lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H]1CSCc2cccc(c2)CSC[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC1=O)[C@@H](C)CC
InChIKey: JSAKPBJGVYWJKB-HZNAZCQZSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of HIV1 gp41-induced cell-cell fusion between viral envelope expressing human HL2/3 cells to CD4/CCR5 receptor expressing TZM-bl cells after 6 hrs by luciferase assay
Measurement: EC50 = 123.2 nM (pChEMBL 6.909999847412109)
Descriptors: MW 2673.12
Compound (SMILES): CN(C(=O)CNC(=O)c1cc2ccccc2o1)C1CCS(=O)(=O)CC1
InChIKey: ONLHQOPIRBJQPJ-UHFFFAOYSA-N
Target: Krueppel-like factor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13887
Assay: Inhibition of KLF5 promoter activity in human DLD1 cells by luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.42, ALogP 1.2, HBA 5, HBD 1, PSA 96.69, QED 0.88
Compound (SMILES): COc1cc(Nc2ncnc3cc(-c4ccc(Cl)cc4)sc23)cc(OC)c1OC
InChIKey: ZDTQFKXHUGREPC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) by bioluminescent ADP-glo kinase assay
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 427.91, ALogP 5.78, HBA 7, HBD 1, PSA 65.5, QED 0.42
Compound (SMILES): c1ccc(CN(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)c2nc3ccccc3o2)cc1
InChIKey: ZWJASUOCICKQSR-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Inhibition of chemR23 in human CAL1 cells assessed as reduction in chemerin-induced intracellular calcium ion concentration preincubated for 45 mins followed by chemerin addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.53, ALogP 5.88, HBA 6, HBD 1, PSA 83.73, QED 0.32
Compound (SMILES): CN(C)c1nc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc(Nc2ccccc2)n1
InChIKey: WVUNXAMHZFCUJQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 196.8 nM (pChEMBL 6.710000038146973)
Descriptors: MW 428.48, ALogP 1.97, HBA 8, HBD 4, PSA 155.23, QED 0.46
Compound (SMILES): CC1CN(S(=O)(=O)c2ccccc2C(F)(F)F)C(C)CN1C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)[C@H](F)C[C@@H]32)C1
InChIKey: MJOSOKIKICFIQC-BLOJTZQWSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3 (unknown origin) expressed in human LNCAP cells assessed as reduction in [14C]-testosterone formation from [14C]-4-androstene-3,17-dione measured after 1 hr
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 642.8, ALogP 6.08, HBA 5, HBD 1, PSA 77.92, QED 0.4
Compound (SMILES): Cc1ccc(C[C@@H]2NC(=O)CCCSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CO)CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc3cccs3)NC2=O)cc1
InChIKey: WHMLPNFMBZYKCE-VFQJFNODSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR stably expressed in CHOK1 cells by NFAT-luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 956.21, ALogP -0.94, HBA 12, HBD 11, PSA 320.13, QED 0.06
Compound (SMILES): O=C(CCNC[C@H]1CC2(CCNCC2)CO1)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2
InChIKey: GOODRSUVERXPGO-MRXNPFEDSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 512.71, ALogP 3.14, HBA 9, HBD 4, PSA 100.2, QED 0.36
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(CNc3ccc(-c4nc5cc(CC(=O)NC(C)C(=O)O)ccc5[nH]4)cc3F)cc2)cc1Br
InChIKey: LCGXUARQPGJRSA-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant HPSE GS3 (unknown origin) using fondaparinux as substrate incubated for 3 hrs in absence of light by WST1 based colorimetry
Measurement: IC50 = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 674.53, ALogP 6.14, HBA 6, HBD 5, PSA 145.44, QED 0.11
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC=C2n1cnc2ccccc21
InChIKey: CBTDQYIKIJKOJN-HSGJQSDISA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of CYP17 (unknown origin)
Measurement: IC50 = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 370.5, ALogP 5.75, HBA 3, HBD 1, PSA 38.05, QED 0.59
Compound (SMILES): Cn1cc(O)c(=O)cc1CO
InChIKey: XATJWQRIODISIG-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 155.15, ALogP -0.42, HBA 4, HBD 2, PSA 62.46, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)Nc2nc(N)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1
InChIKey: MOOTZKDQBFJRFX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 312.6 nM (pChEMBL 6.5)
Descriptors: MW 387.43, ALogP 1.45, HBA 7, HBD 4, PSA 158.02, QED 0.53
Compound (SMILES): COc1cccc(OC)c1-n1cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn1
InChIKey: FCUBHAZZUHVYSN-ZDUSSCGKSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsomal APN using L-Leu-p-nitroanilide as substrate after 30 mins
