lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NS(=O)(=O)c1ccc(N3CCOCC3)c([N+](=O)[O-])c1)c(C)n2-c1ccc(-c2ccccc2)cc1
InChIKey: LNNSNXSUGGWCTD-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of 5-FAM-Bid-BH3 peptide binding to Bcl2 (unknown origin) pre-incubated for 30 mins followed by further incubation with 5-FAM-Bid-BH3 peptide for 20 mins by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 640.72, ALogP 5.41, HBA 9, HBD 1, PSA 133.01, QED 0.17
Compound (SMILES): O=C1C(=O)N(Cc2ccccc2[N+](=O)[O-])c2ccc(Br)cc21
InChIKey: ZEYPYYXWRIPCET-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 361.15, ALogP 3.09, HBA 4, HBD 0, PSA 80.52, QED 0.48
Compound (SMILES): CC(C)CNc1nc(Nc2ccc3c(c2)NC(=O)COC3(C)C)nc2ccoc12
InChIKey: IEWYJUQFMYFNQJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of C-terminal His-tagged Syk catalytic domain (356 to 635 residues) (unknown origin) using biotin-TYR1 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 395.46, ALogP 4.24, HBA 7, HBD 3, PSA 101.31, QED 0.59
Compound (SMILES): COc1ccccc1CN1CCN(Cc2ccc3cccnc3c2O)CC1
InChIKey: KIPWPJKDRADIRK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate pretreated for 20 mins followed by substrate addition by DTNB reagent based spectrophotometric method
Measurement: IC50 = 5710 nM (pChEMBL 5.239999771118164)
Descriptors: MW 363.46, ALogP 3.27, HBA 5, HBD 1, PSA 48.83, QED 0.75
Compound (SMILES): O=C(NCC(=O)N1C2CCC1CC2)Nc1ccc2cnccc2c1
InChIKey: QSVULMAXJZKPDA-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using C-terminally biotinylated histone H4 as substrate in presence of [3H]S-adenosylmethionine by scintillation proximity assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 324.38, ALogP 2.51, HBA 3, HBD 2, PSA 74.33, QED 0.91
Compound (SMILES): CCC(CC)(c1cc2ccccc2o1)c1c[nH]c2c(NS(C)(=O)=O)cccc12
InChIKey: RAMRCHQTDSBEIW-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-Aldosterone from MR overexpressed in human 293 cells measured after overnight incubation by TopCount method
Measurement: Ki <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 396.51, ALogP 5.39, HBA 3, HBD 2, PSA 75.1, QED 0.46
Compound (SMILES): CC(C)c1ccc(-n2nnnc2C(NCC2CCCCC2)c2c(C(=O)O)[nH]c3cc(Cl)ccc23)cc1
InChIKey: YNOYOVAHFMDVDF-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of 5'--FAM-LTFEHYWAQLTS peptide binding to N-terminal domain human MDM2 (1 to 118 residues) expressed in Escherichia coli BL21(DE3) measured after 15 mins by fluorescence polarization assay
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 507.04, ALogP 5.88, HBA 6, HBD 3, PSA 108.72, QED 0.28
Compound (SMILES): Cc1ccccc1Cc1ccc(N2CC[C@H](c3ccccc3)[C@H]2CC(=O)O)cc1
InChIKey: ZUUJKNIZSUGPRC-JWQCQUIFSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 385.51, ALogP 5.42, HBA 2, HBD 1, PSA 40.54, QED 0.62
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1Cl)c1nc2c(Cl)cc(F)cc2c(=O)n1-c1cc[nH]n1
InChIKey: SAWISWWSHNTVLW-LURJTMIESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 450.26, ALogP 2.68, HBA 9, HBD 4, PSA 153.42, QED 0.37
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cc4cc(Br)ccc4[nH]3)n2n1
InChIKey: QQCCFMCJVKPTMI-ZDUSSCGKSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 400.28, ALogP 3.82, HBA 5, HBD 3, PSA 78.24, QED 0.48
Compound (SMILES): CCC(CC)N1CCC(NC(=O)c2nc3c(C(N)=O)cc(F)cc3[nH]2)CC1
InChIKey: VRAZANPLLZKQMS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 expressed in Escherichia coli BL21(DE3) using histone as substrate measured after 1 hr in presence of biotinylated NAD+ by ELISA
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 375.45, ALogP 2.18, HBA 4, HBD 3, PSA 104.11, QED 0.72
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(CNc2nc3ccc(OCCN4CCOCC4)cc3s2)cc1
InChIKey: TXNBTKDSNILSCX-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant full length human N-terminal GST-tagged Aurora B expressed in baculovirus infected Sf9 cells using myelin basic protein as substrate after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 503.63, ALogP 5.26, HBA 7, HBD 3, PSA 87.75, QED 0.29
Compound (SMILES): COc1cc2c(cc1OC1CCCCC1)CN1C(=O)OCC1C2
InChIKey: CVKLMMOHUCAIIT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D isolated from human U937 cells using [3H]-cAMP incubated for 30 mins
Measurement: IC50 = 13880 nM (pChEMBL 4.860000133514404)
Descriptors: MW 317.39, ALogP 3.28, HBA 4, HBD 0, PSA 48, QED 0.86
Compound (SMILES): O=C(Nc1cccc2c1CCN(C(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)C2C(=O)Nc1ccc(C(=O)O)cc1)NC1CCCC1
