lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)Cc1ccc(N2CCc3cc(O)ccc3C2(C)c2ccc(/C=C/C(=O)O)cc2)cc1
InChIKey: MXWREMSMKFOBAL-OVCLIPMQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells after 18 to 24 hrs by Western blot analysis
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 441.57, ALogP 6.01, HBA 3, HBD 2, PSA 60.77, QED 0.46
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3ccncc3)cc2O)n1
InChIKey: FKLJAYQXDLQYDO-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 288.29, ALogP 1.79, HBA 7, HBD 2, PSA 101.13, QED 0.76
Compound (SMILES): O=C1COc2ccc(CNC(=O)c3nc4sc(C5CCCCC5)cc4c(=O)[nH]3)cc2N1
InChIKey: VSLVJIBOSDQNRC-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 catalytic domain (104 to 274 residues) expressed in Escherichia coli using fluorogenic Mca-KPLGL-Dpa-AR-NH2 as substrate by fluorescence spectrophotometric analysis
Measurement: Ki = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 438.51, ALogP 3.29, HBA 6, HBD 3, PSA 113.18, QED 0.58
Compound (SMILES): C/C(N)=N\C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: GZPQTZIUWCQXCF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Inverse agonist at mouse brain CB1R expressed in CHOK1 cell membranes assessed as inhibition of CP55940-stimulated [35S]GTP-gammaS binding measured after 60 mins by scintillation spectrometry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 514.44, ALogP 4.92, HBA 3, HBD 1, PSA 100.48, QED 0.39
Compound (SMILES): NCCCSc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccccc3)c2)[nH]1
InChIKey: PUWGDNPKCVGFJN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-fused EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 30 mins followed by substrate addition measured after 25 mins by HTFR assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 419.53, ALogP 5.46, HBA 5, HBD 3, PSA 79.62, QED 0.26
Compound (SMILES): COc1cccc(N2CCN(c3nc4c(c(=O)[nH]3)CCCC4)CC2)c1
InChIKey: SGEGLEFCEAUJJJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS2 SAM-PARP domain (613 to 1166 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 39.7 nM (pChEMBL 7.400000095367432)
Descriptors: MW 340.43, ALogP 1.98, HBA 5, HBD 1, PSA 61.46, QED 0.93
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1-c1cccnc1)c1cccc(-c2ncccc2C(F)(F)F)c1
InChIKey: BGEXEHUFMGIZSJ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in HEK293 cells at -50 mV holding potential after 3 to 5 mins by PatchXpress automated electrophysiology method
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 487.4, ALogP 7.1, HBA 3, HBD 1, PSA 54.88, QED 0.31
Compound (SMILES): C=CCn1cc(C(=O)N(C)C2CCN(c3cc(OC)ncn3)CC2)c2cc[nH]c2c1=O
InChIKey: JGXXEVMAVQEWKP-UHFFFAOYSA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: Inhibition of recombinant human N-terminal His6-FLAG-tagged CECR2 expressed in Rosetta2 (DE3) pLysS cells after 60 mins by TR-FRET assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 422.49, ALogP 2.06, HBA 7, HBD 1, PSA 96.35, QED 0.61
Compound (SMILES): CC(=O)Nc1ccc(-c2cn(C[C@@H](O)[C@@H](O)[C@@H]3OC(C(=O)O)=C[C@H](O)[C@H]3NC(C)=O)nn2)cc1
InChIKey: VSZSVCUULZGSNI-APQLOABGSA-N
Target: Sialidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99519
Assay: Inhibition of human CathA-IRES-6His-tagged NEU1 expressed in HEK293T cells using 4MU-NANA as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 475.46, ALogP -1.14, HBA 10, HBD 6, PSA 196.13, QED 0.27
Compound (SMILES): C=CCn1cc(C(=O)N(C)C2CCN(c3cc(C)nc(C)n3)CC2)c2cc[nH]c2c1=O
InChIKey: ZUJUYVUIMNYPGC-UHFFFAOYSA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: Inhibition of recombinant human N-terminal His6-FLAG-tagged CECR2 expressed in Rosetta2 (DE3) pLysS cells after 60 mins by TR-FRET assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 420.52, ALogP 2.66, HBA 6, HBD 1, PSA 87.12, QED 0.64
Compound (SMILES): N[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2Oc2cc([N+](=O)[O-])ccc2-4)C1
InChIKey: MDXFAQWIWGBZRL-VIFPVBQESA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Human Topoisomerase I Relaxation Inhibition Assay: Human topoisomerase I relaxation assays were carried out with 0.5 U of enzyme in reaction buffer supplied by the manufacturer. The enzyme was mixed with the indicated concentration of compound dissolved before 200 ng of supercoiled pBAD/Thio plasmid DNA was added in the same buffer, for a final volume of 20 μL. Following incubation at 37° C. for 30 minutes, the reactions were terminated with a buffer containing 5% SDS, 0.25% bromophenol blue, and 25% glycerol, and analyzed by agarose gel electrophoresis.Human topoisomerase I and topoisomerase IIα were purchased from TopoGen (Buena vista, CO, USA).
