lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNS(=O)(=O)c1cccc(-c2ccnc(NC(=O)C3CCOC3)c2)c1
InChIKey: BAQUPCVRAPXQKR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O60331
Assay: Inhibition of PIP5Kgamma (unknown origin)
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 361.42, ALogP 1.63, HBA 5, HBD 2, PSA 97.39, QED 0.84
Compound (SMILES): O=P([O-])(OC1=Cc2ccccc2Sc2cc(F)ccc21)OC1=Cc2ccccc2Sc2cc(F)ccc21.[Na+]
InChIKey: BNTORYOJCCLETF-UHFFFAOYSA-M
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as reduction in 6-OAU induced intracellular calcium response preincubated for 10 mins followed by agonist addition and measured after 1 min by calcium mobilization assay
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 550.54, ALogP 8.72, HBA 5, HBD 1, PSA 55.76, QED 0.26
Compound (SMILES): CCN1CCN(c2ccc(Nc3ncc(C)c(Nc4ccc5cn[nH]c5c4)n3)c(OC)c2)CC1
InChIKey: VKTZTNPHNQXFTQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 49.9 nM (pChEMBL 7.300000190734863)
Descriptors: MW 458.57, ALogP 4.3, HBA 8, HBD 3, PSA 94.23, QED 0.38
Compound (SMILES): COCCN(C)CCn1cc(-n2nc(C(C)(C)C)cc2NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(N5CCCC[C@@H]5C)n4c3)c3ccccc32)cn1
InChIKey: AQZAZQHKUDNNHA-ZIINUWHCSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant full length GST-tagged p38alpha expressed in Escherichia coli preincubated for 2 hrs followed by ATP addition and measured after 1 hr by Alpha screen assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 723.93, ALogP 6.14, HBA 12, HBD 2, PSA 131.9, QED 0.16
Compound (SMILES): Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C)CS(=O)(=O)[C@@](C)(CF)C(=N)N2)n1
InChIKey: JAVXNEFHLKIHME-PMACEKPBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 462.48, ALogP 1.99, HBA 7, HBD 3, PSA 148.69, QED 0.63
Compound (SMILES): CC(C)Cc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CN)cc1
InChIKey: QXFCGUSOZWDSLY-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human HEK-SEAP reporter cell assessed as NF-kappaB activation
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 359.48, ALogP 3.87, HBA 5, HBD 2, PSA 82.75, QED 0.57
Compound (SMILES): O=c1cc(CCc2ccccc2)oc2c1[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2Oc1cc2oc(CCc3ccccc3)cc(=O)c2cc1O
InChIKey: UEYKBTIJEWTPHQ-HCACAHHJSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5A1 using FAM-cGMP as substrate incubated for 60 mins by fluorescence polarization method
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 582.61, ALogP 3.91, HBA 9, HBD 4, PSA 150.57, QED 0.21
Compound (SMILES): COc1ccccc1NCCNc1nc(N)nc(NCCc2c[nH]c3ccccc23)n1
InChIKey: CSDBSZTUUSMSCP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells incubated for 1 hr by microbeta plate reader analysis
Measurement: Ki = 37040 nM (pChEMBL 4.429999828338623)
Descriptors: MW 418.51, ALogP 3.12, HBA 8, HBD 5, PSA 125.8, QED 0.25
Compound (SMILES): CNC(=O)[C@]1(C)CC[C@@H](Nc2ncc3c(Br)nn(-c4ccc(-c5nnc(C)s5)cc4)c3n2)C1
InChIKey: ASGMFNBUXDJWJJ-JLCFBVMHSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 527.45, ALogP 4.12, HBA 9, HBD 2, PSA 110.51, QED 0.4
Compound (SMILES): O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N(Cc1ccccc1)Cc1cn(Cc2ccncc2)nn1
InChIKey: BGLPPRDDOZREKL-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of recombinant full length LIMK1 (330 to 637 residues) (unknown origin) expressed in HEK293T cells incubated for 2 hrs in presence of tracer K10 by NanoBRET assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 538.63, ALogP 4.36, HBA 7, HBD 1, PSA 110.08, QED 0.28
Compound (SMILES): CCCCCc1ccc(CC(=O)Nc2cccc(O)c2)cc1
InChIKey: RQGWYZQAISWSSF-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS/nigericin-stimulated PMA-differentiated human THP-1 macrophages assessed as reduction in pyroptosis pretreated with LPS followed by compound treatment for 30 mins then stimulation with nigericin and measured after 3 hrs by MTT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 297.4, ALogP 4.31, HBA 2, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): CCc1cc(=O)n2nc(NCCNc3ccc(C)cn3)sc2n1
InChIKey: APFUTAKPZYOMDM-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Activation of human ACKR3 overexpressed in CHO-K1 cells assessed as induction of beta-arrestin recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 74700 nM (pChEMBL 4.130000114440918)
Descriptors: MW 330.42, ALogP 1.94, HBA 8, HBD 2, PSA 84.21, QED 0.67
Compound (SMILES): NNC(=O)c1nc(-c2ccc(C(F)(F)F)nc2)cc(-c2ccco2)n1
InChIKey: BVCZEBFHZLYNHI-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Mus musculus
UniProt: E9Q6R7
Assay: Modulation of mouse Utrophin in mouse myoblast expressing LUmdx assessed as upregulation of utrophin mRNA expression incubated for 24 hrs by cell-based luciferase reporter assay