InChIKey: CUGKOKRTCSBXOU-XNTDXEJSSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a using pyro-Glu-Pro-Arg-pNA as substrate at 37 degC after 10 to 120 mins by spectrophotometric method
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 655.12, ALogP 4.86, HBA 8, HBD 4, PSA 171.44, QED 0.2
Compound (SMILES): O=C(/C=C/c1cccn(CCCc2ccc3ccccc3c2)c1=O)NO
InChIKey: KYXMKYJAKNUUDF-VAWYXSNFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full-length human HDAC1 using RHKK(Ac) as substrate measured after 2 hrs by fluorescence assay
Measurement: IC50 = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 348.4, ALogP 3.15, HBA 4, HBD 2, PSA 71.33, QED 0.41
Compound (SMILES): O=C(NC[C@H]1OC[C@@](O)(CNC(=O)c2ccc(-c3ccccc3)cc2)[C@@H]1O)c1ccnnc1
InChIKey: WKMSXVYXLRTEGR-LGVFNWMJSA-N
Target: Signal transduction protein TRAP (SINGLE PROTEIN), Staphylococcus aureus (strain Mu50 / ATCC 700699)
UniProt: Q7A2Q4
Assay: Inhibition of methicillin-resistant Staphylococcus aureus Mu50 TRAP assessed as potentiation of vancomycin-induced antibiofilm activity treated for 4 hrs prior to vancomycin addition measured after 20 hrs
Measurement: EC50 = 8540 nM (pChEMBL 5.070000171661377)
Descriptors: MW 448.48, ALogP 0.79, HBA 7, HBD 4, PSA 133.67, QED 0.42
Compound (SMILES): O=C(Cc1ccccc1B(O)O)N1CCC(COc2ccc(C(F)(F)F)cn2)CC1
InChIKey: IUWWHRXHZLAQCG-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of recombinant human HSL expressed in baculovirus infected sf9 insect cells using PNPB as substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 422.21
Compound (SMILES): N#Cc1ccccc1-c1ncc(C(=O)N2CCN(C(=O)c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)C2)o1
InChIKey: XWURDOHZXIKFKI-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-III (SINGLE PROTEIN), Homo sapiens
UniProt: P38919
Assay: Inhibition of MLN51-induced full-length human recombinant His6-tagged eIF4A3 RNA dependent ATPase activity expressed in Escherichia coli BL21(DE3) using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 531.4, ALogP 5.86, HBA 5, HBD 0, PSA 90.44, QED 0.33
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)C4(C(=O)Nc5ccc(Cl)c(Cl)c5)CC4)cc3)c12
InChIKey: DRWYYBMXZJLBHL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) after 60 mins by ADP-Glo assay
Measurement: IC50 = 700.53 nM (pChEMBL 6.159999847412109)
Descriptors: MW 480.36, ALogP 5.48, HBA 4, HBD 4, PSA 112.9, QED 0.28
Compound (SMILES): Cc1nn(-c2ccccc2)c(Oc2ccc(-c3nc4cc(C(=O)O)ccc4[nH]3)cc2)c1[N+](=O)[O-]
InChIKey: QURHGCLYZXQURU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of Chk2 (unknown origin) by ELISA based spectrophotometric analysis
Measurement: IC50 = 48.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 455.43, ALogP 5.12, HBA 7, HBD 2, PSA 136.17, QED 0.27
Compound (SMILES): Cc1ccc2cccc(S)c2n1
InChIKey: DUIAZPVQMPQZSK-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: Inhibition of 26S proteasome regulatory subunit RPN11 deubiquitinating activity in human erythrocytes using Ub4-pepOG protein substrate preincubated for 1 hr followed by substrate addition measured after 80 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 175.26, ALogP 2.83, HBA 2, HBD 1, PSA 12.89, QED 0.61
Compound (SMILES): N#CC[C@H]1[C@@H](O)CC(=O)N1c1ccc(C#N)c(Cl)c1
InChIKey: ZZKIQQDWLFVAHC-RYUDHWBXSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from human AR after 3 hrs
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 275.69, ALogP 1.59, HBA 4, HBD 1, PSA 88.12, QED 0.89
Compound (SMILES): N[C@H]1C[C@@]1(F)c1ccc(F)cc1
InChIKey: JCUGJWBVZNWAIJ-DTWKUNHWSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human His-tagged LSD1 expressed in Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins by Amplex red dye based fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 169.17, ALogP 1.72, HBA 1, HBD 1, PSA 26.02, QED 0.68
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2c[nH]c3c(Nc4ccc(S(C)(=O)=O)cc4F)ncnc23)CC1
InChIKey: PTNZULVESMEULN-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHOK1 cells co-expressing CRE-luciferase incubated for 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 489.57, ALogP 4.36, HBA 7, HBD 2, PSA 117.28, QED 0.56
Compound (SMILES): CNc1cc(C2(C(=O)Nc3cc(C(=O)Nc4ccc(F)cc4)ccc3C)CC2)ncn1
InChIKey: ZZHDOUJQZLPUAM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human N-terminal GST-tagged BRAF catalytic domain (416 to 766 residues) V600E mutant expressed in baculovirus expression system using human His6-tagged MEK1 K97R mutant as substrate pretreated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter binding method
