lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1)c1cccc(C(=O)NCC(=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](CCCNC(=N)N)C(N)=O)c1
InChIKey: SJFOFKHJRXMTCK-GQYFIECQSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-LLVY-MCA as substrate measured for 1 hr by fluorescence assay
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 1291.66
Compound (SMILES): Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N1CCC[C@H]1C(=S)N(C)C
InChIKey: AOPORIRPXVMWSL-DEOSSOPVSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in HEK cells assessed as inhibition of AVP-induced intracellular calcium flux incubated for 45 mins by Indo1-AM dye based fluorescence assay relative to AVP
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 531.69, ALogP 4.2, HBA 6, HBD 2, PSA 85.74, QED 0.49
Compound (SMILES): C[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2cccs2)CO1
InChIKey: XHKFJNRNJSGHFB-AUTRQRHGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using biotin-GLTNIKTEEISEISYEVEFR-C[Oregon green]KK-OH as substrate after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 268.41, ALogP 2.43, HBA 5, HBD 1, PSA 47.61, QED 0.85
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CCCN)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)C)[C@@H](C)CC
InChIKey: VZDVAJCKWPNISD-WIFDXGDKSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Displacement of N-Flu-DOT1L from MBP-tagged ENL (unknown origin) (489 to 559 residues) expressed in Escherichia coli BL21(DE3) measured after 3 hrs by fluorescence polarization assay
Measurement: Ki = 60200 nM (pChEMBL 4.21999979019165)
Descriptors: MW 848.14, ALogP 1.42, HBA 9, HBD 6, PSA 232.45, QED 0.09
Compound (SMILES): C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(Cc5cccc(Cl)c5)C[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIKey: AOSZTAHDEDLTLQ-AZKQZHLXSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Induction of nuclear translocation of human recombinant ProLabel-tagged mineralocorticoid receptor expressed in CHO-K1 cells after 3 hrs by luminescence method
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 546.05, ALogP 4.25, HBA 5, HBD 2, PSA 77.84, QED 0.59
Compound (SMILES): COc1cnc2c(c1)c(C(N)=O)nn2-c1cccc(C#C[C@]2(O)CCN(C)C2=O)c1
InChIKey: GWAKKMHJHVKVNT-NRFANRHFSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: NIK Enzyme Inhibition Assay: The ability of the nuclear factor-kappa B (NF-kB)-inducing kinase (NIK) to catalyze the hydrolysis of adenosine-5′-triphosphate (ATP) was monitored using the Transcreener ADP (adenosine-5′-diphosphate) assay (BellBrook Labs). Purified NIK (0.5 nM) derived from a baculovirus-infected insect cell expression system was incubated with test compounds for 1-3.5 hours in 50 mM 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid buffer (pH 7.2) containing 10 mM MgCl2, 2 mM dithiothreitol, 10 μM ATP, 0.01% Triton X-100, 0.1% gamma-globulins from bovine blood, 1% dimethylsulfoxide (DMSO), 7 μg/mLADP antibody and 5 nM ADP-MR121 633 tracer. Reactions were quenched by the addition of 20 mM 2,2′,2″,2′″-(ethane-1,2-diyldinitrilo)tetraacetic acid and 0.01% Brij 35. The tracer bound to the antibody was displaced by the ADP generated during the NIK reaction, which causes a decrease in fluorescence polarization that was measured by laser excitation at 633 nm with a Fluorescence Correlation Spectroscopy Plus reader (Evotec AG). Equilibrium dissociation constant (Ki) values for NIK inhibitors are calculated from plots of activity vs. inhibitor concentration using Morrison's quadratic equation that accounts for the potential of tight binding, and by also applying the conversion factor that accounted for competitive inhibition and the concentration of substrate used in the assay relative to its Michaelis constant (Km).
