lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=[N+]([O-])c1ccc(CNc2cc(Br)cc3[nH]ncc23)cc1
InChIKey: MAACLNKBFOTDTC-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of N-terminal hexa-histidine tagged human TDO (19 to 388 residues) expressed in Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 to 60 mins by microplate reader analysis
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 347.17, ALogP 3.85, HBA 4, HBD 2, PSA 83.85, QED 0.55
Compound (SMILES): C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CNC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(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: FCPOHOGMLPVMKM-AOALLVCUSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]-epibatidine from Lymnaea stagnalis Acetylcholine-binding protein measured after 1 hr by liquid scintillation counter
Measurement: Ki = 24547.09 nM (pChEMBL 4.610000133514404)
Descriptors: MW 1708.86
Compound (SMILES): C=CC(=O)Nc1cccc(C)c1Nc1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: SZSUVLBJSWOXIX-CQSZACIVSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal 6His-tagged FGFR4 (unknown orgin) (445 to 753 residues) expressed in Rosetta (NEB) cells using Tyr 04 peptide as substrate incubated for 1 hr in presence of 150 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 482.37, ALogP 6.58, HBA 5, HBD 3, PSA 91.93, QED 0.26
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@@H]1CCC2[C@H]3Cc4ccc(O)c5c4[C@@]2(CN3CC2CC2)[C@H]1O5
InChIKey: QSDAZOGZAFZJKU-VJDACXOJSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to OX1R (unknown origin) by calcium assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.55, ALogP 3.58, HBA 5, HBD 1, PSA 66.15, QED 0.71
Compound (SMILES): COc1cc(-c2nc(SCc3ccccc3C(F)(F)F)[nH]c(=O)c2C#N)cc(OC)c1OC
InChIKey: XLINZKYNCZARRR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using FAM-labeled JQ-1 as fluorescent substrate assessed as inhibition constant incubated for 30 mins by competitive fluorescence polarization method
Measurement: Ki = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 477.46, ALogP 4.65, HBA 7, HBD 1, PSA 97.23, QED 0.39
Compound (SMILES): NC(=O)c1ccc(-c2ccc(/C=N/NC(N)=S)o2)cc1
InChIKey: FYEGXKYSNJHGJJ-FRKPEAEDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 main protease using DABCYL-KTSAVLQSGFRKM-E(EDANS)-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 288.33, ALogP 1.21, HBA 4, HBD 3, PSA 106.64, QED 0.45
Compound (SMILES): O=C(Cc1ccccc1F)Nc1cnn(-c2ccccc2)n1
InChIKey: XTMNZNHZKMLCFF-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 (unknown origin) using C22-acyl-CoA as substrate by radiometric enzyme assay
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 296.31, ALogP 2.59, HBA 4, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): O=C(O)c1ccc(C2(NC(=O)c3c(Cc4ccc(F)cc4)sc4c3CCOC4)CC2)cc1
InChIKey: XUWCATKRIRFSGD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in CHO/Galpha16 cells preincubated for 15 mins followed by PGE2 addition by calcium flux assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 451.52, ALogP 4.67, HBA 4, HBD 2, PSA 75.63, QED 0.57
Compound (SMILES): O=c1[nH][nH]c(=O)c2cc(OCC3CCCCC3)ccc12
InChIKey: PCAWJIMDNGAMRA-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of human PARP-10 using NAD+ as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 274.32, ALogP 2.18, HBA 3, HBD 2, PSA 74.95, QED 0.9
Compound (SMILES): O=C(O)c1ccc(NC(=S)Nc2nc(-c3ccc(Br)cc3)cs2)cc1O
InChIKey: BLCBCMPYJRNAFB-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 using fluorogenic substrate preincubated for 1 hr in presence of NAD followed by substrate addition and measured after 15 to 30 mins by trypsin-coupled fluorescence plate reader analysis
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 450.34, ALogP 4.79, HBA 5, HBD 4, PSA 94.48, QED 0.43
Compound (SMILES): O=C(NO)c1ccc(CC(=O)N2CCC(N3C(=O)[C@H](c4ccccc4)[C@H]3c3ccccc3)CC2)cc1
