lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1ccn(COCCOP(=S)(S)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O)c(=O)[nH]1
InChIKey: QLXXYVBLECNMRK-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 expressed in COS7 cell membranes using pNP-TMP as substrate preincubated for 3 mins followed by substrate addition and measured after 15 mins by Dixon plot analysis
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 525.16, ALogP 1.15, HBA 9, HBD 5, PSA 177.38, QED 0.13
Compound (SMILES): Cc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCN(C)C4)cc(C)c1OCCOCc1ccc(/C=C/C(=O)NO)cc1
InChIKey: ZEPOIXBVVRUQAI-CMDGGOBGSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of GST-tagged BRD4 bromodomain (unknown origin) using biotinylated histone H4KAc peptide (1 to 21 residues) as substrate by HTRF assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 560.68, ALogP 4.37, HBA 8, HBD 3, PSA 116.78, QED 0.12
Compound (SMILES): Nc1cc(OCc2ncc(-c3ccccc3)o2)c2nn[nH]c2n1
InChIKey: GHBVSNFPUDJYNO-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human PMN leukocytes MPO peroxidation activity using H2O2 as substrate preincubated for 10 mins followed by H2O2 addition and measured for 15 mins by amplex red reagent based assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 308.3, ALogP 2.17, HBA 7, HBD 2, PSA 115.74, QED 0.59
Compound (SMILES): CN1CCc2c(nnn2CC(=O)Nc2ccc(Br)c(S(=O)(=O)N3CC[C@H](C4CC4)C3)c2)C1
InChIKey: QFRIGJQJVRCBFQ-HNNXBMFYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of Alexa Fluor 488-labeled ligand from FLAG-6His-Tev-fused ATAD2 (981 to 1121 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 523.46, ALogP 2.09, HBA 7, HBD 1, PSA 100.43, QED 0.62
Compound (SMILES): C=CCN1C(=O)C(O)(CC(=O)c2ccc3ccccc3c2)c2ccccc21
InChIKey: IJNQZAMDGJJWJR-UHFFFAOYSA-N
Target: Chromodomain Y-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y232
Assay: Binding affinity to recombinant human N-terminal GST-tagged CDYL (1 to 60 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 31700 nM (pChEMBL 4.5)
Descriptors: MW 357.41, ALogP 3.83, HBA 3, HBD 1, PSA 57.61, QED 0.56
Compound (SMILES): CC(C)(Nc1nc(-c2ccncc2)nc2cnccc12)C1CCCCC1
InChIKey: UCTAUHCKGLOZHU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 347.47, ALogP 4.86, HBA 5, HBD 1, PSA 63.59, QED 0.73
Compound (SMILES): CC1=C(C(=O)O[C@H](C)C(F)(F)F)[C@@H](c2ccco2)n2c(nc3ccccc32)N1
InChIKey: WEBDASJNSDOZKP-BDJLRTHQSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human recombinant A2B receptor expressed in human HEK293 cell membranes incubated for 30 mins by radioligand binding competition assay
Measurement: Ki = 6.91 nM (pChEMBL 8.15999984741211)
Descriptors: MW 391.35, ALogP 4.41, HBA 6, HBD 1, PSA 69.29, QED 0.67
Compound (SMILES): COc1cc(CCNc2nc(C#Cc3ccccc3F)nc3c2ncn3[C@H]2[C@H](O)[C@H](O)[C@@H]3C[C@@H]32)ccc1O
InChIKey: LBETYHWTGGCABN-DZBNJKESSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA from recombinant human A1AR expressed in HEK293 cell membranes measured after 60 mins by liquid scintillation counting method
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 515.55, ALogP 2.65, HBA 9, HBD 4, PSA 125.55, QED 0.29
Compound (SMILES): O=C(CCc1csc(CCc2cc(O)c(O)c(O)c2)n1)NO
InChIKey: OXYZOWVVGPVUFO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic HDAC substrate 3 pre-incubated for 30 mins followed by HDAC developer addition and measured after 15 mins by fluorogenic assay
Measurement: IC50 = 15707 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.36, ALogP 1.48, HBA 7, HBD 5, PSA 122.91, QED 0.31
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3cnc(N)nc3)c(O)c(F)c2Br)C1=O
InChIKey: CPGYMCGDRVZGLU-KMKOMSMNSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 455.27, ALogP 2.91, HBA 8, HBD 2, PSA 118.64, QED 0.68
Compound (SMILES): CCCCN(Cc1ccc(C(=O)NO)cc1)C(=O)Nc1ccc(OCCCCCn2cc(CNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nn2)cc1
InChIKey: DQGQXFRCIYCGOE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human N-terminal tagged human HDAC6 expressed in HEK293T/17 using Ac-Gly-Ala-[Ac-Lys]-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins by fluorescence assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 779.85, ALogP 4.49, HBA 12, HBD 5, PSA 217.19, QED 0.04
Compound (SMILES): CC(=O)N[C@H]1[C@H](Oc2cccc(C)c2-c2cccc(NS(=O)(=O)N(C)C)c2)O[C@H](CO)[C@H](O)[C@@H]1O
InChIKey: DCKKDKDCFBGJKR-DODNOZFWSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Inhibition of Escherichia coli C-terminal 6x-His-tagged biotinylated FmlH lectin domain expressed in Escherichia coli periplasm assessed as reduction in binding to desialylated bovine submaxillary mucin after 1 hr by ELISA