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 405.41, ALogP 0.47, HBA 7, HBD 2, PSA 123.57, QED 0.61
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3cc(F)c(N4CCC(c5ccc(F)cc5)CC4)c(F)c3)cc2[nH]1)C(C)C
InChIKey: HCTJSELELLHDAA-JIJYKOJWSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Inhibition of HCV genotype 1b Con1 NS5A expressed in HuH7 cell infected HCV genotype 2a assessed as decrease in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 1045.22
Compound (SMILES): Cl.N[C@@H]1CCC=C(c2ccc(F)cc2)[C@H]1CSc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl
InChIKey: XIMFWIRJXOUBJW-LJLRIERRSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 528.07, ALogP 5.79, HBA 6, HBD 2, PSA 85.08, QED 0.38
Compound (SMILES): O=C1CN(S(=O)(=O)c2ccc(F)cc2)C(=O)CN1S(=O)(=O)c1ccc(F)cc1
InChIKey: VBWOPNFOLDOQMD-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH as substrate preincubated for 60 mins followed by substrate addition by fluorescence analysis
Measurement: IC50 = 55.13 nM (pChEMBL 7.260000228881836)
Descriptors: MW 430.41, ALogP 0.71, HBA 6, HBD 0, PSA 108.9, QED 0.71
Compound (SMILES): Cn1ccc2cc(CC(=O)Nc3ccn(Cc4ccc(F)c(F)c4)n3)cnc21
InChIKey: QAUUDKFMRPRUCS-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant Cav3.1 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 381.39, ALogP 3.28, HBA 5, HBD 1, PSA 64.74, QED 0.58
Compound (SMILES): CC1C2Cc3ccc(NC=O)cc3C1(C)CCN2CC1CC1
InChIKey: GRERSJXDCJKLDU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from KOR in guinea pig brain membranes
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 298.43, ALogP 3.19, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): c1ccc2c(NCCCCC[Se][Se]CCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: QUFGTPYSVLYXQC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Mixed-type inhibition of equine serum BuChE assessed as enzyme-inhibitor complex using p-nitrophenyl butyrate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 692.71
Compound (SMILES): CC1=C(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)c2cc(F)ccc2/C1=C/c1ccc([S+](C)[O-])cc1
InChIKey: GLJNTGMICWRYRF-YDZHTSKRSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase-4 incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 519.1 nM (pChEMBL 6.289999961853027)
Descriptors: MW 510.61, ALogP 4.57, HBA 4, HBD 2, PSA 112.32, QED 0.47
Compound (SMILES): Cc1n[nH]cc1-c1cc2c(s1)C(=O)N[C@]1(CC[C@@](O)(c3ccc(F)cc3)CC1)N2
InChIKey: NCRZDERILSVITP-MEMLXQNLSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant human Cdk2 (1 to 298 residues)/human N-terminal GST-tagged cyclinE (1 to 410 residues) expressed in baculovirus expression system using histone H1 as substrate after 90 mins in presence of ATP by kinase-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.49, ALogP 3.9, HBA 5, HBD 4, PSA 90.04, QED 0.51
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)C(C)NC(=O)CN3S(C)(=O)=O
InChIKey: QVYDSTSPZGBXPN-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b NS5B polymerase infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 445.47, ALogP 2.56, HBA 5, HBD 2, PSA 108.72, QED 0.64
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N[C@H]2CCCN(S(C)(=O)=O)C2)nc(N2CCOCC2)n1
InChIKey: LORZDNSPSSPDTC-AWEZNQCLSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His-tagged human PI3K p110delta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 538.58, ALogP 1.83, HBA 11, HBD 1, PSA 127.6, QED 0.48
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2ccc(N=C=S)cc2)n1
InChIKey: GCTHORYVLNGOSW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human NCI-H460 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 15270 nM (pChEMBL 4.820000171661377)
Descriptors: MW 483, ALogP 5.16, HBA 9, HBD 1, PSA 75.11, QED 0.37
Compound (SMILES): NC(=O)c1cc2ccc(OC(F)(F)F)cc2n1-c1cnn(CCC(=O)O)c1
InChIKey: WYKWDGQGMIYCQD-UHFFFAOYSA-N
Target: Phospholipase A2 group V (SINGLE PROTEIN), Homo sapiens
UniProt: P39877
Assay: Inhibition of sPLA2-5 (unknown origin) using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate pretreated for 20 mins followed by substrate addition and measured after 60 mins by NEFA based assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 382.3, ALogP 2.3, HBA 6, HBD 2, PSA 112.37, QED 0.68
Compound (SMILES): N[C@H]1CC[C@H](Nc2nc(Nc3ccc(CN4CCOCC4)cc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: SAEGVASGMTZGFI-AQYVVDRMSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST/His6-fused recombinant human FLT3 (R571 to S993 residues) D835Y mutant expressed in Sf9 insect cells using poly (Ala,Glu,Lys,Tyr) 6:2:5:1 hydrobromide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 490.66, ALogP 4.2, HBA 9, HBD 3, PSA 106.15, QED 0.45
Compound (SMILES): O=C(O)c1ccncc1NCC1CCCc2ccccc21
InChIKey: DGPKTIKFLWFZTL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: In Vitro Enzyme Inhibition Assay: Jarid1B: The ability of test compounds to inhibit the activity of Jarid1B was determined in 384 well plate format under the following reaction conditions: 0.8 nM Jarid1B, 300 nM H3K4me3-biotin labeled peptide (Anaspec cat #64357), 2 μM alpha-ketoglutaric acid in assay buffer of 50 mM HEPES, pH7.3, 0.005% Brij35, 0.5 mM TCEP, 0.2 mg/ml BSA, 50 μM sodium L-ascorbate, and 2 μM ammonium iron(II) sulfate. Reaction product was determined quantitatively by TR-FRET after the addition of detection reagent Phycolink Streptavidin-allophycocyanin (Prozyme) and Europium-anti-mono- or di-methylated histone H3 lysine 4 (H3K4me1-2) antibody (PerkinElmer) in the presence of 5 mM EDTA in LANCE detection buffer (PerkinElmer) at a final concentration of 25 nM and 1 nM, respectively.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 282.34, ALogP 3.31, HBA 3, HBD 2, PSA 62.22, QED 0.9
