lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(-c4cccc(NC(=O)c5ccc(C(F)(F)F)cc5)c4)sc3C(N)=O)cc2)CC1
InChIKey: WRWKGLJNJMFWDC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant full length N-terminal His tagged BTK expressed in baculovirus infected Sf9 cells using poly (Glu,Tyr) 4:1 as substrate measured after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 580.64, ALogP 5.68, HBA 7, HBD 3, PSA 103.59, QED 0.26
Compound (SMILES): OC[C@H]1CCCN1Cc1ccc(COc2cccc(OCc3ccccc3Cl)c2)cc1
InChIKey: LTOXJDUJWHRAKL-HSZRJFAPSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of GFP-tagged SK1 (unknown origin) expressed in HEK293 cells using Sph as substrate measured after 30 mins in presence of [gamma32P]ATP by Cerenkov counting analysis
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 437.97, ALogP 5.45, HBA 4, HBD 1, PSA 41.93, QED 0.48
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](NC(=O)/C=C/c1cccc(Cl)c1)c1nc-2c[nH]1
InChIKey: DXZDPINVOFJKDJ-UVDAAOHYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of activated human coagulation factor 11 using pyroGlu-Pro-Arg-pNA as substrate incubated for 10 to 120 mins by spectrofluorometric method
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 519.99, ALogP 5.46, HBA 5, HBD 4, PSA 125.21, QED 0.27
Compound (SMILES): CCn1ccc(-c2cnc(N)c(O[C@H](C)c3c(Cl)ccc(F)c3Cl)c2)cc1=O
InChIKey: IGHVDHNORPFTMD-LLVKDONJSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK (1058 to 1620 residues) expressed in baculovirus expression system using Srctide as substrate incubated with enzyme and substrate for 5 mins followed by ATP addition followed by further incubation for 30 mins by HTRF assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 422.29, ALogP 5.1, HBA 5, HBD 1, PSA 70.14, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(-c2noc(-c3ccccc3)n2)cc1
InChIKey: VVLWDIHRZMTIJU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as reduction in CO2 hydration after 15 mins by phenol red staining-based stopped flow assay
Measurement: Ki = 64.9 nM (pChEMBL 7.190000057220459)
Descriptors: MW 301.33, ALogP 2.05, HBA 5, HBD 1, PSA 99.08, QED 0.8
Compound (SMILES): O=C(CN1CCCC1=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIKey: ONBJFQFHNCHNQA-UHFFFAOYSA-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 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 385.87, ALogP 1.69, HBA 4, HBD 1, PSA 86.79, QED 0.84
Compound (SMILES): COc1ccc(OCc2cc3nc(C(N)=O)cc(-c4ccc(F)cc4)c3s2)cn1
InChIKey: RYPRRNIAFYNHGP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Negative allosteric modulation of rat mGlu2R expressed in HEK293 cells co-expressing Galpha15 assessed as decrease in glutamate-induced calcium mobilization preincubated for 2.3 mins followed by glutamate addition and measured after 1.7 mins by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 1995 nM (pChEMBL 5.699999809265137)
Descriptors: MW 409.44, ALogP 4.18, HBA 6, HBD 1, PSA 87.33, QED 0.52
Compound (SMILES): CC1=CCSC1C(=O)c1cn(Cc2ccc(F)cc2)c2ccc(Cl)cc12
InChIKey: HPXNFNSPUVGEMY-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) (catalytic domain 157 to 852 residues) expressed in Escherichia coli BL21 using H3K4me1 as substrate incubated for 1 hr by horse-radish peroxidase/amplex red-based fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.89, ALogP 5.73, HBA 3, HBD 0, PSA 22, QED 0.42
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc2ccccc2c1)CC1CC1c1cc(F)ccc1OC.Cl
InChIKey: BPLXRWXQBOJQFF-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]-SCH23390 from recombinant human D1 receptor transiently expressed in HEKT cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 967 nM (pChEMBL 6.010000228881836)
Descriptors: MW 462.61, ALogP 6.01, HBA 3, HBD 1, PSA 41.57, QED 0.34
Compound (SMILES): c1ccc2c(CCNCc3ccc(-c4ccc5c(c4)OCO5)o3)c[nH]c2c1
InChIKey: ZJSYHDVZJRCHCH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cells after 1 hr by microbeta plate reader analysis
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 360.41, ALogP 4.49, HBA 4, HBD 2, PSA 59.42, QED 0.5
Compound (SMILES): CC(C)c1ccc2nc(NC(=O)c3ccc(N4CCOCC4)cc3)sc2c1