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 509.58, ALogP 0.2, HBA 8, HBD 5, PSA 157.66, QED 0.34
Compound (SMILES): O=C(Nc1ccccc1)Nc1cccc([C@H]2CCCN(c3ncnc4[nH]ccc34)C2)c1
InChIKey: WTGSPWFNBNZLCR-SFHVURJKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Reversible inhibition of recombinant full-length N-terminal 6-His-tagged human BTK expressed in baculovirus infected Sf21 insect cells using fluorescent-labeled polyGAT peptide as substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 412.5, ALogP 4.99, HBA 4, HBD 3, PSA 85.94, QED 0.44
Compound (SMILES): Cn1ncc(Br)c1-c1coc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(Cl)cc2)c1
InChIKey: JMUUKIJCWQYIAF-DOTOQJQBSA-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 = 35.6 nM (pChEMBL 7.449999809265137)
Descriptors: MW 463.76, ALogP 3.97, HBA 5, HBD 2, PSA 72.09, QED 0.61
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCCNC(=O)Cc1ccc(/N=N/c2ccc(OCc3ccccc3)cc2)cc1)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: SMLCRTASVUVBOQ-TUBBLJCVSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human SIRT2 defatty-acylase activity using SFP3 as substrate measured at 5 mins interval for 60 mins in presence of NAD+ by fluorescence assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 678.79, ALogP 5.8, HBA 8, HBD 4, PSA 173.57, QED 0.08
Compound (SMILES): O=C(NNC(=S)Nc1ccc(OCc2ccccc2)cc1)c1ccccc1O
InChIKey: GUWTVXPMIHUAAE-UHFFFAOYSA-N
Target: D-alanine--D-alanine ligase (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q47758
Assay: Inhibition of Enterococcus faecalis JH2-2 C-terminal 6His-tagged DdlB expressed in Escherichia coli LMG194 preincubated for 30 mins followed by substrate addition and measured after 20 mins by Biomol Green reagent assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 393.47, ALogP 3.6, HBA 4, HBD 4, PSA 82.62, QED 0.39
Compound (SMILES): CCCCN(C(=O)/C=C/C(=O)c1ccc(F)cc1)C(C(=O)NCc1ccccc1)C(C)(C)C
InChIKey: LFEPGAUCNKSLRH-WUKNDPDISA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q16881
Assay: Inhibition of TrxR in human SH-SY5Y cells using DTNB as substrate preincubated for 15 mins followed by substrate addition and measured for 20 mins by Ellman's method
Measurement: IC50 = 30540 nM (pChEMBL 4.510000228881836)
Descriptors: MW 452.57, ALogP 4.92, HBA 3, HBD 1, PSA 66.48, QED 0.41
Compound (SMILES): CCCn1c(NC(=O)c2ccnn2CC)nc2cc(C(N)=O)cc(OC)c21
InChIKey: BGOMOJBGMYPZEO-UHFFFAOYSA-N
Target: Interferon regulatory factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14653
Assay: Induction of IRF3 pathway in STING knockout human THP1 cells measured after 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.41, ALogP 2.02, HBA 7, HBD 2, PSA 117.06, QED 0.66
Compound (SMILES): O=C(CCCC(=O)N1C[C@@H](CCl)c2c1cc(O)c1ccccc21)N1C[C@@H](CCl)c2c1cc(O)c1ccccc21
InChIKey: PHWPEULWFLWFAR-RTBURBONSA-N
Target: Alcohol dehydrogenase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P07327
Assay: Inhibition of ADH1 (unknown origin) preincubated for 2 hrs followed by substrate/NAD+ addition
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 563.48, ALogP 6.61, HBA 4, HBD 2, PSA 81.08, QED 0.26
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1C#CC(N)=O
InChIKey: YALZXZYFCQHHIY-LEWJYISDSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1 catalytic domain using cAMP as substrate incubated for 20 mins by PDELight HTS cAMP phosphodiesterase Kit based luminometry
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 419.53, ALogP 3.38, HBA 4, HBD 1, PSA 84.99, QED 0.46
Compound (SMILES): COC(=O)N[C@H](C(=O)N1[C@H](c2ncc(-c3ccc4c(c3)-c3ccc(-c5cnc([C@@H]6C[C@@H]7CCC[C@@H]7N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc3-4)[nH]2)C[C@@H]2CCC[C@@H]21)C(C)C
InChIKey: SPZXVMHBOWLIJQ-AENHMZDESA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 2a con infected in HuH-Lcu-Neo cells assessed as reduction in viral replication incubated for 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 4.519 nM (pChEMBL 8.350000381469727)
Descriptors: MW 817, ALogP 7.76, HBA 8, HBD 4, PSA 174.64, QED 0.11
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)c3ccccc3)cc2)ccc1N
InChIKey: SNQFCZPXRUXUGN-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 V600E mutant catalytic domain (416 to 766 residues) expressed in baculovirus expression system using human His6-tagged MEK1 (K97R) as substrate preincubated for 20 mins followed by [33P-gamma]ATP addition and measured after 2 hrs by filter-binding assay