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 419.46, ALogP 3.89, HBA 5, HBD 3, PSA 96.01, QED 0.56
Compound (SMILES): CN1C[C@H](Nc2cnn(C)c(=O)c2Cl)C[C@@H](c2ccccc2)C1
InChIKey: ZJYJXUJUQQPMJB-ZIAGYGMSSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Displacement of GSK3103956A from FLAG-6 His-Halo tagged human PCAF bromodomain (715 to 831 residues) incubated for 30 mins in dark by TR-FRET assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 332.84, ALogP 2.33, HBA 5, HBD 1, PSA 50.16, QED 0.94
Compound (SMILES): CN1C=CN(C2OC(C(F)(F)F)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1
InChIKey: APKHPKVAESWMHG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Inhibition of COX-1 in rat peritoneal macrophages assessed as reduction in [125I]-6-Keto-PGF1alpha production using arachidonic acid as substrate pretreated for 30 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 55600 nM (pChEMBL 4.25)
Descriptors: MW 388.37, ALogP 2.05, HBA 6, HBD 1, PSA 79.11, QED 0.85
Compound (SMILES): O=C(c1cc(C2CCCN2c2cc(F)cc(F)c2)c2oc(N3CCOCC3)cc(=O)c2c1)N1CCC(O)CC1
InChIKey: DZMSQRKMHBUNMX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in PTEN-deficient human MDA-MB-468 cells assessed as decrease in AKT phosphorylation at Ser473 measured after 2 hrs
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 539.58, ALogP 3.85, HBA 7, HBD 1, PSA 86.46, QED 0.54
Compound (SMILES): Cn1c(C(=O)Nc2cccc(CN3CCOCC3)c2COc2ccc(OC3CCNCC3)cc2)cc2sccc21
InChIKey: ZVVDKVJEGXSFFZ-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as substrate incubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 560.72, ALogP 5.03, HBA 8, HBD 2, PSA 76.99, QED 0.3
Compound (SMILES): O=C(Nc1ncc(F)s1)[C@H](CC1CCOCC1)n1ncc2c(S(=O)(=O)C3CC3)cncc21
InChIKey: KUFXUEYIWPFSHN-HNNXBMFYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of full length human C-terminal FLAG-tagged glucokinase (12 to 465 residues) expressed in Escherichia coli DH10b using glucose as substrate after 60 mins in presence of ATP by kinase-glo luminescence assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 479.56, ALogP 2.96, HBA 9, HBD 1, PSA 116.07, QED 0.55
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3CN(c4nc(-c5cccc(Cl)c5)co4)C[C@@H]3C2)c1
InChIKey: HPAIZJXOBPTMJW-KDURUIRLSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in HEK293 cells assessed as inhibition of orexin-induced calcium mobilization after 60 mins by FLIPR assay
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 474.95, ALogP 4.09, HBA 7, HBD 0, PSA 80.29, QED 0.44
Compound (SMILES): CCCCNc1nc(N)nc(C)c1CCCN1CCSCC1
InChIKey: FYANNVWKPWFSAU-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells co-expressing secreted alkaline phosphatase assessed as induction of NF-kappaB/AP-1 promoter activity by measuring increase in secreted alkaline phosphatase level by spectrophotometric method
Measurement: EC50 = 714 nM (pChEMBL 6.150000095367432)
Descriptors: MW 323.51, ALogP 2.56, HBA 6, HBD 2, PSA 67.07, QED 0.72
Compound (SMILES): COc1ccc(C(=O)CC(=O)CC2CCN(Cc3ccccc3)CC2)cc1O
InChIKey: XBOLDYRDLNIPBU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 381.47, ALogP 3.85, HBA 5, HBD 1, PSA 66.84, QED 0.56
Compound (SMILES): Fc1ccc2sc3c(c2c1)CCN(Cc1cnccc1C1CC1)C3
InChIKey: SKXQUVYAANAEMX-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of CYP17 in Sprague-Dawley rat testes microsomes using 17-alpha hydroxyprogesterone as substrate and NADPH as cofactor pretreated for 5 mins followed by substrate and cofactor addition after 60 mins by LC/Ms analysis
Measurement: IC50 = 61.1 nM (pChEMBL 7.210000038146973)
Descriptors: MW 338.45, ALogP 4.87, HBA 3, HBD 0, PSA 16.13, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N2C[C@@H]3C[C@H]2CN3)c2ccc(C#N)cc2)cc1
InChIKey: WWZDXUABJQKCRX-HKUYNNGSSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Binding affinity to LSD1 (unknown origin) by SPR analysis
Measurement: Kd = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 410.5, ALogP 1.63, HBA 5, HBD 1, PSA 93.51, QED 0.81
Compound (SMILES): O=C(CCCCN1C(=O)[C@H](Cc2ccc(O)cc2)N=C(c2ccccc2)c2ccccc21)NO
InChIKey: ITLBFQWINGQHIF-QHCPKHFHSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni KDAC8 using (FAM)-labeled peptide as substrate after 60 mins by microfluidic assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.53, ALogP 3.86, HBA 5, HBD 3, PSA 102.23, QED 0.27