InChIKey: HPIYMKMTJVEICQ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type human GST-tagged LRRK2 (970 to 2527 residues) expressed in baculovirus expression system assessed as reduction in ADP formation using LRRKtide as substrate measured after 1 hr in presence of ATP by Adapta assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 381.5, ALogP 4.51, HBA 5, HBD 1, PSA 54.46, QED 0.72
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCSC(=S)N(CCCC)CCCC)cc3)ncc2F)c1
InChIKey: RCWVXTQVAQQFAZ-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 = 125.2 nM (pChEMBL 6.900000095367432)
Descriptors: MW 596.8, ALogP 7.53, HBA 8, HBD 3, PSA 91.41, QED 0.09
Compound (SMILES): O=C(Nc1nc(-c2ccc(O)cc2)c(CCc2ccccc2)s1)c1ccc(O)c(O)c1
InChIKey: XAFPETCQNTTWTN-UHFFFAOYSA-N
Target: Phospholipid transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P55058
Assay: Inhibition of PLTP in plasma (unknown origin) assessed as reduction in phospholipid transfer from phospholipid liposome to HDL measured after 1 hr
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 432.5, ALogP 4.96, HBA 6, HBD 4, PSA 102.68, QED 0.32
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(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)C(C)(C)C)C(C)C
InChIKey: FFWTYIYOALEXPA-YWHPSFRHSA-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 = 237.49 nM (pChEMBL 6.619999885559082)
Descriptors: MW 2366.85
Compound (SMILES): C=CCc1cc(/C=C/C(=O)c2ccc(OC)c(CC=C)c2)c(OC)cc1O
InChIKey: KIOZZGLFFIHZKT-PKNBQFBNSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate measured after 30 mins
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 364.44, ALogP 4.76, HBA 4, HBD 1, PSA 55.76, QED 0.4
Compound (SMILES): Cc1nnc(N2CCC(C(=O)N3N=CC[C@H]3c3ccccc3)CC2)o1
InChIKey: SZIHZEVKJULTQU-INIZCTEOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2''3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido-[1,2-a]indol-5-ium-2-sulfonate binding to human GST/His-tagged RIP1 (1 to 375) expressed in baculovirus expression system preincubated for 10 mins followed by fluorescently labeled ATP-competitive ligand addition and measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 339.4, ALogP 2.55, HBA 6, HBD 0, PSA 74.83, QED 0.86
Compound (SMILES): CC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccc2c(c1)OCO2
InChIKey: YLMPRXLRMUPHKM-KIWHWNASSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain expressed in Pichia pastoris assessed as inhibition constant measured for 30 mins using Cbz-Phe-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 512.61, ALogP 3.95, HBA 5, HBD 2, PSA 93.73, QED 0.36
Compound (SMILES): CCOc1cc(C2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(Cc1cccc(OC)c1)[C@H](CC)C(=O)N2C
InChIKey: MGKFGNOAYRBZEU-AREMUKBSSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Displacement of kinase tracer 236 from human N-terminal GST-tagged ALK F1174L mutant (1058 to 1620 residues) after 60 mins by LanthaScreen Eu--kinase binding assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 544.7, ALogP 5.2, HBA 8, HBD 1, PSA 83.06, QED 0.39
Compound (SMILES): COc1c(Cl)cc(-c2ccc(C(=O)c3c(Cl)ccc(O)c3F)s2)cc1Cl
InChIKey: LJMPWLXEXUGLHD-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as substrate in presence of NAD+ by radio-HPLC analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 431.7, ALogP 6.46, HBA 4, HBD 1, PSA 46.53, QED 0.48
Compound (SMILES): C[C@H]1O[C@]2(OCc3ccc(Cc4cc5ccccc5o4)cc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: YMWXDGFBPVZSJH-IGLWBYBESA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human full length SGLT2 expressed in NIH3T3 cells measured after 1 hr in presence of [14C]-methyl-alpha -D-glucopyranoside by scintillation counter method
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 382.41, ALogP 2.21, HBA 6, HBD 3, PSA 92.29, QED 0.63
Compound (SMILES): Nc1cccc(CCCC[C@H]2C[C@@H](n3ccc4c(N)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: YUKZPONUUIFCET-XFHKCVFHSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of full-length human N-terminal FLAG-tagged PRMT5/full length N-terminal His6-tagged MEP50 (unknown origin) expressed in baculovirus infected Sf9 insect cells assessed as reduction of S-adenosyl-L-homocysteine formation using human recombinant histone H2A (1 to 130 residues) as substrate after 1 hr in the presence of S-adenosyl-L-methionine by high throughput mass spectrometry
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 382.47, ALogP 1.69, HBA 8, HBD 4, PSA 136.1, QED 0.48