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 361.4, ALogP 3.67, HBA 4, HBD 3, PSA 93.45, QED 0.6
Compound (SMILES): CC1(N/C(=N\O)c2nonc2N)Cc2ccccc21
InChIKey: LUTJMHWCWGDRIG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant His-tagged IDO1 (unknown origin) expressed in Escherichia coli preincubated for 30 mins followed by substrate tryptophan addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 2094 nM (pChEMBL 5.679999828338623)
Descriptors: MW 259.27, ALogP 0.85, HBA 6, HBD 3, PSA 109.56, QED 0.32
Compound (SMILES): CN1CCN(c2nc(N)nc(COc3ccccc3)n2)CC1
InChIKey: FRSPYOUEGGGSKQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in human HEK293 cells incubated for 1 hr by radioligand binding assay
Measurement: Ki = 507 nM (pChEMBL 6.289999961853027)
Descriptors: MW 300.37, ALogP 0.78, HBA 7, HBD 1, PSA 80.4, QED 0.89
Compound (SMILES): O=C(NC1CC1)C(=O)C(Cc1ccccc1)NC(=O)[C@H]1CCC(=O)N1Cc1ccccc1Cl
InChIKey: MIZVOFRATSXZHW-BPGUCPLFSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of Cal1 (unknown origin)
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 467.95, ALogP 2.41, HBA 4, HBD 2, PSA 95.58, QED 0.55
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](N)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: XCBICKGEMRFEML-XBNNLADJSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human wild-type STING expressed in 293T cells measured after 30 mins in presence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 673.43, ALogP -2.38, HBA 20, HBD 7, PSA 335.44, QED 0.11
Compound (SMILES): Br.CCOc1ccc(-c2n[nH]cc2C2=NCCN2)cc1
InChIKey: HAVIRKAOVIIOIX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in insect cell microsomes using kynuramine as substrate preincubated with substrate for 30 mins followed by enzyme addition and measured after 20 mins by fluorescence spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 256.31, ALogP 1.83, HBA 4, HBD 2, PSA 62.3, QED 0.88
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: DIECYLPNSHYNFV-JHHXQTBCSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1625.83
Compound (SMILES): Cc1n[nH]c2ccnc(O[C@@H]3CCOC3)c12
InChIKey: MFVJTACFJBMOAU-MRVPVSSYSA-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 219.24, ALogP 1.43, HBA 4, HBD 1, PSA 60.03, QED 0.83
Compound (SMILES): C=C1[C@H](OC(C)=O)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)C[C@]2(OC(C)=O)C(=O)[C@@H](C)/C=C/C(C)(C)C(=O)[C@H](O)[C@H]1OC(C)=O
InChIKey: LOFAXWYWIGZHPN-PSLQACODSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in doxorubicin-resistant human MCF7/ADR cells assessed as reversal of doxorubicin resistance by measuring doxorubicin IC50 incubated for 48 hrs by MTT assay (Rvb = doxorubicin alone = 64.8 +/- 2.1 uM)
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 612.67, ALogP 3.32, HBA 11, HBD 1, PSA 159.57, QED 0.3
Compound (SMILES): COc1cc(/C=C/C(=O)NO)ccc1OCCN(C)C(=O)c1ccccc1O
InChIKey: SJRQWJPPQGTGSY-CSKARUKUSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 386.4, ALogP 2.07, HBA 6, HBD 3, PSA 108.33, QED 0.36
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1NC(=O)CN1CCCc2cc(F)ccc21
InChIKey: XBWXXGZDYNAKCA-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 486.55, ALogP 4.03, HBA 7, HBD 2, PSA 98.3, QED 0.44
Compound (SMILES): CO[C@]12C[C@@](C)(O)[C@H]3C[C@@]4(C)CC[C@H]([C@@H](C)/C=C\C=C(C)C)/C4=C/C=C(/C(=O)N1)[C@@H]32
InChIKey: IEOHVPIKTTWVQR-DEDHROECSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis H37Ra PTPB expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate preincubated for 10 mins followed by substrate addition and measured for 5 mins by spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 411.59, ALogP 4.68, HBA 3, HBD 2, PSA 58.56, QED 0.66
Compound (SMILES): COc1ccc(-c2nn(-c3cccc(NC(=O)c4ccc(Cl)c(Cl)c4)c3)cc2-c2ccncc2)cc1Cl
InChIKey: UOIJYRYFSPRGGT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha using MBP as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 549.85, ALogP 7.82, HBA 5, HBD 1, PSA 69.04, QED 0.23
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)cc2c(C3CCN(S(=O)(=O)CCCN4CCOCC4)CC3)c[nH]c12
InChIKey: GMIQJWKIKIPZJZ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant human C-terminal GST-tagged IKKbeta (1 to 737 residues) expressed in baculovirus expression system using GST-IkBalpha substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 510.66, ALogP 3.17, HBA 5, HBD 2, PSA 108.73, QED 0.48
Compound (SMILES): Cc1cc(CN(C)c2cccc(C(=O)O)c2)ccc1OCc1ccc(F)cc1
