lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: NJDQLRBZXNPZKN-LADGPHEKSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0F8
Assay: Inhibition of TACE in mouse RAW264.7 cells assessed as inhibition of LPS-stimulated TNFalpha production pretreated for 1 hr followed by LPS stimulation for 4 hrs by ELISA
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 556.64, ALogP 3.14, HBA 8, HBD 3, PSA 147.16, QED 0.3
Compound (SMILES): O=C(NCC1CC1)c1cnc(Nc2ccc3ncsc3c2)cc1N[C@H](CO)Cc1ccccc1
InChIKey: JAYAANRRXFKPJE-FQEVSTJZSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by caliper assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 473.6, ALogP 4.59, HBA 7, HBD 4, PSA 99.17, QED 0.27
Compound (SMILES): CC(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@]1(C)CCCCCCCCCCCC[C@@](C)(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C(=O)O)C(=O)O)C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C23CC4CC(CC(C4)C2)C3)NC1=O
InChIKey: MRZXQMDKRBKBNK-BXOHVBLJSA-N
Target: 14-3-3 protein zeta/delta (SINGLE PROTEIN), Homo sapiens
UniProt: P63104
Assay: Inhibition of TAMRA-labeled cRaf peptide binding to 14-3-3zeta (1 to 230 residues) (unknown origin) after 1 hr by fluorescence polarization assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 1444.69
Compound (SMILES): C=CC(=O)Nc1cccc(C)c1Nc1ncc(OCc2cc(OC)cc(OC)c2)cn1
InChIKey: WTDFQNOFJMJEME-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human His-tagged FGFR1 cytoplasmic domain (308 to 731 residues) expressed in baculovirus expression system using tyr 04 as substrate measured within 60 mins by Z-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.47, ALogP 4.25, HBA 7, HBD 2, PSA 94.6, QED 0.5
Compound (SMILES): CCN(CCCCCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1
InChIKey: NPQZWFHXMBANFC-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 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 364.49, ALogP 4.37, HBA 3, HBD 0, PSA 40.62, QED 0.46
Compound (SMILES): CCNC(=O)Nc1ccc(-c2ccnc3[nH]nc(C)c23)cc1
InChIKey: CXBIJVCKIMIZKQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 295.35, ALogP 3.07, HBA 3, HBD 3, PSA 82.7, QED 0.69
Compound (SMILES): Cc1c(C(=O)N(C)c2ccccc2)nc2ccc(Cl)cc2c1O
InChIKey: BBAILVZDJDRAJL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 using arachidonic acid as substrate assessed as decrease in PGF2 production preincubated for 15 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 326.78, ALogP 4.18, HBA 3, HBD 1, PSA 53.43, QED 0.77
Compound (SMILES): Cl.Oc1cccc(CCN(CCc2cccc(O)c2)CC2CCC2)c1
InChIKey: QBMAURDXLFDBNP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 325.45, ALogP 3.99, HBA 3, HBD 2, PSA 43.7, QED 0.77
Compound (SMILES): COc1ccccc1CN(C)CCCCN1C(=O)c2ccccc2C1=O
InChIKey: QXXKSCJHTHUCPD-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 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 352.43, ALogP 3.2, HBA 4, HBD 0, PSA 49.85, QED 0.54
Compound (SMILES): C=CC(=O)Nc1ccc(OC)c(Nc2cc(-c3[nH]c(SC)nc3-c3ccc4ccccc4c3)ccn2)c1
InChIKey: NAXWYPGSJFAHQA-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 < 1 nM (pChEMBL 9)
Descriptors: MW 507.62, ALogP 6.89, HBA 6, HBD 3, PSA 91.93, QED 0.16
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3sc(CN4CC[C@H]5[C@H](CCc6nnc(C(F)(F)F)n65)C4)cc3n2)c1
InChIKey: GYWXPCAFNAFZEC-UTKZUKDTSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins in presence of ATP by HTRF method
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 571.63, ALogP 4.52, HBA 10, HBD 1, PSA 92.43, QED 0.38
Compound (SMILES): CCC(=O)N1CC[C@H](N2C(=O)N(c3cc(OC)ccc3F)Cc3cnc(Nc4ccc(N5C[C@H]6CN(C)C[C@H]6C5)c(C)c4)nc32)C1
InChIKey: JRBHAMSQIVUWKS-GSLIJJQTSA-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 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 628.75, ALogP 4.63, HBA 8, HBD 1, PSA 97.38, QED 0.4
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NC2CCOC2)cc1F
InChIKey: RUYBNJLLFWMLFN-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 inactivated state form expressed in HEK293 cells at -60 mV holding potential by by automated patch clamp electrophysiology assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 377.85, ALogP 2.94, HBA 6, HBD 2, PSA 80.32, QED 0.84
Compound (SMILES): Clc1ccc(Cn2cc(CNc3c4c(nc5ccc(Cl)cc35)CCCC4)nn2)cc1