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2cccs2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSCC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: YPIXSBKJTDGBJH-TXZSMETKSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at recombinant human V2 receptor expressed in HEK293 cells measured after 5 hrs by cAMP response element driven luciferase reporter gene assay
Measurement: EC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 958.18, ALogP -1.55, HBA 13, HBD 12, PSA 340.36, QED 0.05
Compound (SMILES): CC(C)(O)c1ccc(-c2nc3c(F)ccc(F)c3c(=O)[nH]2)cc1
InChIKey: ZEQVKZNUMQSOLV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full-length Myc/His-tagged Parp-1 expressed in baculovirus infected Sf21 insect cells assessed as reduction in auto-PARsylation using activated DNA as substrate incubated for 150 mins in presence of NAD and bio-NAD as co-substrate by TR-FRET assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 316.31, ALogP 3.1, HBA 3, HBD 2, PSA 65.98, QED 0.76
Compound (SMILES): O=C(Cc1ccccn1)Nc1nnc(C[C@H]2CC[C@H](Cc3nnc(NC(=O)Cc4ccccn4)s3)CC2)s1
InChIKey: VBIKDQUKQWLKTN-IYARVYRRSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GAC (unknown origin) assessed as NADH formation using 1.8 to 13 mM glutamine as substrate preincubated for 60 mins by resorufin dye based assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 548.7, ALogP 4.13, HBA 10, HBD 2, PSA 135.54, QED 0.3
Compound (SMILES): CC(C)(NC(=O)c1cnc(CNC(=O)c2cnn(-c3ccccc3)c2N)s1)C(N)=O
InChIKey: LNWUUENPZOVUNB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human His-tagged P38 alpha MAPK (1 to 360 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 427.49, ALogP 0.83, HBA 8, HBD 4, PSA 158.02, QED 0.44
Compound (SMILES): COc1ccc2cc(C(=O)N[C@H]3CC[C@H](NCC(F)(F)F)CC3)cnc2c1
InChIKey: JGXVDOWRYMSPCA-SHTZXODSSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by RapidFire high-throughput mass spectrometry assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 381.4, ALogP 3.44, HBA 4, HBD 2, PSA 63.25, QED 0.83
Compound (SMILES): C[C@H](c1ccnc(Nc2nc3ccc(-c4cc(OCC5CC5)ncn4)cc3[nH]2)c1)N1CCN(C(=O)CC(F)(F)F)CC1
InChIKey: FVHKTXLAWSFSNK-GOSISDBHSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant full length human N-terminal His-tagged TBK1 using biotin-labelled Ahx-GDEDFSSFAEPG peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 30 mins in presence of 10 uM of ATP by TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 580.62, ALogP 5.1, HBA 8, HBD 2, PSA 112.16, QED 0.28
Compound (SMILES): O=C(NO)c1cccc(OCc2ccc(-c3noc(-c4ccccc4F)n3)cc2)c1
InChIKey: XAITYHALNYBYBF-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of human Huh7 cell derived acid sphingomyelinase using NBD-sphingomyelin as substrate after 30 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.39, ALogP 4.24, HBA 6, HBD 2, PSA 97.48, QED 0.37
Compound (SMILES): Cc1ccccc1-n1nnc(C(=O)Nc2ccc3ccccc3n2)c1C
InChIKey: SXZFICNOPPNYJM-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Homo sapiens
UniProt: P56704
Assay: Inhibition of recombinant human Wnt3a in HEK293 cells assessed as Wnt signalling by measuring reduction in relative luminescence units incubated for 24 hrs by luciferase reporter assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 343.39, ALogP 3.68, HBA 5, HBD 1, PSA 72.7, QED 0.62
Compound (SMILES): CCN(CC)CCCCOc1ccc(/C=C/C(=O)c2ccc(OCCCCN(CC)CC)cc2O)cc1
InChIKey: YXLQQCOCUUYTIW-HMMYKYKNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 510.72, ALogP 6.29, HBA 6, HBD 1, PSA 62.24, QED 0.14
Compound (SMILES): CN(C)CCOc1cc(COc2ccccc2)on1.Cl
InChIKey: BQODFPLNGNCSMI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-pentazocine from rat brain sigma1 receptor by PDSP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 262.31, ALogP 2.19, HBA 5, HBD 0, PSA 47.73, QED 0.77
Compound (SMILES): O=c1n(CC[18F])c2ccccc2n1[C@H]1CCN(C[C@H]2CCCCC23CC3)C[C@@H]1CO
InChIKey: BVLXTLAFLGZNDJ-RPUWDUEHSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin/orphanin FQ from human nociceptin opioid receptor expressed in CHO cell membranes after 1 hr by microplate scintillation counting method
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 415.55, ALogP 3.6, HBA 5, HBD 1, PSA 50.4, QED 0.78
Compound (SMILES): Nc1ncnc2c1c(Sc1ccc3ccccc3c1)nn2[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)O1