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 406.44, ALogP 1, HBA 8, HBD 4, PSA 139.63, QED 0.36
Compound (SMILES): CC(C)(C)c1cccc(-c2ccc(C(=O)O)cc2)c1
InChIKey: JIHQMQMGCUONBM-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at Gal4-LBD fused RXRbeta (unknown origin) expressed in HEK293T cells after 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 254.33, ALogP 4.35, HBA 1, HBD 1, PSA 37.3, QED 0.86
Compound (SMILES): Fc1ccc(CO[C@@H](CCc2ccc(Cl)cc2)Cn2ccnc2)cc1
InChIKey: NHQIJMCHPLEILJ-FQEVSTJZSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of Sprague-Dawley rat spleen microsome HO-1 preincubated for 10 mins followed by beta-NADPH addition and measured after 15 mins by gas chromatography
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 358.84, ALogP 4.89, HBA 3, HBD 0, PSA 27.05, QED 0.57
Compound (SMILES): Cc1ccc([C@H](c2ccccc2)[S@@+]([O-])Cc2cncs2)cc1
InChIKey: WMJNCYWJEPGMOC-AVRDEDQJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of wild type human dopamine transporter expressed in HEK293 cells assessed as inhibition of [3H]dopamine reuptake preincubated for 5 mins followed by [3H]dopamine addition and measured after 1 min by liquid scintillation analysis
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 327.47, ALogP 4.49, HBA 3, HBD 0, PSA 35.95, QED 0.65
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)n1)[C@@H](CC)N(O)C=O
InChIKey: KFBDQIOTPLUBLR-DCEDVJGZSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 643.69, ALogP 2.43, HBA 9, HBD 6, PSA 224.56, QED 0.04
Compound (SMILES): Cc1cc(C(CC(=O)O)c2ccc3c(c2)nnn3C)ccc1Cl
InChIKey: KAYDCNXQTQFWMU-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Displacement of 5'-TAMRA-labelled NRF2 peptide from human N-terminal His6-tagged KEAP1 Kelch domain (321 to 609 residues) expressed in baculovirus infected Sf9 insect cells by fluorescence polarization assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 329.79, ALogP 3.54, HBA 4, HBD 1, PSA 68.01, QED 0.79
Compound (SMILES): O=C([O-])C1CCN(c2ncc3c(NCc4ccc5c(c4)OCO5)c(Cl)ccc3n2)CC1.[Na+]
InChIKey: XWNFBLFXLFUAST-UHFFFAOYSA-M
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 440.89, ALogP 3.93, HBA 7, HBD 2, PSA 96.81, QED 0.62
Compound (SMILES): CC(=O)N[C@@H]1CC(=O)[C@@]2(C)CC[C@@H]3c4ccc(OCCCN5CCC[C@H]5C)cc4CC[C@H]3[C@H]12
InChIKey: FFQHMZDWSCNBIH-RQPJWTHUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]methyl- N-alpha methylhistamine dihydrochloride from human recombinant H3 receptor expressed in CHOK1 cells measured after 30 mins by liquid scintillation counter method
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 452.64, ALogP 4.48, HBA 4, HBD 1, PSA 58.64, QED 0.65
Compound (SMILES): O=C(O)CCn1[se]c2ccccc2c1=O
InChIKey: FSGQFSVVMZXOLX-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 Main protease using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 peptide as substrate by fluorescence based analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 270.15
Compound (SMILES): COc1cc(Nc2ccccc2C(=O)O)c2ccccc2c1
InChIKey: PTOBLZWWTONUKU-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Non-competitive inhibition of N-terminal His6-tagged human CDC25B (377 to 550 residues) expressed in Escherichia coli BL21(DE3) cells using OMFP as substrate by double reciprocal Lineweaver-Burk plot analysis
Measurement: Ki = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 293.32, ALogP 4.29, HBA 3, HBD 2, PSA 58.56, QED 0.75
Compound (SMILES): COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3ccncc3)cc1OCCN(C)C)CO2
InChIKey: MGSFSBWPBXVAEQ-NRFANRHFSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) using STK2 as substrate measured after 4 hrs by HTRF assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 447.54, ALogP 3.89, HBA 6, HBD 1, PSA 72.92, QED 0.56
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](N1CC[C@@H](c3cccc(Cl)c3)OC1=O)c1nc-2c[nH]1
InChIKey: ZRELHZVMHRERCT-KOAGWOQNSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of activated human coagulation factor 11 using pyroGlu-Pro-Arg-pNA as substrate incubated for 10 to 120 mins by spectrofluorometric method
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 550.02, ALogP 6.21, HBA 6, HBD 3, PSA 125.65, QED 0.33
Compound (SMILES): COc1cccc(CN2CC=C(c3c[nH]c4ccccc34)CC2)c1
