lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ccc2c(-c3cccnc3)n[nH]c2c1
InChIKey: WUIMWWYJZRZWDT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) using 5'FAM labeled KKKKEEIYFFF-NH2 peptide as substrate incubated for 1.5 hrs
Measurement: IC50 = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 210.24, ALogP 2.21, HBA 3, HBD 2, PSA 67.59, QED 0.6
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)c4cccnc4)n3)cc1)CC2
InChIKey: KXSJNTHMBIVWDC-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) expressed in MCF7 cells assessed as increase in reversal of resistance to paclitaxel-induced cytotoxicity by measuring reduction in paclitaxel EC50 at 50 nM incubated for 72 hrs in presence of paclitaxel by SRB assay (Rvb = 11.5 nM)
Measurement: EC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 621.7, ALogP 4.61, HBA 11, HBD 1, PSA 125.75, QED 0.22
Compound (SMILES): CCc1cc2c(cc1N1CCC(N3CCN(C(=O)CNc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: BWJIJVUAQRLZRJ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin)
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 780.93, ALogP 4.46, HBA 9, HBD 3, PSA 161.95, QED 0.23
Compound (SMILES): CN(C(=O)c1cc(F)cc2cc(-c3ccc(Cl)cc3)oc12)C(C)(C)C(=O)O
InChIKey: MCGDWGBJGGFXSI-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of wild type ERAP1 (unknown origin) using L-Rho-Succ-FKARKF as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins by flourescence assay
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 389.81, ALogP 4.83, HBA 3, HBD 1, PSA 70.75, QED 0.69
Compound (SMILES): O=S(=O)(Nc1nncs1)c1cc(F)c(O[C@H]2CCN(CC(F)(F)F)C[C@@H]2c2ccccc2)cc1F
InChIKey: MOXSIEYQTDPKRO-PBHICJAKSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 by automated voltage clamp electrophysiology
Measurement: IC50 = 25050 nM (pChEMBL 4.599999904632568)
Descriptors: MW 534.53, ALogP 4.42, HBA 7, HBD 1, PSA 84.42, QED 0.45
Compound (SMILES): CCC(C)C(NC(=O)C(C)n1cccc(NC(=O)OC(C)(C)C)c1=O)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: ANWWJDPNUQQIHS-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using methoxysuccinyl-Ala-Ala-Pro-Val-pNA as substrate incubated for 15 min
Measurement: IC50 = 13370 nM (pChEMBL 4.869999885559082)
Descriptors: MW 583.62, ALogP 6.6, HBA 8, HBD 2, PSA 124.96, QED 0.24
Compound (SMILES): C=CC(=O)N1CCc2nn3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)[nH]c3c2C1
InChIKey: BWDIOYBICOUNMI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (1 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 99.6 nM (pChEMBL 7)
Descriptors: MW 427.46, ALogP 3.29, HBA 5, HBD 2, PSA 105.72, QED 0.48
Compound (SMILES): C=CCn1c(SCCCCCC(=O)O)nnc1-c1ccncc1
InChIKey: DOJJJXMQCCVQAB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human full-length recombinant HDAC1 preincubated for 5 mins followed by HDAC substrate addition and further incubated for 45 mins by fluorescence microplate reader assay
Measurement: IC50 = 98190 nM (pChEMBL 4.010000228881836)
Descriptors: MW 332.43, ALogP 3.26, HBA 6, HBD 1, PSA 80.9, QED 0.41
Compound (SMILES): Cn1cc(-c2nc3c(-c4ccc(CNC(=O)c5noc(C(C)(C)C)n5)c(F)c4)ccnc3[nH]2)cn1
InChIKey: FQFRYNVWFJCZOA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 474.5, ALogP 3.78, HBA 8, HBD 2, PSA 127.41, QED 0.4
Compound (SMILES): O=C(Nc1ccccc1)c1ccn(Cn2cc([N+](=O)[O-])cn2)n1
InChIKey: OOSBANBWSCPSDK-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1 alpha transcriptional activity in human HeLa cells transfected with luciferase reporter containing of HRE assessed as reduction in luciferase activity incubated for 1 hrs under normoxic condition followed by incubation under hypoxic condition for 24 hrs by luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.29, ALogP 1.75, HBA 7, HBD 1, PSA 107.88, QED 0.57
Compound (SMILES): CS(=O)(=O)Nc1cccc2ccccc12
InChIKey: FSFJVGSCNHVIEZ-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human recombinant His-tagged Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by surface plasmon resonance method
Measurement: Kd = 700000 nM (pChEMBL 3.1500000953674316)
Descriptors: MW 221.28, ALogP 2.21, HBA 2, HBD 1, PSA 46.17, QED 0.84
Compound (SMILES): COc1ccc(-c2ccccc2)c2c1CCN(Cc1ccc(C(=O)NO)cc1)CC2
InChIKey: DHYRDICZCDYLIV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 preincubated for 15 mins followed by substrate addition by fluorescence-based assay