InChIKey: NROUWFYKUTWUHF-ARFHVFGLSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 488.55, ALogP 1.58, HBA 11, HBD 3, PSA 168.47, QED 0.36
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1ccc(-c3nn[nH]n3)cc1)C2=O
InChIKey: QYXDDRWHQGGYKR-JYRVWZFOSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human full-length N-terminal GST-tagged PARP1 expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 333.31, ALogP 1.58, HBA 6, HBD 2, PSA 123.85, QED 0.7
Compound (SMILES): O=C1Nc2ccc(NC(=O)c3ccccc3)cc2/C1=C/c1ccc(O)cc1
InChIKey: FGLCCFCTLCHUMF-UNOMPAQXSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate measured after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 4343 nM (pChEMBL 5.360000133514404)
Descriptors: MW 356.38, ALogP 4.14, HBA 3, HBD 3, PSA 78.43, QED 0.62
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccc(CC(=O)NO)cc2)ccc1O
InChIKey: WHIYSZYGQFLNPC-WEVVVXLNSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using fluorogenic ADHP as substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 342.35, ALogP 2.1, HBA 5, HBD 4, PSA 107.89, QED 0.37
Compound (SMILES): CC(C)COc1ccc(-c2nn(C)c3cc(C(=O)NS(C)(=O)=O)c(F)cc23)cn1
InChIKey: QRIOFRCLJAONBX-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 after 600 secs at -60 mV holding potential by ion works barracuda population patch clamp method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 420.47, ALogP 2.5, HBA 7, HBD 1, PSA 103.18, QED 0.66
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CC[C@H](N)C(=O)O)Cc2ccc3ccccc3c2)[C@@H](O)[C@H]1O
InChIKey: FISQGTLCZLBIAR-XCPBYIKRSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of recombinant NNMT (unknown origin) assessed as reduction in MNA concentration incubated for 10 mins measured after 30 mins by LC-MS/MS-MRM analysis
Measurement: IC50 = 5950 nM (pChEMBL 5.21999979019165)
Descriptors: MW 507.55, ALogP 0.49, HBA 11, HBD 5, PSA 185.87, QED 0.21
Compound (SMILES): N#CC1=C(NCCC(=O)NCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c2ccc(Sc3ccc(Br)cc3)c3cccc(c23)C1=O
InChIKey: KGPAYUWULZYDPQ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of biotinylated Bim peptide (81 to 106 residues) binding to His-tagged human Mcl-1 expressed in Escherichia coli BL21 (DE3) cells preincubated for 1 hr followed by biotinylated Bim peptide addition measured after 2 hrs by ELISA
Measurement: IC50 = 10640 nM (pChEMBL 4.96999979019165)
Descriptors: MW 777.66, ALogP 4.79, HBA 10, HBD 4, PSA 177.57, QED 0.12
Compound (SMILES): O=C(NO)c1ccc(Cn2nnc(-c3ccc(S(F)(F)(F)(F)F)cc3)n2)cc1
InChIKey: BCRGDHMYUOBCDM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 insect cells pretreated with compound followed by Fluor de Lys deacetylase substrate addition by fluorescence method
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 421.35, ALogP 4.16, HBA 6, HBD 2, PSA 92.93, QED 0.37
Compound (SMILES): NC(=O)c1c(NC(=O)COC(=O)CCCc2c[nH]c3ccccc23)sc2c1CCC2
InChIKey: WGRSBOXHROVFPZ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant human His-tagged TrkA kinase domain (441-796 residues) expressed in baculovirus expression system incubated with enzyme/ATP mixture for 20 mins by HTRF assay
Measurement: IC50 = 517.3 nM (pChEMBL 6.289999961853027)
Descriptors: MW 425.51, ALogP 3.32, HBA 5, HBD 3, PSA 114.28, QED 0.48
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(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: HVTMEGQWQQUDIH-DCAYLYCYSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibition of human alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 1701.96
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N1CCS(=O)(=O)CC1
InChIKey: CWVRDKJTAHIYGZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR T790M/L858R mutant expressed in baculovirus expression system using Tyr 04 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 532.63, ALogP 3.75, HBA 9, HBD 2, PSA 118.45, QED 0.35
Compound (SMILES): Cc1ncnc2c1c1ccn(C)c1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: XFRJYKKTZCMOKF-SDBHATRESA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human ADK using [3H]-adenosine as substrate after 20 mins by TLC scanner-based analysis relative to control
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.33, ALogP -0.16, HBA 8, HBD 3, PSA 105.56, QED 0.61
Compound (SMILES): COc1ccccc1CCn1cnc2sc3c(c2c1=O)CCN(S(=O)(=O)N(C)C)C3
