-WMZOPIPTSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7nAChR in rat hippocampus membranes preincubated for 5 mins followed by [125I]alpha-bungarotoxin addition and measured after overnight incubation by liquid scintillation beta counter analysis
Measurement: Ki = 45500 nM (pChEMBL 4.340000152587891)
Descriptors: MW 295.38, ALogP 3.59, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): Cc1ccnc2c1CC[C@@H]1CNCCN21
InChIKey: WCZLKBAQARPHLD-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at 5-HT2BR (unknown origin) transfected in human HEK293 cells by IP3 accumulation assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 203.29, ALogP 1.11, HBA 3, HBD 1, PSA 28.16, QED 0.68
Compound (SMILES): N#Cc1ccc(N2C3COCC2CN(C(=O)CCS(=O)(=O)c2cccc4ncsc24)C3)nc1
InChIKey: KHYNZQYATBJQGH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic receptor M1 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 483.58, ALogP 1.84, HBA 9, HBD 0, PSA 116.49, QED 0.54
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCNC31CCN(Cc2ccccc2Cl)CC1
InChIKey: LFOBLLZEKTWHCL-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR N1303K mutant (unknown origin) expressed in rat FRT cells assessed as increase in VX-770-stimulated chloride current in presence of forskolin by short circuit method
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 395.93, ALogP 4.47, HBA 3, HBD 2, PSA 40.29, QED 0.69
Compound (SMILES): CCOc1ccccc1-c1nc(-c2ccc(-c3cccc4ccccc34)cc2)co1
InChIKey: IEONKHLDSOXYID-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human recombinant NPP1 expressed in COS-7 cell membrane at 100 uM using p-nitrophenyl thymidine monophosphate substrate incubated for 35 mins by spectrophotometric analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 391.47, ALogP 7.23, HBA 3, HBD 0, PSA 35.26, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(C#CC4CCOC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: ZMLIIPMBEKOVMP-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 624.69, ALogP 4.55, HBA 8, HBD 2, PSA 137.4, QED 0.27
Compound (SMILES): CCN(CCCCCCOc1cc(O)c2c(=O)c3ccccc3oc2c1)Cc1ccc(OC(=O)NC2CCCCC2)cc1
InChIKey: YVQPMMNOMPNOOG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 180 secs by Ellman's method
Measurement: IC50 = 22230 nM (pChEMBL 4.650000095367432)
Descriptors: MW 586.73, ALogP 7.53, HBA 7, HBD 2, PSA 101.24, QED 0.12
Compound (SMILES): C[C@@H]1CN(c2ccc(S(C)(=O)=O)cc2Cl)CCN1c1nccc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)n1
InChIKey: XBOQVKXXHPPFLY-REKAHOPZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells using cortisone in presence of NADPH regenerating-system incubated for 1 hr by ELISA
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 560.12, ALogP 2.92, HBA 8, HBD 2, PSA 115.73, QED 0.57
Compound (SMILES): O=C(NC1CC1)c1nc2cccnc2n1-c1ccc(Cl)c(Cl)c1
InChIKey: LZTJYRYBQLTRFF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Scintillation Proximity Assay (SPA): The PDE4B and 4D assays use scintillation proximity assay (SPA) technology to measure the inhibition of human recombinant PDE4B and PDE4D enzyme activity by compounds in vitro. The PDE4B and 4D assays are run in parallel using identical parameters, except for the concentration of enzyme (32 pM PDE4B and 16 pM PDE4D). The assays are performed in a 384-well format with 50 μL assay buffer (50 mM Tris pH 7.5; 1.3 mM MgCl2; 0.01% Brij) containing enough PDE4B and PDE4D to convert 20% of substrate (1 μM cAMP consisting of 20 nM 3H-cAMP+980 μM cold cAMP) and a range of inhibitors. Reactions are incubated for 30 min at 25° C. The addition of 20 μL of 8 mg/mL yitrium silicate SPA beads (PerkinElmer) stops the reaction. The plates are sealed (TopSeal, PerkinElmer) and the beads are allowed to settle for 8 hrs, after which they are read on the Trilux Microbeta overnight.
