lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCCCCN1CCN(c3ccc(NC4CCC(=O)NC4=O)cc3)CC1)c1nnc(C)n1-2
InChIKey: KAFZWFVFEFZAKD-HTIIIDOHSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Displacement of (-)-thalidomide-alexa fluor/pomalidomide-fluorescein conjugated probe from DDBI fused CRBN (unknown origin) measured after 60 mins by fluorescence polarization assay
Measurement: Kd <= 10000 nM (pChEMBL 5)
Descriptors: MW 798.46, ALogP 6.69, HBA 11, HBD 3, PSA 136.85, QED 0.09
Compound (SMILES): COc1ccc(-c2c(-c3ccc(F)cc3)noc2C)cc1
InChIKey: UMTICMVTSDCINS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate by colorimetric assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 283.3, ALogP 4.46, HBA 3, HBD 0, PSA 35.26, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc(OCCCOc4nonc4OC)cc3)cc1)CC2
InChIKey: SVBPQYYVZNCDAM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) expressed in MDCK cells assessed as decrease in calcein-AM transport after 30 mins by fluorescence assay
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 531.61, ALogP 5.17, HBA 9, HBD 0, PSA 88.31, QED 0.23
Compound (SMILES): CC1CCCC/C1=N/NC(=O)c1sc2ccccc2c1Cl
InChIKey: ANQSBXVPHRZJRQ-PDGQHHTCSA-N
Target: N-glycosylase/DNA lyase (SINGLE PROTEIN), Homo sapiens
UniProt: O15527
Assay: Inhibition of human OGG1 incubated for 30 mins using 8-oxo-Gua-containing substrate by PAGE-based cleavage assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 320.85, ALogP 4.85, HBA 3, HBD 1, PSA 41.46, QED 0.79
Compound (SMILES): CNCCNC(=O)c1cnccc1Nc1cc(-c2ccc(F)cc2F)nc2[nH]ccc12
InChIKey: LPXHUBCCXYXQKU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 422.44, ALogP 3.6, HBA 5, HBD 4, PSA 94.73, QED 0.34
Compound (SMILES): O=C1N/C(=N/c2ccccc2Cl)S/C1=C1\C(=O)Nc2ccc(F)cc21
InChIKey: HNOFQKYBQYGFNQ-YPKPFQOOSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) by kinase profiling assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 373.8, ALogP 3.69, HBA 4, HBD 2, PSA 70.56, QED 0.75
Compound (SMILES): CCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc(C)c(-c2cnc3cnccn23)c1
InChIKey: ZRZCEPJNKXDING-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of recombinant human GST-tagged DDR1 catalytic domain (440 to 876 residues) expressed in baculovirus expression system using Fluorescein-poly GAT as substrate incubated for 1 hr in presence of ATP by LanthaScreen Eu kinase assay
Measurement: IC50 = 107.8 nM (pChEMBL 6.96999979019165)
Descriptors: MW 500.52, ALogP 7.21, HBA 4, HBD 1, PSA 59.29, QED 0.28
Compound (SMILES): Cc1cccc(C2CS(=O)(=O)Oc3c2c(C)nn3-c2ccccc2)c1
InChIKey: ZEFYSNINSJVGJT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 17710 nM (pChEMBL 4.75)
Descriptors: MW 354.43, ALogP 3.34, HBA 5, HBD 0, PSA 61.19, QED 0.66
Compound (SMILES): N#Cc1cccc(C#N)c1-n1cc(C2CC2)nc1-c1cnco1
InChIKey: PFXIVUSKSNBFIB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of RIP140 cofactor peptide from human His6-tagged RORgammat LBD (264 to 518 residues) by TR-FRET assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 301.31, ALogP 3.15, HBA 6, HBD 0, PSA 91.43, QED 0.74
Compound (SMILES): COc1ccc(-c2cc(OCC(=O)NO)c3ncnc(C)c3c2)cn1
InChIKey: RYNHSBLKUCGSBK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant C-terminal His/FLAG-tagged HDAC1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 340.34, ALogP 1.89, HBA 7, HBD 2, PSA 106.46, QED 0.54
Compound (SMILES): CCN(CC)Cc1ccc(/C=C/c2cnc(C)c(O)c2CO)cc1O
InChIKey: DHLQIQADZWXEQL-SOFGYWHQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 342.44, ALogP 3.31, HBA 5, HBD 3, PSA 76.82, QED 0.72
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1nnn(-c3cccc(Cl)c3F)c1C)c1cc-2ccn1.Cl
InChIKey: XZAURGAAHLXVTD-DHIMAAOOSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human activated factor XI using pyro-Glu-Pro-Arg-pNA as substrate by spectrophotometry
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 606.06, ALogP 5.84, HBA 8, HBD 3, PSA 140.13, QED 0.27
Compound (SMILES): CC(C(=O)Nc1ccc(Oc2cccc(Cl)c2)c(S(N)(=O)=O)c1)c1ccccc1
InChIKey: QEACKKQHBTVOBS-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor tranfected in HEK293 cells assessed as inhibition of Bz-ATP-induced calcium influx incubated for 30 mins and measured every 2 secs for 120 secs by Fluo8-AM staining based FLIPR assay