InChIKey: POPFQBKOBJMISL-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X3 receptor expressed in HEK293-Tet-on cells assessed as alpha,beta-methylene-ATP-stimulated Ca2+ influx by Fluo-4 assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 448.57, ALogP 1.87, HBA 7, HBD 0, PSA 84.74, QED 0.57
Compound (SMILES): O=C(Nc1nncs1)c1cn2cc(-c3ccccn3)ccc2n1
InChIKey: HGVCJDAPFAKUPF-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at full-length Gal4-fused NOT (unknown origin) expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 322.35, ALogP 2.5, HBA 7, HBD 1, PSA 85.07, QED 0.63
Compound (SMILES): Fc1ccccc1Nc1nc(-c2ccncc2)nc2cnccc12
InChIKey: SEHCDPLWTAYQMG-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 317.33, ALogP 3.97, HBA 5, HBD 1, PSA 63.59, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(F)cc(CN3CCN(C(=O)C4CCCC4)[C@@H](C)C3)c2C)cn1
InChIKey: MXCXNIGURPRICY-SFHVURJKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to RORgammat (unknown origin) in cell-free system
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 452.57, ALogP 4.31, HBA 4, HBD 1, PSA 65.54, QED 0.73
Compound (SMILES): COC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CN1CCN(C(=O)OC(C)(C)C)CC1
InChIKey: VSCBKAGSYSTQIP-DEOSSOPVSA-N
Target: Transcriptional coactivator YAP1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46937
Assay: Inhibition of YAP1 (unknown origin) assessed as disruption in YAP1/OCT4 interaction by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.62, ALogP 3.02, HBA 7, HBD 1, PSA 97.41, QED 0.52
Compound (SMILES): Clc1ccc(CO/N=C/c2c(-c3ccc4ccccc4c3)nc3sccn23)cc1Cl
InChIKey: ZNXSEYRTBXZIQH-LGJNPRDNSA-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 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 452.37, ALogP 7.07, HBA 5, HBD 0, PSA 38.89, QED 0.21
Compound (SMILES): COc1ccccc1C1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: AMVDJWNLJDFPBW-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in rat C6BU-1 cells measured up to 3 mins by Fluo-3/AM dye-based fluorescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 433.53, ALogP 5.55, HBA 5, HBD 1, PSA 66.84, QED 0.55
Compound (SMILES): OC[C@H]1O[C@@H]2SC(N3CC[C@@H](F)C3)=N[C@@H]2[C@@H](O)[C@@H]1O
InChIKey: VCSHCJSUIAAFJA-ZXEGLVKPSA-N
Target: Beta-hexosaminidase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P07686
Assay: Inhibition of human beta hexosaminidase assessed as inhibitory constant using 4-methylumbelliferyl N-acetyl-beta-D-glucosaminide dihydrate as substrate measured every 60 sec for 45 mins by fluorescence spectrophotometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 292.33, ALogP -1.06, HBA 7, HBD 3, PSA 85.52, QED 0.57
Compound (SMILES): Nc1ncnc2c1c(Sc1cccc(OC(F)(F)F)c1)nn2[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)O1
InChIKey: UVMWHEAFGOZAPV-QJPTWQEYSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 522.49, ALogP 1.33, HBA 12, HBD 3, PSA 177.7, QED 0.41
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCOCCn4cc(CN(Cc5ccccc5)Cc5cn(CCOCCOCCOc6ccc(-c7oc8ccccc8c(=O)c7OCc7cccc(C(=O)OC)c7)cc6)nn5)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: JLQMCYYSZMKNHA-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 1302.4
Compound (SMILES): CC(O[C@H]1CC[C@]2(CCCCO2)CC1)c1nc(-c2ccc(CS(C)(=O)=O)c(F)c2)no1
InChIKey: VYPFESJGFIVLIT-YAHOEMMWSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at recombinant human GPR119 expressed in HEK293 cells assessed as increase in intracellular cAMP accumulation measured after 30 mins
Measurement: EC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 452.55, ALogP 4.38, HBA 7, HBD 0, PSA 91.52, QED 0.64
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCc1cn(Cc2cccc(F)c2)nn1
InChIKey: IWDPHKMXZATXEI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR T790M/L858R double mutant (696 to end residues) expressed in baculovirus infected sf21 cells using poly(Glu, Tyr) 4:1 as substrate
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 547.95, ALogP 5.65, HBA 8, HBD 2, PSA 106.85, QED 0.23
Compound (SMILES): CCc1ccc(OCCCCCCN2CCC(C)CC2)cc1
InChIKey: YPZAIVRBDAFEOR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human histamine H3 receptor stably expressed in HEK293 cell membrane after 90 mins
Measurement: Ki = 181.5 nM (pChEMBL 6.739999771118164)