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 426.36, ALogP 2.38, HBA 8, HBD 2, PSA 140.93, QED 0.38
Compound (SMILES): CNC(=O)c1ccc(Oc2sc(C(N)=O)c3c2-c2sncc2CC3)cn1
InChIKey: NZIVBHCIRGQSRI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in human SW620 cells assessed as decrease in STAT1 phosphorylation at Ser727 after 2 hrs by Western blot method
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 386.46, ALogP 2.62, HBA 7, HBD 2, PSA 107.2, QED 0.72
Compound (SMILES): CCOC(=O)C1=C(CN2CCOCC2)NC(c2nccs2)=NC1c1ccc(F)cc1Cl
InChIKey: YOHXZWZAWHDFEX-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of hepatitis B virus capsid assembly infected in human HepG2.215 cells assessed as reduction in viral DNA replication measured on day 7 by real time PCR analysis
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 464.95, ALogP 3.18, HBA 8, HBD 1, PSA 76.05, QED 0.66
Compound (SMILES): C#CCN(CCCCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1
InChIKey: XDFOXZATXBTBSQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 360.46, ALogP 3.59, HBA 3, HBD 0, PSA 40.62, QED 0.39
Compound (SMILES): O=C(CC1(c2ccc(C(F)(F)F)cc2)C2CC3CC1CC(C2)C3O)N1CC(O)C1
InChIKey: RYHCZRMMIZDQLN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 409.45, ALogP 2.96, HBA 3, HBD 2, PSA 60.77, QED 0.81
Compound (SMILES): CCC(=O)N1CC[C@H](N2C(=O)N(c3cc(OC)ccc3F)Cc3cnc(Nc4ccc(N5CCC(N(C)C)CC5)c(C)c4)nc32)C1
InChIKey: HCHMHAYLMSMRRJ-SANMLTNESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human wild type GST-tagged EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 630.77, ALogP 5.16, HBA 8, HBD 1, PSA 97.38, QED 0.36
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CCC(CCN2CCN(c3cccc(Cl)c3)CC2)CC1
InChIKey: LVRYFOYDXSSYJJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cell membranes after 1 hr by microbeta liquid scintillation counting analysis
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 499.08, ALogP 4.5, HBA 5, HBD 0, PSA 56.75, QED 0.5
Compound (SMILES): Cc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl.NC(CO)(CO)CO
InChIKey: AASVNKPGCOVTCE-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of full length human GST-tagged KMO expressed in baculovirus infected Sf9 insect cell membranes using kynurenine as substrate measured after 1 hr by RapidFire high-throughput mass spectrometric analysis
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 255.66, ALogP 2.03, HBA 4, HBD 1, PSA 72.44, QED 0.91
Compound (SMILES): O=C(CS)NCCCCNc1c(Cl)cc(Cl)c2cccnc12
InChIKey: ADHBBMWJPPYKJI-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using RHKKAc as substrate by fluorescence assay
Measurement: IC50 = 2.79 nM (pChEMBL 8.550000190734863)
Descriptors: MW 358.29, ALogP 3.78, HBA 4, HBD 3, PSA 54.02, QED 0.52
Compound (SMILES): CC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)[C@H]2C[C@H](N3CCCC3)C2)c1O
InChIKey: WBYPYLOMGPXCEJ-BFYDXBDKSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human whole blood assessed as inhibition of GROalpha-stimulated CD11b upregulation preincubated for 15 mins followed by GROalpha stimulation measured after 15 mins by FITC-staining based FACS analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 453.99, ALogP 3.68, HBA 5, HBD 3, PSA 98.74, QED 0.47
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(CC#Cc4cccc(OC(F)(F)F)c4)c3)nc2n(CCC)c1=O
InChIKey: GGTHYPITPRRLLH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in HEK293 cells assessed as inhibition of NECA-induced increase in cAMP accumulation incubated for 15 mins followed by agonist treatment for 15 mins by HTRF assay
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 500.48, ALogP 3.52, HBA 8, HBD 1, PSA 99.73, QED 0.39
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(O)c3c(C)cccc32)cc1
InChIKey: OAILZIXLSBGBEW-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [125I] phenylacetyl-D-Tyr(Me)-Phe-Gln-Asn-Arg-Pro-Arg-Tyr-NH2 from human recombinant vasopressin V1a receptor expressed in HEK293 after 2 hrs by liquid scintillation counting method
Measurement: Ki = 6.75 nM (pChEMBL 8.170000076293945)
Descriptors: MW 414.51, ALogP 5.03, HBA 3, HBD 2, PSA 69.64, QED 0.63
Compound (SMILES): Nc1cc(Nc2cc(Cl)c3n(c2=O)C2(CCCCC2)NC3=O)ncn1
InChIKey: XCYFTLJVXBVKHG-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of full length N-terminal GST-tagged recombinant human MNK2 expressed in baculovirus expression system using Ac-TATKSGSTTKNR-NH2 as substrate preincubated for 5 mins followed by ATP addition measured after 40 mins by ADP-Glo assay
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 360.81, ALogP 1.98, HBA 7, HBD 3, PSA 114.93, QED 0.75
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCCC2CCCCN2)cc1F
InChIKey: FZJRGTLSZSRPGF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 assessed as inhibition of dealkylation
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 418.95, ALogP 3.68, HBA 6, HBD 3, PSA 83.12, QED 0.64
Compound (SMILES): O=Cc1cccc(-c2cnc3ccc(Cl)nn23)c1
InChIKey: WLUFZZMAAGDSJH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 257.68, ALogP 2.86, HBA 4, HBD 0, PSA 47.26, QED 0.66
Compound (SMILES): COc1cccc(-c2cc(C(=O)OCCOc3ccc4ccc(=O)oc4c3)nn2-c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: DHRDHNHJDYLPGD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) assessed as reduction in PGE2 level using arachidonic acid as substrate after 5 mins in presence of heme by ELISA