Compound (SMILES): CC(C)(C)c1ccc(CCCN2CCCCC2)cc1
InChIKey: PGAUEUYEVZFKMK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of (+)-[3H]-pentazocine from recombinant human sigma 1 receptor expressed in baculovirus infected Sf9 insect cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 259.44, ALogP 4.4, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): COc1ccc2c(c1)nc(/C=C/c1ccc(O)cc1)c(=O)n2CC(=O)O
InChIKey: HXHIGEZCQGIIOJ-XBXARRHUSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens ALR2 using D,L-glyceraldehyde as substrate assessed as decrease in NADPH oxidation preincubated for 10 mins followed by substrate addition measured for 4 mins by spectrophotometer
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 352.35, ALogP 2.37, HBA 6, HBD 2, PSA 101.65, QED 0.73
Compound (SMILES): Cn1c(C(=O)Nc2cccc(COc3ccc(OC4CCNCC4)cc3)c2)cc2sccc21
InChIKey: NCKQOQVVTYHFPU-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB78
Assay: Inhibition of KDM1B (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 461.59, ALogP 5.2, HBA 6, HBD 2, PSA 64.52, QED 0.4
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1cc[n+](Cc3ccc(Br)cc3)cc1)C2.[Br-]
InChIKey: YKYWIQDLNKGGRC-YLFUTEQJSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pretreated for 6 mins followed by substrate addition measured up to 180 sec by Ellman's method
Measurement: IC50 = 77.3 nM (pChEMBL 7.110000133514404)
Descriptors: MW 451.34, ALogP 4.62, HBA 3, HBD 0, PSA 39.41, QED 0.42
Compound (SMILES): FC(F)(F)c1cccc(-c2nnnn2CCCN2CCC(Cc3ccccc3)CC2)c1
InChIKey: WRRCFYCEXPHDHC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of re-uptake of [3H]-5-HT at human SERT expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 = 8810 nM (pChEMBL 5.050000190734863)
Descriptors: MW 429.49, ALogP 4.7, HBA 5, HBD 0, PSA 46.84, QED 0.55
Compound (SMILES): CCN(Cc1cccn1C)C(=O)COc1ccc(C)cc1
InChIKey: VLUAAZLMRURAOY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at human TRPM8 expressed in HEK293 cells assessed as increase in intracellular calcium level after 15 mins by Fluo-3-AM dye-based fluorescence assay
Measurement: EC50 = 21305 nM (pChEMBL 4.670000076293945)
Descriptors: MW 286.38, ALogP 2.76, HBA 3, HBD 0, PSA 34.47, QED 0.82
Compound (SMILES): NS(=O)(=O)Oc1ccc2cc(-c3ccc(NC(=O)Cc4ccc(OC(F)(F)F)cc4)cc3)c(=O)oc2c1
InChIKey: XEZPJGQFXOTTDE-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human placenta steroid sulfatase using p-nitrophenyl sulfate as substrate after 15 mins
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 534.47, ALogP 4.12, HBA 7, HBD 2, PSA 137.93, QED 0.34
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N2)C(=O)CCSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: SRNDPKJOXYXFDV-UGPGGNGJSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measured every min for 30 mins
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 2159.61
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: SJOQDGYJJVWVGL-MRZDYPPISA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC3R LBD expressed in HEK293 cell membranes incubated for 16 to 23 hrs in dark by scintillation proximity assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 1715
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3ccnc4[nH]nc(CO)c34)cc2)c1
InChIKey: PIBOHFLFTZMJME-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 373.42, ALogP 4.07, HBA 4, HBD 4, PSA 102.93, QED 0.43
Compound (SMILES): CN(C)CC1=Cc2cn(S(=O)(=O)c3cccc4ccccc34)c3cccc(c23)O1
InChIKey: YUUOXBXREAOWNB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from 5-HT6 receptor (unknown origin)
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 404.49, ALogP 4.33, HBA 5, HBD 0, PSA 51.54, QED 0.51
Compound (SMILES): COC(=O)Nc1ccc2c(c1)OCCCCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1
InChIKey: UEDKWDQHHXKZBE-CGIBVWHJSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a using pyroGlu-Pro-Arg-pNA as substrate after 10 to 120 mins at 37 degC by spectrophotometric method
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 577.05, ALogP 5.1, HBA 9, HBD 3, PSA 148.94, QED 0.28
Compound (SMILES): CCC(C)(C)C(=O)N(O)Cc1cc(F)c(F)c(F)c1
InChIKey: VSYNEONYSKETLK-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human HT-29 cells assessed as reduction in TNFalpha/z-VAD-FMK-induced necrosis after 24 hrs by Cell Titer-Glo luminescent cell viability assay
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 275.27, ALogP 3.26, HBA 2, HBD 1, PSA 40.54, QED 0.52