Descriptors: MW 303.49, ALogP 4.92, HBA 2, HBD 0, PSA 12.47, QED 0.6
Compound (SMILES): Cc1ncc(-c2ccn3nccc3n2)cn1
InChIKey: BHWWFGWJFLJZNG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3KD (unknown origin) by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 211.23, ALogP 1.49, HBA 5, HBD 0, PSA 55.97, QED 0.61
Compound (SMILES): COc1ccc(C2=NN(C(C)C)C(=O)[C@@H]3CC=CC[C@H]23)cc1C#CC(=O)NCc1ccncc1
InChIKey: KQHCKOSDQJMVFO-XZOQPEGZSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 456.55, ALogP 3.3, HBA 5, HBD 1, PSA 83.89, QED 0.55
Compound (SMILES): O=C(CC1Cc2ccc(-c3cc(F)cc(OC(F)F)c3)cc2N1S(=O)(=O)c1cccc(C(F)(F)F)c1)N1CC2(COC2)C1
InChIKey: QSFHXYRGMIEPQE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labeled biotinylated RORgammaT LBD (unknown origin) assessed as induction of biotinylated SRC-1 peptide recruitment incubated for 1 hr by dual FRET assay
Measurement: EC50 = 47.9 nM (pChEMBL 7.320000171661377)
Descriptors: MW 626.58, ALogP 5.48, HBA 5, HBD 0, PSA 76.15, QED 0.32
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@@H](Cc2cccc(Cl)c2)Oc2cncc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
InChIKey: QCQWNCFMCFETME-ZNZIZOMTSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic and PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 0.838 nM (pChEMBL 9.079999923706055)
Descriptors: MW 733.52, ALogP 5.27, HBA 7, HBD 3, PSA 135.72, QED 0.14
Compound (SMILES): O=c1nc(SCc2c(F)cccc2F)nc(SCc2ccc(Cl)cc2)[nH]1
InChIKey: BECADMCWPYAODS-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2alpha using supercoiled pNO1 plasmid as substrate after 30 mins by HTS assay
Measurement: IC50 = 43200 nM (pChEMBL 4.369999885559082)
Descriptors: MW 411.89, ALogP 4.68, HBA 5, HBD 1, PSA 58.64, QED 0.6
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCC(N3CCCCCC3)CC2)c(C)c1
InChIKey: ASEDRENIXYQKTG-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Inhibition of EBP (unknown origin)
Measurement: IC50 = 9.36 nM (pChEMBL 8.029999732971191)
Descriptors: MW 364.56, ALogP 3.64, HBA 3, HBD 0, PSA 40.62, QED 0.82
Compound (SMILES): COc1ccccc1-c1noc(-c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: DIWPGZDHSWXEGP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as reduction in CO2 hydration after 15 mins by phenol red staining-based stopped flow assay
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 331.35, ALogP 2.06, HBA 6, HBD 1, PSA 108.31, QED 0.78
Compound (SMILES): [2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])C([2H])([2H])Nc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIKey: JBKXNKWFMRMPIL-RNURUPCJSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-KG as substrate after 60 mins in presence of NADPH by resazurin-based assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 457.38, ALogP 5.18, HBA 7, HBD 2, PSA 88.51, QED 0.49
Compound (SMILES): CN1c2ccc(OC(=O)NCCCCCCN3CCOCC3)cc2CN2CCc3ccccc3C21
InChIKey: VTWLCCKOONFZLR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 2.5 mins by DTNB reagent based spectrometric method
Measurement: IC50 = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 478.64, ALogP 4.17, HBA 6, HBD 1, PSA 57.28, QED 0.57
Compound (SMILES): COc1ccc(S(=O)(=O)NCCNCCCc2ccc(-c3cnc4[nH]ccc4c3)cc2)cc1
InChIKey: IXTCKVAEMKSVSQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human N-terminal GST/His6-fused FLT3 ITD mutant (R571 to S993 residues) expressed in Sf9 insect cells assessed as residual activity using ULightTM-TK peptide as substrate incubated for 90 mins under dark condition by FRET assay
Measurement: IC50 = 2.399 nM (pChEMBL 8.619999885559082)
Descriptors: MW 464.59, ALogP 3.74, HBA 5, HBD 3, PSA 96.11, QED 0.29
Compound (SMILES): C=CC(=O)N(Cc1cc(C)no1)c1nc(-c2ccccc2)cs1
InChIKey: QTXKMZWSNNBMRC-UHFFFAOYSA-N
Target: Glutathione S-transferase omega-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78417
Assay: Inhibition of CMFDA binding to human N-terminal 6x-His-tagged GSTO1-1 preincubated for 30 mins followed by CMFDA addition and measured after 30 mins by in-gel fluorescence binding assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 325.39, ALogP 3.83, HBA 5, HBD 0, PSA 59.23, QED 0.67
Compound (SMILES): CCn1ncc2c(NC3CCCCC3)c(C(=O)NCCCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)cnc21