Measurement: EC50 = 7440 nM (pChEMBL 5.130000114440918)
Descriptors: MW 349.27, ALogP 2.42, HBA 6, HBD 2, PSA 106.93, QED 0.43
Compound (SMILES): Cc1ccc2c(c1)nc(NCc1ccco1)n2Cc1ccccc1
InChIKey: BBRUEXLILLNUFR-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of human TRPC5 channel expressed in HEK293 cells assessed as inhibition of EA-evoked Calcium influx by measuring reduction in intracellular Ca2+ level and measured upto 360 sec by Fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 317.39, ALogP 4.6, HBA 4, HBD 1, PSA 42.99, QED 0.58
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(c2cnccn2)CC1
InChIKey: BNGHGURIVRPDJB-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 (unknown origin) Glu397, Phe26, Leu353, Gly355 residues
Measurement: EC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 474.55, ALogP 2.79, HBA 7, HBD 1, PSA 108.39, QED 0.47
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H]2CSCC(=O)CSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: HICQRDPLMADMBD-RJVDFBNNSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in HEK2936E cell membrane measured after 16 to 23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 2.089 nM (pChEMBL 8.680000305175781)
Descriptors: MW 2111.46
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2ccc(-c3ccoc3)cc12
InChIKey: NOGDDGFCZRMKNT-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human recombinant full length ATR using GST-cMyc-p53 as substrate incubated for 40 mins in presence of ATP by HTRF assay
Measurement: IC50 = 2366 nM (pChEMBL 5.630000114440918)
Descriptors: MW 410.48, ALogP 5.26, HBA 5, HBD 1, PSA 67.18, QED 0.44
Compound (SMILES): Cc1cc2ccc(Cn3nncc3C(=O)N(C)c3ccccc3)cc2nc1N
InChIKey: MWNZUVOUWQGFJW-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity in human MTAP -/- Calu-6 cells assessed as reduction in SmB SDMA levels measured after 2 days by HTRF based assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 372.43, ALogP 3.04, HBA 6, HBD 1, PSA 89.93, QED 0.59
Compound (SMILES): CNS(=O)(=O)c1ccc(Nc2ncc3c(n2)N([C@@H]2CCC[C@@]2(C)O)C(=O)C32CC2)cc1
InChIKey: XJYUSNWXKXUGGH-OXQOHEQNSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant human N-terminal GST-tagged full-length CDK2/Flag-tagged cyclinE1 expressed in baculovirus expression system using eIF4E-binding protein-1 peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 443.53, ALogP 1.81, HBA 7, HBD 3, PSA 124.52, QED 0.64
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)c2ccc3ccccc3c2)[C@@H](O)[C@H]1O
InChIKey: LQKQDYIGEWTUDG-WVSUBDOOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of MTase activity of SARS-CoV-2 NSP14 expressed in Escherichia coli BL21(DE3) using GpppA and SAM as substrate preincubated for 15 mins followed by SAM addition incubated for 15 mins by LC-MS/MS analysis
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 456.48, ALogP 0.16, HBA 10, HBD 4, PSA 165.48, QED 0.33
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc23)cc1
InChIKey: NCXWOVZQHWJJJB-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of recombinant human soluble NPP3 expressed in Sf9 insect cells using ATP as substrate measured after 4 hrs by capillary electrophoresis
Measurement: Ki = 5090 nM (pChEMBL 5.289999961853027)
Descriptors: MW 390.47, ALogP 4, HBA 5, HBD 2, PSA 97.97, QED 0.55
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CN2CCC/C(=C\c3ccccc3)C2=O)cc1
InChIKey: SDJHTGQDBHOUKD-OQKWZONESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC fluorogenic peptide as substrate preincubated for 10 mins followed by substrate addition for 1 hr in presence of ATP by fluoroscence based assay
Measurement: IC50 = 195.3 nM (pChEMBL 6.710000038146973)
Descriptors: MW 411.51, ALogP 4.73, HBA 3, HBD 2, PSA 75.43, QED 0.47
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1cnc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)s1
InChIKey: KLNQHOMCWQMHMR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human full-length His-tagged ABL1 cytoplasmic domain expressed in baculovirus expression system using Tyr 02 as substrate measured after 1 hr by Z'-lyte assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 484.03, ALogP 4.36, HBA 6, HBD 2, PSA 77.57, QED 0.54
Compound (SMILES): COc1ccc(CCNC2=NS(=O)(=O)c3cc(F)ccc3N2)cc1
InChIKey: YFXKVCZCGGAZSY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 assessed as inhibition constant incubated for 1 hr prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 349.39, ALogP 2.14, HBA 5, HBD 2, PSA 79.79, QED 0.88
Compound (SMILES): Clc1cc(Cl)cc(Cc2nnc(Cc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)c1