InChIKey: IAGDQCXWSPYNRC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in nonhuman mammalian cells assessed as increase in receptor transcriptional activity incubated for 22 to 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 379.43, ALogP 5.05, HBA 3, HBD 1, PSA 49.77, QED 0.62
Compound (SMILES): COc1ccc(/C=C2\NC(=O)N(CCCCN3CCN(c4ccccc4OC)CC3)C2=O)cc1OC1CCCC1
InChIKey: XRNYMDLTXKVPLN-DAFNUICNSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HEK293 cells incubated for 60 mins by microbeta2 scintillation counter
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 548.68, ALogP 4.52, HBA 7, HBD 1, PSA 83.58, QED 0.25
Compound (SMILES): Cc1cc(Br)ccc1NC(=O)[C@@H](Cc1ccccc1)NC1=C/C(=N/O)c2ccccc2C1=O
InChIKey: HVAALELGGFFJPE-ZXCHFASESA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 using L-tryptophan as substrate incubated under dark conditions measured after 60 mins by fluorescence microplate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.38, ALogP 4.86, HBA 5, HBD 3, PSA 90.79, QED 0.33
Compound (SMILES): CNc1ncnc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H](CO)[C@H]1F
InChIKey: VCQOBZFBBCCJRO-LUTUWXHWSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of human placental SAH hydrolase expressed in Escherichia coli JM109 using SAH as substrate preincubated for 10 mins followed by SAH addition and measured after 20 mins by DNTB reagent-based spectrophotometric method
Measurement: IC50 = 4390 nM (pChEMBL 5.360000133514404)
Descriptors: MW 297.29, ALogP -0.91, HBA 8, HBD 4, PSA 116.32, QED 0.58
Compound (SMILES): COc1ccc(-c2c(-c3ccc(N)cc3)noc2CC(=O)O)cc1
InChIKey: ABXQUPPLRQQTGL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate by colorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 324.34, ALogP 3.23, HBA 5, HBD 2, PSA 98.58, QED 0.7
Compound (SMILES): Cc1ccc(-c2ccc3ncc(-c4nnco4)c(NCCCN4CCOCC4)c3c2)cc1
InChIKey: KTKWBDXPSCWRTK-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Poison activity at recombinant human TOP1 expressed in baculovirus infected Sf9 insect cells assessed as decrease in relaxed supercoiled pBS(SK+) DNA mobility measured after 30 mins by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.52, ALogP 4.39, HBA 7, HBD 1, PSA 76.31, QED 0.44
Compound (SMILES): COC(=O)CCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Sc1ccccc1
InChIKey: SYUNDQXGLSULAL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 442.95, ALogP 2.82, HBA 6, HBD 2, PSA 115.56, QED 0.48
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)c1ccc(F)c(S(=O)(=O)N2CCSCC(O)C2)c1
InChIKey: XTZBHOMIIKBVRQ-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Binding affinity to capsid protein in Hepatitis B virus infected in human HepG2.2.15 cells assessed as inhibition of HBV DNA replication incubated for 3 days followed by replacement of fresh medium containing compound and measured after 3 days by chemiluminescent assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 462.93, ALogP 2.97, HBA 5, HBD 2, PSA 86.71, QED 0.73
Compound (SMILES): CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)C(N3CCS3(=O)=O)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@@H]1n1cnnn1
InChIKey: OBTZYNUKNSOPFP-WUBATQDOSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Mus musculus
UniProt: Q9JLN9
Assay: Inhibition of mTOR in mouse TSC1-/- MEF cells assessed as inhibition of S6 Ser240/244 phosphorylation incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 0.374 nM (pChEMBL 9.430000305175781)
Descriptors: MW 1027.34
Compound (SMILES): Cl.NCc1cc(=O)c2cc(C(=O)NCCO)ccc2o1
InChIKey: ANJIHCZFWOCDTF-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity in presence of 1,5-Diaminopentane incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 262.26, ALogP -0.03, HBA 5, HBD 3, PSA 105.56, QED 0.72
Compound (SMILES): CC(=O)c1ccc(OCCCN2CCc3ccccc3C2)cc1O
InChIKey: ZNWPRCKQXLWZSV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate measured after 30 mins by fluorimetric assay
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 325.41, ALogP 3.42, HBA 4, HBD 1, PSA 49.77, QED 0.65
Compound (SMILES): NCc1ccc2c(c1)C1(CCN(C(=O)c3cc(O)c(O)c(Cl)c3)CC1)CO2
InChIKey: DYVKJZPSAYQODA-UHFFFAOYSA-N
Target: Tryptase beta-2 (SINGLE PROTEIN), Mus musculus
UniProt: P21845
Assay: Inhibition of mouse MCP6 pre-incubated for 3 hrs before N-tert-butoxycarbonyl-Gln-Ala-Arg-AMC substrate addition and measured every 30 secs for 15 mins by spectrometry
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 388.85, ALogP 2.78, HBA 5, HBD 3, PSA 96.02, QED 0.69
Compound (SMILES): S=C1Sc2cc(Cl)ccc2C2=NCCCN12