Compound (SMILES): CCCn1c(Oc2cccnc2Cl)nc2nc(C3CCCC3)[nH]c2c1=O
InChIKey: SODZKTNLMCRZJK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 373.84, ALogP 4.03, HBA 6, HBD 1, PSA 85.69, QED 0.68
Compound (SMILES): COc1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1Cc1ccccc1
InChIKey: GUJAHZDXERJZMS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of 1,8-ANS from recombinant human RORgammat LBD expressed in Escherichia coli BL21 (DE3) cells assessed as inhibition of co-activator SRC1 peptide recruitment by thermofluor assay
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 538.96, ALogP 5.92, HBA 6, HBD 1, PSA 73.06, QED 0.29
Compound (SMILES): c1ccc2c(c1)CCN(c1ccnc3[nH]ccc13)C2
InChIKey: YMKKSMVTRAOLKQ-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of human full length MTH1 using 8-Oxo-2-dGTP as substrate preincubated for 15 mins followed substrate addition measured after 1 hr by PPilight pyrophosphate-detection based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 249.32, ALogP 3.13, HBA 2, HBD 1, PSA 31.92, QED 0.72
Compound (SMILES): C[C@H](CCC(=O)N1CCN2C(=O)N(Cc3cc(Cl)cc(Cl)c3)CC2C1)[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: HGHLXZNSGMBLPF-ODONGICUSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX expressed in HEK293 Flp-In cells assessed as decrease in choline release from LPC measured every 30 secs for 90 mins by HVA based fluorescence assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 674.75, ALogP 6.85, HBA 4, HBD 2, PSA 84.32, QED 0.35
Compound (SMILES): CCOc1ccc(OC[C@@H]2c3ccc(OC(C)C)cc3CCN2C(=S)c2cccc(F)c2)cc1
InChIKey: VGJMDNZGKSVVMK-HHHXNRCGSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2B receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 479.62, ALogP 6.37, HBA 4, HBD 0, PSA 30.93, QED 0.35
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1C/C=C\C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCC(=O)N2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: VTEZMAPENBEBQK-WRRBQJLKSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-[Nle75, Tyr77] Pyr1-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes after 1 hr by gamma-counting method
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1447.71
Compound (SMILES): Cc1nnc2sc(C(=O)NC3CN(c4ccc(C(F)(F)F)nc4)C3)c(N)c2c1C
InChIKey: BPAKJFLUBIRQKF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 422.44, ALogP 2.92, HBA 7, HBD 2, PSA 97.03, QED 0.67
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N2
InChIKey: GIHZBWSNGQZROH-WWCMZVJQSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G using Suc-AAPF-MCA as substrate after 30 mins
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 1443.67
Compound (SMILES): Cc1ccc(N2CCc3cc(O)ccc3C2(C)c2ccc(/C=C/C(=O)O)cc2)cc1F
InChIKey: DPOZIINKXXKYMY-WUXMJOGZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in human MCF7 cells assessed as inhibition of estrogen-induced transcription preincubated overnight followed by estrogen addition measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 417.48, ALogP 5.26, HBA 3, HBD 2, PSA 60.77, QED 0.57
Compound (SMILES): N#CC1(c2ccccc2)CCN(c2ccc(-c3nc(CO)no3)nn2)CC1
InChIKey: PIJPVFQPQJPMBA-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Displacement of (5-(6-(10H-spiro(1-benzofuran-3,30-pyrrolidin)-10-yl)pyridazin-3-yl)-1,2,4-oxadiazol-3-yl)[3H2]methanol from SCD1 in human liver microsomes after 120 mins TopCount liquid scintillation counting method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 362.39, ALogP 2.08, HBA 8, HBD 1, PSA 111.96, QED 0.75
Compound (SMILES): OC(COCc1ccccc1)C[Se]CC(O)COCc1ccccc1
InChIKey: KJPDJIMZBYZNSR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 2 pretreated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 409.38
Compound (SMILES): C=CC(=O)N1CC[C@@H](C)[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChIKey: FNXSSGUJRSBRDD-YPMHNXCESA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human His-tagged TYK2 expressed in baculovirus infected sf21 cells using 5FAM-KKSRGDYMTMQID as substrate in presence of 1 mM ATP by microfluidic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.38, ALogP 1.82, HBA 4, HBD 1, PSA 65.12, QED 0.88
Compound (SMILES): Cc1cccc(CN2C(=O)c3cc(-c4ccnc(Nc5ccnn5C)n4)cn3CC2C)n1
InChIKey: NKHSCFWQFSFQBX-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.5, ALogP 3.17, HBA 8, HBD 1, PSA 93.76, QED 0.52
Compound (SMILES): CN1CCN(c2ccn3c(-c4ccc(C(=O)O)c(OCc5ccccc5C(F)(F)F)c4)cnc3c2)CC1