Measurement: IC50 = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 402.49, ALogP 4.08, HBA 4, HBD 2, PSA 61.8, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: XNOMSXYPJLBWKR-BZNQNGANSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by stopped-flow assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 362.36, ALogP -3.14, HBA 8, HBD 6, PSA 179.41, QED 0.33
Compound (SMILES): CN1CCN(c2cccc(C(=O)Nc3n[nH]c4c3CN(Cc3cccc(F)c3F)C4(C)C)c2)CC1
InChIKey: QLISFODFWLVRTA-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human TRKA (436 to 790 residues) expressed in baculovirus infected Sf21 cells using TK as substrate in presence of ATP measured after 30 mins by HTRF assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 480.56, ALogP 3.94, HBA 5, HBD 2, PSA 67.5, QED 0.58
Compound (SMILES): COc1cc(/C=C/c2coc3ccccc3c2=O)cc(OC)c1OC
InChIKey: ZXFCFJGJSFBFQA-CMDGGOBGSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate incubated for 20 mins measuring increase in emission signal at 400 nm multimode plate reader assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 338.36, ALogP 3.99, HBA 5, HBD 0, PSA 57.9, QED 0.7
Compound (SMILES): CN1CCN(c2nc(N)nc(CCCOc3cc(Cl)ccc3Cl)n2)CC1
InChIKey: OAYFFKDPUNMJMP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in HEK293 cells incubated for 1 hr by microbeta counting method
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 397.31, ALogP 2.52, HBA 7, HBD 1, PSA 80.4, QED 0.75
Compound (SMILES): C[C@H](CCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@@H]12)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: OMOQUAVLSFNQGI-PBQTULMZSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: Inhibition of human NTCP-mediated [3H]-TCA uptake expressed in human HepG2 cells after 2 hrs
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 874.28, ALogP 8.36, HBA 8, HBD 5, PSA 170.46, QED 0.1
Compound (SMILES): O=C(CN(Cc1ccc(C(=O)NO)cc1)C(=O)Cc1ccccc1)NC1CCCCC1
InChIKey: IUWIVEROLJCNHO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG/His-tagged human recombinant HDAC1 (1 to 482 residues) expressed in baculovirus infected Sf9 cells using ZMAL (Z-Lys(Ac)-AMC) as fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 423.51, ALogP 2.83, HBA 4, HBD 3, PSA 98.74, QED 0.45
Compound (SMILES): CCCc1nnc2c(Oc3ccc(NS(=O)(=O)c4cc(C)ccc4OC)cc3)nc3ccccc3n12
InChIKey: GUKVGVJMEFOEOF-UHFFFAOYSA-N
Target: Urea transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62668
Assay: Inhibition of rat UT-A1 expressed in MDCK cells incubated for 15 mins by fluorescence plate reader assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 503.58, ALogP 5.14, HBA 8, HBD 1, PSA 107.71, QED 0.31
Compound (SMILES): CCc1cc(Nc2nc(N[C@@H](C)c3ccc(C#N)cn3)nc3cccc(F)c23)n[nH]1
InChIKey: NYHGUPGYNIRFGO-LBPRGKRZSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of recombinant full-length human GRK6 using casein as substrate measured after 80 mins in presence of [gamma33P]ATP by radiometric scintillation counting method
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 402.44, ALogP 4.24, HBA 7, HBD 3, PSA 115.2, QED 0.44
Compound (SMILES): COC(=O)c1ccc2c(c1)[nH]c1c(NC(=O)C3CC3)nccc12
InChIKey: ACRYPFBNYMEDTL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 309.33, ALogP 2.85, HBA 4, HBD 2, PSA 84.08, QED 0.73
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccn(Cn2cc([N+](=O)[O-])cn2)n1
InChIKey: UYDLUUXRPMUYAP-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1 alpha transcriptional activity in human HeLa cells transfected with luciferase reporter containing of HRE assessed as reduction in luciferase activity incubated for 1 hrs under normoxic condition followed by incubation under hypoxic condition for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 381.18, ALogP 3.05, HBA 7, HBD 1, PSA 107.88, QED 0.54
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCN(C)CC4)c3)ncc2C)s1
InChIKey: TZUWFXHCJVWHSH-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human full length CDK9/Cyclin T1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 409.56, ALogP 3.75, HBA 8, HBD 2, PSA 69.21, QED 0.66
Compound (SMILES): Cc1scnc1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1
InChIKey: QOPWKBHJNJRYEG-ZJUUUORDSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human His-tagged c-Abl kinase assessed as luminescence incubated for 30 mins by ADP-Glo assay
Measurement: IC50 = 46.5 nM (pChEMBL 7.329999923706055)