InChIKey: HFTPEFGKDFCIRR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length C-terminal FLAG-tagged HDAC1 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 268.79, ALogP 3.18, HBA 3, HBD 0, PSA 15.6, QED 0.67
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: IOVHNTGPBGVBFQ-QVSSDPGQSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha3beta2 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1720.97
Compound (SMILES): CO[C@H]1OC(OC2C[C@H]3CC[C@]2(C)OC3(C)C)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: CIMUVLZQOULWRF-DAEHXFCQSA-N
Target: Synaptojanin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15056
Assay: Inhibition of C-Myc/DDK-tagged human recombinant SYNJ2 expressed in HEK293T cells assessed as reduction in 5'-phosphatase activity incubated for 8 mins using fluorescently-labeled PI(3,4)P2 probe and Tapp1 PH-domain as detector protein by fluorescence polarization competitive assay
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 332.39, ALogP 0.15, HBA 7, HBD 3, PSA 97.61, QED 0.68
Compound (SMILES): C#CCSc1nc(Sc2nnnn2CCN(C)C)c(C#N)c(-c2ccc3oc(=O)ccc3c2)n1
InChIKey: WGDNPPLGSJFDRR-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity to N-terminal His6-tagged recombinant human DCN1 expressed in Escherichia coli BL21-AI assessed as reduction in DCN1-FAM-labelled N-terminal acetylated UBE2M (1 to 12 residues) protein-protein interaction after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 665.64 nM (pChEMBL 6.179999828338623)
Descriptors: MW 490.57, ALogP 2.55, HBA 12, HBD 0, PSA 126.62, QED 0.12
Compound (SMILES): Cc1cc(N)nc2cc(-c3ccc(OCc4cscn4)c(CN)c3)ccc12
InChIKey: QMLWVSKDYLAYRJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS expressed in Escherichia coli expression system assessed as reduction in NO production in presence of L-arginine measured for 30 sec by hemoglobin capture assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 376.49, ALogP 4.29, HBA 6, HBD 2, PSA 87.05, QED 0.54
Compound (SMILES): Cl.N=C(N)c1ccc(C2Cc3ccccc3B(O)O2)cc1
InChIKey: NUJZHFZQKJRTQA-UHFFFAOYSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of human recombinant 6His-Q-FLAG-tagged KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins by FLINT assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 266.11
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(ccc4cc(-c5cnc([C@@H]6[C@@H]7CC[C@@H](C7)N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)sc43)c2)[nH]1)C(C)C
InChIKey: KKNGQEQFZFOZFU-FXAJQZSTSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in human HuH7.5/Con1/SG-Neo(I)-hRluc2aUb cells assessed as inhibition of replicon levels incubated for 72 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 794.98, ALogP 7.31, HBA 9, HBD 4, PSA 174.64, QED 0.11
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)c3cccc(N)c3)cc2)ccc1N
InChIKey: XYHRQBMNCBKBPI-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 V600E mutant catalytic domain (416 to 766 residues) expressed in baculovirus expression system using human His6-tagged MEK1 (K97R) as substrate preincubated for 20 mins followed by [33P-gamma]ATP addition and measured after 2 hrs by filter-binding assay
Measurement: IC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 376.42, ALogP 3.26, HBA 5, HBD 4, PSA 119.47, QED 0.51
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)O
InChIKey: DSYAZZQJLIKZIE-GKBUCIHISA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1454.7
Compound (SMILES): CCC(CC)(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)C(NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: OLHASWARBGVARZ-IHZKFXOYSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 3.01 nM (pChEMBL 8.520000457763672)
Descriptors: MW 2402.79
Compound (SMILES): Cc1c(NC(=O)c2noc3c2CCCc2cc(OC(F)(F)F)ccc2-3)c(=O)n(Cc2ccccc2F)n1C
InChIKey: CDUZQJYGUHPFQO-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase SMURF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCE7
Assay: Inhibition of SMURF1 (unknown origin) in presence of E1/E2/Ub mix measured after 45 mins by europium-labeled streptavidin based TR-FRET assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 530.48, ALogP 4.98, HBA 7, HBD 1, PSA 91.29, QED 0.37
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: HJDQUFSUBBQMAQ-GPTFQDDCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human FLAG-tagged MC4R expressed in HEK293 cells assessed as induction of intracellular cAMP accumulation after 2 hrs by AlphaScreen assay
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 2287.59
Compound (SMILES): COc1cc(C(=O)N2C[C@@H](n3cc(C4CC4)nn3)C[C@H]2C(=O)N[C@@H]2C[C@H]2c2ccccc2)ccc1CN