InChIKey: ZIYZLXKEHOWZLP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by Ellman's method
Measurement: IC50 = 3936 nM (pChEMBL 5.409999847412109)
Descriptors: MW 438.36, ALogP 5.67, HBA 5, HBD 1, PSA 55.63, QED 0.44
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CO)NC(=O)[C@H](CCCSC)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: ANABUEVIBLKVHJ-LQIOZKOMSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha6/alpha3beta4 nACHR expressed in xenopous laevis oocyte assessed as inhibition of ACh induced channel current after 5 mins at -70 mV holding potential by two electrode voltage clamp method
Measurement: IC50 = 50.4 nM (pChEMBL 7.300000190734863)
Descriptors: MW 1545.93
Compound (SMILES): CN(C)C(=O)c1ccc(-c2nc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ccnc3[nH]2)cc1
InChIKey: LNXHYVKLHBSHGT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells assessed as inhibition of anti human IgM-induced calcium influx preincubated for 20 mins in dark followed by anti human IgM induction for 8 mins by FLIPR assay
Measurement: IC50 = 92.7 nM (pChEMBL 7.03000020980835)
Descriptors: MW 573.63, ALogP 5.81, HBA 6, HBD 2, PSA 104.11, QED 0.26
Compound (SMILES): C[C@H]1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN4CCCN(C)CC4)cc(C(F)(F)F)c3)ccc21
InChIKey: DDPFCUXJEFSBMK-FQEVSTJZSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of recombinant human GST-tagged DDR2 cytoplasmic domain expressed in baculovirus expression system using Fluorescein-Poly GAT as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 538.62, ALogP 5.01, HBA 6, HBD 1, PSA 64.6, QED 0.49
Compound (SMILES): CCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc(C23CCC(C(=O)O)(CC2)CC3)n2ccnc(N)c12
InChIKey: LQQCSYOAQDXWAD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human PBMC
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 594.59, ALogP 5.72, HBA 8, HBD 3, PSA 144.73, QED 0.25
Compound (SMILES): CNC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1
InChIKey: CQCWHSDMJBAGDC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.6, ALogP 4.35, HBA 7, HBD 1, PSA 80.45, QED 0.55
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2cc(Nc3cccc(C)c3)ncn2)c1
InChIKey: WJHKUMPTDFBBGR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 369.45, ALogP 3.18, HBA 6, HBD 3, PSA 96.01, QED 0.62
Compound (SMILES): COc1cc(/C=C2\CCn3c2nc2cc(NCCCN4CCOCC4)c(F)cc2c3=O)cc(OC)c1OC
InChIKey: GFUVEDOWIQMGMQ-CPNJWEJPSA-N
Target: Nucleoside diphosphate kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P22392
Assay: Binding affinity to NM23-H2 (unknown origin) by SPR analysis
Measurement: Kd = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 524.59, ALogP 3.64, HBA 9, HBD 1, PSA 87.08, QED 0.42
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(C)=O)[C@@H](C)CC)C(=O)NCC(N)=O
InChIKey: BLXHRYBZOLQTOR-ZCURDRORSA-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 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 1037.23
Compound (SMILES): N#Cc1c(N=Cc2ccc3ccccc3c2)c(C(=O)Nc2ccc(Cl)cc2)n2c1CCC2
InChIKey: CHOFHDGORCPUPG-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 438.92, ALogP 6.12, HBA 4, HBD 1, PSA 70.18, QED 0.39
Compound (SMILES): CS(=O)(=O)c1sc(C(N)=O)c2c1-c1sncc1CC2
InChIKey: RZQHYFZZENKDST-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BWU1
Assay: Inhibition of kinase tracer-236 binding to GST-tagged CDK19/CyclinC (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 314.41, ALogP 1.47, HBA 6, HBD 1, PSA 90.12, QED 0.91
Compound (SMILES): COc1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1-c1cnc(C#N)nc1
InChIKey: ZNOWAPXQJXGMSS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GAL4 DBD-fused human RORgammat expressed in HEK293T cells assessed as inhibition of transcriptional activity after 24 hrs by Dual-glo luciferase reporter gene assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 551.92, ALogP 4.66, HBA 9, HBD 1, PSA 122.63, QED 0.33
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C)[C@@H](C)O
InChIKey: NJUOIYIFFZGQOM-JYGHTJCZSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 1015.32
Compound (SMILES): COc1cc(C2(C)CCCc3nc(SCc4c(F)cc(OCCOCCOCCN(C)C)cc4F)n(-c4ccc(F)cc4)c32)ccc1Cl
InChIKey: ASSHMONQQUUFEV-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human NCI-H716 cells assessed as increase in cAMP accumulation after 40 mins by HTRF assay