Measurement: IC50 = 1242 nM (pChEMBL 5.909999847412109)
Descriptors: MW 430.91, ALogP 4.52, HBA 4, HBD 2, PSA 98.49, QED 0.6
Compound (SMILES): O=C(c1cc2ccccc2s1)N1CCN(CCOc2cccnc2)CC1
InChIKey: APECYVWEUYUQKJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 367.47, ALogP 3.13, HBA 5, HBD 0, PSA 45.67, QED 0.7
Compound (SMILES): CC(C)=CCc1ccc(/C=C/C(=O)O)cc1NC(=O)CCc1ccccc1
InChIKey: SMYHHZFAWOLAAX-RVDMUPIBSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 (D3) using S-tetralol as substrate in presence of NADP+ by UV-spectrophotometric method
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 363.46, ALogP 4.86, HBA 2, HBD 2, PSA 66.4, QED 0.52
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C)[C@@H](C)O
InChIKey: OMHIEJGESHSTNA-CCJZDAQRSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as suppression of TFPI-mediated inhibition of extrinsic tenase complex by measuring factor 10a activation using S-2222 substrate in presence of FVIIa, lipidated TF, phospholipid vesicles by micro-plate reader based assay
Measurement: EC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 3026.75
Compound (SMILES): CNC(=O)Nc1cc(Oc2ccc(C)nc2)c(-c2ccc(OCCO)nc2)cn1
InChIKey: OLNUGXYTYZWEJW-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 5 mM glucose monitored over 5 mins in presence of NAD+ and glucose 6-phosphate 4% human serum albumin by glucose 6-phosphate dehydrogenase coupled assay
Measurement: EC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 395.42, ALogP 2.76, HBA 7, HBD 3, PSA 118.49, QED 0.56
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(CC(=O)Nc5ccc(OC(F)(F)F)cc5)cc4)c12)CCC3
InChIKey: OZSIQBAVIXBWDI-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 467.45, ALogP 4.57, HBA 6, HBD 2, PSA 95.06, QED 0.45
Compound (SMILES): COP(=O)(Nc1nn(-c2ccc(-c3cc4nc(C)ccn4n3)cc2)cc1C(=O)O)c1ccc(C)cc1C
InChIKey: CKJYNYKEADDAPQ-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Inhibition of HCV genotype 1b Con1 NS5B RNA dependent RNA polymerase
Measurement: IC50 = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 516.5, ALogP 4.78, HBA 8, HBD 2, PSA 123.64, QED 0.3
Compound (SMILES): Cc1nc(N)ccc1-c1n[nH]c2nc(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)n(C)c(=O)c12
InChIKey: WUROOTMWWUJUGM-YVEFUNNKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human 6His-tagged SHP2 (1 to 525 residues) expressed in Escherichia coli BL21 Star (DE3) using DiFMUP as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 424.51, ALogP 0.94, HBA 9, HBD 3, PSA 140.97, QED 0.55
Compound (SMILES): COc1cc(O)c2c(c1)-c1cccc(c1)[C@@H](O)[C@H](O)[C@@H](N)/C=C\C[C@H](C)OC2=O
InChIKey: OREQLGSRSGABHU-OPEBIDFYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using poly[Glu:Tyr] (4:1) substrate and [gamma-33P]-ATP by radiometric biochemical kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.44, ALogP 2.29, HBA 7, HBD 4, PSA 122.24, QED 0.43
Compound (SMILES): CC(=O)N[C@H]1[C@H](Oc2cccc([N+](=O)[O-])c2-c2cccc(NS(C)(=O)=O)c2)O[C@H](CO)[C@H](O)[C@@H]1O
InChIKey: AFICWQUPJBFPJR-QNDFHXLGSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Inhibition of Escherichia coli C-terminal 6x-His-tagged biotinylated FmlH lectin domain expressed in Escherichia coli periplasm assessed as reduction in binding to desialylated bovine submaxillary mucin after 1 hr by ELISA
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 511.51, ALogP -0.04, HBA 10, HBD 5, PSA 197.56, QED 0.24
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CO)NC(C)=O)[C@@H](C)O)C(N)=O
InChIKey: KTTMGYQGLVYDED-VKXWFDGDSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 2253.69
Compound (SMILES): Cc1nn([C@@H]2CCN([C@H](C)c3cc(Cl)cc(Cl)c3)C2)c2cc(F)c(C(=O)NS(=O)(=O)C3CC3)cc12
InChIKey: KQQXPTRMUYKUIC-RDTXWAMCSA-N
Target: Sodium channel protein type 7 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q01118
Assay: Binding affinity to human recombinant Nav1.7 by radioligand binding assay
Measurement: Kd = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 539.46, ALogP 5.02, HBA 6, HBD 1, PSA 84.3, QED 0.48
Compound (SMILES): Cc1noc(Cn2ccc3ncc(-c4ccc(F)c(C)c4)cc32)n1