InChIKey: WACYIZDLHZRJIP-UCKMRUJXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells measured after 90 mins by scintillation proximity assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 500.6, ALogP 2.75, HBA 7, HBD 2, PSA 115.37, QED 0.49
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: YGLDAPFXHILUIR-QQNBWGMNSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 1606.77
Compound (SMILES): COC[C@H](C)Oc1cc(C)nc(C(=O)Nc2nc(C)cs2)c1
InChIKey: DGMSANNYZNABGW-NSHDSACASA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor assessed as inhibition of glutamate induced-calcium mobilization
Measurement: IC50 = 932 nM (pChEMBL 6.03000020980835)
Descriptors: MW 321.4, ALogP 2.82, HBA 6, HBD 1, PSA 73.34, QED 0.89
Compound (SMILES): O=S(=O)(Nc1ccc(-c2ccc(F)cc2)c2cccnc12)c1ccccn1
InChIKey: NJGXTPMHRXLQDZ-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition recombinant human N-terminal 6His-tagged GLO1 (2 to 184 residues) expressed in Escherichia coli using MG as substrate preincubated for 15 to 20 mins followed by substrate addition and measured every 1 min for 8 mins
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 379.42, ALogP 4.24, HBA 4, HBD 1, PSA 71.95, QED 0.58
Compound (SMILES): Clc1cccc(-c2nc3sccn3c2/C=N/OCc2ccc(Cl)c(Cl)c2)c1
InChIKey: JRMGKFBMKAIVMN-AUEPDCJTSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human CAR transfected in human HepG2 cells cotransfected with CYP2B6 incubated for 23 hrs by luciferase reported gene assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 436.75, ALogP 6.57, HBA 5, HBD 0, PSA 38.89, QED 0.26
Compound (SMILES): CCN(C)C(=O)Oc1cccc(/C=C/C(=O)c2ccccc2O)c1
InChIKey: MFXKQHXOACNCJP-VAWYXSNFSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin)
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 325.36, ALogP 3.74, HBA 4, HBD 1, PSA 66.84, QED 0.67
Compound (SMILES): O=C(NC1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1)c1cn[nH]n1
InChIKey: XYOZKNORWKKDSJ-UVTDQMKNSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: FAAH Assay: All reagents were purchased from Sigma-Aldrich unless specified. Human and Rat Fatty Acid Amide Hydrolase (FAAH) genes used in assay have been described by Patricelli et al. (Biochemistry. 1998, 37(43), 15177-87). The transmembrane domain-deleted Fatty Acid Amide Hydrolase (FAAH) genes were cloned into pET15b (Novagen, #69661) (human FAAH)/pET 28a (Novagen, #69864-3) (rat FAAH gene) plasmids and expressed in E coli BL21 DE3. Chaperone protein groEL-groES in pGRO7 plasmid (Takara Bio Inc, Japan) was co-expressed with Fatty Acid Amide Hydrolase (FAAH) to improve solubility of the protein expressed in E coli. The protein was expressed and enriched as described in Mileni et al. (Proc Natl Acad Sci USA. 2008, 105(35),12820-4). Briefly, the bacterial cultures in Luria Broth (2 L) were induced with arabinose (2 mM) and Isopropyl (β-D-1-thiogalactopyranoside, IPTG (1 mM), for 20 h at room temperature. The cultures were centrifuged at 1200×g for 10 min and the cell pellet was resuspended in 100 mL buffer containing of 20 mM NaPi (pH 7.4), 100 mM NaCl, Benzonase (500u), Aprotinin (1 μg/mL) and Leupeptin (1 μg/mL). Cells were lyzed by sonication (Amp 20%, Pulse 15 s×15, on ice) and the cell debris removed by centrifugation at 5000×g for 20 min. The supernatant was enriched via ultracentrifugation at 100,000×g for 1 h and the cell pellet was resuspended in 16 mL buffer containing 20 mM NaPi (pH 7.8), 500 mM NaCl, 1% Triton X-100. The resuspended cell extract was subjected to ultra-centrifugation at 100,000×g for 1 h and the enriched supernatant was used in the in vitro assay. All protein extraction steps were carried out on ice or at 4° C.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 443.43, ALogP 4.77, HBA 5, HBD 2, PSA 92.79, QED 0.59
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCNC(=O)C23CC4(C)CC(C)(CC(N)(C4)C2)C3)ccc1O
InChIKey: UZCLMILZHLIKLM-SOFGYWHQSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Antagonist activity at GluN1a/GluN2A (unknown origin) expressed in Xenopus laevis oocytes at -60 mV holding potential by voltage clamp method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 455.6, ALogP 3.11, HBA 5, HBD 4, PSA 113.68, QED 0.36
Compound (SMILES): NC(=O)CNC(=O)[C@H]1CCCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)C1
InChIKey: PIEYONFDGVLHEN-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) expressed in baculovirus expression system by kinase-glo luminescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 515.53, ALogP 0.8, HBA 10, HBD 2, PSA 144.39, QED 0.47
Compound (SMILES): CCC(CC)Cc1[nH]c2nc(N)nn2c(=O)c1Cc1cccc(Cl)c1