InChIKey: LRCHHOBUKCWDEV-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr-SRIF 14 from human SST2A receptor expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki = 5111 nM (pChEMBL 5.289999961853027)
Descriptors: MW 465.39, ALogP 5.6, HBA 4, HBD 2, PSA 75.18, QED 0.31
Compound (SMILES): O=C(NC1CC1)N[C@@H]1CCN(C(=O)c2cc(-c3ccccc3)[nH]n2)C1
InChIKey: ZAJSHQXWRKXDBE-CQSZACIVSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin) incubated for 30 mins by HRTF assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 339.4, ALogP 1.75, HBA 3, HBD 3, PSA 90.12, QED 0.79
Compound (SMILES): CC(C)C[C@H](NC(=O)OC1CCC2(C1)CN(C(=O)OC(C)(C)C)C2)C(=O)N[C@@H](C[C@H]1CCNC1=O)C(=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: CKISQXRPSDIWRV-WYWGURMMSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged SARS-CoV2 Wuhan-Hu-1 3C-like protease infected in expressed in Escherichia coli BL21 (DE3) cells using FAM-SAVLQ/SG-QXL520 as substrate by FRET enzyme assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 632.73, ALogP 0.7, HBA 10, HBD 5, PSA 217.74, QED 0.2
Compound (SMILES): CC1(NCc2cn(CCOCCOCCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nn2)CCN(c2cnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1
InChIKey: PVZCLGQITBYVPH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of wildtype SHP2 (unknown origin)
Measurement: IC50 = 714 nM (pChEMBL 6.150000095367432)
Descriptors: MW 908.84, ALogP 3.35, HBA 17, HBD 4, PSA 230.28, QED 0.07
Compound (SMILES): O=C1NCCCCCn2cc(cn2)-c2cnc3ccc(cc3c2)CCn2nc(ccc2=O)-c2ccc1c(C(F)(F)F)c2
InChIKey: OSAATDNGUQMRLJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal His/SUMO tagged wild type human c-Met (1038 to 1346 residues) transfected in Escherichia coli using Tyr06 peptide as substrate incubated for 1 hr in presence of ATP by FRET-based Z'-Lyte assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 572.59, ALogP 5.5, HBA 7, HBD 1, PSA 94.7, QED 0.26
Compound (SMILES): CCn1cc(NC(=O)NCc2ccccc2)c2cc(-c3nc(CN4CCOCC4)cs3)ccc21
InChIKey: INGUMQMXZXXRGY-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition measured every 1 min for 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 475.62, ALogP 4.94, HBA 6, HBD 2, PSA 71.42, QED 0.4
Compound (SMILES): CSc1ccc(-c2c(-c3nc4cc(N5CCN(C)CC5)ccc4[nH]3)[nH]c(C)c2C(C)=O)cc1
InChIKey: JFOCZCKPWBKJIS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant his tagged BRD4 BD1 (unknown origin) by Alpha screen assay
Measurement: IC50 = 41.1 nM (pChEMBL 7.389999866485596)
Descriptors: MW 459.62, ALogP 5.21, HBA 5, HBD 2, PSA 68.02, QED 0.32
Compound (SMILES): C[C@@H]1CCCN1Cc1ccc(-c2cnc(N)c3c2CCN(C2CCC(C)(O)CC2)C3=O)cc1
InChIKey: JUACWTBEXKUOOV-FGEFDJCDSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of ALK1 (unknown origin)
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 448.61, ALogP 4.01, HBA 5, HBD 2, PSA 82.69, QED 0.74
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H]1Cn2cc(nn2)C[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC1=O)C(C)C
InChIKey: YFFQZAPVHTZJMA-SKPPGDDKSA-N
Target: Carbon storage regulator (SINGLE PROTEIN), Escherichia coli
UniProt: P69913
Assay: Inhibition of 5'-AGACAAGGAUGU[flc] mRNA binding to biotinylated His6-tagged Escherichia coli CsrA measured by fluorescence polarization assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 880.96, ALogP -2.98, HBA 13, HBD 11, PSA 350.82, QED 0.07
Compound (SMILES): [2H]C([2H])([2H])NS(=O)(=O)c1ccc(Nc2ncc3c(n2)N([C@@H]2CCC[C@@]2(C)O)C(=O)C32CC2)cc1
InChIKey: XJYUSNWXKXUGGH-VTIXCXEBSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 in human COV318 cells incubated for overnight in presence of human whole blood by HTRF assay
Measurement: IC50 = 746 nM (pChEMBL 6.130000114440918)
Descriptors: MW 443.53, ALogP 1.81, HBA 7, HBD 3, PSA 124.52, QED 0.64
Compound (SMILES): O=C(CNC1CC1c1cc(F)cc(F)c1OCc1cccnc1F)N1CCC(N2CC3CCC(C2)O3)CC1
InChIKey: LXXXPWFEBKLPLI-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1 assessed as demethylase activity of LSD1 using Histone H3(1-20)K4me2 peptide as substrate incubated for 10 mins followed by substrate addition by peroxidase-coupled reaction assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 530.59, ALogP 3.38, HBA 6, HBD 1, PSA 66.93, QED 0.53
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(C)c(Nc2ccc3cn[nH]c3c2)n1
InChIKey: JOCJOJHKDUXVEF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 49.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 527.68, ALogP 4.37, HBA 9, HBD 3, PSA 97.47, QED 0.32
Compound (SMILES): O=c1nc2n(c3c1CN(Cc1ccccc1)CC3)CCN2Cc1ccc(C(F)(F)F)cc1