InChIKey: YAUHNHHZTUQHGK-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]-1-(azetidin-1-yl)-2-(6-(4-fluoro-3-methylphenyl)-1H-pyrrolo[3,2-b]pyridin-1-yl)ethanone from rat adult cortex GluN2B receptor measured after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 322.34, ALogP 3.89, HBA 5, HBD 0, PSA 56.74, QED 0.57
Compound (SMILES): CS(=O)(=O)Nc1cc(Cc2ccc(Cl)cc2)c2ccccc2c1
InChIKey: ZDEUQFHYPHDVBF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 345.85, ALogP 4.46, HBA 2, HBD 1, PSA 46.17, QED 0.76
Compound (SMILES): C#CCN(C)Cc1ccc(C(F)(F)F)cc1
InChIKey: SGWFOJYKCMWCJA-UHFFFAOYSA-N
Target: Pyrroline-5-carboxylate reductase 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P32322
Assay: Inhibition of 6x-His-tagged and SUMO tagged human PYCR1 expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in NADH oxidation incubated for 1 hr
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 227.23, ALogP 2.77, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): Cn1c(Oc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc(=O)n(O)c1=O
InChIKey: UWXSDJALDISWHA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in nonspecific internal cleavage using HTS1 substrate
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 378.31, ALogP 3.26, HBA 6, HBD 1, PSA 73.46, QED 0.71
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC1=O
InChIKey: IQIRACPGRUDQGW-VXRVIOMVSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 682 nM (pChEMBL 6.170000076293945)
Descriptors: MW 2828.49
Compound (SMILES): COc1ccccc1CCn1cnc2sc3c(c2c1=O)CCN(C(=O)N1CCCCC1)C3
InChIKey: XWXIOAXTGNZPSR-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X3 receptor expressed in HEK293-Tet-on cells assessed as alpha,beta-methylene-ATP-stimulated Ca2+ influx by Fluo-4 assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 452.58, ALogP 3.67, HBA 6, HBD 0, PSA 67.67, QED 0.61
Compound (SMILES): C[C@@H](Nc1ncnc(N)c1C#N)C1=Nc2cccc(Cl)c2S(=O)(=O)N1c1ccccc1
InChIKey: QMJILXLIXCRYEW-GFCCVEGCSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of His-tagged recombinant human PI3K p110delta/p85alpha using lipid substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 453.92, ALogP 3.32, HBA 8, HBD 2, PSA 137.36, QED 0.62
Compound (SMILES): CCOc1cccc2cc(C(=O)NNC(=O)c3ccccc3O)c(=O)oc12
InChIKey: BMMOEGSVGVBVER-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 subtype C recombinant integrase strand transfer activity preincubated for 45 mins with double-stranded biotinylated donor DNA followed by addition of double stranded FITC-labelled target DNA and measured after 60 mins relative to control
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 368.35, ALogP 1.97, HBA 6, HBD 3, PSA 117.87, QED 0.48
Compound (SMILES): O=C(Cn1c(=O)c(Oc2ccc(Cl)cc2)nc2ccccc21)NS(=O)(=O)C(F)(F)F
InChIKey: MRZGJCCEMVKTIU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lens ALR2 using L-glyceraldehyde as substrate preincubated for 10 mins followed by substrate addition and measured for 4 mins by spectrophotometric method
Measurement: IC50 = 40620 nM (pChEMBL 4.389999866485596)
Descriptors: MW 461.81, ALogP 2.81, HBA 7, HBD 1, PSA 107.36, QED 0.63
Compound (SMILES): O=C(O)CC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)c1cc2cc(Cl)ccc2[nH]1)C(=O)Nc1ccccc1
InChIKey: REYHMYNPLCVYJN-KLJDGLGGSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal fluorescein-labeled human TCF4 (7 to 51 residues) binding to wild-type C-terminal His6-tagged beta-catenin (138 to 781 residues) expressed in Escherichia coli BL21 DE3 measured after 2.5 hrs by fluorescence polarization assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 730.1, ALogP 4.13, HBA 6, HBD 7, PSA 206.79, QED 0.09
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc(NCCCN3CCOCC3)c(Cl)c2=O)cc1
InChIKey: WZJZIBRDDMOSNS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of membrane bound human CA 12 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 427.91, ALogP 0.67, HBA 8, HBD 2, PSA 119.55, QED 0.62
Compound (SMILES): Cc1cc(=O)n2cc(-c3ccc(Cl)cc3)nc2n1Cc1ccccc1
InChIKey: ZVTAGZNKWZEYEJ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of ATX in mouse plasma after 2 hrs by LC-MS/MS analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 349.82, ALogP 4.17, HBA 4, HBD 0, PSA 39.3, QED 0.56