Measurement: EC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 704.26, ALogP 7.86, HBA 8, HBD 0, PSA 57.98, QED 0.09
Compound (SMILES): O=C(Cn1c(-c2cccs2)cc2ccccc21)NCc1nccs1
InChIKey: WRPKJOAKDSVTBN-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of PK-tagged human TrkC expressed in human U2OS cells assessed as reduction in NT3-induced EA-tagged SHC1 recruitment pretreated for 1 hr followed by NT3 stimulation after 3 hrs by PathHunter assay
Measurement: IC50 > 81010 nM (pChEMBL 4.091000080108643)
Descriptors: MW 353.47, ALogP 4.14, HBA 5, HBD 1, PSA 46.92, QED 0.59
Compound (SMILES): NS(=O)(=O)c1cccc(/N=C/c2ccc(/C=N/c3cccc(S(N)(=O)=O)c3)cc2)c1
InChIKey: GYTIRGWHLHGXNX-RNIAWFEPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 10 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 94.2 nM (pChEMBL 7.03000020980835)
Descriptors: MW 442.52, ALogP 2.48, HBA 6, HBD 2, PSA 145.04, QED 0.56
Compound (SMILES): Cc1nc(NC2CCCC2)sc1-c1ccnc(Nc2ccccn2)n1
InChIKey: HMPJQPSIJCWFFX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 352.47, ALogP 4.4, HBA 7, HBD 2, PSA 75.62, QED 0.71
Compound (SMILES): CN(C)[C@H]1CC[C@H](Oc2ncnc3[nH]cc(C4CCOCC4)c23)CC1
InChIKey: HJPVJBIXLROMPT-SHTZXODSSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length His-tagged human IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrate after 240 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 344.46, ALogP 3.1, HBA 5, HBD 1, PSA 63.27, QED 0.92
Compound (SMILES): O=C(NO)c1ccc(CN2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)cc1
InChIKey: UYHSCMQSBJXZGX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human N-terminal GST-tagged PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 cells using biotinylated substrate after 1 hr by UV/Vis spectrophotometric analysis
Measurement: IC50 = 31.52 nM (pChEMBL 7.5)
Descriptors: MW 515.55, ALogP 2.73, HBA 6, HBD 3, PSA 118.63, QED 0.27
Compound (SMILES): O=C(OC(CO)C(F)(F)F)N1C[C@@H]2[C@H](C1)[C@H]2c1ccn(-c2ccc(F)cc2)n1
InChIKey: MEDCQBUTCWNKGW-SXWRAUNJSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of recombinant human FAAH using fluorogenic arachidonoyl-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluorescence based assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 399.34, ALogP 2.72, HBA 5, HBD 1, PSA 67.59, QED 0.8
Compound (SMILES): O=C(COc1ccc(-n2ccnc2)cc1)Nc1ccc(-c2ccccc2)cc1
InChIKey: VHJQAYMEVPBDIB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 369.42, ALogP 4.56, HBA 4, HBD 1, PSA 56.15, QED 0.54
Compound (SMILES): COc1cnc2c(c1)C(=O)c1c-2n(CCCNC2=NCCS2)c(=O)c2cc([N+](=O)[O-])ccc12
InChIKey: IZPXKLAPKCQKQC-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human Tdp2 assessed as decrease in alpha 32P-cordycepin-3'-labeled DNA breaks after 15 mins by PAGE analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 465.49, ALogP 2.61, HBA 10, HBD 1, PSA 128.72, QED 0.26
Compound (SMILES): CC(C)(C)n1nc(Oc2cccc(C(F)(F)F)c2)c2c(N)ncnc21
InChIKey: ALCIEJZDGYBETD-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of C-terminal His-tagged full length Toxoplasma gondii CDPK1 expressed in Escherichia coli BL21 (DE3) using syntide-2 as substrate pre-incubated for 10 mins followed by ATP addition measured after 20 mins by ELISA
Measurement: IC50 = 35.12 nM (pChEMBL 7.449999809265137)
Descriptors: MW 351.33, ALogP 3.97, HBA 6, HBD 1, PSA 78.85, QED 0.76
Compound (SMILES): CCCNNC(=O)CCCCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(OC)cc1
InChIKey: ZCZXFHBXRHZTID-MHZLTWQESA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant human C-terminal FLAG/His-tagged HDAC2 expressed in baculovirus expression system using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 199.3 nM (pChEMBL 6.699999809265137)
Descriptors: MW 535.69, ALogP 4.01, HBA 5, HBD 5, PSA 124.35, QED 0.13
Compound (SMILES): COc1cnc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3cccc(F)c3)nc12
InChIKey: XSDASQOPCIPRKT-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 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 446.5, ALogP 3.47, HBA 8, HBD 1, PSA 85.81, QED 0.62
Compound (SMILES): O=C(NC1CCN(Cc2ccc3ccccc3n2)CC1)c1ccc(Cl)cc1Cl
InChIKey: AIGYYZQYCLTLQL-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Inhibition of human BGT1 expresses in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 414.34, ALogP 4.94, HBA 3, HBD 1, PSA 45.23, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)N/N=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1
InChIKey: BOGXPRGLPHYWOZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 2 expressed in Escherichia coli pretreated for 15 mins prior to testing by stopped-flow assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 420.43, ALogP 0.89, HBA 7, HBD 4, PSA 168.82, QED 0.32
Compound (SMILES): Cc1cc(C)c(CN2CCc3c(Cl)cc([C@@H](CO)[C@@H]4CCCO4)c(Cl)c3C2=O)c(=O)[nH]1
InChIKey: MGRNSIQUUQNPAS-MJGOQNOKSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 in human KARPAS422 cells assessed as reduction in H3K27me3 level after 72 hrs by ELISA
Measurement: IC50 = 1572 nM (pChEMBL 5.800000190734863)
Descriptors: MW 465.38, ALogP 3.75, HBA 4, HBD 2, PSA 82.63, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)C(CC1CCCCC1)NC(=O)C(CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccccc1)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: WRGBEYNJXNFSHM-UYRCSWMVSA-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1728.13
Compound (SMILES): CC(C)c1cn(CCCCCCNC(=O)CS)c2cc(Cl)c(Cl)cc12
InChIKey: PBBTYDPOODYLAA-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 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 401.4, ALogP 5.68, HBA 3, HBD 2, PSA 34.03, QED 0.41
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn4c5c(cccc35)CCC4)n2)c(OC)cc1N1CC(N(C)C)C1
InChIKey: ZUMIEESYGRUWAS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant cytoplasmic GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 15 mins followed by substrate addition measured after 60 mins by FRET-based Z'-Lyte assay
Measurement: IC50 = 63.9 nM (pChEMBL 7.190000057220459)
Descriptors: MW 523.64, ALogP 4.67, HBA 8, HBD 2, PSA 87.55, QED 0.32
Compound (SMILES): Cc1cc(O)c(CN2CCCC2)c2c1C(=O)/C(=C/c1cc3ccccc3o1)O2
InChIKey: SQQOTSFFQGFQNR-NDENLUEZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H](-)CGP12177 from human beta1-AR expressed in CHOK1 cells after 2 hrs by TopCount microscintillation counting method
Measurement: Kd = 38018.94 nM (pChEMBL 4.420000076293945)
Descriptors: MW 375.42, ALogP 4.66, HBA 5, HBD 1, PSA 62.91, QED 0.67
Compound (SMILES): CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CN(Cc3ccccc3)CC4)n[nH]c2c1
InChIKey: RPBVDGGEBWEVKD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST tagged human recombinant JAK2 catalytic domain expressed in baculovirus using peptide substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by microfluidic assay
Measurement: IC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 467.55, ALogP 5.59, HBA 4, HBD 3, PSA 80.83, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN2CCN(c3ccccc3)CC2)cc1
InChIKey: OCDRXCXELZCZQU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 374.47, ALogP 1.09, HBA 5, HBD 2, PSA 95.74, QED 0.82
Compound (SMILES): Cc1ccc(C#Cc2ccc(C=C3CC(CO)(COC(=O)c4cn(C)c5ccccc45)OC3=O)cc2)cc1
InChIKey: OBNHABKOCPUFDD-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [20-3H]phorbol 12,13-dibutyrate from PKCepsilon (unknown origin) in the presence of porcine brain phosphatidylserine by scintillation counting
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 505.57, ALogP 4.8, HBA 6, HBD 1, PSA 77.76, QED 0.24
Compound (SMILES): N#Cc1c[nH]c2nc(N)nc(Cl)c12
InChIKey: VFKWCSCTCYYFAU-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant full length human IKKbeta expressed in baculovirus infected sf9 insect cells using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 193.6, ALogP 1.07, HBA 4, HBD 2, PSA 91.38, QED 0.61
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cc2ccccc2n1CCCCO
InChIKey: GKMLNDHZKRSYQX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 20 mins followed by forskolin addition measured after 30 mins by HTRF assay
Measurement: EC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 366.51, ALogP 4.11, HBA 3, HBD 2, PSA 54.26, QED 0.76
Compound (SMILES): C[C@@H]1CN(c2ccc3c(c2)NC(=O)CO3)[C@H](c2ccccc2)CO1
InChIKey: FDGBWIKGRFTMJO-DYVFJYSZSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone from human GST-tagged MR ligand binding domain after 4 hrs by liquid scintillation counting
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 324.38, ALogP 2.98, HBA 4, HBD 1, PSA 50.8, QED 0.92