Descriptors: MW 333.41, ALogP 4.02, HBA 5, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): CC(=O)c1cccc(S(=O)(=O)c2c(C)c(C(=O)O)n(CCCOc3cc(C)c(Cl)c(C)c3)c2C)c1
InChIKey: MRMKOTIUDYGFPU-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak BH3 peptide binding to GST-tagged MCL1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins fluorescence polarization-based competitive binding assay
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 518.03, ALogP 5.58, HBA 6, HBD 1, PSA 102.67, QED 0.29
Compound (SMILES): COc1ccn2c(-c3cc(NCc4ccc(-c5cnn(C)c5)cc4)ncn3)cnc2c1
InChIKey: REODFJPJFIFZBL-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of N-terminal GST-tagged human recombinant C-KIT V654A mutant (544 to end residues) using GGMEDIYEFMGGKKK as substrate measured after 40 mins in presence of [gamma-33P]ATP by scintillation counting analysis
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 411.47, ALogP 3.81, HBA 8, HBD 1, PSA 82.16, QED 0.46
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cc(Cc2cccc3c2CCN3)n1.Cl
InChIKey: IHDOOUNKCRLZBK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 350.42, ALogP 1.89, HBA 4, HBD 3, PSA 83.12, QED 0.77
Compound (SMILES): CC(C)(O)CN1Cc2cc(C(F)(F)F)ncc2C2=CN=C(NCc3c(F)ccc4c3CCO4)N3C=NC(C1=O)C23
InChIKey: GZINHLZCYGOUOS-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of biotinylated H3K27Me3 peptide (19 to 33 residues) binding to His-tagged EED (1 to 441 residues) (unknown origin) preincubated for 15 mins followed by H3K27Me3 addition and measured after 30 mins by alphascreen competition binding assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 558.54, ALogP 2.87, HBA 8, HBD 2, PSA 102.65, QED 0.56
Compound (SMILES): CC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(-c4ccccc4)ccn3)cc2)c(C(N)=O)n1N
InChIKey: KDYQGXDLDYYRDX-DEOSSOPVSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (2 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 547.62, ALogP 3.75, HBA 7, HBD 3, PSA 149.23, QED 0.25
Compound (SMILES): CCc1cccc(C)c1-n1c2c(cc(-c3nc(-c4ccc(Cl)cc4)cs3)c1=O)C(=O)CC(C)(C)C2
InChIKey: QZCKJZIDFGDGNQ-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 503.07, ALogP 7.31, HBA 5, HBD 0, PSA 51.96, QED 0.29
Compound (SMILES): O=C(O)c1cccc(COc2ccc3sccc3c2)c1F
InChIKey: TYIYELFNTWDMDX-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 302.33, ALogP 4.32, HBA 3, HBD 1, PSA 46.53, QED 0.78
Compound (SMILES): Cn1cc(-c2ccc(-c3cnc4cc(-c5ccc(S(C)(=O)=O)cc5)ccn34)s2)cn1
InChIKey: OAUINKGXYDIKQG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5' FAM-EPLYWSFPA peptide as a substrate in the presence of ATP incubated for 60 mins by microfluidics assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 434.55, ALogP 4.53, HBA 7, HBD 0, PSA 69.26, QED 0.42
Compound (SMILES): O/N=C(/NCc1cccc(Cl)c1)c1ccc2oc3ccccc3c2c1
InChIKey: YJYONDXFCQLGNI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 350.81, ALogP 5.17, HBA 3, HBD 2, PSA 57.76, QED 0.23
Compound (SMILES): C[n+]1ccc2[nH]c3ccc(F)cc3c2c1.[I-]
InChIKey: DSHSZSVVNRGDOH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells by Ellman's method
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 201.22, ALogP 2.28, HBA 0, HBD 1, PSA 19.67, QED 0.54
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)Nc1ccc(Oc2nc3ccccc3n3cnnc23)cc1
InChIKey: FJMQCZNFZKZDNU-UHFFFAOYSA-N
Target: Urea transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62668
Assay: Inhibition of rat UT-A1 expressed in MDCK cells incubated for 15 mins by fluorescence plate reader assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 461.5, ALogP 4.19, HBA 8, HBD 1, PSA 107.71, QED 0.4
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(CCc2ccccc2)ncc1C(=O)O
InChIKey: KSGXIVSHTKBIDV-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys(Su)-AMC as substrate in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 431.52, ALogP 1.7, HBA 6, HBD 5, PSA 136.47, QED 0.25
Compound (SMILES): Fc1ccc(Nc2ncc(Cl)c(Nc3cccc(C(F)(F)F)c3)n2)cc1
InChIKey: UGBDWDUEHMHBDO-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 = 785 nM (pChEMBL 6.110000133514404)
Descriptors: MW 382.75, ALogP 5.78, HBA 4, HBD 2, PSA 49.84, QED 0.56
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCc2cc(O)[nH]n2)[C@@H](O)[C@H]1O
InChIKey: KGFODRUJFKGWSI-FRJWGUMJSA-N
Target: Glycine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14749