Compound (SMILES): CCCC[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N2
InChIKey: JFKPPJJHRAVQAD-RKCRLKBVSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of recombinant human chymase expressed in Pichia pastoris X-33 cells using NleTDY-pNA as substrate assessed as cleavage of pNA at pH 7.2 and 298 K by spectrophotometry analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 1519.77
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccccc1C(F)(F)F
InChIKey: PPPSSNCDQJCEMH-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 30 mins by spectrophotometric method
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 418.4, ALogP 5.31, HBA 4, HBD 1, PSA 72.2, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: WLABZURLLBOYLC-ZZEPUEFGSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 3797.28
Compound (SMILES): Cc1ccccc1CN1CCOCC1
InChIKey: PPMUIPNPFXLGLZ-UHFFFAOYSA-N
Target: Cytochrome P450 2A13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16696
Assay: Binding affinity to full length recombinant truncated non-catalytic N-terminal transmembrane helix containing C-terminal 4xHis tagged human CYP2A13dH expressed in Escherichia coli by HTS assay
Measurement: Kd = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 191.27, ALogP 1.83, HBA 2, HBD 0, PSA 12.47, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(-c3nc(NC(P(=O)(O)O)P(=O)(O)O)c4ccsc4n3)c2)cc1
InChIKey: HPDANLKDLANWSG-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human N-terminal His6-tagged GGPPS expressed in Escherichia coli BL21(DE3) using [14C]-IPP and FPP as substrates after 10 mins by scintillation counting
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 534.43, ALogP 3.97, HBA 7, HBD 6, PSA 181.97, QED 0.19
Compound (SMILES): C[C@H]1O[C@]2(OCc3ccc(Cc4ccc(-c5ccc(F)cc5)s4)cc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: GWLLEPSZLLMRJG-LTYVRRJOSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human full length SGLT2 expressed in NIH3T3 cells measured after 1 hr in presence of [14C]-methyl-alpha -D-glucopyranoside by scintillation counter method
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 442.51, ALogP 3.33, HBA 6, HBD 3, PSA 79.15, QED 0.58
Compound (SMILES): CC(=O)O.COC(=O)Cn1ccc2c(Oc3cc(CN)ncn3)cccc21
InChIKey: HAEUNAFKJFYAII-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 312.33, ALogP 1.86, HBA 7, HBD 1, PSA 92.26, QED 0.72
Compound (SMILES): O=C1CN(C(=O)CC2Cc3ccc(-c4cc(F)cc(OC(F)F)c4)cc3N2S(=O)(=O)c2cccc(C(F)(F)F)c2)C1
InChIKey: VMFDMEKMALGEBF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labeled biotinylated RORgammaT LBD (unknown origin) assessed as induction of biotinylated SRC-1 peptide recruitment incubated for 1 hr by dual FRET assay
Measurement: EC50 = 78.8 nM (pChEMBL 7.099999904632568)
Descriptors: MW 598.52, ALogP 5.03, HBA 5, HBD 0, PSA 83.99, QED 0.36
Compound (SMILES): Cc1nc([S+](C)[O-])nc(C)c1COc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1O
InChIKey: BSTFSKBRSKZMET-SOFYXZRVSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 512.41, ALogP 3.54, HBA 8, HBD 1, PSA 115.68, QED 0.37
Compound (SMILES): O=C(Nc1cc(Cl)c2occc2c1)C1CCN(c2ncccc2Cl)CC1
InChIKey: MLYMEPUIMOQVSY-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of strep-tagged and His-tagged full length MALT1 protease (1 to 824 residues) (unknown origin) expressed in baculovirus infected insect cells using AMC-coupled tetrapeptide LRSR as substrate incubated for 50 mins followed by substrate addition and measured after 4 hrs by fluorescence based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 390.27, ALogP 4.99, HBA 4, HBD 1, PSA 58.37, QED 0.68
Compound (SMILES): CCCc1ccc(OCC(=O)N(CC(=O)Nc2ccnnc2)C(C)C)cc1
InChIKey: HQCCUHUDMYRBGR-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human chymotrypsin-like activity of 20S constitutive proteasome using Suc-LLVY-AMC as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 370.45, ALogP 2.68, HBA 5, HBD 1, PSA 84.42, QED 0.73
Compound (SMILES): CSc1ncncc1C(=O)C(C)Oc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)c(F)c1O
InChIKey: VPPWCVSYJLCKHW-XGICHPGQSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 528.38, ALogP 4.12, HBA 9, HBD 1, PSA 109.69, QED 0.26