InChIKey: YFXJTWALCVLVJE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human CCR2 expressed in human U2OS cells incubated for 2 hrs by scintillation spectrometric method
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 359.86, ALogP 3.22, HBA 5, HBD 2, PSA 89.07, QED 0.71
Compound (SMILES): Cc1cc(-n2cc(-c3ccc(N)cc3)nn2)n(-c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: FYZITHQCANUQCP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 human HCA7 cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 394.46, ALogP 2.41, HBA 8, HBD 1, PSA 108.69, QED 0.53
Compound (SMILES): COc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1CC1CCS(=O)(=O)CC1
InChIKey: ZEBDXLBFXAILOV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of thermofluor from human recombinant N-terminal TEV cleavage site-fused-His-tagged RORgammat LBD expressed in Escherichia coli assessed as equilibrium binding constants by fluorescence-based thermal shift assay
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 556.09, ALogP 3.69, HBA 9, HBD 1, PSA 120.09, QED 0.38
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCSC(=S)NCc4cnccn4)cc3)ncc2F)c1
InChIKey: QYRQFIIHUAXCQB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant full length BTK expressed in baculovirus in Sf9 insect cells using Poly (4:1 Glu, Tyr) as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 8.49 nM (pChEMBL 8.069999694824219)
Descriptors: MW 576.68, ALogP 5.2, HBA 10, HBD 4, PSA 125.98, QED 0.1
Compound (SMILES): Cc1c(CC(=O)NC2CCCCC2)c2cc(F)ccc2n1CCN1CCOCC1
InChIKey: ORRPSOROHWPHEL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells coexpressing Galpha16 assessed as reduction in forsklin-induced cAMP production incubated for 30 mins by cAMP Hunter assay based fluorometric analysis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.53, ALogP 3.41, HBA 4, HBD 1, PSA 46.5, QED 0.81
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCCOc1ccc3c(C)c(Cl)c(=O)oc3c1)CC2
InChIKey: NYPFUFIHNHZTTO-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) expressed in MDCK cells assessed as reduction in calcein-AM efflux preincubated for 30 mins followed by calcein-AM addition measured after 30 mins by spectrofluorimetric method
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 471.98, ALogP 5.38, HBA 6, HBD 0, PSA 61.14, QED 0.31
Compound (SMILES): CCCc1nc2c(C)cccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: CUJWNLOIOITPFI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of Gal4-fused human PPARgamma transfected in COS7 cells co-transfected with pGAL5-TK-pGL3 and pRennilla-CMV incubated for 39 hrs by dual luciferase reporter assay
Measurement: EC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 384.48, ALogP 5.71, HBA 3, HBD 1, PSA 55.12, QED 0.46
Compound (SMILES): O=C(CCCNC(=O)c1cccc(C(=O)NCCCC(=O)NCC[C@@H](NS(=O)(=O)c2ccc(-c3ccccc3)cc2)C(=O)NO)c1)NCC[C@@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)NO
InChIKey: IWOFJPISTOGMII-NCRNUEESSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MT1-MMP catalytic domain using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 3 hrs followed by substrate addition and measured every 10 secs for 15 min by fluorometric assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 999.14, ALogP 2.76, HBA 12, HBD 10, PSA 307.4, QED 0.02
Compound (SMILES): O=C(O)c1ccc(-c2nc3ccccc3n2CCCOc2ccc(Oc3ccccc3)cc2)cc1
InChIKey: TXQRAMCNEVEHAC-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of recombinant human Pin1 (Met1 to Glu163 residues) expressed in Escherichia coli using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide as substrate preincubated for 30 mins followed by substrate addition and measured for 90 secs by protease-coupled assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 464.52, ALogP 6.66, HBA 5, HBD 1, PSA 73.58, QED 0.25
Compound (SMILES): C#Cc1oc2ccc3ccccc3c2c1CC(=O)Oc1ccc(-c2nnco2)cc1
InChIKey: JIOJOUNXAWDVTH-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Inhibition of C-terminal recombinant human ClpP expressed in Escherichia coli Rosetta2 (DE3) cells using Suc-Leu-Tyr-AMC as substrate incubated for 15 mins and measured for 90 mins by fluorescence assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 394.39, ALogP 4.77, HBA 6, HBD 0, PSA 78.36, QED 0.25
Compound (SMILES): C/C=C1\C2C=C(C)CC1c1c(nc3ccccc3c1N)C2
InChIKey: NIBXUCXHQAYSNM-QLKAYGNNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte acetylcholinesterase using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 276.38, ALogP 4.37, HBA 2, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)NCCCCN=C=S)cc3O)nc2n1C1CCCC1