InChIKey: CQDGHPGHRDLMBC-KAYWLYCHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length C-terminal FLAG/His-tagged HDAC1 expressed in Sf9 insect cells using ZMAL (Z-(Ac)Lys-AMC as substrate measured after 90 mins by fluorescence plate reader analysis
Measurement: IC50 = 5140 nM (pChEMBL 5.289999961853027)
Descriptors: MW 483.57, ALogP 3.71, HBA 4, HBD 2, PSA 89.95, QED 0.32
Compound (SMILES): CCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3ccccc3F)cc2F)c1=O
InChIKey: BAMIYVRZXOGEQP-JTQLQIEISA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of His fused human DHODH expressed in Escherichia coli using DHO as substrate by DCIP absorbance based colorimetry assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 487.39, ALogP 2.8, HBA 8, HBD 2, PSA 111.27, QED 0.5
Compound (SMILES): OC[C@@H]1Cc2cc(Cl)c(F)cc2[C@H](c2ccccc2)N1
InChIKey: HZLMCNNTTGDCQF-LRDDRELGSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells assessed as increase in relative fluorescence unit measured for 2 mins by FLIPR based membrane potential assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 291.75, ALogP 3.08, HBA 2, HBD 2, PSA 32.26, QED 0.89
Compound (SMILES): O=C(c1ccco1)N(Cc1ccccc1F)C1CCN(CCc2ccccc2)CC1
InChIKey: WADXPQMUTSVGAD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes by microbeta scintillation counting method
Measurement: Ki = 116.7 nM (pChEMBL 6.929999828338623)
Descriptors: MW 406.5, ALogP 4.77, HBA 3, HBD 0, PSA 36.69, QED 0.57
Compound (SMILES): O=c1[nH]c(Cc2cc(O)ccc2Oc2ccccc2Cl)no1
InChIKey: FTXROWZKXDEZKT-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Displacement of [3H]NCS-382 from CaMK2alpha in rat brain cerebral cortex membrane homogenates assessed as inhibition constant measured after 60 mins by TopCount scintillation counting method
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 318.72, ALogP 3.11, HBA 5, HBD 2, PSA 88.35, QED 0.77
Compound (SMILES): CCN(CC)Cc1ccccc1CNC(=O)c1cccc(NC(=O)c2ccc(Br)cc2)c1
InChIKey: PXKDXQYLENYGCE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using acetylthiocholine iodide or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 0.087 nM (pChEMBL 10.0600004196167)
Descriptors: MW 494.43, ALogP 5.47, HBA 3, HBD 2, PSA 61.44, QED 0.41
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CC=C(c2ncnc3c2[C@H](C)CC(=O)N3)CC1)c1ccc(Cl)cc1
InChIKey: WLQQISMLFAWNEA-OXQOHEQNSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant AKT1 (104 to 480 end residues) (unknown origin) catalytic domain expressed in Sf21 cells using peptide substrate incubated for 1 hr in presence of ATP by caliper off-chip mobility shift assay
Measurement: IC50 = 951 nM (pChEMBL 6.019999980926514)
Descriptors: MW 468, ALogP 3.97, HBA 5, HBD 2, PSA 87.22, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc3ccccc3c2-c2ccc([18F])cc2)cc1
InChIKey: KOYUROFZGQHJJX-LRFGSCOBSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin)
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 367.41, ALogP 3.48, HBA 4, HBD 1, PSA 77.98, QED 0.6
Compound (SMILES): Cc1cc(-c2n[nH]c(C)c2-c2ccc(-c3cccc(S(N)(=O)=O)c3)c(C3CC3)c2)ccn1
InChIKey: LWAOLQIWVBZQLW-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full-length wild type LRRK2 (unknown origin) using LRRKtide as substrate incubated for 1 hr in presence of ATP by TR-FRET based ADAPTA assay
Measurement: IC50 = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 444.56, ALogP 4.95, HBA 4, HBD 2, PSA 101.73, QED 0.45
Compound (SMILES): CCOc1ncc2cc(-c3ccc4ncn(C)c4c3)c(=O)n(-c3ccc(OC(F)F)cc3)c2n1
InChIKey: DOAANOOOWBAPIM-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) assessed as S-adenosyl methionine production using L-methionine as substrate pretreated for 60 mins followed by L-methionine and ATP addition
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 463.44, ALogP 4.33, HBA 8, HBD 0, PSA 84.06, QED 0.37