Compound (SMILES): N#Cc1ccc(C2NCCOC2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)cc1
InChIKey: PXSHEVDNNWAFCU-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Antagonist activity at recombinant human Nav1.5 expressed in HEK293 cells assessed as reduction in channel current at -50 mV holding potential after 600 secs by barracuda automated electrophysiology method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 479.49, ALogP 2.55, HBA 9, HBD 2, PSA 126.23, QED 0.55
Compound (SMILES): CN(C)c1noc2ccc(C3NCCOC3Oc3cc(F)c(S(=O)(=O)Nc4ncns4)cc3F)cc12
InChIKey: YWCJIHAXCJECKK-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Antagonist activity at recombinant human Nav1.5 expressed in HEK293 cells assessed as reduction in channel current at -50 mV holding potential after 600 secs by barracuda automated electrophysiology method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 538.56, ALogP 2.89, HBA 11, HBD 2, PSA 131.71, QED 0.36
Compound (SMILES): CCN(CC)c1ccc(/N=N/c2ccc(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCCCCCCNCCCCNC(=O)[C@@H](N)CCCNC(=N)N)cc2)cc1
InChIKey: SASONORBLLZQOA-ZAHVXGADSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat GluN1a/GluN2A expressed in Xenopus laevis oocytes assessed as inhibition of L-Glu and Gly-evoked currents under illumination with blue light at 470 nanometer condition at -80 mV membrane potential by two electrode voltage-clamp assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 765.02, ALogP 3.46, HBA 10, HBD 9, PSA 258.3, QED 0.03
Compound (SMILES): O=C(Nc1cccnc1)N1CCC(Cc2cccc(Oc3ccc(C(F)(F)F)cc3)c2)CC1
InChIKey: FOCCPJOEDPOJRP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FAAH in mouse brain microsomes using OMP substrate by fluorescence based assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 455.48, ALogP 6.38, HBA 3, HBD 1, PSA 54.46, QED 0.49
Compound (SMILES): CCOC(=O)N1CCC(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(O)S(=O)(=O)[O-])CC1.[Na+]
InChIKey: FTLUCMWMNGOWPX-OPOLGWMESA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Feline coronavirus (strain FIPV WSU-79/1146) (FCoV)
UniProt: Q98VG9
Assay: Inhibition of Feline infectious peritonitis virus 3CL protease using Dabcyl-KTSAVLQ/SGFRKME-Edans as substrate incubated for 30 mins followed by substrate addition measured after 1 hr by FRET assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 550.63, ALogP -0.03, HBA 9, HBD 5, PSA 200.67, QED 0.22
Compound (SMILES): O=C(O)CCCN1CCC2(CC1)COc1cc(OCc3c(Cl)cccc3Cl)ccc12
InChIKey: FZXZCTPXFSWULS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at human S1P5 receptor expressed in CHO cells assessed as increase in calcium flux by aequorin-derived luminescence assay
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 450.36, ALogP 5.16, HBA 4, HBD 1, PSA 59, QED 0.63
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3ccc4ncc(-c5ccc(C#N)cc5)n4c3)cc2)CC1
InChIKey: SRVMCTQCWVQBNL-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of GST-tagged MNK2 (72 to 385 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using JH3 peptide as substrate preincubated for 10 mins followed by substrate and ATP addition measured after 60 mins
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 421.5, ALogP 3.93, HBA 5, HBD 0, PSA 64.64, QED 0.5
Compound (SMILES): COc1ccc(/C=C2\NC(=S)N(c3ccccc3)C2=O)cc1OC
InChIKey: YCHBBPYKSIETDT-UVTDQMKNSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20s immunoproteasome beta1 caspase-like activity in human spleen using Ac-Pro-Ala-Leu-AMC as substrate after 10 mins by fluorescence assay
Measurement: Ki = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 340.4, ALogP 2.97, HBA 4, HBD 1, PSA 50.8, QED 0.68
Compound (SMILES): CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1ccc(N(C)C)cc1
InChIKey: USBVMSPWPIHEDS-IFMALSPDSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q05940
Assay: Displacement of [3H](+)-syn-Ethyl 1-(2-(2,4-Dioxo-1,2-dihydroquinazolin-3(4H)-yl)ethyl)-4-(4-fluorophenyl)piperidine-3-carboxylate from human VMAT2 expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 464.57, ALogP 2.42, HBA 7, HBD 1, PSA 87.64, QED 0.54
Compound (SMILES): C[C@H](NC(=O)C(F)(F)F)[C@H](Oc1ccc(C#N)cc1Br)c1cnc(C2CC2)nc1
InChIKey: ZRJLTBKDYCDLLH-QFYYESIMSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor (unknown origin) expressed in human ChaGoK1 cells assessed as inhibition of PMA-stimulated gene expression incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 469.26, ALogP 4.18, HBA 5, HBD 1, PSA 87.9, QED 0.69
Compound (SMILES): CC(=O)N1CCc2c(c(-c3cccc4cc(-c5cnn(C)c5C#N)ncc34)nn2C2CCOCC2)C1
InChIKey: IGTVRCMVWVWOGL-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: TR-FRET Binding Assay: His/Flag epitope tagged CBP was cloned, expressed, and purified to homogeneity. CBP binding and inhibition was assessed by monitoring the engagement of a biotinylated small molecule compound with the target using the TR-FRET assay technology (Perkin-Elmer). Specifically, in a 384 well ProxiPlate CBP (4 nM final) was combined with biotin-ligand (60 nM final) in 50 mM HEPES (pH 7.5), 50 mM NaCl, 1 mM TCEP, 0.01% (w/v) BSA, and 0.008% (w/v) Brij-35 either in the presence of DMSO (final 0.2% DMSO) or compound dilution series in DMSO. After 10 minutes incubation at room temperature, a mixture Eu-W1024 Anti-6xHis antibody (6xHis is disclosed as SEQ ID NO: 3) (Perkin Elmer ADO 110) and SureLight Allophycocyanin-Streptavidin (APC-SA, Perkin Elmer CR130-100) were added to a final concentrations of 0.2 nMolar antibody and 50 nMolar APC-SA, respectively. After twenty minutes of equilibration, the plates were read on an Envision instrument and IC50s calculated using a four parameter non-linear curve fit.