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 561.57, ALogP 3.54, HBA 10, HBD 1, PSA 152.95, QED 0.16
Compound (SMILES): N#C[C@H]1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2cc(F)c3nccc(Cl)c3c2)n1
InChIKey: OVQWUMARSKIQAB-HWPZZCPQSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged recombinant human JAK2 catalytic domain expressed in baculovirus expression system using LCB-EQEDEPEGDYFEWLW-NH2 as substrate preincubated for 30 mins followed by ATP addition measured after 120 mins by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 414.83, ALogP 3.17, HBA 7, HBD 2, PSA 118.85, QED 0.68
Compound (SMILES): O=C(COc1ccc(C(=O)Nc2cccc(Br)c2)cc1)NCc1ccc(OP(=O)(O)O)c(OP(=O)(O)O)c1
InChIKey: AYCQKWDMSAPTFD-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Displacement of 5-carboxyfluorescein-GY(PO3H2)LVLDKW from STAT5B SH2 domain (unknown origin) pretreated for 1 hr followed by fluorescent tracer addition after 1 hr by fluorescence polarization assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 631.27, ALogP 3.34, HBA 7, HBD 6, PSA 200.95, QED 0.17
Compound (SMILES): NS(=O)(=O)Oc1ccc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc1
InChIKey: MPYNTXLWQANHRO-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1 using [3H]-E1/E1 substrate and NADH after 10 mins by HPLC based radio-detection method
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 411.41, ALogP 3.21, HBA 6, HBD 2, PSA 106.69, QED 0.63
Compound (SMILES): Cl.N=C(N)N1CCC[C@H]1Cc1nc(-c2ccc(Nc3nc(-c4ccc(C(F)(F)F)cc4)cs3)cc2)no1
InChIKey: QDEIBBNBFNLXHW-FERBBOLQSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of recombinant human SPHK2 at using sphingosine as substrate after 30 mins in presence of gamma-[32P]-ATP by liquid scintillation counting
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 513.55, ALogP 5.52, HBA 7, HBD 3, PSA 116.95, QED 0.23
Compound (SMILES): CCCCC(=O)NC[C@@H](O)[C@@H](O)[C@@H]1OC(C(=O)O)=C[C@H](O)[C@H]1NC(C)=O
InChIKey: XVGFMAMZJCDOSQ-HFTJKPBSSA-N
Target: Sialidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99519
Assay: Non-competitive inhibition of human His6-tagged NEU1 expressed in HEK293 cells using 4MU-NANA as substrate preincubated with substrate for 15 mins and measured every min for 30 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 374.39, ALogP -1.75, HBA 7, HBD 6, PSA 165.42, QED 0.28
Compound (SMILES): CCN1CCN(c2ccc(C(=O)Nc3n[nH]c4cc(-c5c(F)cc(F)c(OC)c5F)ccc34)cc2)CC1
InChIKey: HJJZFNYKBWSNHU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant FGFR2 (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA based spectrophotometric analysis
Measurement: IC50 = 35.1 nM (pChEMBL 7.460000038146973)
Descriptors: MW 509.53, ALogP 5.05, HBA 5, HBD 2, PSA 73.49, QED 0.38
Compound (SMILES): Nc1sc(-c2ccc(C(=O)NCCCCCCNc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)cc1C(=O)c1ccccc1
InChIKey: RSKKOALBKRBUAX-QMEWKUSNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human A1AR expressed in FlpIn-CHO cells assessed as intracellular calcium mobilization by Fluo-4 dye-based fluorescence assay
Measurement: EC50 = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 671.78, ALogP 3.38, HBA 13, HBD 6, PSA 197.74, QED 0.07
Compound (SMILES): N#CC1=C(NC(=O)CN2CCOCC2)Oc2c(c(=O)oc3ccccc23)C1c1cccs1
InChIKey: WWGFILOKASAIFP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate measured for 6 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.49, ALogP 2.56, HBA 8, HBD 1, PSA 104.8, QED 0.61
Compound (SMILES): O=c1[nH]ccc2cc(F)c(NS(=O)(=O)c3ccc(N4CCC(O)CC4)s3)cc12
InChIKey: MWEDPYZRXWIRNI-UHFFFAOYSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Inhibition of AICARFT in human NCI-H460 cells assessed as increase in ZMP levels using low folate media after 16 hrs by LC-MS method
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 423.49, ALogP 2.49, HBA 6, HBD 3, PSA 102.5, QED 0.6
Compound (SMILES): O=C1C[C@@H](c2c[nH]c3ccccc23)C(=O)N1
InChIKey: VNQNEQQYAIPCAQ-QMMMGPOBSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Assay for IDO1 Enzymatic Activity Determination: To measure enzymatic activity of human IDO1, the reaction mixture contained (final concentrations) potassium phosphate buffer (50 mM, pH 6.5), ascorbic acid (10 mM), methylene blue (5 μM) and human recombinant IDO1 enzyme (prepared as described in Rohrig et al. J Med Chem, 2012, 55, 5270-5290; final concentration 5 μg/mL) without or with the compounds of the present invention at the indicated concentrations (total volume 112.5 μL). The reaction was initiated by the addition of 37.5 μL of L-Trp (final concentration 100 μM) at room temperature. The reaction was conducted at room temperature during 15 minutes and stopped by the addition of 30 μL of 30% (w/v) trichloroacetic acid. To convert N-formylkynurenine into kynurenine, the reaction mixture was incubated at 65° C. for 30 min. Then 120 μL of 2.5% (w/v) 4-(dimethylamino)-benzaldehyde in acetic acid were added and the mixture incubated for 5 min at room temperature. Kynurenine concentrations were determined by measuring the absorbance at 480 nm. A standard curve was made with pure kynurenine. The IDO1 activity was measured as described above using ten serial concentrations of the compounds of the present invention. Data were fitted using the Prism software (GraphPad Software, Inc.).