Compound (SMILES): CCC(=O)N1CCCc2cc(NS(=O)(=O)c3ccc(F)cc3C)ccc21
InChIKey: ZODAPYZWYREKGK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His tagged recombinant BRD4 bromodomain 1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 376.45, ALogP 3.62, HBA 3, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): O=C1NC(=O)[C@](CNC(=O)c2cc3cc(C(F)(F)F)ccc3o2)(C2CC2)N1
InChIKey: INOYENJSYPDBEC-INIZCTEOSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of human ADAMTS4 using 43-mer VQTVTWPDMELPLPRNITEGEARGSVILTVKPIFEVSPSPLKG as substrate measured after 3 hrs by AlphaScreen assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 381.31, ALogP 2.17, HBA 4, HBD 3, PSA 100.44, QED 0.71
Compound (SMILES): CC(C)[C@H](NC(=O)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2ccccc12)c1ccccc1
InChIKey: ZNDMTAJNNQMINY-DHUJRADRSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERZ8
Assay: Antagonist activity at rat TRPV4 expressed in HEK293 cells assessed as inhibition of GSK634775A-induced calcium influx preincubated for 10 mins followed by GSK634775A addition by Fura-4 dye based FLIPR assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 628.78, ALogP 8.5, HBA 4, HBD 1, PSA 48.47, QED 0.21
Compound (SMILES): C#CCn1c(-c2ccc(C(=O)N/N=C/c3ccc(F)cc3)cc2)nc2ccccc21
InChIKey: WLPKXGNAOMBILK-WGOQTCKBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using tyramine as substrate pretreated for 30 mins followed by substrate addition incubated for 30 mins measured at 5 mins interval by horse-radish peroxidase/amplex red-based fluorometric method
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 396.43, ALogP 4.24, HBA 4, HBD 1, PSA 59.28, QED 0.31
Compound (SMILES): O=C1c2cc(-c3ccnc(NC4CCOCC4)n3)[nH]c2CCN1Cc1ccccc1
InChIKey: KERNFUCXORNNFU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human A375 cells harboring BRAF V600E mutant assessed as decrease in phosphorylated RSK levels
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 403.49, ALogP 3.26, HBA 5, HBD 2, PSA 83.14, QED 0.68
Compound (SMILES): [2H]C1([2H])OC(C)(C)C(=O)N(c2cc(-c3cc(Cl)c4c(N)ncnn34)ccc2C#N)C1([2H])[2H]
InChIKey: SAKNYPNGZWVPOL-NZLXMSDQSA-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 CD69 expression measured after 1 hr
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 396.84, ALogP 2.65, HBA 7, HBD 1, PSA 109.54, QED 0.71
Compound (SMILES): Cc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2ccccc2C2CC2)C1
InChIKey: UJLBYGRXKZZXPT-DNVCBOLYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H](S)-N-(biphenyl-2-yl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX1R expressed in CHOK1 cell membranes
Measurement: Ki = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 375.47, ALogP 4.21, HBA 4, HBD 0, PSA 66.22, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ncccc4n3)cc2)cc1
InChIKey: UKBWTCGZZMVDKL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Competitive inhibition of human mTOR using 4EBP1 as substrate in presence of [33gammaP]-ATP after 120 mins by filter binding method
Measurement: IC50 = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 505.56, ALogP 2.82, HBA 8, HBD 3, PSA 152.43, QED 0.37
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](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)N[C@@H](CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: XOKVVRKRPUTKMJ-KHANNAGBSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]peptide YY from human Y2 receptor expressed in CHO cell membranes after 60 mins by TopCount scintillation counting analysis
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 1841.24
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccoc4)CC[C@@]4(O)[C@@H](C2)N(S(=O)(=O)c2cccc(F)c2)CC[C@]314