InChIKey: ALKXNIXXISSQFE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human D2S receptor expressed in CHOK1 cell membranes measured after 120 mins
Measurement: Ki = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 318.42, ALogP 4.47, HBA 2, HBD 1, PSA 28.26, QED 0.77
Compound (SMILES): C=CCc1cccc(/C=N/NC(=O)[C@@H](NC(=O)[C@@H]2CC[C@@H]3CC[C@H](CCNC(=O)c4ccccc4)[C@H](NC(=O)[C@H](CC)NC)C(=O)N32)c2ccccc2)c1O
InChIKey: NFZCUKCYVLOVIA-SZCHVDSXSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of FITC-Smac from human recombinant His-tagged XIAP BIR3 domain (241 to 356 residues) expressed in Escherichia coli BL21(DE3) cells after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 749.91, ALogP 3.5, HBA 8, HBD 6, PSA 181.33, QED 0.07
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1[C@H](O)[C@@H](OC)[C@H](O)C3=CCN(C2)[C@H]31
InChIKey: OHZXJDOKMFHAFO-PNKHAZJDSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition measured after 2 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.38, ALogP 0.66, HBA 6, HBD 2, PSA 71.39, QED 0.79
Compound (SMILES): CC1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)c2cccc(OC(F)(F)F)c2)C1=O
InChIKey: DQKWYFWPUQGNCV-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis DprE1 expressed in Escherichia coli BL21(DE3) cells
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 417.34, ALogP 3.11, HBA 5, HBD 1, PSA 99.5, QED 0.6
Compound (SMILES): COc1ccc(CNC(=O)c2cc3c(C)c(C)nnc3s2)cc1F
InChIKey: FXDUSWBDPIMBAF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of Gqi5-fused human M4 AChR assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 345.4, ALogP 3.39, HBA 5, HBD 1, PSA 64.11, QED 0.79
Compound (SMILES): Oc1cccc(-c2nnc3ccc(-c4ccc[nH]4)cn23)c1
InChIKey: UMCZGNUDKMWYIY-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by colorimetric assay
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 276.3, ALogP 3.1, HBA 4, HBD 2, PSA 66.21, QED 0.59
Compound (SMILES): O=C(c1ccc(F)cc1)N1CC(COc2ccc(Br)cc2)(C(=O)O)C1
InChIKey: KBYIQQODUSXDFL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Affinity Biochemical interaction (Enzymatic inhibition assay) EUB0000342a PTGER2
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 408.22, ALogP 3.19, HBA 3, HBD 1, PSA 66.84, QED 0.83
Compound (SMILES): CC(C)Oc1cc([C@@](Cc2ccccc2)(NCC(O)C(O)(C(F)(F)F)C(F)(F)F)c2cc(F)cc(OC(F)(F)C(F)F)c2)ccc1F
InChIKey: PEZNRHPWKBCSLM-JUERFOTFSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP assessed as reduction in [3H]CE/HDL transfer incubated for 4 hrs by scintillation proximity assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 693.53, ALogP 7.28, HBA 5, HBD 3, PSA 70.95, QED 0.16
Compound (SMILES): CCOP(=O)(Nc1cc(-c2ccccc2)sc1C(=O)O)C1CCC(C)CC1
InChIKey: PERWXTGSISIBKA-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (strain HC-J4) (HCV)
UniProt: O92972
Assay: Inhibition of HCV genotype 1b J4 NS5B RNA dependent RNA polymerase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.47, ALogP 6.33, HBA 4, HBD 2, PSA 75.63, QED 0.52
Compound (SMILES): NCc1ccc(S(=O)(=O)c2ccccc2Br)s1
InChIKey: WKWHYWXFLOIUNL-UHFFFAOYSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P45845
Assay: LOX Enzyme Activity Assay : LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 332.24, ALogP 2.8, HBA 4, HBD 1, PSA 60.16, QED 0.94
Compound (SMILES): Cn1nc(-c2ccc(F)cc2)cc1C(=O)N[C@H](CO)c1ccc(S(=O)(=O)CC(=O)O)cc1
InChIKey: DAVTXUXSQLVENA-GOSISDBHSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 461.47, ALogP 1.55, HBA 7, HBD 3, PSA 138.59, QED 0.46
Compound (SMILES): CC1=CC[C@@]2([C@H](O)C1)[C@@H](C(=O)O)CC[C@H]2C(C)C
InChIKey: FXYBBASEDHOEBZ-JLNYLFASSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal MKHQHQHQHQHQHQQPL-tagged 11beta-HSD1 C272S mutant (unknown origin) expressed in Escherichia coli BL21 (DE3) using cortisol as substrate measured for 1 hr in presence of NADPH by fluorescence assay
Measurement: IC50 = 55100 nM (pChEMBL 4.260000228881836)
Descriptors: MW 252.35, ALogP 2.84, HBA 2, HBD 2, PSA 57.53, QED 0.74
Compound (SMILES): CCOc1nccc2[nH]nc(C)c12
InChIKey: OERZHHDOKLCGJB-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant catalytic domain (970 to 2527 residues) expressed in baculovirus expression system by radiometric assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 177.21, ALogP 1.67, HBA 3, HBD 1, PSA 50.8, QED 0.76
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)N)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)O