InChIKey: CSRCSSRWLNLHEF-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant full-length human CDK9/cyclinT1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC peptide as substrate measured after 40 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 521.65, ALogP 4.31, HBA 9, HBD 3, PSA 124.74, QED 0.16
Compound (SMILES): CCC(=O)N1CC[C@H](Oc2ncnc3c2nc(-c2cnn(CC)c2C)n3C)C1
InChIKey: MNGYUMAPTXRHRH-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Biochemical Assay: The PI3-Kinase biochemical assay was optimized using the HTRF kit provided by Upstate (Millipore). The assay kit contains six reagents: 1) 4× Reaction Buffer; 2) native PIP2 (substrate); 3) Stop (EDTA); 4) Detection Mix A (Streptavidin-APC); 5) Detection Mix B (Eu-labeled Anti-GST plus GST-tagged PH-domain); 6) Detection Mix C. In addition, the following items were obtained or purchased; PI3Kinase (alpha 14-602, beta 14-603, gamma 14-558 and delta 14-604 from Upstate; Millipore), dithiothreitol (Sigma, D-5545), Adenosine-5′ triphosphate (InVitrogen, Cat#AS001A), native PIP3 (PI(3,4,5)P3, diC8, H+, CELLSIGNALS, INC. Cat #907) DMSO (Sigma, 472301).PI3Kinase Reaction Buffer is prepared by dilution the stock 1:4 with de-ionized water. DTT, PIP2 and Biotin-PIP3 were added to 1536 assay plate at a final concentration of 5 mM, 5 mM and 25 nM on the day of use. Enzyme addition and compound pre-incubation are initiated by the addition of 1.25 ul of PI3K (at twice its final concentration) in the 1× reaction buffer to all wells using a BioRaptor. Plates are incubated at room temperature for 15 minutes. Reactions are initiated by addition of 1.25 ul of 2× substrate solution (PIP2 and ATP in 1× reaction buffer) using BioRaptor. Plates are incubated in humidified chamber at room temperature for one hour. Reactions are quenched by addition of 0.625 uL of stop solution to all wells using the BioRaptor. The quenched reactions are then processed to detect product formation by adding 0.625 uL of Detection Solution to all wells using the BioRaptor (Detection mix C, Detection Mix A, and Detection Mix B combined together in an 18:1:1 ratio prepared 2 hours prior to use). Following a one hour incubation in the dark, the HTRF signal is measured on the Envision plate reader set for 330 nm excitation and dual emission detection at 620 nM (Eu) and 665 nM (APC).
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 383.46, ALogP 1.94, HBA 8, HBD 0, PSA 90.96, QED 0.67
Compound (SMILES): c1cc2c(cc1-c1ccc(-c3cn([C@H]4CN5CCC4CC5)nn3)s1)OCCO2
InChIKey: DCUFECCNZTZPRV-KRWDZBQOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in Wistar rat brain membrane incubated for 3 hrs by gamma counting analysis
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 394.5, ALogP 3.71, HBA 7, HBD 0, PSA 52.41, QED 0.68
Compound (SMILES): CC(C)c1n[nH]c(-c2n[nH]c3ccnc(OC4CCOCC4)c23)n1
InChIKey: UBMFDDBRQVIMEJ-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 insect cells using RtGWWRFYTLRRARQGNTKQR as substrate measured after 180 mins in presence of [gamma33P]ATP by topcount method
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 328.38, ALogP 2.42, HBA 6, HBD 2, PSA 101.6, QED 0.76
Compound (SMILES): COc1ccc(-c2cccc(Cl)c2-c2cc3cnc(N)nc3nc2N)cn1
InChIKey: BDEVPIKECQVERM-UHFFFAOYSA-N
Target: Biotin carboxylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: P37798
Assay: Inhibition of recombinant N-terminal His-tagged Pseudomonas aeruginosa PAO1 biotin carboxylase expressed in Escherichia coli Rosetta(DE3) pLysS cells using biotin as substrate by spectroscopic analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 378.82, ALogP 3.58, HBA 7, HBD 2, PSA 112.83, QED 0.56
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CS)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O
InChIKey: RALMXFSCVCSNJL-AXYVJCSHSA-N
Target: Dickkopf-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94907
Assay: Inhibition of human DKK1 in MC3T3E1/TetON-Wnt1/STF-Luc#5 cells assessed as DKK1 neutralizing activity by Wnt1-induced TCF/LEF luciferase reporter gene assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 4425.89
Compound (SMILES): COc1ccccc1N1CCC2(CCN(CCCCSc3nnc(-c4ccccc4)n3C)CC2)CC1
InChIKey: IMPOGCXTOZKPHA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from recombinant human D3 receptor stably expressed in HEK293 cell membranes measured after 60 mins by scintillation counting analysis
Measurement: Ki = 59.2 nM (pChEMBL 7.230000019073486)
Descriptors: MW 505.73, ALogP 5.75, HBA 7, HBD 0, PSA 46.42, QED 0.27