InChIKey: RWYSXSKJUDERQH-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human CLpP (57 to 277 amino acids) expressed in Escherichia coli using fluorogenic peptide AC-WLA-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 440.47, ALogP 3.84, HBA 5, HBD 0, PSA 41.37, QED 0.62
Compound (SMILES): N#Cc1ccc(Nc2cnccc2SCc2ccc(-c3ccccc3C(=O)[O-])cc2)c2ccccc12.[Na+]
InChIKey: IAWOYOIUNDPMCR-UHFFFAOYSA-M
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin)-mediated 14C-uric acid uptake expressed in HEK293 cells using 14C-uric acid as substrate preincubated for 30 mins followed by substrate addition and measured after 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 4680 nM (pChEMBL 5.329999923706055)
Descriptors: MW 487.58, ALogP 7.51, HBA 5, HBD 2, PSA 86.01, QED 0.23
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)NC(C)C)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: CHWOBJLYGHLCFO-WVRTZRCQSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 assessed as reduction in inorganic phosphate release upon substrate hydrolysis using AMP/ATP as substrate incubated for 1 hr followed by substrate addition and measured after 2 hrs by malachite green reagent based colorimetric assay
Measurement: IC50 = 5690 nM (pChEMBL 5.25)
Descriptors: MW 541.82, ALogP 8.23, HBA 3, HBD 2, PSA 75.63, QED 0.35
Compound (SMILES): O=C(Cc1ncccn1)N[C@@H](Cc1coc2ccccc12)B(O)O
InChIKey: CVSVLKJLLAPSRC-AWEZNQCLSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5i subunit using Suc-LLVY-AMC as substrate preincubated for 2 hrs followed by substrate addition and measured after 1 hr by fluorescence intensity assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 325.13
Compound (SMILES): Cc1cc(C(F)(F)F)cc(N2C(=O)C[C@@H](O)[C@H]2C(=O)N(C)c2ccc(F)c(Cl)c2)n1
InChIKey: IPOQPOQPDJNYRT-PBHICJAKSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of recombinant human full length DNA polymerase theta using DNA substrate measured after 1 hrs in presence of dNTPs by plate reader assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 445.8, ALogP 3.33, HBA 4, HBD 1, PSA 73.74, QED 0.74
Compound (SMILES): N#Cc1ncc(Cl)c(-n2ccc3ncccc32)n1
InChIKey: ZUJLFEDYDAWUGY-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibition of full-length N-terminal His-TEV-tagged inactive form of MSK1 (2 to 802 residues) (unknown origin) expressed in HEK293 cells using FAM-PSKPAATRKRRWSAPESR-NH2 as substrate preincubated for 1 hr followed by activation with ERK2 and substrate addition measured after 2 hrs by microfluidic chip based electrophoresis
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 255.67, ALogP 2.34, HBA 5, HBD 0, PSA 67.39, QED 0.67
Compound (SMILES): CCC(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3cc(-c4cc(C)c(OCCO)c(C)c4)oc23)c1
InChIKey: RLHKXPHHNVAQOP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of C-terminal His6-tagged BRD4 BD1 (unknown origin) using H-YSGRGK(Ac)GGK(Ac)GLGK(Ac)-GGAK(Ac)RHRK-Biotin-OH as substrate incubated for 1 hrs by HTRF assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 588.61, ALogP 6.87, HBA 7, HBD 2, PSA 102.93, QED 0.19
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Nc1cccc(O)c1
InChIKey: GIDHDMIADUBTJX-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS/nigericin-stimulated PMA-differentiated human THP-1 macrophages assessed as reduction in pyroptosis pretreated with LPS followed by compound treatment for 30 mins then stimulation with nigericin and measured after 3 hrs by MTT assay
Measurement: IC50 = 3986 nM (pChEMBL 5.400000095367432)
Descriptors: MW 261.71, ALogP 3.23, HBA 2, HBD 2, PSA 49.33, QED 0.89
Compound (SMILES): Cn1cc(-c2cc(Oc3ccc(NC(=O)NC(=O)Cc4ccc(F)cc4)cc3F)ccn2)cn1
InChIKey: XOCLVVBZUKTGHF-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of N-terminal His6-tagged recombinant human CSF1R (542 to 919 residues) measured by spectrophotometric analysis
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 463.44, ALogP 4.44, HBA 6, HBD 2, PSA 98.14, QED 0.44
Compound (SMILES): Nc1nc(-c2ccco2)c2cnn(CCOc3ccc(C(=O)NO)cc3)c2n1
InChIKey: DYWCVSFKVGGQAG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH5826 from human A2AAR incubated for 60 mins by scintillation counter analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 380.36, ALogP 1.87, HBA 9, HBD 3, PSA 141.32, QED 0.34
Compound (SMILES): CC(=O)n1ncc2c1C(C)(C)C1=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC(=O)Nc5ncc(C)s5)[C@@]4(C)CC[C@@H]3[C@@]1(C)C2
InChIKey: JAXPSPJCIKSORN-QITBFIJOSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Cricetulus griseus
UniProt: P00347
Assay: Induction of degradation of hamster HMGCR (TM1-8)-GFP (1 to 346 residues) transfected in CHO-7 cells incubated for 16 hrs in sterol-depleted medium by fluorescence based microplate reader assay