InChIKey: LJTYDIRSULJWIV-JKKCREDMSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Measurement of Antagonistic Activity Against Orexin Receptors: The Chinese hamster ovary (CHO) cell lines CHOOX1R and CHOOX2R were established by modifying CHO cells to constantly express the NFAT-luciferase gene and either the human OX1R or human OX2R gene. Those cells were plated at 10,000 cells/well in 96-well multiplates with DMEM (manufactured by Sigma-Aldrich Co. LLC) supplemented with 5% FBS (manufactured by Thermo Scientific Inc.) and incubated at 37° C. and 5% CO2 for 48 hours. After removal of the medium, 100 μL of an assay buffer (20 mM HEPES (manufactured by Sigma-Aldrich Co. LLC), Hank's balanced salt solution (manufactured by Gibco), 0.1% BSA (manufactured by Sigma-Aldrich Co. LLC), 2.5 mM probenecid acid (manufactured by Wako Pure Chemical Industries, Ltd.), pH 7.4) containing 5 μM Fura-2AM (manufactured by Cayman Chemical Co.) was added to each well, and incubated at 37° C. and 5% CO2 for 60 minutes. After removal of the buffer containing Fura-2AM, 75 μL of the assay buffer was added to each well. Then, 25 L of the assay buffer containing a test compound at various concentrations and OX-A (manufactured by Peptide Institute, Inc.) was added to start the reaction. The change in intracellular calcium ion concentration induced by the reaction was evaluated by the ratio of fluorescent intensities, which were measured at a wavelength of 510 nm based on the two wavelength excitation approach using FDSS 7000 (manufactured by Hamamatsu Photonics K.K.) with fluorescence excitation at 340 nm and 380 nm. A concentration-response curve on the antagonistic activity was plotted from the values of maximal fluorescent intensity ratio determined when various concentrations of a test compound were added in the presence of 300 μM of OX-A, where a value of maximal fluorescent intensity ratio determined by adding 300 pM of OX-A alone corresponds to 100% and a value of maximal fluorescent intensity ratio determined by adding the assay buffer alone corresponds to 0%. Based on the resulting non-linear regression curve, the 50% maximal inhibitory concentration (IC50) was calculated. Each test compound was dissolved in DMSO to a concentration of 10 mM (the final concentration of DMSO was 1%), and then diluted with the assay buffer to give a final concentration of 3.0×10−10 M to 1.0×10−5 M (a common ratio of 3), while OX-A was diluted to a final concentration of 300 pM. The experiment was performed in quadruplicate plates, and the results of the four independent measurements were averaged to give the value of each reaction, and then the IC50 of a sample was calculated. If the sample number was 2 or more, the averaged IC50 was used.
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 594.66, ALogP 3.51, HBA 7, HBD 1, PSA 109.52, QED 0.44
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1.CS(=O)(=O)O.CS(=O)(=O)O
InChIKey: RFRIKACSFOTIMU-UHFFFAOYSA-N
Target: ATP-binding cassette sub-family C member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15439
Assay: Inhibition of human MRP4 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and GSH measured after 20 mins by membrane vesicle transport assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 513.65, ALogP 2.15, HBA 9, HBD 1, PSA 107.55, QED 0.43
Compound (SMILES): O=C(OC(C(F)(F)F)C(F)(F)F)N1CC(c2ccn(-c3ccc(F)c(F)c3)n2)C1
InChIKey: BYEVCAAOJJRMDC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using arachidonoyl-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 429.27, ALogP 4.18, HBA 4, HBD 0, PSA 47.36, QED 0.69
Compound (SMILES): Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])OC(C(=O)Nc3ccccc3)P(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1.[Na+].[Na+].[Na+]
InChIKey: URWXXCLJICCKLH-HFMWSHOOSA-K
Target: Beta-galactoside alpha-2,6-sialyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15907
Assay: Inhibition of recombinant human N-terminal His-tagged ST6Gal-1 (44 to 406 residues) using CMP-Neu5Ac as substrate after 20 mins by UV/RP-HPLC method
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 536.33, ALogP -1.28, HBA 12, HBD 7, PSA 252.99, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)OCCOc3ccc4ccc(=O)oc4c3)cc2-c2cccc(F)c2)cc1
InChIKey: PKLYOBJSJLJTOD-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 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 549.54, ALogP 3.67, HBA 9, HBD 1, PSA 143.72, QED 0.18
Compound (SMILES): CC(C)[C@@H](C)[C@H]1O[C@@H]1[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: QQLHWAKALUIDKJ-NDAXQORBSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Activation of GAL4 fused human LXR beta expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 412.66, ALogP 6.54, HBA 2, HBD 1, PSA 32.76, QED 0.53
Compound (SMILES): CCOC(=O)[C@@H]1C2CCC(C[C@@H]1NC(c1ccc(F)cc1)c1ccc(F)cc1)N2CCN
InChIKey: SKCJKIVSSHLXLW-ZWDXQAFOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from Sprague-Dawley rat brain DAT after 120 mins by liquid scintillation counting method