Measurement: IC50 = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 347.2, ALogP 3.62, HBA 4, HBD 1, PSA 59.81, QED 0.79
Compound (SMILES): C[C@]1(c2ccccc2)CN(C(=O)c2ccccc2)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: QGXLQHDKLPYLDY-LADGPHEKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: SPA Binding Assay: The binding of potential ligands to RORγ is measured by competition with [3H]25-hydroxycholesterol (Perkin Elmer NET674250UC) using a scintillation proximity assay (SPA) binding assay. The ligand binding domain of human RORγ (A262-S507) with an N-terminal His tag is expressed in E. coli and purified using nickel affinity chromatography. 15 μg/well RORγ (A262-S507) is incubated with test compound at varying concentrations in 3-fold serial dilution, with final concentrations ranging from 16.6 μM to 0.28 nM for 10 min at room temperature in PBS buffer (Invitrogen #14190-144) containing 0.5% fatty acid free BSA (Gemini Bio-Products, Cat. #700-107P) and 0.1% Glycerol (Sigma Cat # G5516). 10 nM of [3H] 25-hydroxycholesterol is then added, and the reaction is incubated for 10 min. 10 mg/mL of Copper-His Tag-PVT beads (Perkin Elmer cat # RPNQ0095) are added, and the mixture is incubated for 60 min. The reaction is read on a TopCount Microplate scintillation plate reader (Perkin Elmer). The competition data of the test compound over a range of concentrations was plotted as percentage inhibition of radioligand specifically bound in the absence of test compound (percent of total signal). After correcting for non-specific binding, IC50 values were determined.
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 507.47, ALogP 6.2, HBA 2, HBD 1, PSA 40.54, QED 0.43
Compound (SMILES): COc1ccc2cc(C(=O)Nc3cc[n+](Cc4ccccc4F)cc3)ccc2c1.[Br-]
InChIKey: YQLUGEZLABBDEV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every minute for 10 mins by DTNB-reagent based Ellman's method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 387.43, ALogP 4.58, HBA 2, HBD 1, PSA 42.21, QED 0.51
Compound (SMILES): O=C(Nc1cccnc1)N1CC[C@@H]2CN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C[C@@H]21
InChIKey: LUJVTFYYBRRLRY-DVECYGJZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH1 incubated for 60 mins
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 448.95, ALogP 5.27, HBA 4, HBD 1, PSA 57.7, QED 0.58
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccc3oc(=O)ccc3c2)cc(OC)c1OC
InChIKey: JLBSOIAPINYYML-XBXARRHUSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 assessed as inhibition constant preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 381.38, ALogP 3.47, HBA 6, HBD 1, PSA 87, QED 0.52
Compound (SMILES): C=CCn1c(SCC(=O)Nc2ccc(/C(C)=N\O)cc2)nnc1-c1cc(-c2ccccc2)nc2ccccc12
InChIKey: KHOUPLYHJRQMOU-OJYCWLPVSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Displacement of FAM-labeled 5-GpYLPQTV-NH2 from recombinant GST-tagged STAT3 (unknown origin) preincubated for 30 mins followed by FAM-labeled 5-GpYLPQTV-NH2 addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 534.65, ALogP 6.28, HBA 8, HBD 2, PSA 105.29, QED 0.08
Compound (SMILES): Cn1c(Cc2cccc(C#N)c2)nc2cc(O[C@H]3CC[C@@H](C(=O)O)CC3)ccc21
InChIKey: OIJRKOUTKYMJRN-HDICACEKSA-N
Target: Long-chain-fatty-acid--CoA ligase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P41216
Assay: Inhibition of recombinant mouse ACSL1 assessed as reduction in acetyl-coA prodution incubated for 90 mins in presence of Coenzyme A, ATP and MgCl2 by MALDI-TOF MS analysis