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 214.22, ALogP 1.3, HBA 2, HBD 2, PSA 61.96, QED 0.7
Compound (SMILES): Nc1nc(N)c2c(OCC3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)cccc2n1
InChIKey: QLYHALYPJKFJQW-UHFFFAOYSA-N
Target: m7GpppX diphosphatase (SINGLE PROTEIN), Mus musculus
UniProt: Q9DAR7
Assay: Inhibition of DcpS in human SMN2 promoter driven mouse NSC-34 cells assessed as increase in SMN2 mRNA expression after 18 hrs by RT-PCR analysis
Measurement: EC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 432.36, ALogP 4.39, HBA 6, HBD 2, PSA 90.29, QED 0.62
Compound (SMILES): CCC(=O)N1CC[C@H](N2C(=O)N(c3cc(OC)ccc3F)Cc3cnc(Nc4ccc(N(C)CCN(C)C)c(C)c4)nc32)C1
InChIKey: NWCYCFSBFJBRBX-DEOSSOPVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human wild type GST-tagged EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 604.73, ALogP 4.63, HBA 8, HBD 1, PSA 97.38, QED 0.36
Compound (SMILES): COc1ccccc1N1CCC2(CCN(CCCSc3nnc(-c4ccccc4)n3C)C2)C1
InChIKey: ICBYLQHTUDFHNY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human dopamine D3 receptor expressed in HEK293 cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 463.65, ALogP 4.58, HBA 7, HBD 0, PSA 46.42, QED 0.36
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: VUGSOGJXDGZLQH-XMKWUEEFSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of 125I-[Tyr3]-NT from human NTS1 receptor expressed in CHOK1 cell membranes after 30 mins by gamma counting analysis
Measurement: Ki = 455.6 nM (pChEMBL 6.340000152587891)
Descriptors: MW 734.94, ALogP -0.36, HBA 10, HBD 9, PSA 280.75, QED 0.06
Compound (SMILES): N#Cc1cc(Cc2ccc3c(ccc4ccccc43)c2C#N)cc2c1ccc1ccccc12
InChIKey: IXJJCXATJSXNJM-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig APN
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 418.5, ALogP 7.63, HBA 2, HBD 0, PSA 47.58, QED 0.27
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CCC(CCN2CCN(c3ccc(F)cc3)CC2)CC1
InChIKey: RTTBMUKLKYPQQK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cell membranes after 1 hr by microbeta liquid scintillation counting analysis
Measurement: Ki = 759 nM (pChEMBL 6.119999885559082)
Descriptors: MW 482.63, ALogP 3.99, HBA 5, HBD 0, PSA 56.75, QED 0.53
Compound (SMILES): Cn1c(SCCCN2CCC3(CC2)CCN(c2ccccn2)CC3)nnc1-c1ccccc1
InChIKey: LNZYQGOEJQNILH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]ABN from human dopamine D2 long receptor expressed in HEK293 cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 83671 nM (pChEMBL 4.079999923706055)
Descriptors: MW 462.67, ALogP 4.74, HBA 7, HBD 0, PSA 50.08, QED 0.37
Compound (SMILES): O=C(NCCc1cc[nH]n1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIKey: VSCDJTMKQPQWBG-PXNSSMCTSA-N
Target: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Bos taurus
UniProt: P28327
Assay: Inhibition of bovine GRK1 (1 to 535 residues) after 5 mins after 5 mins in presence of ATP by phosphorimaging assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 466.51, ALogP 3.02, HBA 6, HBD 3, PSA 97.5, QED 0.47
Compound (SMILES): COCc1cc(-c2nc(-c3cccc(OCC(=O)O)c3)no2)ccc1-c1ccccc1C
InChIKey: GWRVDONABPBFQU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]-S1P from S1P3 receptor (unknown origin) expressed in CHOK1 cells after 60 mins by microbeta scintillation proximity assay
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 430.46, ALogP 4.99, HBA 6, HBD 1, PSA 94.68, QED 0.42
Compound (SMILES): CCc1ccc(/C=C/C(=O)c2ccc[nH]2)o1
InChIKey: MEOVAZLYFKUIEB-BQYQJAHWSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 bound to yeast microsomal membrane using 7-ethoxyresorufin as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 215.25, ALogP 3.07, HBA 2, HBD 1, PSA 46, QED 0.63
Compound (SMILES): CCC(NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)NC(CC1CCCCC1)C(=O)NC(CC1CCCCC1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: CGPMHVFAWJATPJ-KDLULZTBSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human Y2R expressed in CHO cell membranes assessed as [35S]GTPgammaS binding after 120 mins by liquid scintillation method
Measurement: EC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 1727.18
Compound (SMILES): CC(=O)N[C@H]1CC[C@H](Nc2ncnc3c2ncn3[C@H]2C[C@@H](NC(=O)c3cccc(C)n3)C2)CC1
InChIKey: HHZHUPXWPPYGEU-UGLKCIBTSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/CyclinA (unknown origin) using ULingt-4E-BP as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 462.56, ALogP 2.52, HBA 8, HBD 3, PSA 126.72, QED 0.51