InChIKey: YEUNJNZHCPBPNN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of N-terminal His6-tagged full-length recombinant human NEK2 expressed in baculovirus infected sf21 cells using biotin labelled-STK-3 substrate measured after 60 mins by HTRF assay
Measurement: IC50 = 10030 nM (pChEMBL 5)
Descriptors: MW 510.52, ALogP 5.05, HBA 6, HBD 1, PSA 70.31, QED 0.39
Compound (SMILES): CC(=O)N1CCN(c2cccc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)c2)[C@@H](C)C1
InChIKey: WSXJZZRZKYHADL-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate incubated for 3 hrs by ADP-Glo assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 500.61, ALogP 3.25, HBA 9, HBD 1, PSA 106.81, QED 0.46
Compound (SMILES): Cc1cc(Nc2cccc(C#N)c2)nc(-c2ccncc2)n1
InChIKey: UMXWNGLRHRYITD-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured immediately at 60 sec time interval for 120 mins by fluorescence assay
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 287.33, ALogP 3.46, HBA 5, HBD 1, PSA 74.49, QED 0.8
Compound (SMILES): O=C(Nc1cc(Cn2c(=O)[nH]c(=O)c3ccccc32)cnc1F)[C@H]1CCNC1.O=C(O)C(F)(F)F
InChIKey: BWEHQKRAMXIKHM-YDALLXLXSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP-2 expressed in Escherichia coli BL21 (DE3) using sheared DNA as substrate in presence of biotinylated NAD after 1 hr by ELISA
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 383.38, ALogP 0.82, HBA 6, HBD 3, PSA 108.88, QED 0.58
Compound (SMILES): O=C(CC[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O)NO
InChIKey: XEXPNZOCQBFKMM-HNNXBMFYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni KDAC8 using (FAM)-labeled peptide as substrate after 60 mins by microfluidic assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 323.35, ALogP 2.13, HBA 4, HBD 3, PSA 90.79, QED 0.59
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCO)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)[C@@H](N)CCO)C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: MJVJQNQOQRYNGW-WZFVMCDFSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1 (172 to 833 residues) assessed as reduction in H2O2 production using H3K4me2 (1 to 20 residues) peptide as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by peroxidase coupled enzyme assay
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 2444.9
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N(C)[C@@H](CCCNC(N)=O)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N1C
InChIKey: LDHDUTWOTJSOQM-VLGXOXMCSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]SDF-1alpha from ACKR3 (unknown origin) expressed in CHO cells after 1 hr by scintillation counting method
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 800.96, ALogP 0.82, HBA 8, HBD 9, PSA 265.17, QED 0.07
Compound (SMILES): N#CCCCCCN[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO
InChIKey: DLCHVBWCGPOWMH-OSUNSFLBSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Competitive inhibition of Bovine liver beta-galactosidase using 4-nitrophenyl beta-D-galactopyranoside as substrate pre-incubated for up to 5 mins before substrate addition
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 258.32, ALogP -1.27, HBA 6, HBD 5, PSA 116.74, QED 0.36
Compound (SMILES): CNC(=O)c1cnc2cc([C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)oc2c1
InChIKey: MGGLMVASZJRRFV-QFIPXVFZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of catalytic domain TACE (unknown origin) by FRET assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 449.42, ALogP 0.89, HBA 7, HBD 3, PSA 142.87, QED 0.49
Compound (SMILES): COc1ccc(Cc2nn3c([C@@H](C(O)CC(O)c4ccccc4)[C@H](C)O)nc(C)c3c(=O)[nH]2)cc1OC
InChIKey: OKVUCKXLIKRJIK-YSEZHGMKSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A1 using 3',5'-[3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 508.58, ALogP 2.28, HBA 9, HBD 4, PSA 142.2, QED 0.26
Compound (SMILES): O/N=c1\cc(-c2cc3ccccc3cn2)oc2cc(CCc3ccccc3)ccc12
InChIKey: QREADFCBKOHQEP-WEMUOSSPSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of recombinant human mGlu4 receptor expressed in HEK293 cells co-expressing Gi/Gq assessed as increase in glutamate-induced calcium flux preincubated for 10 mins followed by glutamate addition measured for 3 mins by Fluo4-AM dye based fluorescence assay
Measurement: EC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 392.46, ALogP 5.72, HBA 4, HBD 1, PSA 58.62, QED 0.31
Compound (SMILES): c1ccc2c(c1)CN[C@@H](CN(Cc1ccc(CNCc3ccncc3)cc1)[C@H]1CCCc3cccnc31)C2