Measurement: EC50 = 12580 nM (pChEMBL 4.900000095367432)
Descriptors: MW 562.82, ALogP 7.59, HBA 6, HBD 1, PSA 76.88, QED 0.38
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CN)C(=O)N[C@@H](CC1CCCC1)C(=O)N[C@H](c1nc2cccc(-c3ccccc3)c2[nH]1)C(C)C)C(C)C
InChIKey: QHDASYFQKOJCMT-BGBFCPIGSA-N
Target: Protein AF-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P42568
Assay: Binding affinity to MBP-tagged human recombinant AF9 (487 to 568 residues) incubated for 40 mins by measuring fluorescence polarization by microplate reader method
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 842.1, ALogP 4.23, HBA 8, HBD 7, PSA 220.51, QED 0.09
Compound (SMILES): C=Cc1ccc(C#Cc2ccc3ncn(-c4ccnc(N)n4)c3c2)cn1
InChIKey: PJTPLBKTGIOSGB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of His6-tagged human NIK (330 to 680 residues) S549D mutant expressed in baculovirus-infected Sf9 cells incubated for 30 mins in presence of ATP by ADP-GloTM assay
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 338.37, ALogP 2.84, HBA 6, HBD 1, PSA 82.51, QED 0.57
Compound (SMILES): CC(C)/C=C(\C#N)C(=O)N1CCC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1
InChIKey: FXEUQEMBQKIUER-ACSPXDACSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using peptide substrate in presence of ATP by caliper electrophoresis method
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 525.59, ALogP 5.28, HBA 8, HBD 1, PSA 122.95, QED 0.27
Compound (SMILES): O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O)c1)c1ccc(O)c(O)c1
InChIKey: PDCVCLIJNKVROW-CTNGQTDRSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using HT-497 as substrate preincubated with compound followed by substrate addition and measured after 30 mins in the presence of ATP by ELISA analysis
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 442.38, ALogP 2.53, HBA 10, HBD 7, PSA 177.14, QED 0.24
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CCCCNC(=O)CCCCNC(=O)CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O
InChIKey: ZRKJPJJMIRNIRY-ZJLYPEPDSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Agonist activity at human NPBWR1 expressed in CHO-RD-HGA16 cells measured by calcium mobilization assay
Measurement: EC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 1503.82
Compound (SMILES): CCOCCSc1nc(-c2ccccc2Cl)nn1CCOCC
InChIKey: WJVAIGFWJQMAMO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by microplate reader
Measurement: IC50 = 86.7 nM (pChEMBL 7.059999942779541)
Descriptors: MW 355.89, ALogP 3.76, HBA 6, HBD 0, PSA 49.17, QED 0.48
Compound (SMILES): Cc1cc(OC(=O)c2ccc(NC(=N)N)cc2)no1.Cl
InChIKey: LMVIONPUKHVJBQ-UHFFFAOYSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition of human recombinant Enteropeptidase assessed as inhibition based on initial velocity using 5FAM-Abu-Gly-Asp -Asp-Asp -Lys-Ile-Val-Gly-Gly-Lys-(CPQ2)-Lys-Lys-NH2 as substrate incubated for 6 mins by fluorescence based plate reader method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 260.25, ALogP 1.51, HBA 5, HBD 3, PSA 114.23, QED 0.44
Compound (SMILES): Cc1ccccc1CNC(=O)N1C(=O)c2ccccc2S1(=O)=O
InChIKey: DRZVRDYXFMQLNR-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBPase expressed Escherichia coli BL21 in by malachite green dye based spectrophotometry
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 330.37, ALogP 2.05, HBA 4, HBD 1, PSA 83.55, QED 0.91
Compound (SMILES): COc1cc2cc(C(=O)NCCC(=O)O)sc2cc1OC
InChIKey: KAORCGLMULRBHG-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING in human THP1-Blue ISG cells measured after 24 hrs incubation by QUANTI-Blue based microplate reader
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.34, ALogP 2.12, HBA 5, HBD 2, PSA 84.86, QED 0.85
Compound (SMILES): CCCCN(CCC1CCCCCC1)Cc1ccc(OC(=O)N(C)C)c2ccccc12
InChIKey: ZPQCQCBRYIFSRA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 1 to 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 424.63, ALogP 6.86, HBA 3, HBD 0, PSA 32.78, QED 0.41
Compound (SMILES): Cc1cc(Nc2ncnc3cc(O)c(NC(=O)/C=C/[C@H]4CCCN4C)cc23)ccc1Oc1cnc2ccnn2c1
InChIKey: HGURWXVQNCHCIP-CPSHHHPTSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild type human GST-tagged HER2 (676 to end residues) expressed in baculovirus infected Sf9 cells incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 2.41 nM (pChEMBL 8.619999885559082)
Descriptors: MW 536.6, ALogP 4.81, HBA 10, HBD 3, PSA 129.8, QED 0.2
Compound (SMILES): CCc1c(-c2csc(N3CCNCC3C(=O)NCC(C)(C)C)n2)[nH]c(C)c1C(C)=O
InChIKey: BIQUDHDFGPBAHX-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Inhibition of His6-tagged BAZ2A (unknown origin) (1796 to 1899 residues) using H3K(Ac)14 substrate by AlphaScreen assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 431.61, ALogP 3.15, HBA 6, HBD 3, PSA 90.12, QED 0.61