Compound (SMILES): N[C@@H]1CO[C@@H](CCCCCCCCCCCOCC2CCCCC2)[C@H]1O
InChIKey: FVDIITVBXQCLEM-FSSWDIPSSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of recombinant N-terminal GST-tagged human SphK2 (1 to 618 residues) expressed in baculovirus expression system using sphingosine as substrate after 1 hr in presence of ATP by off-chip mobility shift assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 369.59, ALogP 4.57, HBA 4, HBD 2, PSA 64.71, QED 0.44
Compound (SMILES): c1ccc2nc(NC3=NCC4(CN5CCC4CC5)N3)cnc2c1
InChIKey: GQSZTNSKWSRBKX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at alpha7 nAChR (unknown origin) expressed in HEK293 cells assessed as increase in calcium influx by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 308.39, ALogP 1.47, HBA 6, HBD 2, PSA 65.44, QED 0.83
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCc5cccs5)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: HOKAGORUHNENMD-MEQWQQMJSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from recombinant human adenosine A2A receptor expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting
Measurement: Ki = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 463.91, ALogP 1.15, HBA 13, HBD 3, PSA 148.92, QED 0.36
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2cnsn2)C3=O)ccc2c1COC2=O
InChIKey: HIQCMVRDBWRDJD-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 428.51, ALogP 2.07, HBA 8, HBD 1, PSA 95.86, QED 0.74
Compound (SMILES): CC(=O)Nc1sc(-c2ccc(C(=O)NCCCCCCNc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)c(-c2cccc(C(F)(F)F)c2)c1C(=O)c1ccccc1
InChIKey: VZUSXSUHNAAHPY-IEHZUEKLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human A1AR expressed in FlpIn-CHO cells assessed as intracellular calcium mobilization by Fluo-4 dye-based fluorescence assay
Measurement: EC50 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 857.91, ALogP 6.44, HBA 13, HBD 6, PSA 200.82, QED 0.05
Compound (SMILES): Sc1cccc2cccnc12
InChIKey: MHTSJSRDFXZFHQ-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of CSN5 (unknown origin) using SCFskp2-Nedd8OG as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 161.23, ALogP 2.52, HBA 2, HBD 1, PSA 12.89, QED 0.59
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1cc[n+](Cc3ccccc3F)cc1)C2.[Br-]
InChIKey: FYAJNRSQZJOZSL-YLFUTEQJSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate pretreated for 6 mins followed by substrate addition measured up to 180 sec by Ellman's method
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 390.43, ALogP 4, HBA 3, HBD 0, PSA 39.41, QED 0.49
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(C(N)=O)cn2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
InChIKey: HCDSOKBYXNMIQB-VKGTZQKMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human omental adipocytes using [3H]cortisone as substrate preincubated for 1 hr followed by substrate addition measured after 3 to 4 hrs by scintillation proximity assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 473.57, ALogP 4.81, HBA 5, HBD 2, PSA 105.75, QED 0.51
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2cc(Nc3cccc(C(C)(C)C)c3)ncn2)c1
InChIKey: UQRDFVIQXQYGGX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 411.53, ALogP 4.17, HBA 6, HBD 3, PSA 96.01, QED 0.56
Compound (SMILES): Cc1cc2c(cc1N1C(=O)c3cccc4cc(N)cc(c34)C1=O)n(C)c(=O)n2C
InChIKey: ZIQDIXVWQPULTM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: Inhibition of human BRPF2 (563 to 688 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed by addition of C-terminal biotinylated synthetic K5,12 diacetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 386.41, ALogP 2.72, HBA 6, HBD 1, PSA 90.33, QED 0.4
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)Nc3cc(C(=O)O)ccn3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIKey: SHNGAYOOGXWWIY-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-Bak-BH3/FITC-Bim-BH3 binding to MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL after 1.5 hrs in presence of 1% FBS by fluorescence polarization assay
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 620.54, ALogP 7.47, HBA 6, HBD 3, PSA 122.13, QED 0.15
Compound (SMILES): CCN1CCN(c2ccc(C(=O)Nc3n[nH]c4cc(-c5cccc(OC)c5F)ccc34)cc2)CC1
InChIKey: ANMVTYAYYHHSTF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant FGFR2 (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA based spectrophotometric analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 473.55, ALogP 4.77, HBA 5, HBD 2, PSA 73.49, QED 0.42