Compound (SMILES): Cc1nc(N)[nH]c1-c1cn(S(=O)(=O)c2cccc3ccccc23)c2ccccc12.Cl
InChIKey: NGGMVVFXCYBTPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells incubated for 1 hr by liquid scintillation counter method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 402.48, ALogP 4.31, HBA 5, HBD 2, PSA 93.77, QED 0.47
Compound (SMILES): O=C(CN1C(=O)S/C(=C\c2ccccc2)C1=O)Nc1ccc(Cl)cc1
InChIKey: ZMRVCKZRHNGXFE-GDNBJRDFSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of recombinant HCV genotype 1a NS5B polymerase coincubated with HCV international ribosome entry site template sequence containing nucleotide residues 21-371 of HCV 5'-untranslated Escherichia coli DNA polymerase I region incubated for 3 hrs by scintillation/luminescence counter method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 372.83, ALogP 4.02, HBA 4, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): Cl.Cl.O=c1c2cc(Cl)ccc2oc2ccc(CN3CCN(CCOCCO)CC3)cc12
InChIKey: RSWCRQQSEYRTAG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from recombinant human 5-HT2A receptor after 60 mins by radiometric scintillation analysis
Measurement: Ki = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 416.91, ALogP 2.73, HBA 6, HBD 1, PSA 66.15, QED 0.47
Compound (SMILES): C=CC(=O)Nc1cnn(Cc2ccccc2)c1
InChIKey: RUNDBSXOLQJZSB-UHFFFAOYSA-N
Target: Glutathione S-transferase omega-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78417
Assay: Inhibition of CMFDA binding to human N-terminal 6x-His-tagged GSTO1-1 preincubated for 30 mins followed by CMFDA addition and measured after 30 mins by in-gel fluorescence binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 227.27, ALogP 2.06, HBA 3, HBD 1, PSA 46.92, QED 0.81
Compound (SMILES): CNC(=O)c1c(O)c2ccncc2[nH]c1=O
InChIKey: JDFLZZCQYRAWON-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of full length human KDM5A using biotinylated H2NART(KMe3)QTARKSTGGKAPRKQLA-NTPEG-biotin as substrate after 30 to 40 mins using 1 uM of 2-OG as co-substrate by TR-FRET assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 219.2, ALogP -0.01, HBA 4, HBD 3, PSA 95.08, QED 0.63
Compound (SMILES): CCCc1c(C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)nnn1Cc1ccc(C(F)(F)F)cc1
InChIKey: LNKSBYPLHAFDHT-AWEZNQCLSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 expressed in CHO cells coexpressing G16-alpha assessed as intracellular calcium flux preincubated for 15 mins followed by addition of PGE2 by calcium flux assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.46, ALogP 4.49, HBA 5, HBD 2, PSA 97.11, QED 0.52
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N3C(=O)OC[C@H]3c3ccc(B(O)O)c(F)c3)c(C3CC3)cc12
InChIKey: PZMMURFIDMHRSQ-QHCPKHFHSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1a wild-type NS5B RNA dependent RNA polymerase transfected in human HuH7 Lunet replicon cells assessed as reduction in viral replication after 3 days by steady-glo luciferase reporter gene assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 532.31
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCNC23CC4CC(C)(CC(C)(C4)C2)C3)ccc1O
InChIKey: JYTDTCCRCOABLO-SOFGYWHQSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Antagonist activity at GluN1a/GluN2A (unknown origin) expressed in Xenopus laevis oocytes at -60 mV holding potential by voltage clamp method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.57, ALogP 4.26, HBA 4, HBD 3, PSA 70.59, QED 0.44
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: WXTCWCQTZBFIDX-BIRWCAQUSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 3724.37
Compound (SMILES): COc1ccc(OC)c(N2CCN(CC(O)COc3cccc4[nH]c5ccccc5c34)CC2)c1
InChIKey: MGFCICXZUMXPGD-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonistic activity at alpha1D adrenoceptor in Sprague-Dawley rat thoracic aorta assessed as inhibition of noradrenaline-induced contractions after 0.5 hrs in presence of alpha2/beta adrenoceptor blocker yohimbine, propranolol by Schild plot analysis
Measurement: Kd = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 461.56, ALogP 3.9, HBA 6, HBD 2, PSA 70.19, QED 0.41
Compound (SMILES): O=C(Nc1nc2cc(O)c(O)cc2s1)[C@@H]1CCCN1C(=O)c1ccccc1