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 389.46, ALogP 4.06, HBA 5, HBD 1, PSA 88.14, QED 0.71
Compound (SMILES): CNCCC(Oc1cccc(N2CCN(C)c3cccnc3C2=O)c1)c1cccs1
InChIKey: DXVNGVMZAPBUCS-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Displacement of [3H]-gabapentin from human Cav alpha2delta1 expressed in CHO-K1 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 1246 nM (pChEMBL 5.900000095367432)
Descriptors: MW 422.55, ALogP 3.97, HBA 6, HBD 1, PSA 57.7, QED 0.62
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)NNC(=O)COc1cccnc1
InChIKey: ZOFDQTHDCXJKRU-GQCTYLIASA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) assessed as reduction in PGH2 formation using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 329.31, ALogP 0.73, HBA 6, HBD 4, PSA 120.78, QED 0.36
Compound (SMILES): O=C(Nc1ccc2c(c1)C1(CCS(=O)(=O)CC1)C(C1CC1)N2S(=O)(=O)c1ccc(F)cc1)c1cccnc1
InChIKey: KZBULHLXXDUPOE-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in CHO-K1 cells assessed as inhibition of LHRH-induced response preincubated for 20 mins followed by LHRH addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 555.65, ALogP 3.91, HBA 6, HBD 1, PSA 113.51, QED 0.51
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2Cc1cc(Cl)ccn1
InChIKey: KMNIHOBBFWPVMD-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A (SINGLE PROTEIN), Homo sapiens
UniProt: O60658
Assay: Inhibition of PDE8A1 (480 to 820 residues) (unknown origin) expressed in Escherichia coli BL21 using [3H]-cAMP substrate incubated for 15 mins by liquid scintillation counting method
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 295.13, ALogP 2.16, HBA 6, HBD 1, PSA 82.51, QED 0.73
Compound (SMILES): COC(=O)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H](C(=O)OC)N2C(=O)CCl)cc1
InChIKey: TXJZRSRTYPUYRW-NQIIRXRSSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Inhibition of GPX4 in human LOX IMVI cells assessed as ferroptosis-mediated cell death measured as cell viability
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 440.88, ALogP 3.21, HBA 5, HBD 1, PSA 88.7, QED 0.5
Compound (SMILES): Cc1noc(C)c1-c1ccc2nc(C(=O)NC3CCN(C)CC3)nc(N3CCOC[C@@H]3c3ccccc3)c2c1
InChIKey: HEWOOWYDUFOUIZ-AREMUKBSSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Competitive binding affinity to human partial length BRD4 (BD1,2) (N44 to E460 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 526.64, ALogP 4.3, HBA 8, HBD 1, PSA 96.62, QED 0.41
Compound (SMILES): COc1ccccc1CNC(=O)Cc1nnc(-c2ccc3ncccc3c2)o1
InChIKey: HWTGCTVJSFXCMA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 1 hr by ADP-glo plus luminescence assay
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 374.4, ALogP 3.15, HBA 6, HBD 1, PSA 90.14, QED 0.56
Compound (SMILES): Cc1nnc(N2CC3CCC(C2)C3Nc2nc(Cc3ccc(Cl)cc3)cc(C(C)(C)O)n2)o1
InChIKey: IJROXYHERKJMHA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulatory activity of gamma secretase in human H4 cells overexpressing human APP695 K595N/M596L mutant assessed as decrease in amyloidbeta42 levels at 24 hrs by Alphalisa method
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 468.99, ALogP 3.97, HBA 8, HBD 2, PSA 100.2, QED 0.56
Compound (SMILES): Cc1nc(CN(C)[C@H]2CCCc3cccnc32)cc(N2CCN3CCC[C@@H]3C2)n1
InChIKey: QDRYPHNMWBQUIU-RTWAWAEBSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human HPBALL cells assessed as inhibition of APC-conjugate clone 12G5 antibody signal incubated for 3 hrs by flow cytometric analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 392.55, ALogP 2.97, HBA 6, HBD 0, PSA 48.39, QED 0.8