Compound (SMILES): O=C(O)c1ccc2nc(N3CCC(OCc4c(-c5ccccc5C(F)(F)F)noc4C4CC4)CC3)sc2c1
InChIKey: XBAISJNMOCEHND-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in HEK293T cells assessed as BSEP promoter driven cellular transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 543.57, ALogP 6.73, HBA 7, HBD 1, PSA 88.69, QED 0.28
Compound (SMILES): N[C@H]1CC[C@@H](CNc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2Cl)CC1
InChIKey: DFEQMISWGAIGSL-AOOOYVTPSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of recombinant human Nav1.5 expressed in HEK293 cells assessed as reduction in peak inward current at -50 mV holding potential measured after 600 secs by IonWorks Barracuda patch-clamp assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 419.94, ALogP 3.06, HBA 7, HBD 3, PSA 110, QED 0.66
Compound (SMILES): CCCCC(N[C@H](C(=O)NO)[C@@H](C)O)c1ccc(C#Cc2ccccc2)cc1
InChIKey: RKZAEFXANZSOEP-UCLFCPHBSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of LpxC in Pseudomonas aeruginosa isolate 44 ATCC 27853
Measurement: IC50 = 616 nM (pChEMBL 6.210000038146973)
Descriptors: MW 380.49, ALogP 3.16, HBA 4, HBD 4, PSA 81.59, QED 0.32
Compound (SMILES): O=C(Nc1ccccc1)N1C[C@H]2CC34CCC1C2C31CCN(CC2CC2)C4Cc2ccc(O)cc21
InChIKey: SBLPBMOQBNOLRN-MPZSKYPWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant MOR expressed in CHO cell membranes
Measurement: Ki = 0.545 nM (pChEMBL 9.260000228881836)
Descriptors: MW 469.63, ALogP 5, HBA 3, HBD 2, PSA 55.81, QED 0.66
Compound (SMILES): COCCNc1nc(NC2CCN(C)CC2)c2cc(OC)c(OC)cc2n1
InChIKey: KUAVQPWNIWMBPI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a catalytic domain (913 to 1193 residues) expressed in Escherichia coli BL21 (DE3) using biotinylated H3 (1 to 25 residues) as substrate preincubated for 20 mins in presence of [3H]SAM measured after 2 hrs by scintillation proximity assay
Measurement: IC50 = 1582 nM (pChEMBL 5.800000190734863)
Descriptors: MW 375.47, ALogP 2.21, HBA 8, HBD 2, PSA 80.77, QED 0.68
Compound (SMILES): O[C@H]1CC[C@@H](Nc2ccc(-c3ccn4c(CC5CC5)nnc4c3C(F)(F)F)cc2Cl)CC1
InChIKey: YJJYVESVSULNDF-IYBDPMFKSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes assessed as increase in glutamate-induced [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 30 mins by Topcount scintillation counting method
Measurement: EC50 = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 464.92, ALogP 5.74, HBA 5, HBD 2, PSA 62.45, QED 0.51
Compound (SMILES): COc1cnc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc(F)c(F)c3)nc12
InChIKey: JEDOCXXQQGELGB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in HEK293 cell membranes assessed as decrease in CGS-21680/forskolin-induced cAMP level pretreated for 15 mins followed by agonist addition for 30 mins and subsequent forskolin stimulation measured after 30 mins
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 464.49, ALogP 3.61, HBA 8, HBD 1, PSA 85.81, QED 0.6
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC=C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: MOKXQCOECRTWAZ-SVENNQHVSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Activity at human APJ receptor expressed in HEK293 cells assessed as dissociation of Galphai1 from Gbetagamma subunit after 5 mins by BRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 1459.72
Compound (SMILES): COc1cc2c(cc1OC1CCCC1)CN1C(=O)OCC1C2
InChIKey: FVPPHZRDQITENZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B isolated from human U937 cells using [3H]-cAMP incubated for 30 mins
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 303.36, ALogP 2.89, HBA 4, HBD 0, PSA 48, QED 0.86
Compound (SMILES): CC[C@H](CO)NC(=O)c1cccc(-c2cnc3ccc(N[C@H](CC)CO)nn23)c1
InChIKey: KCXBBJNHGRCSQQ-IAGOWNOFSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.48, ALogP 2.08, HBA 7, HBD 4, PSA 111.78, QED 0.44
Compound (SMILES): COCCCN1CCC23c4cc(O)ccc4CC1C21CCC2C3[C@@H](CN2C(=O)c2ccccc2)O1
InChIKey: JQLFZIGRGRAYPG-BTNQZZBKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum membrane
Measurement: Ki = 0.368 nM (pChEMBL 9.430000305175781)
Descriptors: MW 474.6, ALogP 3.37, HBA 5, HBD 1, PSA 62.24, QED 0.67
Compound (SMILES): O=C(Oc1ccccc1)N1C[C@H]2CC34CCC1C2C31CCN(CC2CC2)C4Cc2ccc(O)cc21
InChIKey: HZJINPRTUNCNCB-MPZSKYPWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant MOR expressed in CHO cell membranes
Measurement: Ki = 0.826 nM (pChEMBL 9.079999923706055)