InChIKey: FCJFVGVCANSCFJ-KETCVZDTSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of 5-FAM-labeled NBM131 from human PPARgamma ligand binding domain expressed in human HepG2 cells by fluorescence polarization assay
Measurement: Kd = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 2150.47
Compound (SMILES): CCOC(=O)/C(=N/Nc1c(F)cccc1F)C(=O)c1cc(C)nn1CC
InChIKey: FBHFSAFVJHVVAN-RCCKNPSSSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 364.35, ALogP 2.7, HBA 7, HBD 1, PSA 85.58, QED 0.27
Compound (SMILES): O=C(CCc1ccc(O)cc1)c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: UAFIADONBJJDTB-YMQHIKHWSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of SGLT1 (unknown origin)
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 404.42, ALogP 0.39, HBA 8, HBD 5, PSA 136.68, QED 0.42
Compound (SMILES): Cc1ccc2oc(-c3ccc(OCCCCc4cn(CCN(CCOc5ccc(-c6cc(=O)c7ccccc7o6)cc5)Cc5ccccc5)nn4)cc3)cc(=O)c2c1
InChIKey: DCSFLKGBUGEIHI-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 69.5 nM (pChEMBL 7.159999847412109)
Descriptors: MW 772.9, ALogP 9.12, HBA 10, HBD 0, PSA 112.83, QED 0.08
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(C3CCCCC3)nc2cc1C#CCN1CCCC1=O
InChIKey: YTZXLVDHUCDBOG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of N-terminal GST tagged human recombinant EHMT2 (785 to 1210 residues) expressed in baculovirus infected Sf9 insect cells assessed as reduction in conversion of SAH to AMP using histone H3 as substrate and SAH as cosubstrate incubated for 30 mins by AMP Glo detection assay
Measurement: IC50 = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 503.69, ALogP 4.94, HBA 6, HBD 1, PSA 70.59, QED 0.56
Compound (SMILES): O=C(CSc1nnc(Cn2c(=O)oc3ccccc32)n1CCCc1ccccc1)NC1CCCC1
InChIKey: XUEBZLIPXXPWPZ-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Displacement of N-terminal biotinylated-BRC4 from recombinant human Rad51 expressed in Escherichia coli by ELISA
Measurement: EC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 491.62, ALogP 4.02, HBA 8, HBD 1, PSA 94.95, QED 0.34
Compound (SMILES): CN(C)CC(=O)N1CCC(n2cc(-c3ccc(Cl)c(NC(=O)c4coc(N)n4)c3)cn2)CC1
InChIKey: LCXGOCLJMHCEKC-UHFFFAOYSA-N
Target: Bifunctional phosphoribosylaminoimidazole carboxylase/phosphoribosylaminoimidazole succinocarboxamide synthetase (SINGLE PROTEIN), Homo sapiens
UniProt: P22234
Assay: Inhibition of wild type full length human PAICS using CAIR as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by ADP2 tracer-based fluorescence assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 471.95, ALogP 2.75, HBA 8, HBD 2, PSA 122.52, QED 0.57
Compound (SMILES): Cl.O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc2ccsc2c1
InChIKey: DZWYNQBCTMNHRG-HBJKKLOVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-Naloxone from mouse mu opioid receptor expressed in CHO cells incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 502.64, ALogP 3.97, HBA 6, HBD 3, PSA 82.03, QED 0.5
Compound (SMILES): Cc1ncccc1Oc1sc(C(N)=O)c2c1-c1c(cnn1C)CC2
InChIKey: IUIDISNVIBKQQL-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Displacement of Kinase tracer 236 from recombinant full-length human N-terminal GST-fused CDK8 (1 to 464 residues)/cyclin C (1 to 283 residues) expressed in baculovirus expression system after 60 mins by TR-FRET assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 340.41, ALogP 2.84, HBA 6, HBD 1, PSA 83.03, QED 0.79
Compound (SMILES): N[C@@H]1[C@H]2CC[C@H](C2)[C@H]1c1ccc(Cl)nc1
InChIKey: NKHNTAYDCXZLFL-UFGYURQFSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]-methyllycaconitine from alpha7* nAChR in rat brain P2 membranes after 2.5 hrs by liquid scintillation spectrometry
Measurement: Ki = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 222.72, ALogP 2.58, HBA 2, HBD 1, PSA 38.91, QED 0.74
Compound (SMILES): Cc1sc(C(=O)N[C@@H]2[C@H](N)CCCC2(F)F)cc1-c1cnn2cc(Cl)cnc12
InChIKey: NGFGTMFVWSDFPS-UKRRQHHQSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of full-length recombinant human GST-tagged MARK3 expressed in baculovirus expression system using biotinylated-Cdc25C peptide substrate measured after 2 hrs by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 425.89, ALogP 3.66, HBA 6, HBD 2, PSA 85.31, QED 0.67
Compound (SMILES): O=C(O)C(=O)O.c1ccc(-c2ccc(OCCCCCCN3CCCCCC3)cc2)cc1