Compound (SMILES): CCC(=O)Nc1cncc(-c2cnc3[nH]nc(-c4cc5c(-c6cccnc6)cccc5[nH]4)c3c2)c1
InChIKey: QHDMTWOMJZZFQS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 459.51, ALogP 5.58, HBA 5, HBD 3, PSA 112.24, QED 0.31
Compound (SMILES): O=C1N=C(N[C@H]2CCC[C@@H]2CO)S/C1=C\c1csc(-c2cccc(F)c2O)n1
InChIKey: VHROWLIZOFWTLY-MKVDWAIRSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) by coupled kinetic assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 419.5, ALogP 3.38, HBA 7, HBD 3, PSA 94.81, QED 0.66
Compound (SMILES): Cc1cccc(Sc2c[nH]c3ccc(Cl)cc23)c1
InChIKey: UWXSJYXPEMOZAL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 incubated for 60 mins in presence of L-tryptophan by HPLC analysis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 273.79, ALogP 5.28, HBA 1, HBD 1, PSA 15.79, QED 0.67
Compound (SMILES): C/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2c(C)c(O)cc(C)c2O1)CC/C=C(\C)C(=O)O
InChIKey: RKAYWYIUBMYHDM-YQHRJHOASA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21(DE3) assessed as reduction in LTB4 and 5-H(P)ETE formation using arachidonic acid as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 440.62, ALogP 7.36, HBA 3, HBD 2, PSA 66.76, QED 0.29
Compound (SMILES): c1cc(Nc2cc3c(cn2)ncn3CC2CC2)cc(N2CCOCC2)c1
InChIKey: HCJZXVOVPBNWSJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro15-1788 from human GABAA alpha5beta3gamma2 by scintillation proximity assay
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 349.44, ALogP 3.42, HBA 6, HBD 1, PSA 55.21, QED 0.76
Compound (SMILES): CN(c1ccccc1)c1cc[n+](Cc2ccc(-c3ccccc3)cc2)c2cc(Cl)ccc12.[Br-]
InChIKey: MZZNCOYGGXEQPY-UHFFFAOYSA-M
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Binding affinity to human CKalpha1 assessed as dissociation constant by spectroflurometry
Measurement: Kd = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 435.98, ALogP 7.26, HBA 1, HBD 0, PSA 7.12, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CSC(=S)N2CCN(c3ccccn3)CC2)cc1
InChIKey: XAMNSCDFHCYFPT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human erythrocyte CA1 using 4-nitrophenyl acetate as substrate by spectrophotometry
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 451.6, ALogP 1.51, HBA 7, HBD 2, PSA 108.63, QED 0.66
Compound (SMILES): N[C@H]1C=C(C(=O)O)C[C@@H]1F
InChIKey: BKNQWWQSPJIUPN-WHFBIAKZSA-N
Target: 4-aminobutyrate aminotransferase, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P80147
Assay: Binding affinity pig brain GABA-AT assessed as inactivation constant using GABA as substrate in presence of NADP+ and alpha-ketoglutarate by SSDH coupled enzyme based UV-Vis spectrophotometry
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 145.13, ALogP 0.07, HBA 2, HBD 2, PSA 63.32, QED 0.55
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: ZKMFDAYGJXKFGX-YUWBKTNNSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 20 mins
Measurement: EC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 4327.78
Compound (SMILES): C/C=C/c1cnc(N[C@@H]2CCNC[C@H]2C(=O)NC2CCCCC2)c2[nH]c(=O)c(C)cc12
InChIKey: KNATYUAWAUSRLY-FJHBEECASA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-thr-tagged BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 423.56, ALogP 3.1, HBA 5, HBD 4, PSA 98.91, QED 0.59
Compound (SMILES): CCn1cc(C(=O)N/N=C/c2ccc(F)cc2F)c2cc(-c3nc(CN4CCOCC4)cs3)ccc21