Assay: Inhibition of N-terminal His-tagged human recombinant Glycine-N-methyltransferase (1 to 295 residues) expressed in Escherichia coli using glycine and SAM as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 379.4, ALogP -0.61, HBA 11, HBD 5, PSA 168.22, QED 0.39
Compound (SMILES): Cc1cc2nc3n(c(=O)c2cc1NCc1ccccc1O)CCC3
InChIKey: BGHPQGWCHCMYRN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by addition of substrate and measured after 15 mins by Ellman's method
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 321.38, ALogP 2.97, HBA 5, HBD 2, PSA 67.15, QED 0.78
Compound (SMILES): CCC(=O)N1CCC[C@H](n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)C1
InChIKey: ZGIIQYHQQSPUDI-NRFANRHFSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Binding affinity to wild-type human partial length TTK (N505 to V798 residues) expressed in bacterial expression system by active site-directed competition binding based Kinomescan method
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 519.65, ALogP 3.18, HBA 9, HBD 1, PSA 95.83, QED 0.53
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2cc(-c3ccc4ccccc4c3)[nH]n2)c1
InChIKey: MPQBYPHKDGMLHF-OEAKJJBVSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of recombinant full length GST-tagged human SPHK1 expressed in baculovirus expression system incubated for 1 hr in presence of ATP by Alexa Fluor 647 tracer based Adapta assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.41, ALogP 4, HBA 4, HBD 2, PSA 79.37, QED 0.41
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCCNC(=O)c3cc(cc(c3)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](c3ccccc3)C(=O)N2)C(=O)NC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC1=O
InChIKey: YQXHOBGRDSENDS-QJWBVEPYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of His6-tagged KRas G12V mutant (unknown origin) expressed in Escherichia coli BL21(DE3) cells assessed as reduction in Ras/GST-fused Raf RBD interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 2149.41
Compound (SMILES): COc1cc(C(C)=O)c(Cl)cc1-n1nnc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1C
InChIKey: IATNWTNALCFDJK-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR expressed in HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter incubated for 24 hrs by luciferase reporter assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 461.97, ALogP 4.57, HBA 7, HBD 0, PSA 91.15, QED 0.52
Compound (SMILES): Cn1cc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)c(C2CC2)n1
InChIKey: NAQCTGFUBGSCAM-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A1 (unknown origin) at 1 uM using histone H1 as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 343.43, ALogP 4.27, HBA 4, HBD 1, PSA 59.39, QED 0.59
Compound (SMILES): CCS(=O)(=O)c1ccc(C(NC(=O)CC2CC2)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)nc1
InChIKey: QYYWIBMHOMQEDF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORC2 assessed as inhibition of SRC1-derived coactivator peptide by TR-FRET assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 567.51, ALogP 3.78, HBA 6, HBD 3, PSA 125.46, QED 0.4
Compound (SMILES): N#CC1=C(C#N)c2ccc(NC3CCCCC3)c3cccc(c23)C1=O
InChIKey: XXAZDKPHKSJJAM-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of FAM-Bim peptide binding to human Bcl-2 (2 to 206) measured after 30 mins by fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 327.39, ALogP 4.58, HBA 4, HBD 1, PSA 76.68, QED 0.88
Compound (SMILES): CC(C)c1cnc(CNc2ccc3sncc3c2)s1
InChIKey: SMBROJQCQLYWAH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells maintained at 80 mV final holding potential by syncroPatch assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 289.43, ALogP 4.49, HBA 5, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCCNC(=O)c3cc(cc(c3)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](c3ccccc3)C(=O)N2)C(=O)NC[C@@H](C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: SQULGOCJFQHCRQ-GFWZJIFDSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to GTP-bound K-Ras G12V mutant (1 to 185 residues) (unknown origin) expressed in Escherichia coli BL21 cells incubated for 2.5 hrs by fluorescence anisotropy
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 1688.92
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=O)N(C)C
InChIKey: WVIPEZCTQKARBD-VQTJNVASSA-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 and measured after 20 mins by Ellman's method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 385.55, ALogP 6.2, HBA 3, HBD 1, PSA 49.77, QED 0.45