Compound (SMILES): O=C(NC(=S)Nc1cccc(O)c1)c1ccc2c(c1)OCO2
InChIKey: CSADTVGKUNTNCI-UHFFFAOYSA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2R stably transfected in human 1321N1 cells incubated for 30 mins by Fura-2 AM staining based calcium influx assay
Measurement: IC50 = 2086 nM (pChEMBL 5.679999828338623)
Descriptors: MW 316.34, ALogP 2.25, HBA 5, HBD 3, PSA 79.82, QED 0.74
Compound (SMILES): C=CC(=O)Nc1ccccc1Cn1c(=O)ccc2cnc(Nc3ccccc3OC)nc21
InChIKey: AHUTZOOYVZJRFL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Covalent inhibition of recombinant recombinant human GST-tagged JAK3(781 to 1124 residues) expressed in baculovirus expression system incubated for 1 hr in the presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.46, ALogP 3.72, HBA 7, HBD 2, PSA 98.14, QED 0.44
Compound (SMILES): CCc1cc(-c2c(C)noc2C)cc(CC)c1Nc1ccccc1C(=O)O
InChIKey: VREJVRXHHSMIIH-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of N-terminal His-tagged human FTO expressed in Escherichia coli BL21(DE3) by PAGE based assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 364.45, ALogP 5.53, HBA 4, HBD 2, PSA 75.36, QED 0.6
Compound (SMILES): O=C(O)CN1C(=O)S/C(=C/c2ccccc2Cl)C1=O
InChIKey: XXDBEXHBCCCONV-WEVVVXLNSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 297.72, ALogP 2.46, HBA 4, HBD 1, PSA 74.68, QED 0.87
Compound (SMILES): Cc1c(C(C#N)c2cccc(F)c2)nc(SC(C)C)[nH]c1=O
InChIKey: LNTOLFXTXCCTNN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type p66/p51 HIV-1 reverse transcriptase incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: IC50 = 829 nM (pChEMBL 6.079999923706055)
Descriptors: MW 317.39, ALogP 3.37, HBA 4, HBD 1, PSA 69.54, QED 0.69
Compound (SMILES): N[C@H]1C[C@@H]1c1ccccc1Oc1ccccc1
InChIKey: UFIWTIGSKKEYJB-KGLIPLIRSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) (172 to 833 residues) expressed in baculovirus-infected Sf9 insect cells using K4-dimethylated H3 as substrate by peroxidase-coupled method
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 225.29, ALogP 3.29, HBA 2, HBD 1, PSA 35.25, QED 0.87
Compound (SMILES): COc1cccc(CN2CCOc3cc(-c4cnc5c(c4)CCN5)ccc3C2=O)c1
InChIKey: QQNHQHPGJUONCU-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQIRQ as substrate in presence of ATP incubated for 40 mins by radiometric based scintillation method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.47, ALogP 3.76, HBA 5, HBD 1, PSA 63.69, QED 0.72
Compound (SMILES): CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: PEIYDQQQHXSFJA-TXZUWKDTSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 1176.51
Compound (SMILES): [2H]C([2H])(c1c[nH]c2cccc(F)c12)[C@H]1CCCN1C([2H])([2H])[2H]
InChIKey: ZXGSXBKTNNCUFJ-PFAYAGKDSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in cells assessed as increase in calcium mobilization by Calcium-6 dye based FLIPR assay
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 232.3, ALogP 2.94, HBA 1, HBD 1, PSA 19.03, QED 0.84
Compound (SMILES): CC(C)C(O)C#Cc1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CCC3
InChIKey: LJFILSXIUASBKQ-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKFYVE in HEK293 cells by NanoBRET assay
Measurement: IC50 = 45.7 nM (pChEMBL 7.340000152587891)
Descriptors: MW 346.43, ALogP 3.06, HBA 4, HBD 3, PSA 87.82, QED 0.59
Compound (SMILES): COc1ccc2c(c1)C(=O)/C(=C/c1ccc[nH]1)CC2
InChIKey: PQFBDSHKSYOQLV-FMIVXFBMSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A assessed as measuring amount of 4-hydroxyquinoline using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 253.3, ALogP 3.24, HBA 2, HBD 1, PSA 42.09, QED 0.83
Compound (SMILES): Cc1cc(-c2ccn3nc(N)c(C(=O)N[C@H]4C[C@H](O)C4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: DKTOKFSQYVFDRK-KKXDTOCCSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) in rhMPC1 stimulated human THP-1 cells assessed as reduction in Akt phosphorylation level at Ser473 residue preincubated for 60 mins followed by rhMCP-1 stimulation and measured after 2 mins by AlphaLisa assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 460.54, ALogP 2.29, HBA 7, HBD 3, PSA 125.85, QED 0.54
Compound (SMILES): NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)CCc1ccc(-c2ccccc2)cc1
InChIKey: KGICPKKIUBLFER-VQTJNVASSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP-1 expressed in Escherichia coli BL21(DE3) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by susbstrate addition by photon-counter spectrophotometer analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 483.52, ALogP 1.47, HBA 5, HBD 5, PSA 175.89, QED 0.27
Compound (SMILES): COc1ccc(C(F)(F)F)cc1S(=O)(=O)Nc1ccc2c(c1)CCN2C(C)=O