InChIKey: IILOKRJOHRSRBI-VFLNYLIXSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of glycosylated human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured every 1 min for 30 mins by fluorescence microplate reader assay
Measurement: IC50 = 4050 nM (pChEMBL 5.389999866485596)
Descriptors: MW 509.58, ALogP 4.66, HBA 7, HBD 1, PSA 71.75, QED 0.29
Compound (SMILES): Cc1ccc(NC(=O)N2CCc3c([nH]c4ccccc34)C2)cc1Cl
InChIKey: BBEYVPJNJYFZTR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced channel activation
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 339.83, ALogP 4.72, HBA 1, HBD 2, PSA 48.13, QED 0.66
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3ccc(NC(=O)c4ccncc4)cc3s2)c(Cl)c1Cl
InChIKey: GSKQJUUJXBDBNK-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid DNA as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 446.32, ALogP 5.14, HBA 5, HBD 3, PSA 99.77, QED 0.4
Compound (SMILES): Cc1nc(NC(=O)N[C@H](C)COCC2CC2)sc1C#Cc1ccncc1
InChIKey: ZVNKQPHTCRYIHQ-CYBMUJFWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate measured after 15 mins in presence of [33P]-ATP by liquid scintillation counting method
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 370.48, ALogP 3.18, HBA 5, HBD 2, PSA 76.14, QED 0.77
Compound (SMILES): O=C(NCCCN1CCCC1)c1cncc(-c2ccccc2N2CCN(C(=O)CCc3ccc(Cl)c(Cl)c3)CC2)c1
InChIKey: NEPXNKLCYFDYRY-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) transfected in human U2OS cells assessed as inhibition of methylation of monomethyl p53 peptide incubated for 24 hrs by immunofluorescence assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 594.59, ALogP 5.55, HBA 5, HBD 1, PSA 68.78, QED 0.31
Compound (SMILES): O=C(Nc1ncncc1Cl)N1C[C@H]2CN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C[C@H]2C1
InChIKey: IAPQDWMPPPKKHD-HDICACEKSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH1 incubated for 60 mins
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 484.39, ALogP 5.17, HBA 5, HBD 1, PSA 70.59, QED 0.54
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: PTYQWLBDUKADPV-MCWAAHJHSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) incubated for 60 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1065.14
Compound (SMILES): CN1CCNC(=O)COc2ccc(F)cc2C(=O)N2CCCC[C@H]2c2cc3nc(N4CC(O)C4)cc1n3n2
InChIKey: HGIJILGBDQCWNL-FQEVSTJZSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), Human respiratory syncytial virus A (strain A2)
UniProt: P03420
Assay: Inhibition of F protein in Respiratory syncytial virus A2 infected in HepG2 cells assessed as reduction in virus-induced cytopathic effect incubated for 4 days by XTT assay
Measurement: EC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 523.57, ALogP 1.36, HBA 9, HBD 2, PSA 115.54, QED 0.49
Compound (SMILES): O=C1N=C(NCc2ccc(O)cc2)S/C1=C\c1ccc(-c2cccc(Cl)c2)o1
InChIKey: QOVSTVHYNMRQJL-ODLFYWEKSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) by coupled kinetic assay
Measurement: IC50 = 60.2 nM (pChEMBL 7.21999979019165)
Descriptors: MW 410.88, ALogP 5.07, HBA 5, HBD 2, PSA 74.83, QED 0.59
Compound (SMILES): COc1cncc(C#Cc2c[nH]nc2C(=O)Nc2ccc(OC3CCN(C)CC3)nc2)c1
InChIKey: OCNNWLACMXRHHM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 432.48, ALogP 2.33, HBA 7, HBD 2, PSA 105.26, QED 0.6
Compound (SMILES): O=C(c1ccc(F)cc1-c1ncccn1)N1[C@@H]2CC[C@H]1[C@H](Nc1cnc(C(F)(F)F)cn1)C2
InChIKey: FJQHMTUDGQPMMX-XYPHTWIQSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to human OXIR
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 458.42, ALogP 3.95, HBA 6, HBD 1, PSA 83.9, QED 0.6