Compound (SMILES): COC(=O)N1c2ccc(C3(NC(=O)c4ccc(F)cc4)CC3)cc2[C@H]2CC[C@H]21
InChIKey: ULNIHFOLHILCPG-SJLPKXTDSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 in human Hela cells
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 380.42, ALogP 4.08, HBA 3, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): Cc1cc(OCCCn2c(C)c(S(=O)(=O)c3ccc(Cl)cc3)c(C)c2C(=O)O)cc(C)c1Cl
InChIKey: QYLQPPBJQSDFMZ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak BH3 peptide binding to GST-tagged MCL1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins fluorescence polarization-based competitive binding assay
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 510.44, ALogP 6.03, HBA 5, HBD 1, PSA 85.6, QED 0.37
Compound (SMILES): CN(C)c1ccc(/N=N/c2ccccn2)c(O)c1.Cl
InChIKey: WYPOZWUBARCBFT-GEEYTBSJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of ERG in human VCaP cells after 48 hrs by Western blotting analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 242.28, ALogP 3.27, HBA 5, HBD 1, PSA 61.08, QED 0.84
Compound (SMILES): O=S(=O)(N[C@H]1CCCC[C@@H]1N1CCN(c2ccccc2)CC1)c1ccccc1
InChIKey: CQKGBMYHUARKBL-VXKWHMMOSA-N
Target: Mucolipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU1
Assay: Inhibition of human TRPML1deltaNC-YFP expressed in HEK293 cells preincubated for 10 mins followed by stimulation with ML-SA1 and measured after 10 mins by Fluo-4 dye calcium imaging based FLIPR analysis
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 399.56, ALogP 3.1, HBA 4, HBD 1, PSA 52.65, QED 0.84
Compound (SMILES): COc1cc(N2CCN(CCCCCCC(=O)NCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)ccc1-c1ncnc(Nc2cccc(CS(C)(=N)=O)c2)n1
InChIKey: SQWKPRWGMZGAEX-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T (unknown origin) using YSPTSPSYSPTSPSYSPTSPKKK or histone H1 as substrate incubated for 2 hrs in presence of [gamma-33P]ATP by radioactive filter binding assay
Measurement: IC50 = 6564 nM (pChEMBL 5.179999828338623)
Descriptors: MW 880.04, ALogP 4.17, HBA 15, HBD 5, PSA 232.01, QED 0.07
Compound (SMILES): C=C(C)C(=O)N(CC)c1cc(-c2ccc(N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)nc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
InChIKey: LPDOHGNBHJLAJC-UHFFFAOYSA-N
Target: Proline-rich acidic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NZ9
Assay: Inhibition of PRAP1 (unknown origin) by HT universal chemiluminescent assay
Measurement: IC50 = 19.09 nM (pChEMBL 7.71999979019165)
Descriptors: MW 822.94, ALogP 6.15, HBA 8, HBD 3, PSA 164.46, QED 0.13
Compound (SMILES): CCc1nnc2c3ccccc3n(CC(=O)Nc3ccc(OC)cc3)c(=O)n12
InChIKey: YJCHRTRBKBTKLA-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of PCAF (unknown origin) by fluorometric assay
Measurement: IC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 377.4, ALogP 2.25, HBA 7, HBD 1, PSA 90.52, QED 0.58
Compound (SMILES): Cn1cnc2ncn(Cc3nc([C@@H]4CO[C@@H](c5ccc(Cl)cc5)C4)no3)c(=O)c21
InChIKey: UGLQOTZNBCEHHB-GXTWGEPZSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 412.84, ALogP 2.46, HBA 9, HBD 0, PSA 100.86, QED 0.51
Compound (SMILES): Cc1ccc(-c2cc3cnc4[nH]ccc4c3n2-c2cnn(CCC#N)c2)o1
InChIKey: MZINQMQWRJFSFA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human N-terminal GST-tagged JAK1 (850 to 1154 residues) expressed in baculovirus expression system
Measurement: IC50 > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 356.39, ALogP 4.19, HBA 6, HBD 1, PSA 88.36, QED 0.52
Compound (SMILES): O=C(CN1CCOCC1)Nc1ccc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)NO)n2)cc1
InChIKey: MLNHYVUEDYMASN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant (unknown origin) measured after 60 mins by ADP-Glo kinase based luminescence assay
Measurement: IC50 = 113.5 nM (pChEMBL 6.949999809265137)
Descriptors: MW 497.94, ALogP 3.01, HBA 9, HBD 5, PSA 140.74, QED 0.23
Compound (SMILES): Cn1cc(-c2ccc3nc(-c4cnn(CC(C)(C)O)c4)nc(N4CCOC[C@@H]4c4ccc(F)cc4)c3c2)c2cc[nH]c2c1=O
InChIKey: NWBXSSAAUAOJIK-MUUNZHRXSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to DNA-tagged human BRD4 (BD1,2) isoform long expressed in Escherichia coli BL21 incubated for 1 hr by competitive ligand binding BROMOscan assay
Measurement: Kd < 100 nM (pChEMBL 7)
Descriptors: MW 593.66, ALogP 4.83, HBA 9, HBD 2, PSA 114.09, QED 0.28
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(CCN3CCCc4ccc(OC5COC5)cc43)cc2)cc1