Measurement: IC50 = 2.94 nM (pChEMBL 8.529999732971191)
Descriptors: MW 481.56, ALogP 3.63, HBA 8, HBD 0, PSA 101.86, QED 0.44
Compound (SMILES): C[C@H]1CN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](Cc2ccc(Cl)cc2)CN1C
InChIKey: JERNDHHBRFFTNX-KSSFIOAISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: ERG Channel Binding Assay: Fluorescence polarization assay based on the principle of fluorescence polarization where a red-shifted fluorescent tracer is displaced from the hERG channel by compounds that bind to the channel was used to establish the binding of the compounds to hERG channel. Briefly, the compounds in serial dilutions were incubated with a membrane fraction containing hERG channel protein and a high-affinity red fluorescent hERG channel ligand in black 384-well plate. The reaction was incubated for 4 h at room temperature followed by the measurement of the fluorescence polarization using Tecan Spark multimode plate reader at excitation wavelength of 535 nm and emission wavelength 590 nm. The IC50 values were calculated using GraphPad Prism.
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 403.96, ALogP 2.26, HBA 6, HBD 2, PSA 77.31, QED 0.81
Compound (SMILES): CN(C)c1ccc(CC(=O)Nc2ccn(Cc3ccc(OC(F)(F)F)cc3)n2)cc1
InChIKey: FNWSFNYSFQMFLL-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant Cav3.1 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 418.42, ALogP 4.08, HBA 5, HBD 1, PSA 59.39, QED 0.63
Compound (SMILES): O=C(Nc1cccc(Br)c1)c1coc2ccccc2c1=O
InChIKey: RUJCXBGZGHGBRS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human microsomal MAO-B expressed in recombinant baculovirus infected insect BTI-TN-5B1-4 cells assessed as reduction in H2O2 production using p-tyramine as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 1.318 nM (pChEMBL 8.880000114440918)
Descriptors: MW 344.16, ALogP 3.81, HBA 3, HBD 1, PSA 59.31, QED 0.77
Compound (SMILES): CNc1ncc2c(-c3ccc(N4CCN(C(=O)C(C)(C)C)CC4)nc3)nn(CC3CCCC3)c2n1
InChIKey: XKCCGMYJZWDKCH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of wild-type human partial length MTOR (L1382 to W2549 residues) expressed in mammalian expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.63, ALogP 3.81, HBA 8, HBD 1, PSA 92.07, QED 0.6
Compound (SMILES): COc1ccc2c(c1)/C(=C1/S/C(=N/c3ccc(S(N)(=O)=O)cc3)NC1=O)C(=O)N2
InChIKey: HPTUQPXTGAFEMJ-PFONDFGASA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human transmembrane carbonic anhydrase 4 by stopped-flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 430.47, ALogP 1.56, HBA 7, HBD 3, PSA 139.95, QED 0.63
Compound (SMILES): CCOC(=O)/C=C/CNC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: YJAMYIMDDMCOHO-PCLFDXGNSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) expressed in HEK293T cells coexpressing HTRA4 and Actin-LC3B-dNGLuc after 24 hrs by luciferase release assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.47, ALogP 2.76, HBA 5, HBD 2, PSA 93.73, QED 0.46
Compound (SMILES): COCC(C)(C)Oc1ccc(N2CCN(CCn3c(=O)n(C)c4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1
InChIKey: WTSGLQVSVKYTNF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Antagonist activity at rat A2A receptor assessed as reduction in CGS-21680-induced cAMP level pretreated for 15 mins followed by CGS-21680 addition measured after 30 mins by HTRF assay
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 561.65, ALogP 2.25, HBA 13, HBD 1, PSA 134.11, QED 0.29
Compound (SMILES): CS(=O)(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: XHGFHWGQSKQMPJ-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His-tagged human PI3K p110delta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 494.53, ALogP 1.07, HBA 10, HBD 0, PSA 109.58, QED 0.51
Compound (SMILES): Cc1c(-c2cn[nH]c2)sc2c1N(C)C(C)(C)NC2=O
InChIKey: XLWPIULKZPLIRA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant human Cdk2 (1 to 298 residues)/human N-terminal GST-tagged cyclinE (1 to 410 residues) expressed in baculovirus expression system using histone H1 as substrate after 90 mins in presence of ATP by kinase-glo assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 276.37, ALogP 2.36, HBA 4, HBD 2, PSA 61.02, QED 0.84
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: DFOZITRCVQNQLO-SHLHZMOCSA-N
Target: Protein AF-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P42568
Assay: Displacement of N-Flu-DOT1L from MBP-tagged AF9 (unknown origin) (487 to 568 residues) expressed in Escherichia coli BL21(DE3) measured after 3 hrs by fluorescence polarization assay
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 778.99, ALogP -0.32, HBA 9, HBD 7, PSA 249.44, QED 0.09
Compound (SMILES): C=CC(=O)N[C@H]1CN(c2nc(Nc3cnn(C)c3)c3ncn(C(C)C)c3n2)C[C@@H]1F