Descriptors: MW 470.61, ALogP 4.97, HBA 4, HBD 1, PSA 53.01, QED 0.69
Compound (SMILES): N#Cc1c(N=Cc2cccnc2)c(C(=O)Nc2ccccc2)n2c1CCC2
InChIKey: YIIHMGNSGVYAOP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 assessed as reduction in PGH2 formation by measuring PGF2alpha by colorimetric assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 355.4, ALogP 3.7, HBA 5, HBD 1, PSA 83.07, QED 0.72
Compound (SMILES): O=C(O)/C=C/c1ccc(Oc2c(-c3ccccc3C(F)(F)F)sc3cc(O)ccc23)cc1
InChIKey: PFPQNSORFLKTRJ-KPKJPENVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of selective estrogen receptor alpha degradation in human MCF7 cells after 18 to 24 hrs by in-cell Western analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 456.44, ALogP 7.18, HBA 4, HBD 2, PSA 66.76, QED 0.31
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ccc(=O)n(C)n2)CC3)ccc2c1COC2=O
InChIKey: UBWGLLJSEKEDSU-NRFANRHFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 452.56, ALogP 2.18, HBA 8, HBD 1, PSA 87.9, QED 0.71
Compound (SMILES): Cc1c(-c2ccn[nH]2)sc2c(N3CCOCC3)nc(N3C[C@@H](C)O[C@@H](C)C3)nc12
InChIKey: XDZQUDSFDVBLAQ-BETUJISGSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant human N-terminal FLAG-tagged mTOR (1362 to end residues) expressed in baculovirus infected Sf21 insect cells assessed as reduction in ULight-4E-BP1 phosphorylation after 30 mins by lance ultra assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 414.54, ALogP 2.84, HBA 8, HBD 1, PSA 79.4, QED 0.71
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@H](CC1CCCCC1)NC(=O)CN)[C@@H](C)CC)C(=O)NCC(N)=O
InChIKey: PGLBMFMLOXVEDR-WSDGLCEESA-N
Target: Atrial natriuretic peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17342
Assay: Displacement of [125I]-human ANP from His-tagged and Fc fragment containing human NPR-3 extracellular domain expressed in FreeStyle 293 cells incubated for 2 hrs by top count method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1052.25
Compound (SMILES): CC(=O)c1ccc(CNC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIKey: VPJWBOIPVPZUJL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition measured for 30 mins by fluorescence photometric method
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 309.41, ALogP 4.12, HBA 2, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): COc1ccc(NC(=O)Nc2ccccc2-c2nnn(-c3ccc(OC)cc3)n2)cc1
InChIKey: ZSDTXQAQHNOURO-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxantrone induced antiproliferative activity by measuring mitoxantrone IC50 at 3 uM preincubated for 2 hrs followed by mitoxantrone addition measured after 72 hrs by MTT assay (Rvb = 6.161 +/- 0.172 microM)
Measurement: IC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 416.44, ALogP 3.99, HBA 7, HBD 2, PSA 103.19, QED 0.49
Compound (SMILES): NC1CCN(c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n2)CC1
InChIKey: SAUMCBNMXFSRFP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of human PAK4 kinase domain using coumarin and fluorescein-labeled ser/thr20 peptide as substrate preincubated for 15 mins followed by ATP addition measured after 60 mins by Z'-Lyte assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 383.89, ALogP 3.55, HBA 6, HBD 3, PSA 95.75, QED 0.64
Compound (SMILES): CC(C)(C)c1ccccc1Oc1ccc(-c2cccc(C(=O)O)c2)cc1NC(=O)Nc1ccc(OC(F)F)cc1
InChIKey: LWVYKOVAVFDILS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: IDO Kynurenine Assay: Human IDO1/HEK293 cells were seeded at 10,000 cells per 50 uL per well with RPMI/phenol red free media contains 10% FBS in a 384-well black wall clear bottom tissue culture plate (Matrix Technologies LLC) 125 nL of certain concentration of compound was then added to each well using ECHO liquid handling systems. The cells were incubated for 20 hours in 37° C. incubator with 5% CO2.The compound treatments were stopped by adding Trichloroacetic Acid (Sigma-Aldrich) to a final concentration at 0.2%. The cell plate was further incubated at 50° C. for 30 minute. The equal volume supernatant (20 uL) and 0.2% (w/v) Ehrlich reagent (4-dimethylaminobenzaldehyde, Sigma-Aldrich) in glacial acetic acid were mixed in a new clear bottom 384-well plate. This plate was then incubated at room temperature for 30 minute. The absorbance at 490 nm was measured on Envision plate reader.Compound IC50 values were calculated using the counts of 500 nM of a reference standard treatment as one hundred percent inhibition, and counts of no compound but DMSO treatment as zero percent inhibition.