InChIKey: RZQYVYNDFHUCMS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant full length H3R expressed in HEK293 cell membranes incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 351.53, ALogP 6.17, HBA 2, HBD 0, PSA 12.47, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(O)C(=O)N1CCc2ccccc2C1
InChIKey: QAYHPWIHWJGUTA-WDJCGXDUSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20S proteosome beta 1 purified from human HCT116 cells using Z-LLE-AMC as substrate incubated for 30 to 120 mins by fluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 636.83, ALogP 4.34, HBA 6, HBD 4, PSA 137.07, QED 0.23
Compound (SMILES): CC1(c2ccc(S(N)(=O)=O)cc2)NC(=O)N(CC(=O)c2cccs2)C1=O
InChIKey: DHUYVRGGLCORSM-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis DprE1 expressed in Escherichia coli BL21(DE3) cells
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 393.45, ALogP 1.05, HBA 6, HBD 2, PSA 126.64, QED 0.58
Compound (SMILES): O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccccc3C(F)(F)F)c2)s1)c1cc(F)c(F)c(O)c1F
InChIKey: MMECSDRIPCDVPA-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as substrate in presence of NAD+ by radio-HPLC analysis
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 557.49, ALogP 6.59, HBA 5, HBD 2, PSA 83.47, QED 0.16
Compound (SMILES): COc1nc(N[C@@H](C)c2cc3cc(Cl)c(OCC4CC4)cc3[nH]c2=O)ncc1C#N
InChIKey: IIDYGTPVIWYOGU-NSHDSACASA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human Myc-DDK-tagged IDH1 R132H mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketoglutarate substrate and NADPH addition after 45 mins by diaphorase and resazurin dye based assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 425.88, ALogP 3.81, HBA 7, HBD 2, PSA 112.92, QED 0.59
Compound (SMILES): COc1cccc(-c2nn3cnnc3s2)c1OC
InChIKey: PDIOOEXWGHUOQB-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), JC polyomavirus
UniProt: P03072
Assay: Inhibition of helicase activity of JC polyomavirus LTAg (E264 to D628 residues) expressed in Escherichia coli using Cy5/BHQ3 dsDNA pre-incubated for 20 mins and measured after 120 to 180 mins by fluorescence based assay
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 262.29, ALogP 1.87, HBA 7, HBD 0, PSA 61.54, QED 0.72
Compound (SMILES): COP(C)(=O)NCCNc1nonc1/C(=N/O)Nc1cccc(Br)c1
InChIKey: ZSMFRVXLUQEKDR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using L-tryptophan as substrate incubated for 48 hrs
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 433.2, ALogP 2.55, HBA 8, HBD 4, PSA 133.9, QED 0.12
Compound (SMILES): Cc1c(C(=O)N2CCN(c3ccc(C#N)cn3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: OFYUIYIPXAHSMW-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 429.44, ALogP 0.75, HBA 9, HBD 1, PSA 128.21, QED 0.51
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(C(=O)N[C@@H]2CNCC[C@@H]2c2ccc(F)c(F)c2)oc1Cl
InChIKey: CZIVUSJISIAXJB-BDJLRTHQSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1 expressed in Escherichia coli using STK Substrate 2-biotin as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 455.29, ALogP 4.14, HBA 5, HBD 2, PSA 72.09, QED 0.62
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1onc(-c3cccc(Cl)c3F)c1C)c1cc-2ccn1
InChIKey: XMYMNYSZSIQFNZ-MWTRTKDXSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human activated factor XI using pyro-Glu-Pro-Arg-pNA as substrate by spectrophotometry
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 606.05, ALogP 6.91, HBA 7, HBD 3, PSA 135.45, QED 0.23
Compound (SMILES): C=CCC12OCC3CC(C=C4C(=O)c5ccccc5OC431)C2=O
InChIKey: XXEGDAJKQJAIGL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of 6x-His tagged human recombinant full length Hsp90alpha ATPase preincubated for 0.5 hrs followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 28030 nM (pChEMBL 4.550000190734863)
Descriptors: MW 308.33, ALogP 2.49, HBA 4, HBD 0, PSA 52.6, QED 0.79
Compound (SMILES): O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1
InChIKey: UHJCOKBUMCCUPH-IRXDYDNUSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibition of recombinant porcine brain PREP expressed in Escherichia coli assessed as formation of 7-amido-4-methylcoumarin using Suc-Gly-Pro-amido-4-methylcoumarin as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluorometric assay
Measurement: IC50 = 3626 nM (pChEMBL 5.440000057220459)
Descriptors: MW 358.44, ALogP 2.08, HBA 3, HBD 1, PSA 77.92, QED 0.84
Compound (SMILES): CCCCCCCCCCCCCC(CC1=CC(=O)C=C(OC)C1=O)OC(C)=O
InChIKey: CVZNKLNAHBTINT-UHFFFAOYSA-N