InChIKey: IRMHXRHXLFRZFM-KBPBESRZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin)
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 413.46, ALogP 1.71, HBA 9, HBD 2, PSA 105.79, QED 0.59
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(OCC)c2)o1
InChIKey: UMZLRSIZOHTFQA-GOSISDBHSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 445.52, ALogP 3.19, HBA 6, HBD 3, PSA 121.11, QED 0.13
Compound (SMILES): C=CC(=O)N1CC[C@]2(C1)C[C@H](n1c(NC(=O)c3ccc(C(C)(F)F)s3)nc3ccccc31)C2
InChIKey: CYGPGKKCJOVFQJ-AOVWKMQPSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using fluorescently labeled peptide as substrate after 3 hrs by microfluidic mobility shift assay
Measurement: IC50 = 2.11 nM (pChEMBL 8.680000305175781)
Descriptors: MW 470.55, ALogP 5.2, HBA 5, HBD 1, PSA 67.23, QED 0.52
Compound (SMILES): Cc1cc(CC(=O)Nc2ccn(Cc3ccc(C#N)cn3)n2)ccc1OCCC(F)(F)F
InChIKey: RNCVBSIKEFZPOC-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant Cav3.1 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 443.43, ALogP 4.02, HBA 6, HBD 1, PSA 92.83, QED 0.57
Compound (SMILES): C[C@@H]1SC(c2ccccc2)=N[C@H]1Cc1c[nH]cn1
InChIKey: OFXSSUCHCSBXFS-GWCFXTLKSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from 5-HT2A (unknown origin) receptor after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 257.36, ALogP 2.9, HBA 3, HBD 1, PSA 41.04, QED 0.92
Compound (SMILES): O=S(=O)(Nc1cc(-c2cnc3[nH]cc(-c4ccccc4)c3c2)cnc1Cl)c1ccccc1
InChIKey: AZDQPKKYASUZCZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human PI3K p110beta using PIP2/PS as substrate after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 460.95, ALogP 5.75, HBA 4, HBD 2, PSA 87.74, QED 0.33
Compound (SMILES): CCn1cncc1-c1c[nH]c2ccc(OC)cc12
InChIKey: WPSIPVCJWLGMEF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H] LSD from human recombinant 5-HT6 receptor expressed in HEK293 cells measured after 1 hr by microbeta scintillation counting method
Measurement: Ki = 6918 nM (pChEMBL 5.159999847412109)
Descriptors: MW 241.29, ALogP 3.06, HBA 3, HBD 1, PSA 42.84, QED 0.77
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2ccccc2N=C=S)n1
InChIKey: BBQBCOLDUARXMG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human NCI-H460 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 20120 nM (pChEMBL 4.699999809265137)
Descriptors: MW 483, ALogP 5.16, HBA 9, HBD 1, PSA 75.11, QED 0.37
Compound (SMILES): CC(=O)N1c2ccccc2N(Cc2ccccc2CO)CC1C1CC1
InChIKey: XAYHCMPDJDXXQZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of (+)-JQ1 from 6H-Thr BRD4 Y390A mutant BD1 (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 336.44, ALogP 3.33, HBA 3, HBD 1, PSA 43.78, QED 0.93
Compound (SMILES): CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)[C@@H]3CC[C@H](N)C3)C2)c1
InChIKey: OHJSSMZLPUXQMI-RLWNMZDESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 expressed in Escherichia coli co-expressing CYP-reductase using diethoxyfluorescein as substrate measured after 10 mins by fluorescence assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 539.69, ALogP 4.74, HBA 5, HBD 3, PSA 104.89, QED 0.4
Compound (SMILES): CN(C)c1ccc(CC(=O)Nc2ccn(Cc3ccc(C#N)cc3)n2)cc1
InChIKey: SQQIYROJCRQAKB-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant Cav3.1 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 359.43, ALogP 3.05, HBA 5, HBD 1, PSA 73.95, QED 0.73
Compound (SMILES): Cl.O=C(NCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1)c1ccccn1
InChIKey: FOPSPSAWXABOGD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from serotonin 5-HT2C receptor in Sprague-Dawley rat brain cortex homogenates incubated for 15 mins by liquid scintillation spectrometry
Measurement: Ki = 49.8 nM (pChEMBL 7.300000190734863)
Descriptors: MW 434.97, ALogP 3.87, HBA 4, HBD 1, PSA 48.47, QED 0.61
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)C
InChIKey: AMTXKXUIDDLWKD-RPXHOIECSA-N
Target: Protein AF-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P42568
Assay: Displacement of N-Flu-DOT1L from MBP-tagged AF9 (unknown origin) (487 to 568 residues) expressed in Escherichia coli BL21(DE3) measured after 3 hrs by fluorescence polarization assay
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 861.14, ALogP 1.6, HBA 9, HBD 6, PSA 226.66, QED 0.1
Compound (SMILES): CCN(CC)CCc1c(C(=O)NCc2ccccc2OCC(F)(F)F)nn(-c2ccccc2)c1-c1ccccc1
InChIKey: IODZEQMXHGJLAC-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant human Cav3.3 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 3 mins followed by CaCl2 stimulation by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 4370 nM (pChEMBL 5.360000133514404)
Descriptors: MW 550.63, ALogP 6.29, HBA 5, HBD 1, PSA 59.39, QED 0.23