InChIKey: QEAKVHGEUYKCTO-ZDUSSCGKSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of N-terminal hexa-histidine tagged Zika virus NS2B/NS3 protease expressed in Escherichia coli BL21-Gold (DE3) using fluorogenic AMC-substituted peptide boc-GRR-7-amino-4-methylcoumarin measured every 30 secs for 10 mins by fluorometric assay
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 383.43, ALogP 2.95, HBA 6, HBD 3, PSA 102.76, QED 0.6
Compound (SMILES): O=C1NC(=O)C(c2cn(CCCn3ccnc3)c3ccccc23)=C1c1cccc2ccccc12
InChIKey: VYKBIVPSHFCDCK-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human N-terminal GST-fused IDH1 R132H mutant expressed in Escherichia coli using alpha-ketoglutarate as substrate preincubated for 15 mins followed by substrate addition
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 446.51, ALogP 4.65, HBA 5, HBD 1, PSA 68.92, QED 0.39
Compound (SMILES): Nc1ncnc2c1c(Sc1ccc([N+](=O)[O-])cn1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]1F
InChIKey: AJRJPPKWTNOSMI-YRWRXJCHSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 502.47, ALogP -0.32, HBA 14, HBD 3, PSA 224.5, QED 0.28
Compound (SMILES): CCCCCCCCn1c(C)c(F)c(=O)n(CCCCCCCC)c1=O
InChIKey: JVFBLPAHGVQLEF-UHFFFAOYSA-N
Target: Sulfide:quinone oxidoreductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6N5
Assay: Inhibition of SQOR (unknown origin) using sodium sulfide, sodium sulfite and coenzyme Q1 by UV absorbance method
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 368.54, ALogP 5.18, HBA 4, HBD 0, PSA 44, QED 0.42
Compound (SMILES): O=C(O)c1c(O)cccc1COCCc1ccccc1
InChIKey: UMSSXPZCCQXFLR-UHFFFAOYSA-N
Target: Transcription factor SOX-18 (SINGLE PROTEIN), Mus musculus
UniProt: P43680
Assay: Inhibition of mouse SOX18 expressed in African green monkey COS7 cells assessed as reduction in SOX18 transcriptional activity by luciferase reporter gene assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 272.3, ALogP 2.85, HBA 3, HBD 2, PSA 66.76, QED 0.79
Compound (SMILES): CC(C)c1ccc(Cn2nccc2-c2ccc3nnn(-c4ccc5cn[nH]c5c4)c3c2)cc1
InChIKey: QZIMBHBKXOAONQ-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by colorimetric assay
Measurement: IC50 = 594 nM (pChEMBL 6.230000019073486)
Descriptors: MW 433.52, ALogP 5.33, HBA 6, HBD 1, PSA 77.21, QED 0.4
Compound (SMILES): O=C1C(Cl)=C(N2CCCC2)C(=O)c2c(O)ccc(O)c21
InChIKey: YUCXRRLPJSCETH-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Inverse agonist activity at GPR55 in human MDA-MB-231 cells assessed as reduction in cell viability incubated for 24 hrs by MTT assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 293.71, ALogP 2.02, HBA 5, HBD 2, PSA 77.84, QED 0.77
Compound (SMILES): C[C@@]1(c2nc(NC(=O)c3ccc(C#N)cn3)ccc2F)CS2(=O)=NCCCCN2C(N)=N1
InChIKey: DYQFDFNWDFGGCC-QIFAOCFZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells harboring APP assessed as reduction in amyloidbeta 40 level incubated for 18 to 20 hrs by AlphaLISA Assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 456.51, ALogP 1.76, HBA 8, HBD 2, PSA 149.72, QED 0.72
Compound (SMILES): C=CCN1CC#CCN(NC(C)=O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C(N)=O)CCCC1
InChIKey: MFBFNFMIVBOIKQ-DMAYCXJESA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of [125]-Tyr-Bpa-Ala-Hexarelin from CD36 in Sprague-Dawley rat heart membranes incubated for 60 mins
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 926.09, ALogP 2.23, HBA 8, HBD 9, PSA 255.75, QED 0.07
Compound (SMILES): CN(C)CCCn1ncc2c(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)ncnc21
InChIKey: PYDAPFIEFHGGBX-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human N-terminal GST-tagged FLT3 (564 to end residues) expressed by baculovirus in Sf21 insect cells measured after 10 mins in presence of [gamma-33P]ATP by scintillation counter method
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 478.56, ALogP 4.5, HBA 9, HBD 2, PSA 123.23, QED 0.38
Compound (SMILES): C#CCSc1nc(Sc2nc(C)cs2)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)n1
InChIKey: VNEWXPWHIORCIM-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity to N-terminal His6-tagged recombinant human DCN1 expressed in Escherichia coli BL21-AI assessed as reduction in DCN1-FAM-labelled N-terminal acetylated UBE2M (1 to 12 residues) protein-protein interaction after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.6, ALogP 4.68, HBA 10, HBD 0, PSA 90.15, QED 0.2