InChIKey: HAALTGNLZKPPHA-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of TRIM24 (unknown origin) measured alphascreen assay
Measurement: IC50 = 4230 nM (pChEMBL 5.369999885559082)
Descriptors: MW 414.41, ALogP 3.42, HBA 4, HBD 1, PSA 75.71, QED 0.83
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)CCCNC(=O)c1ccc(Oc2ccc(C(N)=O)cc2)cc1)C(=O)N(C)[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1CC(N)=O
InChIKey: VEAGDTHATZZACO-UJARKJSPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using MOCAc-Lys-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as a substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluroscence based assay
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 1038.13
Compound (SMILES): CN(C)c1ccccc1C(=O)Nc1cccc([C@@]2(C)O[C@H]3CO[C@@H]4N3[C@H]2O[C@]4(C)c2cccc(NC(=O)c3ccccc3N(C)C)c2)c1
InChIKey: XIISIGHKHRJRNN-PAVKKKSZSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO-K1 cells assessed as inhibition of orexin-A-induced increase in calcium mobilization preincubated for 15 mins followed orexin-A stimulation by Fura-2-AM dye based fluorescence assay
Measurement: Ki = 634 nM (pChEMBL 6.199999809265137)
Descriptors: MW 647.78, ALogP 5.82, HBA 8, HBD 2, PSA 95.61, QED 0.25
Compound (SMILES): COc1cccc([C@@H](O)[C@]2(C)C[C@@]34CC[C@]2(OC)[C@@H]2Oc5c(OC)ccc6c5[C@@]23CCN(CC2CC2)[C@@H]4C6)c1
InChIKey: LTFPTZBVXRYZQD-GLYUIJDASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 531.69, ALogP 5.05, HBA 6, HBD 1, PSA 60.39, QED 0.54
Compound (SMILES): FC(F)(F)c1ccc(-c2nnn3c2CO[C@H]2CN(C4CCOCC4)C[C@@H]23)c(Cl)c1
InChIKey: DVCGAUADRZZLFE-RDJZCZTQSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-1,3-di-O-tolylguanidine from human sigma 2 receptor/TMEM97 transfected in sigma 1 receptor knockout HEK293 cell membranes assessed as inhibition constant measured after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 428.84, ALogP 3.55, HBA 6, HBD 0, PSA 52.41, QED 0.73
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC3CC4(C3)CN(Cc3n[nH]c(=O)n3C)C4)[nH]c3ccc(Cl)cc23)c1
InChIKey: VCRHKHACTHUMMV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase assessed as reduction of biotin-dUTP incorporation into protein using ABTS as substrate incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 569.09, ALogP 3.09, HBA 7, HBD 3, PSA 132.95, QED 0.33
Compound (SMILES): Cc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1Nc1ccc2c(c1)[nH]c(=O)n2C
InChIKey: QDAXQTQPRWMNIJ-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/JAK3 in human primary T-cells assessed as reduction of IL-2 stimulated STAT5 phosphorylation preincubated for 1 hr followed by IL-2 stimulation for 15 mins by FACS method
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 425.47, ALogP 2.1, HBA 8, HBD 4, PSA 147.79, QED 0.38
Compound (SMILES): N#Cc1cn(CC2CC2)c2ccc(NC(=O)c3cc(=O)[nH]cn3)cc12
InChIKey: BSXYOAABUMJNIO-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate incubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 333.35, ALogP 2.26, HBA 5, HBD 2, PSA 103.57, QED 0.76
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
InChIKey: MENIABFEGRBVAB-OXOGCWQMSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in CHO cells by Topcount beta counter analysis
Measurement: Ki = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 2939.47
Compound (SMILES): Cc1cc(CS(=O)(=O)C2CC2)cc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)c1
InChIKey: JIRQFZFVXUEQOX-JOCHJYFZSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of SPHK2 (unknown origin) using sphingosine-fluorescein as substrate incubated for 1 hr in presence of ATP by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.58, ALogP 3.61, HBA 5, HBD 1, PSA 66.84, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(CCc2ccccc2)C(=O)c2ccc(-c3cssc3=S)cc2)cc1
InChIKey: QSBZUGMJVVHFGY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 4387 nM (pChEMBL 5.360000133514404)
Descriptors: MW 540.76, ALogP 5.78, HBA 6, HBD 1, PSA 80.47, QED 0.22
Compound (SMILES): CCS(=O)(=O)Nc1ccc(F)cc1C(=O)Nc1ccccc1OCC(F)(F)F
InChIKey: CJCYEKDNSWSAAL-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Positive allosteric modulator activity at human MRGPRX1 expressed in HEK293 cells in presence of BAM8-22 by Fluo4-dye based FLIPR assay
Measurement: EC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 420.38, ALogP 3.78, HBA 4, HBD 2, PSA 84.5, QED 0.67
Compound (SMILES): OCCCCCCCCc1ccc(CN2CCCCCC2)c(O)c1
InChIKey: OLUCKGKUWMPODT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE in human serum by Ellman's method
Measurement: IC50 = 4620 nM (pChEMBL 5.329999923706055)
Descriptors: MW 333.52, ALogP 4.64, HBA 3, HBD 2, PSA 43.7, QED 0.61