Compound (SMILES): COc1ccccc1N1CCN(CCCN2CCOc3ccccc32)CC1
InChIKey: HSMLZVIIFUAIOX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake in SERT (unknown origin)
Measurement: Ki = 195.02 nM (pChEMBL 6.710000038146973)
Descriptors: MW 367.49, ALogP 3.11, HBA 5, HBD 0, PSA 28.18, QED 0.78
Compound (SMILES): Cn1cc(Nc2nc(N)nc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)cc1C#N
InChIKey: ANZZKPOBRKUICD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at holding potential of -80 mV by patch clamp method
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 522.54, ALogP 3.89, HBA 10, HBD 3, PSA 147.67, QED 0.3
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(Cc4ccc(C(=O)NO)c(OC)c4)ccc3OCC)nc12
InChIKey: LRLZJDADPMLFHY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length human recombinant N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 cells using fluorogenic HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 491.55, ALogP 3.39, HBA 8, HBD 3, PSA 131.36, QED 0.24
Compound (SMILES): COc1ccc(Cn2c(SCC(=O)Nc3nc4ccc(C(F)(F)F)cc4s3)nc3c(c2=O)SCC3)cc1
InChIKey: OWANPHKGQQZYJY-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06486
Assay: Inhibition of rat GST-tagged CK1delta M82F mutant at 10 uM using alpha-casein as substrate after 30 mins in presence of [gamma-32P]-ATP by Cherenkov counting method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 564.64, ALogP 5.31, HBA 9, HBD 1, PSA 86.11, QED 0.24
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(OCC(=O)NCCc4ccccc4)cc3)[nH]c2c1=O
InChIKey: SOMJBVUPBFKYMO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membranes after 30 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 447.5, ALogP 2.23, HBA 6, HBD 3, PSA 121.87, QED 0.36
Compound (SMILES): CC(C)(C)c1ccc(CCNC(=O)c2ccc(O)cc2)cc1
InChIKey: ZKABDOARRBOORN-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95718
Assay: Agonist activity at alphaHis-SUMO-tagged ERRbeta-LBD (unknown origin) assessed as decrease in RIP140 peptide recruitment by TR-FRET assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 297.4, ALogP 3.66, HBA 2, HBD 2, PSA 49.33, QED 0.9
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: GFHQSNHGGSKSHQ-CEYJXWRUSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of full length FLAG-tagged KDM4A (unknown origin) expressed in human HeLa cells assessed as increase in H3K9me3 levels after 24 hrs by DAPI staining based immunofluorescence assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1870.18
Compound (SMILES): CCCS(=O)(=O)N1CC(=O)N(S(=O)(=O)CCC)CC1=O
InChIKey: QAJJUEGEGCSINW-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH as substrate preincubated for 60 mins followed by substrate addition by fluorescence analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 326.4, ALogP -0.86, HBA 6, HBD 0, PSA 108.9, QED 0.63
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(-c3ccccc3)nc3[nH]ccc23)CC1
InChIKey: RBZNJGHIKXAKQE-HDJSIYSDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in Flp-In-CHO cell membrane assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 10 min followed by forskolin stimulation and further incubated for 30 mins in presence of NECA by alphascreen LANCE assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 308.39, ALogP 3.34, HBA 4, HBD 3, PSA 73.83, QED 0.69
Compound (SMILES): c1cc(C2CCC2)c2c(n1)N1CCNC[C@H]1CC2
InChIKey: QRFXLVHUVBURRJ-GFCCVEGCSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: Radioligand binding assays were performed using the commercially available 5-HT2 receptor agonist [125I]DOI as the radioligand and nonspecific binding was determined in the presence of unlabeled DOI at a saturating concentration of 10 μM. Competition experiments utilized 5-HT2 receptor expressing HEK293 cell membranes obtained as described in Example 3 (15-25 μg membrane protein/well) and radioligand at final assay concentrations of 0.4 to 0.6 nM. Experiments comprised addition of 95 μL of assay buffer (20 mM HEPES, pH 7.4, 10 mM MgCl2), 50 μL of membranes, 50 μL of radioligand stock, and 5 μL of test compound diluted in assay buffer to 96-well microtiter plates, which were then incubated for 1 h at room temperature. Assay incubations were terminated by rapid filtration through PerkinElmer F/C filtration plates under reduced pressure using a 96-well Packard filtration apparatus, followed by washing three times with ice cold assay buffer. Plates were then dried at 45° C. for a minimum of 2 h. Finally, 25 μL of BetaScint scintillation cocktail was added to each well and the plates were counted in a Packard TopCount scintillation counter. In each competition study, test compounds were dosed at ten concentrations with triplicate determinations at each test concentration.