Target: Glutaminase liver isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UI32
Assay: Inhibition of GLS2 (unknown origin)
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 406.56, ALogP 5.62, HBA 5, HBD 0, PSA 69.67, QED 0.19
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)NC(=O)c3ccc(Cl)c(Cl)c3)cc2)n1
InChIKey: CINPUDXKJJTQCS-UHFFFAOYSA-N
Target: Phosphatidylcholine transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKL6
Assay: Inhibition of N-terminal His-tagged human PC-TP expressed in Escherichia coli using NBD-PC and donor and acceptor small unilamellar vesicles by fluorescence quench assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 494.36, ALogP 4.16, HBA 6, HBD 3, PSA 130.15, QED 0.49
Compound (SMILES): Cc1ccc(C)c(NC(=O)Nc2nnc(SCc3cc(=O)n4ccccc4n3)s2)c1
InChIKey: ISCKCAPSTIOKTL-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of His-tagged recombinant human ATP-activated TRKA kinase domain (441 to 796 residues) expressed in baculovirus expression system preincubated with enzyme/ATP mixture for 20 mins followed by TK substrate-biotin addition followed by further incubation for 15 mins in presence of ATP by HTRF assay
Measurement: IC50 = 65.4 nM (pChEMBL 7.179999828338623)
Descriptors: MW 438.54, ALogP 4.1, HBA 8, HBD 2, PSA 101.28, QED 0.36
Compound (SMILES): O=C(O)c1ccc(Nc2nc(-c3ccc4sccc4c3)cs2)cc1
InChIKey: HGWOFJVGHNLNGG-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant human GST-tagged CK2alpha in presence of ATP by radiometric kinase assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 352.44, ALogP 5.47, HBA 5, HBD 2, PSA 62.22, QED 0.51
Compound (SMILES): O=C1NCc2c1cccc2-c1ccc(O)cc1
InChIKey: JCZDSQDDUGTBDC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 225.25, ALogP 2.3, HBA 2, HBD 2, PSA 49.33, QED 0.78
Compound (SMILES): COc1ccc2nc3c(c(NCCCCCCCCN(CC(=O)Nc4ccc5ccccc5c4)C(=O)/C=C/c4ccc(O)c(OC)c4)c2c1)CCCC3
InChIKey: CIMNCRAYKQYYMB-HKOYGPOVSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum butyrylcholinesterase using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 68.2 nM (pChEMBL 7.170000076293945)
Descriptors: MW 714.91, ALogP 8.92, HBA 7, HBD 3, PSA 113.02, QED 0.07
Compound (SMILES): Cc1nc(-n2ccc(C(=O)N3CCC(C(F)(F)F)CC3)n2)cc(=O)[nH]1
InChIKey: AZEQBMXYRBELJQ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 355.32, ALogP 1.68, HBA 5, HBD 1, PSA 83.88, QED 0.89
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c2cccc3c2n(c1=O)C(c1ccc(C(F)(F)F)nc1)CO3
InChIKey: HCEPLKRFRYQEBZ-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of recombinant human HIF-PHD3 expressed in baculovirus-infected Sf9 cells using biotin labelled DLDLEMLAPYIPMDDDFQL and 2-oxoglutarate as substrates preincubated for 30 mins followed by substrates addition and measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 449.34, ALogP 1.92, HBA 7, HBD 3, PSA 130.75, QED 0.55
Compound (SMILES): Cc1c(OCc2ccc(F)cc2)cccc1C(=O)C1=C(O)CCCC1=O
InChIKey: RRIUOIHTVJPCNI-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of human recombinant HPPD expressed in Escherichia coli BL21 (DE3) assessed as effect on maleylacetoacetate formation incubated for 10 mins by human HGD coupled enzyme assay
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 354.38, ALogP 4.46, HBA 4, HBD 1, PSA 63.6, QED 0.64
Compound (SMILES): Nc1nc2[nH]c(CCNC(=O)c3ccc(C(=O)NCc4ccncc4)cc3)cc2c(=O)[nH]1
InChIKey: ZPSXAGDNGSNYOS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR using dihydrofolic acid as substrate in presence of NADPH after 15 mins by microplate reader analysis
Measurement: IC50 = 48.95 nM (pChEMBL 7.309999942779541)
Descriptors: MW 431.46, ALogP 1.13, HBA 6, HBD 5, PSA 158.65, QED 0.29
Compound (SMILES): CCOc1cccc2cc(-c3ccc(OC)c(OC)c3)c(=O)oc12
InChIKey: BSBXLVLZEWGUGJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 326.35, ALogP 3.88, HBA 5, HBD 0, PSA 57.9, QED 0.67
Compound (SMILES): COc1cc(C)c2[nH]c(=O)c3ccccc3c2c1-c1ccc([C@@H](C)N)cc1
InChIKey: BWZKFGPGMOSNJU-CQSZACIVSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of human TOPK using MBP as substrate after 2 hrs in presence of [gamma-33P]-ATP by filter-binding method
Measurement: IC50 = 142.5 nM (pChEMBL 6.849999904632568)
Descriptors: MW 358.44, ALogP 4.69, HBA 3, HBD 2, PSA 68.11, QED 0.52
Compound (SMILES): O=C(NC1Cc2ccccc2C1)c1ccc(NC(=O)c2sc3ccccc3c2Cl)c(C(=O)O)c1
InChIKey: AANZMTDDZIHXMS-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 490.97, ALogP 5.4, HBA 4, HBD 3, PSA 95.5, QED 0.35