InChIKey: REZMUAZEBVJSAG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 574.17, ALogP 6.9, HBA 7, HBD 3, PSA 96.76, QED 0.18
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/c1ccncc1)Cc1ccccc1)OCc1ccccc1
InChIKey: WREHODIBIMJNQJ-IBJAOLLWSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain assessed as rate constant for enzyme-inhibitor-substrate complex using Cbz-Phe-Arg-AMC as substrate measured up to 40 mins by fluorescence assay
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 505.62, ALogP 5.36, HBA 4, HBD 2, PSA 80.32, QED 0.29
Compound (SMILES): CCC[C@@H](NC(=O)c1ccc(-c2cc(Cl)ccc2-c2nc3cc(C)ccc3[nH]2)c(C(=O)O)c1)c1ccccc1
InChIKey: IBBGIFWIAFIMHZ-HHHXNRCGSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ-R expressed in HEK293 cells assessed as inhibition of forskolin- stimulated cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 538.05, ALogP 7.83, HBA 3, HBD 3, PSA 95.08, QED 0.19
Compound (SMILES): Cc1noc(C(F)F)c1[C@@H]1C[C@@](C)(c2ccc(F)cc2F)N=C(N)S1
InChIKey: UAOVZEVSVJFRHT-ZBEGNZNMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells expressing swedish mutant APP751 assessed as reduction in amyloid beta level measured after 19 hrs
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 373.38, ALogP 4.61, HBA 5, HBD 1, PSA 64.41, QED 0.8
Compound (SMILES): Cc1cc(-c2nnc(Sc3c(F)c(F)c(C(=O)NO)c(F)c3F)n2C)nn1C
InChIKey: QMFAUCXEBLCGCX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 insect cells pretreated with compound followed by Fluor de Lys deacetylase substrate addition by fluorescence method
Measurement: IC50 = 2527 nM (pChEMBL 5.599999904632568)
Descriptors: MW 416.36, ALogP 2.35, HBA 8, HBD 2, PSA 97.86, QED 0.29
Compound (SMILES): CC(C)C(=O)Nc1nnc(N2CCC(Oc3nnc(NC(=O)CC4CC4)s3)CC2)s1
InChIKey: YIGCPWMZLKZHNN-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant human His-tagged GAC (72 to 603 residues) expressed in Escherichia coli using glutamine as substrate incubated for 10 mins
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 451.58, ALogP 2.77, HBA 10, HBD 2, PSA 122.23, QED 0.63
Compound (SMILES): C/C1=C\CC(=O)/C(C)=C/[C@H]2OC(=O)[C@@H](C)C2CC1
InChIKey: WGKCHOCRVKQKKB-IWGQLRRZSA-N
Target: Taste receptor type 2 member 46 (SINGLE PROTEIN), Homo sapiens
UniProt: P59540
Assay: Antagonist activity at recombinant human N-terminal rat ST3 receptor-fused TAS2R46 expressed in HEK293T cells co-expressing Galpha16gust44 assessed as inhibition of 3 uM strychnine-induced intracellular calcium level by FLIPR assay
Measurement: IC50 = 97800 nM (pChEMBL 4.010000228881836)
Descriptors: MW 248.32, ALogP 2.81, HBA 3, HBD 0, PSA 43.37, QED 0.49
Compound (SMILES): CCN1C[C@]2(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)[C@@H]14
InChIKey: XLTANAWLDBYGFU-VTLKBQQISA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]-methyllycaconitine from alpha7* nAChR in rat brain P2 membranes after 2.5 hrs by liquid scintillation spectrometry
Measurement: Ki = 1.42 nM (pChEMBL 8.850000381469727)
Descriptors: MW 682.81, ALogP 2.04, HBA 11, HBD 2, PSA 144.3, QED 0.29
Compound (SMILES): O=C(N[C@@H]1CNCC[C@H]1c1ccc(Cl)cc1)c1ccc(-c2ncnc3c2CCC3O)s1
InChIKey: SFQRUWNPBHKLSQ-CTDRKSARSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 454.98, ALogP 3.71, HBA 6, HBD 3, PSA 87.14, QED 0.56
Compound (SMILES): CCCCc1cn(C2=CC(=O)c3cccc(O)c3C2=O)nn1
InChIKey: JXWUSPPSTINJIR-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7R expressed in HEK293 cells assessed as inhibition of ATP-induced ethidium iodide uptake preincubated for 5 mins followed by ATP induction and measured after 25 mins by fluorescence assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 297.31, ALogP 2.25, HBA 6, HBD 1, PSA 85.08, QED 0.94
Compound (SMILES): CN1CCN(c2nc3c(F)cccc3c(=O)n2-c2ccc(C(F)(F)F)cc2)CC1
InChIKey: ZJEPGNYUCZUYET-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Agonist activity at recombinant human TRPV4 expressed in HEK293 cells assessed as increase in intracellular calcium level after 30 mins by Fura-2 AM/Pluronic F-127 probe based fluorescence assay
Measurement: EC50 = 1444 nM (pChEMBL 5.840000152587891)
Descriptors: MW 406.38, ALogP 3.3, HBA 5, HBD 0, PSA 41.37, QED 0.61
Compound (SMILES): CCCCCOCc1c(Nc2ccc(S(N)(=O)=O)cc2)nc(N2CCOCC2)nc1C(=O)NCCOc1ccccc1
InChIKey: LXBKAZNTDDUEAE-UHFFFAOYSA-N
Target: NS5 (SINGLE PROTEIN), Zika virus
UniProt: A0A143MHK7