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 243.35, ALogP 2.07, HBA 3, HBD 1, PSA 28.16, QED 0.82
Compound (SMILES): Cl.FCCOc1ccccc1CCC1CCN(CCc2ccc(F)cc2)CC1
InChIKey: HKPZPUQMQIZENN-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]dopamine uptake at VMAT2 in rat striatal synaptic vesicles by scintillation spectrometry
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 373.49, ALogP 5.06, HBA 2, HBD 0, PSA 12.47, QED 0.61
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2ccnc2)ccc1Cl
InChIKey: GQFZORNDUUPFQK-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human carbonic anhydrase 12 (1 to 260 residues) expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 299.74, ALogP 1.07, HBA 5, HBD 1, PSA 95.05, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=[Se])Nc2ccc(Br)cc2)cc1
InChIKey: HPYJTKWZURJRTO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 461.24
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCCC1)NC(=O)[C@H](CN)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]12)C(C)C)C(=O)N(C)C
InChIKey: BAXATASWAIVWLD-CBNPBTMWSA-N
Target: Protein AF-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P42568
Assay: Binding affinity to MBP-tagged AF9 (unknown origin) (487 to 568 residues) expressed in Escherichia coli BL21(DE3) by Bio-layer interferometry
Measurement: Kd = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 1129.52
Compound (SMILES): CC(C)(O)CNC(=O)C[C@H]1CCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2N1S(=O)(=O)c1ccc(F)cc1
InChIKey: WKDNXLPZDBZVOG-QGZVFWFLSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GAL4-tagged human LXRalpha assessed as receptor activation expressed in African green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 586.53, ALogP 3.93, HBA 5, HBD 3, PSA 106.94, QED 0.43
Compound (SMILES): CC1(C)Nc2cc(-c3ccncc3)sc2C(=O)N1Cc1ccccc1
InChIKey: IMFURASUGLYMJT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant human Cdk2 (1 to 298 residues)/human N-terminal GST-tagged cyclinE (1 to 410 residues) expressed in baculovirus expression system using histone H1 as substrate after 90 mins in presence of ATP by kinase-glo assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 349.46, ALogP 4.61, HBA 4, HBD 1, PSA 45.23, QED 0.75
Compound (SMILES): Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2c(cnn2CC2CC2)c1=O
InChIKey: ZMTQAHLEZFRKMT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human recombinant ALDH1A1 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 420.51, ALogP 4.73, HBA 6, HBD 0, PSA 52.71, QED 0.33
Compound (SMILES): Cc1nn(C)c2nc(NNC(=O)Nc3cc(Cl)nc(OC(C)C)c3)cc(C(C)C)c12
InChIKey: KBKZECSBWVJORL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [32P]S1P from recombinant human S1PR3 expressed in Chem1 cell membranes co-expressing Galpha15 pretreated for 30 mins followed by [32P]S1P addition measured after 60 mins by scintillation counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 431.93, ALogP 4.38, HBA 7, HBD 3, PSA 105.99, QED 0.39
Compound (SMILES): O=c1[nH]c2ccc(Cl)cc2n1C1CCN(Cc2ccc(Br)cc2F)CC1
InChIKey: GJCBOJLOEXFTCG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: G protein signaling assays: A standard [35S]GTPγS binding assay in membranes prepared from CHO cells expressing the human MOR was performed in a concentration response manner. All compounds were run in parallel with DAMGO and morphine.