Measurement: Ki = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 443.54, ALogP 3.39, HBA 5, HBD 2, PSA 67.59, QED 0.61
Compound (SMILES): NP(=O)(OCCCOc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1)N(CCCl)CCCl
InChIKey: UWXPWGQSXVNVTA-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of recombinant human His-tagged HER2 cytoplasmic domain (676 to 1255 residues) expressed in baculovirus expression system using Poly (Glu, Tyr) as substrate after 40 mins in presence of ATP by luminescence assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 656.91, ALogP 7.38, HBA 7, HBD 2, PSA 111.83, QED 0.07
Compound (SMILES): CC(=O)N1CCN(c2cc(-c3cc(Cl)c4c(N)ncnn34)ccc2Cl)C(=O)C1(C)C
InChIKey: RDBPRPFMHXFUAW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human whole blood assessed as reduction in anti-IgD-mediated B-cell activation by measuring decrease in CD19+ cells expressing CD69 preincubated for 1 hr followed by IgD activation measured after overnight incubation
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 447.33, ALogP 3.26, HBA 6, HBD 1, PSA 96.83, QED 0.65
Compound (SMILES): Cc1cncc(Cc2cnc(-c3ccccc3)o2)c1
InChIKey: QRWICSPLWZDBFK-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZ cells using [1,2-3H]-11-deoxycorticosterone as substrate after 6 hrs by HPLC analysis
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 250.3, ALogP 3.64, HBA 3, HBD 0, PSA 38.92, QED 0.71
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2cnc3cn[nH]c3c2)cc1
InChIKey: QBUISKDCOZPQPI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 (1 to 482 residues) expressed in Baculovirus using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 386.42, ALogP 2.72, HBA 5, HBD 4, PSA 125.79, QED 0.39
Compound (SMILES): Cc1[nH]c(-c2cc(NS(C)(=O)=O)ccc2Oc2ccc(F)cc2F)c2c1C(=O)CCC2
InChIKey: PLXPCRHHULAZDG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) expressed in human H1299 cells co-expressing HPV16-LCR/E2 after 24 hrs by Bright Glo-luciferase reporter gene assay
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 446.48, ALogP 4.95, HBA 4, HBD 2, PSA 88.26, QED 0.58
Compound (SMILES): O=C(Cn1c(-c2cccs2)cc2ccccc21)Nc1ccccn1
InChIKey: GXXLIFVPMIUTRC-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of PK-tagged human Trkalpha expressed in human U2OS cells assessed as reduction in beta NGF-induced EA-tagged SHC1 recruitment pretreated for 1 hr followed by beta NGF stimulation measured after 3 hrs by PathHunter assay
Measurement: IC50 > 81010 nM (pChEMBL 4.091000080108643)
Descriptors: MW 333.42, ALogP 4.4, HBA 4, HBD 1, PSA 46.92, QED 0.6
Compound (SMILES): NC(=O)c1cccc(NC(=O)/C=C\C(=O)N2CCN(c3ccc(-c4ccccc4)cc3)CC2)c1
InChIKey: AOHKATYJFHGYRV-YPKPFQOOSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of recombinant human His6-tagged PARP14 catalytic/WWE domain (1459 to 1801 residues) expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 4168.69 nM (pChEMBL 5.380000114440918)
Descriptors: MW 454.53, ALogP 3.3, HBA 4, HBD 2, PSA 95.74, QED 0.56
Compound (SMILES): CCC(=O)NCC(CO)c1cccc2ccc(OC)cc12
InChIKey: HEPRAZQZDVDTHU-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]Iodomelatonin from human MT2 receptor expressed in CHO cell membranes after 120 mins
Measurement: Ki = 2.951 nM (pChEMBL 8.529999732971191)
Descriptors: MW 287.36, ALogP 2.45, HBA 3, HBD 2, PSA 58.56, QED 0.86
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cc(C(=O)O)ccn2)C3=O)cc(C)c1Cl
InChIKey: IXXFVSWCZIPWPF-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 by fluorescence polarization assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 660.6, ALogP 7.74, HBA 7, HBD 1, PSA 102.48, QED 0.17
Compound (SMILES): N[C@H]1CC[C@H](CNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)CC1
InChIKey: UDLDRWWTJMCAEM-XYPYZODXSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 418.95, ALogP 3.67, HBA 6, HBD 3, PSA 97.11, QED 0.66
Compound (SMILES): NP(=O)(OCCCC(=O)Oc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1)N(CCCl)CCCl
InChIKey: PBRAZUJVTFOSPC-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of recombinant human His-tagged HER2 cytoplasmic domain (676 to 1255 residues) expressed in baculovirus expression system using Poly (Glu, Tyr) as substrate after 40 mins in presence of ATP by luminescence assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 578.8, ALogP 5.71, HBA 7, HBD 2, PSA 119.67, QED 0.09