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 546.57, ALogP 8.39, HBA 4, HBD 3, PSA 96.89, QED 0.21
Compound (SMILES): [O-][S+](Cc1csc(Br)c1)C(c1ccccc1)c1ccccc1
InChIKey: BRKDYZUSMSWECA-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of re-uptake of [3H]MPP+ at human NET expressed in HEK293 cells preincubated for 5 mins followed by [3H]-dopamine addition measured after 3 min by liquid scintillation counting
Measurement: IC50 = 67200 nM (pChEMBL 4.170000076293945)
Descriptors: MW 391.36, ALogP 5.55, HBA 2, HBD 0, PSA 23.06, QED 0.52
Compound (SMILES): COc1cccc(-n2nnc(-c3ccccc3NC(=O)Nc3ccc(N=C=S)cc3)n2)c1
InChIKey: GJJVSOUFGJBHNF-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxantrone induced antiproliferative activity by measuring mitoxantrone IC50 at 3 uM preincubated for 2 hrs followed by mitoxantrone addition measured after 72 hrs by MTT assay (Rvb = 6.161 +/- 0.172 microM)
Measurement: IC50 = 667 nM (pChEMBL 6.179999828338623)
Descriptors: MW 443.49, ALogP 4.72, HBA 8, HBD 2, PSA 106.32, QED 0.33
Compound (SMILES): O[C@]1(Cc2cc(-c3cn[nH]c3)on2)CC[C@H](Cc2ccc(Cl)cc2)CC1
InChIKey: CLYRNYIXMLBOSD-GSXCWMCISA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Mus musculus
UniProt: Q01097
Assay: Antagonist activity at mouse NR2B expressed in Hek293 cells co-expressing mouse NR1 assessed as inhibition of glutamic acid/glycine-induced intracellular Ca2+ levels measured after 1 day post induction by Fluo-3/AM dye-based fluorescence assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 371.87, ALogP 4.42, HBA 4, HBD 2, PSA 74.94, QED 0.7
Compound (SMILES): O=C(NCCCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)Nc1ccc(F)cc1F
InChIKey: NKLDKBKHZAQSHK-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of human SOAT2
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 506.62, ALogP 7.5, HBA 3, HBD 3, PSA 69.81, QED 0.15
Compound (SMILES): COc1cccc(N2CC(NC(=O)c3sc4nnc(C)c(C)c4c3N)C2)c1
InChIKey: YRTYGTTZOUOOHJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 383.48, ALogP 2.52, HBA 7, HBD 2, PSA 93.37, QED 0.72
Compound (SMILES): CN(C)c1cccc(Oc2cc3c(cc2NC(=O)COCc2ccc(C(F)(F)F)cc2)NC(=O)[C@@H](CCC(=O)N2CCC(F)(F)CC2)NC3=O)c1
InChIKey: RRAKXIOXRVSFLH-AREMUKBSSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Antagonist activity at human NOD2 expressed in HEK-Blue cells assessed as inhibition of MDP-stimulated cell activation preincubated for 3 hrs followed by MDP addition measured after 20 hrs by by SEAP reporter gene assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 717.69, ALogP 5.81, HBA 7, HBD 3, PSA 129.31, QED 0.21
Compound (SMILES): COc1ccccc1CN(C)Cc1ccc(/C=C2\Oc3cc(OC)c(OC)cc3C2=O)cc1O
InChIKey: KACALAHIWWTLOE-ZRGSRPPYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 28900 nM (pChEMBL 4.539999961853027)
Descriptors: MW 461.51, ALogP 4.67, HBA 7, HBD 1, PSA 77.46, QED 0.49
Compound (SMILES): CC[C@@H]1CN(c2cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)ccc2C#N)C(=O)C(C)(C)O1
InChIKey: BLEGWAMUEHQPII-CQSZACIVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in ACD-treated human whole blood assessed as reduction in IFNgammaX production measured after 1 hr
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 458.44, ALogP 3.79, HBA 7, HBD 1, PSA 109.54, QED 0.64
Compound (SMILES): CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1
InChIKey: LWXLECMNBTVASW-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Displacement of biotinylated histone H3K14 peptide ligand from recombinant His-tagged TAF1 bromodomain-2 (unknown origin) measured after 10 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 510.59, ALogP 4.56, HBA 7, HBD 0, PSA 68.42, QED 0.51
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCC(=O)N2)C/C=C\C[C@@H](C(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: HQRYNSJXPXVUBY-BQELOSIBSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Activity at human APJ receptor expressed in HEK293 cells assessed as dissociation of Galphai1 from Gbetagamma subunit after 5 mins by BRET assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1477.74
Compound (SMILES): CNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: RCQRMWRIVIQLSA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human N-terminal His-tagged IDO1 expressed in Escherichia coli using D-Trp as substrate
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 330.12, ALogP 2.26, HBA 6, HBD 3, PSA 95.57, QED 0.35
Compound (SMILES): O[C@@H](c1cccnc1-c1cccc(C(F)(F)F)c1)C(c1cccnc1)c1cccnc1
InChIKey: PSPZRRNAMNGIHJ-QHCPKHFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-MK499 from human ERG IKr channel expressed in HEK293 cell membranes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 421.42, ALogP 5.42, HBA 4, HBD 1, PSA 58.9, QED 0.47