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 438.73, ALogP 4.72, HBA 3, HBD 1, PSA 41.03, QED 0.64
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)CCCCN3S(=O)(=O)C1CC1
InChIKey: ZMACZJBZKBQMNE-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b NS5B polymerase infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 442.51, ALogP 4.23, HBA 4, HBD 1, PSA 79.62, QED 0.66
Compound (SMILES): Fc1cnccc1Nc1nc(-c2ccccn2)nn2cccc12
InChIKey: IRIRGFCFAMOTLN-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Biological Assays: Assays are conducted in 1536-well plates and 2 mL reactions are prepared from addition of HIS-TGFβR1 T204D or HIS-TGFβR2 WT, anti-HIS detection antibody, a labeled small molecule probe (Kd=<100 nM; koff=<0.001 s−1.) and test compounds in assay buffer (20 mM HEPES pH 7.4, 10 mM MgCl2, 0.015% Brij35, 4 mM DTT, and 0.05 mg/ml BSA). The reaction is incubated for 1 hour at room temperature and the HTRF signal was measured on an Envision plate reader (Ex: 340 nm; Em: 520 nm/495 nm). Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assay are 1 nM HIS-TGFβR1 T204D or HIS-TGFβR2 WT, 0.2 nM anti-HIS detection antibody, labeled small molecule probe (at Kd) and 0.5% DMSO. Dose response curves were generated to determine the concentration required inhibiting 50% of kinase activity (IC50). Compounds were dissolved at 10 mM in dimethylsulfoxide (DMSO) and evaluated at eleven concentrations. IC50 values were derived by non-linear regression analysis.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 306.3, ALogP 3.07, HBA 6, HBD 1, PSA 68, QED 0.63
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](C)N)C(=O)N[C@@H](Cc2ccc(I)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: SRGFSIFPQIEAHY-ZSDYFUAVSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at UT receptor in Sprague-Dawley rat thoracic aortic ring assessed as reduction in urotensin-2-induced contraction by measuring pEC50 for human urotensin-2-induced contraction at 1 uM pre-incubated for 30 mins before urotensin-2 stimulation (Rvb = 8.59 +/- 0.12 No_unit)
Measurement: EC50 = 3.236 nM (pChEMBL 8.489999771118164)
Descriptors: MW 1143.14
Compound (SMILES): O=C1CN(S(=O)(=O)c2ccc(Cl)cc2)C(=O)CN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: NKHCRCPMJAYOND-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH as substrate preincubated for 60 mins followed by substrate addition by fluorescence analysis
Measurement: IC50 = 49.69 nM (pChEMBL 7.300000190734863)
Descriptors: MW 463.32, ALogP 1.74, HBA 6, HBD 0, PSA 108.9, QED 0.68
Compound (SMILES): Cn1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(N)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1
InChIKey: DWYRIWUZIJHQKQ-SANMLTNESA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT (unknown origin)
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 498.57, ALogP 2.61, HBA 10, HBD 1, PSA 106.29, QED 0.39
Compound (SMILES): O=C(NCCN1CCN(c2ccccc2Cl)CC1)c1ccccn1
InChIKey: BJHLIIONMMKAAZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from serotonin 5-HT2C receptor in Sprague-Dawley rat brain cortex homogenates incubated for 15 mins by liquid scintillation spectrometry
Measurement: Ki = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 344.85, ALogP 2.29, HBA 4, HBD 1, PSA 48.47, QED 0.9
Compound (SMILES): N#C/C(=C\c1cccc(-c2cccc3[nH]ncc23)c1)C(N)=O
InChIKey: LZECOFRPCLZCOI-MDWZMJQESA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of BMX (unknown origin)
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 288.31, ALogP 2.62, HBA 3, HBD 2, PSA 95.56, QED 0.57
Compound (SMILES): CNC(=O)c1ccnc(OCCCCN2CCC(c3noc4cc(F)ccc34)CC2)c1
InChIKey: SZPIIWGXDQICFN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonistic activity at human 5-HT2A receptor assessed as calcium flux after 10 mins by FLIPR assay
Measurement: IC50 = 62.4 nM (pChEMBL 7.210000038146973)
Descriptors: MW 426.49, ALogP 3.76, HBA 6, HBD 1, PSA 80.49, QED 0.55
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3cnoc3)c12
InChIKey: HAQJYZRSOIVXSH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 DE3 cells after 30 mins by Flourescence polarization assay
Measurement: Ki = 655 nM (pChEMBL 6.179999828338623)
Descriptors: MW 361.36, ALogP 4.05, HBA 7, HBD 1, PSA 102.86, QED 0.52
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CC(NS(C)(=O)=O)C2)n1
InChIKey: SOTLVQLFGCJUAZ-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His-tagged human PI3K p110delta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 510.53, ALogP 0.73, HBA 11, HBD 1, PSA 127.6, QED 0.49
Compound (SMILES): C[C@H]1OC[C@]2(c3cc(NC(=O)c4cnc(C(F)F)cn4)ccc3F)N=C(N)SC[C@H]12
InChIKey: AACUJFVOHGRMTR-DPXNYUHVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 (unknown origin) using H-Ile-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-NH2 as substrate measured after 90 mins by HPLC analysis
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 437.45, ALogP 3.1, HBA 7, HBD 2, PSA 102.49, QED 0.76
Compound (SMILES): O=C(Cc1ccc(OC2COC2)cc1)Nc1ccn(Cc2ccc(F)c(F)c2)n1
InChIKey: XRLHIDQMAJVNCG-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant Cav3.1 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 399.4, ALogP 3.17, HBA 5, HBD 1, PSA 65.38, QED 0.66