InChIKey: ZVAPDTKXMZXVSP-ZWXJPIIXSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 in CCRF-CEM cells assessed as decrease in SDF-1alpha stimulated Ca2+ flux preincubated for 25 mins followed by SDF-1alpha addition measured for 90 secs by calcium dye-based fluorescence assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 503.69, ALogP 5.36, HBA 5, HBD 2, PSA 53.08, QED 0.32
Compound (SMILES): COc1ccc2c(c1)nc(-c1c(O)cc(O)cc1O)c(=O)n2CC(=O)O
InChIKey: LMPOYDQLLDXPIH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens ALR2 using D,L-glyceraldehyde as substrate assessed as decrease in NADPH oxidation preincubated for 10 mins followed by substrate addition measured for 4 mins by spectrophotometer
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 358.31, ALogP 1.27, HBA 8, HBD 4, PSA 142.11, QED 0.55
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)N1CCC(NC(=O)c2cnccn2)CC1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccc(F)cc1F
InChIKey: JRTWOHMCRJIBOO-KYJUHHDHSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome pretreated for 15 mins followed by Suc-Leu-Leu-Val-Tyr-AMC substrate addition by fluorescence assay
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 720.82, ALogP 3.01, HBA 7, HBD 5, PSA 174.52, QED 0.17
Compound (SMILES): CC[C@H]1CN(C)[C@H]2Cc3c([nH]c4ccccc34)C(=S)C[C@H]1[C@@H]2C(=O)OC
InChIKey: PFYDBTCFTDSLFJ-HBMYEMETSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human ABCB1 expressed in mouse L5178Y cells assessed as reduction in cell growth after 24 hrs by MTT assay
Measurement: IC50 = 77920 nM (pChEMBL 4.110000133514404)
Descriptors: MW 370.52, ALogP 3.58, HBA 4, HBD 1, PSA 45.33, QED 0.65
Compound (SMILES): O=C(Cc1ccc(NC(=O)CCCCNC(=O)c2ccccc2)cc1)NO
InChIKey: WAKQKBDEHMPHCU-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of mouse ATX-beta using LPC 16:0 as substrate by Amplex Red PLD assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 369.42, ALogP 2.27, HBA 4, HBD 4, PSA 107.53, QED 0.31
Compound (SMILES): CC(=O)NC(C)c1ccc2sc(-c3ccc(Oc4cccc(OCC5CC5)c4)cc3)cc2c1
InChIKey: PMURXZSLUMPTOY-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human ACC1 expressed in SF-9 cells preincubated for 60 mins followed by addition of substrate solution containing acetyl-CoA after 30 mins by measuring malonyl 13C3-CoA by RapidFire mass spectrometry
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 457.6, ALogP 7.35, HBA 4, HBD 1, PSA 47.56, QED 0.3
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(OCc2ccccc2)c(C(=O)Nc2cccnc2)c1
InChIKey: UJXYQCNKKZCCPS-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 (unknown origin) by HTRF assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 411.48, ALogP 3.16, HBA 5, HBD 1, PSA 88.6, QED 0.65
Compound (SMILES): CCC1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O
InChIKey: YYFWQUJHYRDEFR-GTCRZPLGSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation after 2 hrs by AlphaScreen assay
Measurement: Kd > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 948.14, ALogP 0.31, HBA 9, HBD 9, PSA 277.12, QED 0.07
Compound (SMILES): Cc1cc(-c2ccccc2)c2oc(N)nc2c1
InChIKey: HMVBXLCPTSANQL-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of human recombinant His-tagged MTH1 expressed in Escherichia coli BL21 using dGTP as substrate after 15 mins by malachite green reagent-based assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 224.26, ALogP 3.39, HBA 3, HBD 1, PSA 52.05, QED 0.69
Compound (SMILES): COc1cnc2c(c1)C(=O)c1c-2n(CCCN2CCC(O)CC2)c(=O)c2cc(Cl)ccc12
InChIKey: ZDQJNEIRRIUOGN-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) using 5'-[32P]-labeled single stranded DNA containing a 3'-phosphotyrosine as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 453.93, ALogP 3.12, HBA 7, HBD 1, PSA 84.66, QED 0.5
Compound (SMILES): COc1ccccc1CNC(=O)Cc1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIKey: MAKJMZDXFNXLDI-UPVQGACJSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P21146
Assay: Inhibition of bovine GRK2 S670A mutant after 5 mins in presence of ATP by phosphorimaging assay
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 506.57, ALogP 4.19, HBA 6, HBD 2, PSA 78.05, QED 0.45
Compound (SMILES): CC1=NN(c2cccc(C(=O)O)c2)C(=O)/C1=C\c1ccc(-c2ccc(Cl)c(C(=O)NCC3CC3)c2)o1
InChIKey: QEFGTCVHRSLNDZ-BKUYFWCQSA-N
Target: DNA repair protein complementing XP-A cells (SINGLE PROTEIN), Homo sapiens
UniProt: P23025
Assay: Inhibition of full length human XPA expressed in Sf9 cells assessed as reduction in interaction of XPA with 32P-labeled cisplatin-modified dsDNA by EMSA