InChIKey: ZPAANYWVIJMMNO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labelled RORgammat (unknown origin) assessed as biotinylated SRC recruitment measured after 1 hr by dual FRET assay
Measurement: EC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 534.68, ALogP 4.43, HBA 6, HBD 1, PSA 84.94, QED 0.41
Compound (SMILES): Cc1nc(N)c2ccn([C@@H]3O[C@@H]4[C@H](Cc5ccc6cc(Br)c(N)nc6c5)CC[C@]4(O)[C@H]3O)c2n1
InChIKey: WQGLSJXQMYHTTB-MBHBNJSUSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) assessed as inhibition of symmetric dimethylation of arginine incubated for 3 days by fluorescence based cellular target engagement assay
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 525.41, ALogP 2.86, HBA 9, HBD 4, PSA 145.33, QED 0.32
Compound (SMILES): CCC[C@@H]1CN([C@H](Cc2ccccc2)N2CCC[C@H]2CN2C(=N)NC[C@H]2C(C)C)C(=N)N1CCCC(C)C
InChIKey: GUFZIAOEZHMXKI-GIFPIDKJSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse melanocortin receptor 1 expressed in HEK293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 523.81, ALogP 5.04, HBA 3, HBD 3, PSA 72.69, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc([Se]CC(O)CSc2ccccc2)cc1
InChIKey: MMVOFFDQNAVGDE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 402.4
Compound (SMILES): CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@H](C)C[C@H](O)[C@@H]2OC(C)=O
InChIKey: ZFNDZHVNJCYSEW-KYJRXYQZSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human KB/VCR cells assessed as potentiation of vincristine-induced antiproliferative activity by measuring vincristine IC50 at 20 uM measured after 72 hrs by CCK8 assay (Rvb = 0.78 uM)
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 484.5, ALogP 0.48, HBA 11, HBD 1, PSA 151.73, QED 0.43
Compound (SMILES): Nc1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)ncn1
InChIKey: AVKRLFMBOPHBOL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of TNNI3K (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 389.34, ALogP 4.51, HBA 5, HBD 3, PSA 102.16, QED 0.61
Compound (SMILES): O=C(N[C@H](Cc1ccccc1)C(=O)NO)C1CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: RUGGJLUQAMBJLC-QGZVFWFLSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in pig kidney microsomes assessed as reduction in p-nitroanilide release using L-leu-p-nitroanilide as substrate incubated for 30 mins by UV absorption based analysis
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 408.46, ALogP 1.41, HBA 6, HBD 4, PSA 123.24, QED 0.36
Compound (SMILES): CO[C@H]1CC[C@H](Nc2ncc(C(N)=O)c(N[C@@H]3CCCC[C@H](O)C3)n2)CC1
InChIKey: VTGGDGQTKJGKBY-APIJFGDWSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) assessed as reduction in phosphorylated ULight-labeled 4EBP1 peptide measured after 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 377.49, ALogP 2.05, HBA 7, HBD 4, PSA 122.39, QED 0.56
Compound (SMILES): O=C1Cc2cccc(c2)OCC/C=C/CCOc2cccc(c2)CC(=O)Nc2nnc(s2)CCCCc2ccc(nn2)N1
InChIKey: IFQQSJCIINHYQE-OWOJBTEDSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant human GLS1 expressed in Escherichia coli strain BL21 (DE3) preincubated for 10 mins before glutamine addition and measured after 60 mins by bovine liver glutamate dehydrogenase based coupled enzyme assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 598.73, ALogP 5.36, HBA 9, HBD 2, PSA 128.22, QED 0.26
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1ccc(N(CCN2CCCC2)S(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: KWUAUZSXVLNUAM-SANMLTNESA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of recombinant ERAP2 (unknown origin) expressed in baculovirus infected Hi-5 insect cells using R-AMC as substrate preincubated for 30 mins followed by substrate addition and measured every 3 mins for 1 hr by flourescence assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 539.63, ALogP 3.54, HBA 5, HBD 2, PSA 107.02, QED 0.39
Compound (SMILES): NC(=O)c1ccc(Nc2ncc(Cl)c(Nc3cccc(C(F)(F)F)c3)n2)cc1
InChIKey: BSFXZTXKQLFEES-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 407.78, ALogP 4.73, HBA 5, HBD 3, PSA 92.93, QED 0.57
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1COCCCCCC(=O)N2CCCC[C@H]2C(=O)N1)C(=O)[C@@]1(C)CO1
InChIKey: KEARFWHDBPWDLV-GSRZOBFVSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of human 20S proteasome LMP2 using Ac-PAL-AMC as fluorogenic substrate measured every minute for 1 hr by fluorescence assay
Measurement: IC50 = 1245 nM (pChEMBL 5.909999847412109)
Descriptors: MW 465.59, ALogP 1.33, HBA 6, HBD 2, PSA 117.34, QED 0.57