Compound (SMILES): Cc1c(O)cc2c(c1O)C(=O)[C@H](O)[C@@H](c1ccc(O)c(O)c1)O2
InChIKey: KPCWWZLBHGSXPW-JKSUJKDBSA-N
Target: Synaptojanin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15056
Assay: Inhibition of C-Myc/DDK-tagged human recombinant SYNJ2 expressed in HEK293T cells assessed as reduction in 5'-phosphatase activity incubated for 8 mins using fluorescently-labeled PI(3,4)P2 probe and Tapp1 PH-domain as detector protein by fluorescence polarization competitive assay
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 318.28, ALogP 1.49, HBA 7, HBD 5, PSA 127.45, QED 0.5
Compound (SMILES): CC(=O)Nc1ccc2cc(S(=O)(=O)N3CCC[C@@H]3C(=O)Nc3nc4cc(O)c(O)cc4s3)ccc2c1
InChIKey: DMRWKHUJNJWTGH-LJQANCHMSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of N-terminal hexa-histidine tagged Zika virus NS2B/NS3 protease expressed in Escherichia coli BL21-Gold (DE3) using fluorogenic AMC-substituted peptide boc-GRR-7-amino-4-methylcoumarin measured every 30 secs for 10 mins by fluorometric assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 526.6, ALogP 3.61, HBA 8, HBD 4, PSA 148.93, QED 0.29
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)N1CCc2sccc2C1c1cccnc1
InChIKey: FUGVQSXDTPLNSI-UHFFFAOYSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P22888
Assay: Antagonist activity at human luteinizing hormone receptor assessed as reduction in agonist-induced cAMP production preincubated for 20 mins followed by agonist solution addition after 60 mins by cell based TR-FRET assay
Measurement: IC50 = 7470 nM (pChEMBL 5.130000114440918)
Descriptors: MW 404.32, ALogP 5.63, HBA 3, HBD 1, PSA 45.23, QED 0.6
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1)c1cccc(-n2cccn2)c1
InChIKey: DCWFWGVVBKRGHL-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 342.38, ALogP 1.5, HBA 5, HBD 2, PSA 93.09, QED 0.69
Compound (SMILES): COc1cc(/C=C2\Sc3cnccc3C2=O)c(Br)cc1O
InChIKey: OWZFOFPNTQMNNS-ACAGNQJTSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 364.22, ALogP 3.89, HBA 5, HBD 1, PSA 59.42, QED 0.82
Compound (SMILES): O=C(O)C[C@@H](Nc1ccc(OCCc2ccc3c(n2)NCCC3)nn1)c1cccc(Cl)c1
InChIKey: YSHCUQUSNSOANU-LJQANCHMSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human integrin alphaV (31 to 992 residues) beta6 (22 to 707 residues) expressed in CHO cells preincubated for 15 mins followed by Cy3B-RGD probe addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 453.93, ALogP 4.13, HBA 7, HBD 3, PSA 109.26, QED 0.44
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](N)CCCCN)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)O
InChIKey: ZOWIZNHHDUIWPF-MQTUAIEOSA-N
Target: Leukocyte surface antigen CD47 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08722
Assay: Binding affinity to CD47 in biotinylated human MEC1 cell membranes by biolayer interferometry
Measurement: Kd = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 1398.79
Compound (SMILES): COc1ccccc1OCCNCC1(c2ccccc2)COCCO1
InChIKey: JXXIGHWKBHOCHF-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]Prazosin from human recombinant alpha 1A adrenergic receptor expressed in CHO cells incubated for 30 mins by radioligand competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 343.42, ALogP 2.61, HBA 5, HBD 1, PSA 48.95, QED 0.75
Compound (SMILES): COC(=O)CCCCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIKey: WUWXJLRLBFAYFQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1R in HEK293 cell membranes after 60 mins liquid scintillation analysis
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 508.83, ALogP 6.27, HBA 5, HBD 1, PSA 73.22, QED 0.27
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C
InChIKey: RCOVRMQDPPIRBL-UPFBAATHSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 1124.91 nM (pChEMBL 5.949999809265137)
Descriptors: MW 2374.73
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC2=NC(=O)/C(=C\c3ccc(F)cc3)S2)cc1
InChIKey: WXSHWRASYLRDIY-NTEUORMPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2
Measurement: Ki = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 393.42, ALogP 2.49, HBA 6, HBD 2, PSA 110.85, QED 0.77