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@@H](O)[C@@H](CO)O[C@]2(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)O[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](OCCCCCCN=[N+]=[N-])O[C@@H]3CO)[C@@H]2O)(C(=O)O)C[C@@H]1O
InChIKey: ZHNUSIGDZXAERC-HODYMDDLSA-N
Target: Sialic acid-binding Ig-like lectin 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y286
Assay: Binding affinity to recombinant human Fc-fused siglec-7 after 1 hr by fluorescence based glycan microarray analysis
Measurement: Kd = 32.7 nM (pChEMBL 7.489999771118164)
Descriptors: MW 1049.98
Compound (SMILES): O=C(O)c1ccc(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)cc1NC(=O)c1sc2ccccc2c1Cl
InChIKey: WGUZDRSCNWJIIJ-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 569.47, ALogP 6.28, HBA 5, HBD 3, PSA 106.94, QED 0.26
Compound (SMILES): Cc1cc(OCCCC(=O)Nc2ncc(Cl)s2)ccc1Cl
InChIKey: PFQYNYXEUOGYNE-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Activation of Tat-mediated HIV1 transcription in HEK293- FlpIn-FM cells harboring LTR driven CBR reporter co-expressing CMV driven CBG reporter assessed as LTR-driven gene expression incubated for 48 hr using Chroma-Glo substrate by luciferase dual reporter cellular assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 345.25, ALogP 4.56, HBA 4, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): CS(=O)(=O)c1cc(-c2ccccc2)cc(S(=O)(=O)c2cc(F)c(CN)s2)c1
InChIKey: RISGJWHZGCNANC-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: LOXL2 Enzyme Activity Assay (b): LOXL2 batch is obtained from R&D systems/Bio-techne. Incubate for 1 hour at room temp on a plate shaker.
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 425.53, ALogP 3.25, HBA 6, HBD 1, PSA 94.3, QED 0.68
Compound (SMILES): COC(=O)c1ccc(-n2cc(O)c(=O)cc2C)cc1
InChIKey: KXOAJSCIBMGLDG-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 259.26, ALogP 1.64, HBA 5, HBD 1, PSA 68.53, QED 0.83
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1cnccn1)C(=O)C(F)(F)F
InChIKey: UKDDOINOUXGTFP-RJXYDRFNSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 5.11 nM (pChEMBL 8.289999961853027)
Descriptors: MW 660.09, ALogP 3.93, HBA 7, HBD 2, PSA 130.59, QED 0.3
Compound (SMILES): O=C(O)C(F)(F)F.c1ccc(SCc2cc(OC[C@@H]3CCCN3)no2)cc1
InChIKey: IIDTUERSDFSCCE-YDALLXLXSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-pentazocine from rat brain sigma1 receptor by PDSP assay
Measurement: Ki = 65.4 nM (pChEMBL 7.179999828338623)
Descriptors: MW 290.39, ALogP 3.1, HBA 5, HBD 1, PSA 47.29, QED 0.83
Compound (SMILES): CCCCNc1nc(-c2ccccn2)ncc1OC
InChIKey: IUIZQOCEIORAGL-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 258.32, ALogP 2.76, HBA 5, HBD 1, PSA 59.93, QED 0.81
Compound (SMILES): Cc1nc2sc(C(O)c3cccnc3)c(N)c2c(C)c1Cl
InChIKey: JZNLJFFNNQDKPN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation activity at human M4 receptor expressed in CHO cells co-expressing Gqi5 protein assessed as potentiation of EC20 acetyl choline-induced response by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.82, ALogP 3.63, HBA 5, HBD 2, PSA 72.03, QED 0.76
Compound (SMILES): Nc1ccccc1S(=O)(=O)NCCNC/C=C/c1ccc(-c2cccnc2)cc1
InChIKey: KGHYYLODOFRPEK-HWKANZROSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human N-terminal GST/His6-fused FLT3 ITD mutant (R571 to S993 residues) expressed in Sf9 insect cells assessed as residual activity using ULightTM-TK peptide as substrate incubated for 90 mins under dark condition by FRET assay
Measurement: IC50 = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 408.53, ALogP 2.91, HBA 5, HBD 3, PSA 97.11, QED 0.37
Compound (SMILES): Cc1cc(Cl)c2cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC(=O)OCCO)cc3)n(C)c2c1
InChIKey: MFDBLMCSVAPYHO-LJQANCHMSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 508.98, ALogP 1.91, HBA 8, HBD 3, PSA 134.93, QED 0.38
Compound (SMILES): CCc1c(C(=O)NCc2ccc(S(C)(=O)=O)cc2)sc2nc(C)cc(C)c12
InChIKey: DRLVIOZDENMLQS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of Gqi5-fused human M4 AChR assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 402.54, ALogP 3.81, HBA 5, HBD 1, PSA 76.13, QED 0.7
Compound (SMILES): O=C1N[C@H](c2cccc(C#Cc3ccccc3)n2)[C@@H](c2ccccc2)O1
InChIKey: RMPCVUXFUQSOII-NHCUHLMSSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5A transfected in HEK293 cells assessed as potentiation of L-glutamate-induced calcium release incubated for 10 mins by FLIPR assay