Compound (SMILES): CCOC(=O)/C(=N\Nc1ccc(C)cc1)C(=O)C(F)(F)F
InChIKey: MXVXMWJOHZMDDT-ZDLGFXPLSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-NPA as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 7.41 nM (pChEMBL 8.130000114440918)
Descriptors: MW 302.25, ALogP 2.46, HBA 5, HBD 1, PSA 67.76, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CNc2ccc(F)cc2)cc1
InChIKey: YICHSKQGZLZABH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins measured by stopped flow CO2 hydration assay
Measurement: Ki = 158.4 nM (pChEMBL 6.800000190734863)
Descriptors: MW 337.38, ALogP 1.2, HBA 4, HBD 3, PSA 101.29, QED 0.74
Compound (SMILES): CC[C@H](C)[C@H]1C(=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@@H](c2cccc3ccccc23)NC(=O)N[C@H]2CSSC[C@H](NC(=O)C[C@@H](c3cccc4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN13)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC2=O
InChIKey: QUBBKFWMXILQNG-KKHAWTMVSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Binding affinity to HER2 ECD (unknown origin) by SPR analysis
Measurement: Kd = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 1883.19
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: VICQATHYTQFBAD-KWMAUILUSA-N
Target: Calcium and integrin-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99828
Assay: Displacement of Alexa Fluor 647 labelled UNC10245092 peptide from CIB1 (unknown origin) preincubated for 20 mins followed by Alexa-CIB1 phage peptide addition and measured after 20 to 30 mins by TR-FRET assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 1460.73
Compound (SMILES): CCC(=O)N1CC[C@H](Nc2ncnc3c2nc(-c2cnn(CC)c2C)n3CC)C1
InChIKey: YRHMXJOWXZBWSP-AWEZNQCLSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 396.5, ALogP 2.46, HBA 8, HBD 1, PSA 93.76, QED 0.69
Compound (SMILES): CN(Cc1ncc(Cl)n1C)c1cc2sncc2cc1Cl
InChIKey: UAUMNHSCSWCGEQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells maintained at 80 mV final holding potential by syncroPatch assay
Measurement: EC50 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 327.24, ALogP 3.97, HBA 5, HBD 0, PSA 33.95, QED 0.73
Compound (SMILES): CNC(=O)c1cc(-c2ccc(Cl)cc2)n(C)n1
InChIKey: HUHCYXCRLPHWLJ-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 249.7, ALogP 2.1, HBA 3, HBD 1, PSA 46.92, QED 0.89
Compound (SMILES): O=C(c1ccccn1)N1CCN(Cc2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)CC1
InChIKey: YBFDJRDCTPQNDP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full-length PARP-1 using biotinylated substrate
Measurement: IC50 = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 473.49, ALogP 2.93, HBA 8, HBD 3, PSA 127.34, QED 0.41
Compound (SMILES): CCN1CCN(c2ccc(Nc3ncc4scc(-c5cccc(S(C)(=O)=O)c5)c4n3)cc2)CC1
InChIKey: HZGCVRQULSVDTG-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant FAK (unknown origin) by radiometric kinase assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 493.66, ALogP 4.65, HBA 8, HBD 1, PSA 78.43, QED 0.42
Compound (SMILES): Fc1ccc2c(c1)C(C1=CCNCC1)=Nc1cc(Cl)ccc1N2
InChIKey: VMCOQPDINSDQFU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at muscarinic M1 receptor (unknown origin) expressed in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.79, ALogP 4.58, HBA 3, HBD 2, PSA 36.42, QED 0.8
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H]1CCN(C(c2cccc(-n3ccnc3)c2)c2cc3c(cc2O)OCO3)C1
InChIKey: VTGNCFGOLALHFJ-QFADGXAASA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of human KDM4D expressed in Escherichia coli BL21 (DE3) using biotinylated H3-derived peptide and 2-OG as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by AlphaLISA assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 478.55, ALogP 4, HBA 8, HBD 2, PSA 98.08, QED 0.57
Compound (SMILES): C=CCN1C(=O)[C@@]2(N[C@@H](C(F)(F)F)[C@H](c3ccccc3)[C@H]2c2onc(C)c2[N+](=O)[O-])c2ccccc21
InChIKey: ADAGTWDSSPGHEK-OMXLDXBASA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin) using peptide as substrate incubated for 30 mins by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 498.46, ALogP 4.72, HBA 6, HBD 1, PSA 101.51, QED 0.31
Compound (SMILES): CN1CCC(Nc2ccc3[nH]nc(-c4cnn(C)c4)c3c2)CC1
InChIKey: IEAZRMHTWFXGDO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) using 5'FAM labeled KKKKEEIYFFF-NH2 peptide as substrate incubated for 1.5 hrs
Measurement: IC50 = 207000 nM (pChEMBL 3.680000066757202)
Descriptors: MW 310.41, ALogP 2.47, HBA 5, HBD 2, PSA 61.77, QED 0.78