Compound (SMILES): CC(=O)NCCNCc1ccc(C(=O)N2CCc3c(-c4ccccc4)cccc32)cc1OCc1ccnc(C#N)c1
InChIKey: GPPDTZYGLGQQHD-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD1/Tag1-PD-L1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 and measured after 2 hrs by HTRF analysis
Measurement: IC50 = 307.7 nM (pChEMBL 6.510000228881836)
Descriptors: MW 545.64, ALogP 4.63, HBA 6, HBD 2, PSA 107.35, QED 0.28
Compound (SMILES): NS(=O)(=O)OC[C@@H]1C[C@@H](n2nnc3c(NCCc4cccs4)ncnc32)C[C@@H]1O
InChIKey: RFDHMTHFEKUKQV-LOWVWBTDSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of NAE (unknown origin) mediated neddylation assessed as decrease in NEDD8-Ubcl2 adduct formation incubated for 2 hrs in presence of L-glutathione and ATP by HTRF assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 439.52, ALogP 0.47, HBA 11, HBD 3, PSA 158.14, QED 0.45
Compound (SMILES): Clc1ccc2c(c1)C1CC2CCCN1CCc1ccccc1
InChIKey: DNKOFAGMIMGCMM-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Binding affinity to rat sigma 2 receptor/TMEM97 expressed in rat PC-12 cells assessed as inhibition constant
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 311.86, ALogP 5.21, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN1CCc2c(-c3cnn(C4CCNCC4)c3)cnc(N)c2C1=O
InChIKey: XFVXBJUPYVFQRG-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of ALK1 (unknown origin)
Measurement: IC50 = 5764 nM (pChEMBL 5.239999771118164)
Descriptors: MW 326.4, ALogP 1.08, HBA 6, HBD 2, PSA 89.07, QED 0.86
Compound (SMILES): O=C(NCC1CCCCC1)N1C(=O)c2ccccc2S1(=O)=O
InChIKey: VBEGDHOSWUSCJT-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBPase expressed Escherichia coli BL21 in by malachite green dye based spectrophotometry
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 322.39, ALogP 2.12, HBA 4, HBD 1, PSA 83.55, QED 0.9
Compound (SMILES): CCC(C)[C@@H](CC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: TWAUODWXBHXXCQ-YDXUMQLFSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 593.75, ALogP 4.15, HBA 6, HBD 3, PSA 144.66, QED 0.24
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(C/C=C/c2cccc([N+](=O)[O-])c2)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: LVKTWJHZUHJGAI-YIWRBZKQSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of recombinant NNMT (unknown origin) assessed as reduction in MNA concentration incubated for 10 mins measured after 30 mins by LC-MS/MS-MRM analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 528.53, ALogP -0.25, HBA 13, HBD 5, PSA 229.01, QED 0.16
Compound (SMILES): COc1ccc(-c2ccc3[nH]c(=O)c4nnn(-c5ccc(N6CCN(C)CC6)cc5)c4c3c2)cn1
InChIKey: RGZWZLAMEWKESH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase RIO2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BVS4
Assay: Binding affinity to wild-type human partial length RIOK2 (M1 to D313 residues) expressed in mammalian expression system assessed as dissociation constant by KINOMEscan assay
Measurement: Kd = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 467.53, ALogP 3.08, HBA 8, HBD 1, PSA 92.17, QED 0.43
Compound (SMILES): CN1C(=O)C(CC2CC2)N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: WYWJYYPSNMJATA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of recombinant full length N-terminal GST -tagged human MST1 expressed in baculovirus infected Sf9 insect cells using KKSRGDYMTMQIG as substrate incubated for 1 hr in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 402.48, ALogP 1.45, HBA 7, HBD 2, PSA 121.52, QED 0.78
Compound (SMILES): Cc1cc(CN2CCc3c(cc(Cn4ccnc4C)cc3-c3cn(C)nc3C(F)(F)F)C2=O)ccn1
InChIKey: IKOSBIPAJNHXGY-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Competitive binding affinity to N-terminal 6xHis-SUMO-tagged human WDR5 (22 to 334 residues) expressed in Escherichia coli BL21-Gold (DE3) cells assessed as inhibition constant using 10-mer-Thr-FAM peptide as substrate incubated for 1 hr by Lantha Screen based TR-FRET assay
Measurement: Ki = 0.064 nM (pChEMBL 10.1899995803833)
Descriptors: MW 494.52, ALogP 4.56, HBA 6, HBD 0, PSA 68.84, QED 0.41
Compound (SMILES): CCC1CCN(c2ccc(-c3cc(F)c4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3ncn5c3CCC5)C4)cc2)CC1
InChIKey: DTIRTKLJXKZCNC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 584.72, ALogP 6.05, HBA 7, HBD 1, PSA 83.36, QED 0.29
Compound (SMILES): CN(C)Cc1ccc(-c2c3ncn(CC4(O)CCN(Cc5ccc(-c6ccco6)cc5Cl)CC4)c(=O)c3nn2C)cc1
InChIKey: VWOKZQKHJQQUNO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of full-length USP7 (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by microplate spectrophotometer analysis
Measurement: IC50 = 130.9 nM (pChEMBL 6.880000114440918)
Descriptors: MW 587.12, ALogP 4.8, HBA 9, HBD 1, PSA 92.56, QED 0.28