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 503.94, ALogP 5.24, HBA 5, HBD 2, PSA 112.21, QED 0.43
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)C1)C2
InChIKey: TUFQEVJENHMDPV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 365.47, ALogP 3.97, HBA 4, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): CC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN4CCN(C)CC4)cc(C4CCCCC4)c3)ccc21
InChIKey: RFKIMRWCLPYQNL-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of recombinant human GST-tagged DDR1 catalytic domain expressed in baculovirus expression system using Fluorescein-Poly GAT as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 538.74, ALogP 5.65, HBA 6, HBD 1, PSA 64.6, QED 0.44
Compound (SMILES): C=CC(=O)Nc1ccc(CCn2c(=O)c(-c3cc(OC)cc(OC)c3Cl)cc3cnc(NC)nc32)nc1
InChIKey: DQZCXKYCJVVDNA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using 5-FAM-KKKKEEIYFFF-NH2 as substrate preincubated for 15 mins followed by peptide substrate addition measured after 3 hrs by caliper capillary electrophoresis method
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 520.98, ALogP 3.93, HBA 9, HBD 2, PSA 120.26, QED 0.32
Compound (SMILES): COc1cc(CC(C(C)=O)C(=O)NCCCCNc2c3c(nc4ccccc24)CCCC3)ccc1O
InChIKey: RJEKIVOEJUTKQK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 min interval for 3 mins by Ellmans method
Measurement: IC50 = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 489.62, ALogP 4.58, HBA 6, HBD 3, PSA 100.55, QED 0.27
Compound (SMILES): O=C(Nc1ccccc1Cl)c1c(NC(=O)C(F)(F)F)sc2c1CCCCC2
InChIKey: DONFYSLXKGBNQK-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human TMEM16A expressed in FRT cells co-expressing iodide sensitive fluorescent protein YFP-H148Q/I152L/F46L assessed as reduction in ATP-induced Ca2+ activation-mediated chloride current by measuring decrease in iodide influx preincubated for 10 mins followed by ATP/iodide addition by fluorescence assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 416.85, ALogP 5.42, HBA 3, HBD 2, PSA 58.2, QED 0.66
Compound (SMILES): CS(=O)(=O)NC(=O)c1cc(Cl)c(-n2cc(F)c3cc(-c4cccc(Cl)c4F)cnc32)cc1F
InChIKey: LVGGXPAEQLLHIW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells assessed as inhibition of peak current after 50 secs by automated patch clamp assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 514.31, ALogP 5.11, HBA 5, HBD 1, PSA 81.06, QED 0.41
Compound (SMILES): Cc1cc2[nH]c3nc(N)nc(NCc4ccc(Cl)cc4)c3c2cc1O
InChIKey: HCZXGIFPGZAPRJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using poly(Glu,Tyr)4:1 as substrate in presence of [gamma-33P]-ATP after 60 mins by scintillation counting analysis
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 353.81, ALogP 3.97, HBA 5, HBD 4, PSA 99.85, QED 0.45
Compound (SMILES): C=CC(=O)N1CC[C@@H](C)[C@H](Nc2ncnc3[nH]ccc23)C1
InChIKey: GLEIEKFWPCPLKE-ZYHUDNBSSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged cytoplasmic JAK3 catalytic domain (781 to 1124 residues) expressed in baculovirus expression system using FITC-KGGEEEEYFELVKK as substrate in presence of 1 mM ATP by microfluidic assay
Measurement: IC50 = 7570 nM (pChEMBL 5.119999885559082)
Descriptors: MW 285.35, ALogP 1.79, HBA 4, HBD 2, PSA 73.91, QED 0.84
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCOC(=O)CCc1ccccc1OCCCCOc1ccccc1)C(=O)O
InChIKey: JLLVHNKCECBDJC-QFIPXVFZSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/chimeric Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr
Measurement: EC50 = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 539.52, ALogP 3.34, HBA 9, HBD 3, PSA 163.84, QED 0.14
Compound (SMILES): O=C1CCc2cc3cc(c2N1)OCCCCO[C@H]1C[C@@H](CO)N(C1)c1cc(n2nccc2n1)N3
InChIKey: NPJLBTOWTCQVCX-ROUUACIJSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of SMRT2 H1426W mutant peptide binding to N-terminal His6-tagged human BCL6 BTB domain C8Q/C67R/C84N mutant expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by SMRT2 H1426W mutant peptide addition measured after 60 mins by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 464.53, ALogP 2.49, HBA 9, HBD 3, PSA 113.25, QED 0.5
Compound (SMILES): COc1cc(CCc2ccc(Nc3c4c(nc5cc(Cl)ccc35)CCCC4)cc2)cc(OC)c1
InChIKey: CIHBFWGGJXFNKH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Displacement of propidium iodide from electric eel AChE by spectrofluorometric method
Measurement: Kd = 7310 nM (pChEMBL 5.139999866485596)
Descriptors: MW 473.02, ALogP 7.31, HBA 4, HBD 1, PSA 43.38, QED 0.31