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N[C@@H](Cc1ccccc1)C(=O)NS(=O)(=O)c1ccc(Br)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: LJQONGPIOUJZHI-PMERELPUSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of 5-FAM-tagged Bid-BH3 peptide binding to Bcl2 (unknown origin) by fluorescence polarization assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 723.05, ALogP 5.84, HBA 7, HBD 2, PSA 123.57, QED 0.19
Compound (SMILES): N#Cc1ccc(CNc2c(-c3ccc4nccn4c3)nc3ccc(Br)cn23)cc1
InChIKey: XIWJWQGAEQETMU-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPN9
Assay: Inhibition of recombinant TRIM33 PHD bromodomain (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 48130 nM (pChEMBL 4.320000171661377)
Descriptors: MW 443.31, ALogP 4.9, HBA 6, HBD 1, PSA 70.42, QED 0.43
Compound (SMILES): C[C@H](F)[C@H]1COC(=O)N1c1ccnc(NC2(c3cn(-c4ccc(Cl)cc4)cn3)CC2)n1
InChIKey: NIDYSIZVBGHFRF-XJKSGUPXSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 (unknown origin) R132H mutant using alpha-KG as substrate after 60 mins in presence of NADPH by resazurin dye-based fluorescence assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 442.88, ALogP 4.1, HBA 7, HBD 1, PSA 85.17, QED 0.62
Compound (SMILES): O=C(Nc1c(Cl)cccc1Cl)c1ccccc1Br
InChIKey: ANPIQKCKVWGLBA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Uncompetitive inhibition of electric eel BChE using varying levels of butyrylcholine chloride as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 345.02, ALogP 5.01, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): CNCC(O)CN1CCc2cc(OCc3ccccc3)ccc2C1
InChIKey: FTYBTIALSBYYEN-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of PRMT4 (unknown origin) using histone H3 (21 to 44 residues) as substrate measured after 60 mins in presence of SAM by AlphaLisa assay
Measurement: IC50 = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 326.44, ALogP 2.2, HBA 4, HBD 2, PSA 44.73, QED 0.82
Compound (SMILES): O=C(CS)N[C@H](Cc1coc2ccccc12)B(O)O
InChIKey: GJIFDHQPJZOHPL-LLVKDONJSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Bacteria
UniProt: P62593
Assay: Inhibition of bacterial N-terminal His-tagged TEV protease site linked TEM-1 (24 to 286 amino acids) expressed in Escherichia coli Transetta (DE3) preincubated for 10 mins followed by FC5 fluorescent substrate addition by fluorescence assay
Measurement: Ki = 6840 nM (pChEMBL 5.170000076293945)
Descriptors: MW 279.13
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2Cl)ccc1OCc1ccccc1
InChIKey: IWXLPHQAQADBDR-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor tranfected in HEK293 cells assessed as inhibition of Bz-ATP-induced calcium influx incubated for 30 mins and measured every 2 secs for 120 secs by Fluo8-AM staining based FLIPR assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 430.91, ALogP 3.75, HBA 4, HBD 2, PSA 98.49, QED 0.6
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(Cl)cn3)cc(F)c2F)N=C(N)S[C@@]2(C#N)C[C@H]21
InChIKey: CFDRQUYOOKQSFL-GDIGMMSISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using FRET peptide substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 433.87, ALogP 3.82, HBA 6, HBD 2, PSA 104.16, QED 0.77
Compound (SMILES): COc1cc(N2CCCC2=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2NC(C)=O)n1
InChIKey: BAKDYDIANXRUHQ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK (1058 to 1620 residues) cytoplasmic domain expressed in baculovirus expression system using srctide as substrate incubated for 1 hr by mobility shift assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 466.93, ALogP 4.71, HBA 7, HBD 3, PSA 108.48, QED 0.46
Compound (SMILES): CC(C)Sc1nn([C@H]2C[C@H](O)[C@H](COS(N)(=O)=O)O2)c2ncnc(N)c12
InChIKey: QYDKZZZPZVYXKY-XHNCKOQMSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 404.47, ALogP -0.22, HBA 11, HBD 3, PSA 168.47, QED 0.55
Compound (SMILES): CC(C)(C)[Si](C)(C)O[C@H]1[C@H]2OP(=O)(S)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](F)[C@@H]3OP(=O)(O)OC[C@H]1O[C@H]2n1cnc2c(=O)[nH]c(N)nc21
InChIKey: URKWLGHFPAVSNU-ZBTBYCKDSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to wild type EZ-Link Sulfo-NHS-LC-Biotin labeled human STING (139 to 379 residues) by FRET assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 806.74