Assay: Inhibition of RNA-dependent RNA polymerase in Zika virus MR766 infected in African green monkey Vero E6 cells assessed as antiviral activity
Measurement: EC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 598.73, ALogP 3.22, HBA 10, HBD 3, PSA 158, QED 0.22
Compound (SMILES): CCCC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)CCC)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1
InChIKey: RGBUXGVFCASFTA-FDVQSTIFSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in human HuH7 replicon cells assessed as reduction in subgenomic viral RNA replication treated for 2 days followed by compound washout and subsequent compound dosing measured after 1 day by SEAP reporter gene assay
Measurement: EC50 = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 865.14, ALogP 10.24, HBA 8, HBD 2, PSA 124.6, QED 0.11
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccncc3)CC2)nc2c1CCCC2
InChIKey: FCLSFIPJKQGFST-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase using (DIG)-dUTP and biotin-labeled dNTPs as substrate after 1 hr by ELISA
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 468.61, ALogP 5.11, HBA 7, HBD 1, PSA 86.96, QED 0.54
Compound (SMILES): Cc1cc(C(=O)O)c2c(C(C)C)nn(-c3ccc(Cl)cc3)c2n1
InChIKey: LRMOBVZLNQXLBI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human GAL4-fused PPARalpha LBD expressed in human HepG2 cells after 24 hrs by renilla luciferase reporter gene assay
Measurement: EC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 329.79, ALogP 4.2, HBA 4, HBD 1, PSA 68.01, QED 0.78
Compound (SMILES): CCOc1ccc2nc(NC(=O)c3ccc(N4CCOCC4)cc3)sc2c1
InChIKey: VNLGODQDOSGIMV-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type human GST-tagged LRRK2 (970 to 2527 residues) expressed in baculovirus expression system assessed as reduction in ADP formation using LRRKtide as substrate measured after 1 hr in presence of ATP by Adapta assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 383.47, ALogP 3.78, HBA 6, HBD 1, PSA 63.69, QED 0.73
Compound (SMILES): COCC(=O)N1CCC(O)(c2ccc3nc(C)nc(N[C@H](C)c4cccc(C(F)(F)F)c4)c3c2)CC1
InChIKey: CWIAEEOXKCASQL-MRXNPFEDSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 502.54, ALogP 4.59, HBA 6, HBD 2, PSA 87.58, QED 0.51
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3cc(OCCCN4CCOCC4)c4c(c23)OCCO4)cc1F)Nc1cc(C(F)(F)F)ccc1F
InChIKey: IAINQPVVZAMDKF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human N-terminal GST-tagged VEGFR2 cytoplasmic domain (790 to 1356 residues) expressed in baculovirus expression system using Ulight-JAK-1(Tyr1023) peptide as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by spectrometric method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 661.58, ALogP 6.24, HBA 9, HBD 2, PSA 116.3, QED 0.16
Compound (SMILES): Oc1ccc(Cl)cc1-c1cnc[nH]1
InChIKey: CUHAKEYVFFILBK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by spectrophotometric method
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 194.62, ALogP 2.44, HBA 2, HBD 2, PSA 48.91, QED 0.73
Compound (SMILES): COP(C)(=O)NCCNc1nonc1/C(=N/O)Nc1ccc(F)c(C#N)c1
InChIKey: PPJGIMHETAHBGH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using L-tryptophan as substrate incubated for 48 hrs
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 397.31, ALogP 1.8, HBA 9, HBD 4, PSA 157.69, QED 0.13
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](c2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
InChIKey: ZTDBHWGOQHAIQU-WDOFQDPWSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Inhibition of LAP binding to human integrin alphavbeta8 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 839.95, ALogP -2.3, HBA 10, HBD 10, PSA 314.42, QED 0.07
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c([N+](=O)[O-])c2)sc1C(=O)O
InChIKey: HXPJAFTXHCOOJC-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 3 mins followed by substrate addition and measured at 1 min for 10 mins
Measurement: IC50 = 33.4 nM (pChEMBL 7.480000019073486)
Descriptors: MW 336.37, ALogP 3.76, HBA 6, HBD 1, PSA 102.56, QED 0.64
Compound (SMILES): COc1ccc(CNC(=O)C2CCN(C(=O)c3ccccc3)CC2)cc1OC
InChIKey: OJODVAHCAIUCKZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine as substrate by UV-visible absorption method
Measurement: IC50 = 4.11 nM (pChEMBL 8.390000343322754)
Descriptors: MW 382.46, ALogP 2.87, HBA 4, HBD 1, PSA 67.87, QED 0.83