Compound (SMILES): CCCCCCCCC/C=C/CCCCCCCC(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: UZZUAFVZKKJSSL-VEJRGLATSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3 catalytic subunit by fluorometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 612.88, ALogP 3.78, HBA 6, HBD 8, PSA 186.5, QED 0.02
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: QSRVQCMYJZKFHJ-DNRKLUKYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by stopped-flow assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 332.33, ALogP -2.5, HBA 7, HBD 5, PSA 159.18, QED 0.41
Compound (SMILES): COC[C@@H](O)CNC(=O)c1cccc2c1CCN2c1cc(Cc2ccc(OC)c(F)c2)ccn1
InChIKey: ZXKUDAQFHLHSTB-IBGZPJMESA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 465.53, ALogP 3.25, HBA 6, HBD 2, PSA 83.92, QED 0.5
Compound (SMILES): CCCCC1(c2cc(O)c3cc(C)c(=O)oc3c2)CCCCC1
InChIKey: OXGIDMVFIFMGAK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 314.43, ALogP 5.2, HBA 3, HBD 1, PSA 50.44, QED 0.79
Compound (SMILES): O=C(O)c1cc2cc([N+](=O)[O-])ccc2n1CCCc1ccccc1
InChIKey: BXJHMPCGGVMMRE-UHFFFAOYSA-N
Target: Pannexin-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JIP4
Assay: Inhibition of mouse Panx-1 expressed in Xenopus laevis oocytes assessed as inhibition of membrane current cells held at -60 mV and voltage steps to +60 mV in presence of CBX measured by Whole cell voltage clamp assay relative to control
Measurement: IC50 = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 324.34, ALogP 3.88, HBA 4, HBD 1, PSA 85.37, QED 0.55
Compound (SMILES): c1ccc(/N=C2\CC(c3ccccc3)N2c2ccc3c(c2)OCCO3)cc1
InChIKey: COEXOSVXBILGIF-WCWDXBQESA-N
Target: Class A carbapenemase KPC-2 (SINGLE PROTEIN), Escherichia coli
UniProt: A8DS27
Assay: Inhibition of KPC-2 (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 3 mins by spectrophotometric analysis
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 356.43, ALogP 5.14, HBA 3, HBD 0, PSA 34.06, QED 0.65
Compound (SMILES): CCOC(=O)C1=C(CN2CCC3(CC2)OCCO3)NC(c2nccs2)=NC1c1ccc(F)cc1Br
InChIKey: WYOBGYLEVKVPEU-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of capsid protein in HBV infected in human HepDES19 cells assessed as inhibition of viral replication incubated for 3 days by strand preferential qPCR analysis
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 565.46, ALogP 3.79, HBA 9, HBD 1, PSA 85.28, QED 0.53
Compound (SMILES): CCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CCc1cc(OC)c(O)cc1OC)S(=O)(=O)c1ccc(OC)cc1
InChIKey: QXXQWIDOJKUBHN-XTEPFMGCSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 NL4-3 reverse transcriptase using random mRNA as template and GADPH as primer measured at 42 degreeC for 5 mins, 95 degreeC for 10sec and 60 degreeC for 60 sec by qRT-PCR analysis
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 600.73, ALogP 3.54, HBA 8, HBD 3, PSA 134.63, QED 0.23
Compound (SMILES): CCCCC1(c2cc(O)c3cc(-c4ccccc4O)c(=O)oc3c2)CCCC1
InChIKey: YZFLRYDYOSBGGE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 378.47, ALogP 5.87, HBA 4, HBD 2, PSA 70.67, QED 0.54
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1ccccc1Nc1ccc2nccnc2c1
InChIKey: COINSNBPCJTZAK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 assessed as fluorescence by microplate reader
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 407.48, ALogP 4.83, HBA 4, HBD 3, PSA 82.7, QED 0.38
Compound (SMILES): C[C@@H](NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4cc(F)c(F)cc43)C[C@@H]21
InChIKey: CAPFNEJTKCIVRA-IDJJVQAESA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 415.87, ALogP 4.98, HBA 3, HBD 1, PSA 46.92, QED 0.65
Compound (SMILES): COc1cccc(-c2nnc(SCC(=O)Nc3ccc(F)cc3)o2)c1
InChIKey: OWEIVLJCTKVRRM-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 359.38, ALogP 3.62, HBA 6, HBD 1, PSA 77.25, QED 0.68
Compound (SMILES): COc1ccc(Cc2ccnc(N3CCc4c(C(=O)NCCO)cccc43)c2)cc1F
InChIKey: MIVUXWAPZKPWDW-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 3.11 nM (pChEMBL 8.510000228881836)
Descriptors: MW 421.47, ALogP 3.24, HBA 5, HBD 2, PSA 74.69, QED 0.61
Compound (SMILES): CC(=O)c1c(N2CCOCC2)c2ccc(Nc3nccc(-c4cccc5cc[nH]c45)n3)cc2oc1=O
InChIKey: MHOTWRIRWZFVHQ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/cyclin-T1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 2 hrs by [gamma-33P]-ATP assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 481.51, ALogP 4.51, HBA 8, HBD 2, PSA 113.35, QED 0.28