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)Nc1nnc(SCc2nc3ccccc3[nH]c2=O)s1
InChIKey: XTKSMYZRQMTSMS-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of human full length TRKB expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 478.48, ALogP 4.73, HBA 7, HBD 3, PSA 112.66, QED 0.28
Compound (SMILES): COCCC(=O)N1CCO[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C1
InChIKey: BISLLWYETURXRJ-LJQANCHMSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human PBMC assessed as reduction in anti-IgM-induced MIP1beta
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 569.54, ALogP 3.58, HBA 9, HBD 2, PSA 136.97, QED 0.34
Compound (SMILES): COc1cccc2c1CC[N+](C)(C)C2.O=C[O-]
InChIKey: IILCQOOMJGVBEJ-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarinic M2 receptor expressed in HEK293T cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 192.28, ALogP 1.83, HBA 1, HBD 0, PSA 9.23, QED 0.62
Compound (SMILES): C[n+]1c2ccccc2c(-c2ccc(NC(=O)C(F)(F)F)cc2)c2ccccc21.F[B-](F)(F)F
InChIKey: NBFTUVPRELWPTN-UHFFFAOYSA-O
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 381.38, ALogP 4.99, HBA 1, HBD 1, PSA 32.98, QED 0.39
Compound (SMILES): c1ccc(-c2cccc3nc(-c4cncnc4)nc(NCc4ccccn4)c23)cc1
InChIKey: UVJHJIXYGIZLLF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Caliper Kinase Assay: The analyses were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (20 mM HEPES pH 7.4, 10 mM MgCl2, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of purified protein kinase with substrates and test compounds. The reaction was incubated at room temperature for 60 min. and terminated by adding 30 μl of 35 mM EDTA to each sample. The reaction mixture was analyzed on the Caliper LABCHIP® 3000 (Caliper, Hopkinton, Mass.) by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The ATP was used at a final concentration equivalent to the Km and the peptide substrate concentration was 1.5 μM. Dose response curves were generated to determine the concentration required to inhibit 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 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 390.45, ALogP 4.76, HBA 6, HBD 1, PSA 76.48, QED 0.47
Compound (SMILES): FC(F)(F)c1cccc(/C=C/c2cnc3ccc(Cl)nn23)c1
InChIKey: SOIYEAXWSCNVLD-SNAWJCMRSA-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 323.7, ALogP 4.57, HBA 3, HBD 0, PSA 30.19, QED 0.69
Compound (SMILES): CCC(=O)NCc1cc(C(=O)NCCNC(=O)CCc2cn(CCCCC3CCN(CC(=O)N4c5ccccc5NC(=O)c5ccccc54)CC3)cn2)cc(C(=O)NCCNC(=O)CCc2cn(CCCCC3CCN(CC(=O)N4c5ccccc5NC(=O)c5ccccc54)CC3)cn2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: VQYRIMDBHKNCQV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human muscarinic acetylcholine receptor M4 expressed in CHOK9 cells after 3 hrs by liquid scintillation counting assay
Measurement: Ki = 0.4677 nM (pChEMBL 9.329999923706055)
Descriptors: MW 1358.66
Compound (SMILES): N#Cc1c[nH]c2nc(N)nc(N3CCN(CCCO)CC3)c12
InChIKey: QDJHFWLVJXMOGV-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant full length human IKKbeta expressed in baculovirus infected sf9 insect cells using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 301.35, ALogP -0.08, HBA 7, HBD 3, PSA 118.09, QED 0.72
Compound (SMILES): CC(C)C[C@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: SAZVKYFGANAWRA-AKIFATBCSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of ERAP2 (unknown origin) expressed in Hi5 cells by in vitro fluorimetric assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 489.55, ALogP 2.76, HBA 5, HBD 5, PSA 155.74, QED 0.27
Compound (SMILES): CC(C)(C)c1ccccc1Oc1ccc(-c2cccc(C(=O)O)c2)cc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: SLDGXRAZEJMRBM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 564.56, ALogP 8.68, HBA 4, HBD 3, PSA 96.89, QED 0.21
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: OHOQXZAUVZJVRL-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal His6-tagged PI3K p110alpha/p85alpha expressed in baculovirus expression system after 1 hr using AlexaFluor647-labeled kinase tracer 314 by TR-FRET assay
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 344.38, ALogP -0.42, HBA 10, HBD 1, PSA 115.41, QED 0.79