Measurement: EC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 340.38, ALogP 4, HBA 3, HBD 1, PSA 51.22, QED 0.72
Compound (SMILES): CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2Cc3ccccc3CC[C@H]2C2CC2)C1=O
InChIKey: XULAAAMSGNSTKH-NEKDWFFYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin) using histone H3 (1 to 21 residues) as substrate preincubated for 15 mins followed by substrate and [3H]acetyl-CoA addition and measured after 60 mins by scintillation counting analysis
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 502.57, ALogP 3.31, HBA 5, HBD 2, PSA 108.05, QED 0.67
Compound (SMILES): Cc1cc(C)c(-c2cc(NC(=O)CSCC(=O)NC34CC5CC(CC(C5)C3)C4)n(-c3ccccc3)n2)cc1C
InChIKey: NJMLZLFEPYDIKZ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp mediated multidrug resistance in human DU145-TxR cells overexpressing P-gp assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 3 uM after 48 hrs by MTT assay (Rvb = 2120 nM)
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 542.75, ALogP 6.22, HBA 5, HBD 2, PSA 76.02, QED 0.35
Compound (SMILES): C[C@H](NC(=O)c1ncccn1)c1ccc(NC(=O)N2CC(c3cncc(N)c3)C2)cc1
InChIKey: FEMQGGOBZFVXNK-AWEZNQCLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using midazolam as substrate incubated for 40 to 130 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 417.47, ALogP 2.58, HBA 6, HBD 3, PSA 126.13, QED 0.59
Compound (SMILES): Cc1ccc(C(N)=O)cc1NC(=O)c1ccc(-c2ccccc2Cl)s1
InChIKey: KOIBIRQLLMOENW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human His-tagged P38 alpha MAPK (1 to 360 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 370.86, ALogP 4.73, HBA 3, HBD 2, PSA 72.19, QED 0.7
Compound (SMILES): Cc1cc(-c2ccnn2C)cc2c1nnn2-c1cccc(O)c1
InChIKey: VZLDLWCQRSMNGU-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by colorimetric assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 305.34, ALogP 2.84, HBA 6, HBD 1, PSA 68.76, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)N(Cc3ccccc3)c3ccccc32)cc1
InChIKey: SAMDJXWUHVVBRP-GFMRDNFCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 1030.5 nM (pChEMBL 5.989999771118164)
Descriptors: MW 406.47, ALogP 2.7, HBA 5, HBD 2, PSA 104.86, QED 0.64
Compound (SMILES): Nc1nc(-n2ccnc2)c2c3c(sc2n1)CCCC3
InChIKey: YLIZAVXCXWGBNC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA binding from human A1 receptor expressed in CHO cells by radioligand competitive binding assay
Measurement: Ki = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 271.35, ALogP 2.34, HBA 6, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): O=C(NCc1cccc(C(F)(F)F)c1)c1cccc2c1cnn2-c1cccc(F)c1
InChIKey: RXJVLYGMHWFTKP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha-induced calcium flux by Fluo-4 NW or Calcium 4 dye based FLIPR TETRA assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 413.37, ALogP 5.11, HBA 3, HBD 1, PSA 46.92, QED 0.47
Compound (SMILES): [N-]=[N+]=NC[C@H]1O[C@@H](n2c(SCC(=O)NC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)nc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YXVSLXNOHYTKBD-NKHQNCDQSA-N
Target: NAD kinase 1 (SINGLE PROTEIN), Listeria monocytogenes serovar 1/2a (strain ATCC BAA-679 / EGD-e)
UniProt: Q8Y8D7
Assay: Inhibition of Listeria monocytogenes NAD kinase assessed as suppression of reduced NADP formation by yeast glucose-6-phosphate dehydrogenase coupled assay
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 630.61, ALogP -2.41, HBA 19, HBD 7, PSA 316.48, QED 0.04
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)sc1C(N)=O
InChIKey: HPZXWEUZOCTISB-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using casein as substrate in presence of 10 uM [gamma33P] ATP by radioactive assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 408.53, ALogP 3.3, HBA 6, HBD 2, PSA 80.48, QED 0.68
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)[C@@H]4CC[C@H](C(=O)O)C4)cc3)sc2c1
InChIKey: OUAZWUKQRHZQNC-CABCVRRESA-N
Target: Potassium channel subfamily K member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95069
Assay: Activation of recombinant human TREK1 expressed in HEK293T cells assessed as increase in K+ current amplitude by whole cell voltage clamp electrophysiological analysis
Measurement: EC50 = 12810 nM (pChEMBL 4.889999866485596)
Descriptors: MW 380.47, ALogP 4.71, HBA 4, HBD 2, PSA 79.29, QED 0.69