Compound (SMILES): COc1ccc(-c2nc(C(=O)NCCNC3=CC(=O)c4cc[nH]c4C3=O)cc3c2[nH]c2ccccc23)cc1
InChIKey: FJXNQCSLBYVNOT-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of NQO1 in human HT-29 cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 505.53, ALogP 4, HBA 6, HBD 4, PSA 128.97, QED 0.25
Compound (SMILES): O=C1c2ccccc2-c2onc3c(N4CCN(c5ccc(O)cc5)CC4)cc(NCCP(=O)(O)O)c1c23
InChIKey: SLTWXRYVPUOYGK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) using biotin-labelled IRS-1 peptide as substrate incubated for 15 mins by ELISA based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 520.48, ALogP 3.66, HBA 8, HBD 4, PSA 139.37, QED 0.25
Compound (SMILES): O=C1NCc2nc(-c3c(F)cccc3F)cc(Nc3ccc(N4CCOCC4=O)cn3)c21
InChIKey: MBDFURBNMPAMJT-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Tyk2 & JAK2 Caliper Assay: The caliper machine employs an off chip mobility shift assay to detect phosphorylated peptide substrates from kinase assays, using microfluidics technology. The assays are carried out at ATP concentration equivalent to the ATP Km, and at 1 mM ATP. Compounds are serially diluted in DMSO then further diluted in assay buffer (25 mM HEPES, pH 7.5, 0.01% Brij-35, 0.01% Triton, 0.5 mM EGTA). 5 ul of diluted compound was added into wells first, then 10 ul of enzyme mix was added into wells, followed by 10 uL of substrate mix (peptide and ATP in 10 mM MgCl2) to start reaction. Reaction was incubated at 28° C. for 25 min and then added 25 ul stop buffer (100 mM HEPES, 0.015% Brij-35, 50 mM EDTA), followed by reading with Caliper. JAK2 at 1 nM final concentration and TYK2 at 9.75 nM are from Carna, and substrates used are ATP at 20 and 16 uM, respectively. JAK2 assay uses peptide 22 and TYK2 uses peptide 30 (Caliper), each at 3 uM.
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 437.41, ALogP 2.77, HBA 6, HBD 2, PSA 96.45, QED 0.65
Compound (SMILES): C#Cc1nccc(C#Cc2ccc3ncn(-c4ccnc(N)n4)c3c2)n1
InChIKey: WNLGVAACMXTAJX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of His6-tagged human NIK (330 to 680 residues) S549D mutant expressed in baculovirus-infected Sf9 cells incubated for 30 mins in presence of ATP by ADP-GloTM assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 337.35, ALogP 1.57, HBA 7, HBD 1, PSA 95.4, QED 0.53
Compound (SMILES): CCOc1cccc(F)c1C#Cc1cn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: FNWJTKORFPPIAM-QTQZEZTPSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of NAE (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 507.5, ALogP -0.21, HBA 11, HBD 4, PSA 185.04, QED 0.33
Compound (SMILES): CC(C)N1CCC(NC(=O)c2ccnn2Cc2cc(-c3ccc(Cl)s3)on2)CC1
InChIKey: YFJDHVGZJKUARO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human fXa assessed as inhibition constant using Cbz-D-Arg-Gly-L-Arg-pNA as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by spectrofluorometric method
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 433.97, ALogP 3.9, HBA 7, HBD 1, PSA 76.19, QED 0.64
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)NC(Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: WQAVPPWWLLVGFK-PALRNTPVSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S proteasome subunit beta-5i (unknown origin) using Ac-ANW-AMC as substrate and measured after 30 mins
Measurement: IC50 = 45.81 nM (pChEMBL 7.340000152587891)
Descriptors: MW 580.68, ALogP 0.64, HBA 8, HBD 3, PSA 138.6, QED 0.28
Compound (SMILES): O=c1[nH]cc(SCc2ccc(C(F)(F)F)nc2)[nH]c1=O
InChIKey: YJVJFNNRYTWVCP-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant full length human DAO preincubated with compound for 20 mins measured after 4 hrs by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 303.26, ALogP 1.77, HBA 4, HBD 2, PSA 78.61, QED 0.67
Compound (SMILES): Cc1cccc(C2NCCc3c2[nH]c2ccc(O)cc32)c1.Cl
InChIKey: GVBPCQIHGUTISZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 278.36, ALogP 3.42, HBA 2, HBD 3, PSA 48.05, QED 0.64
Compound (SMILES): Cc1ccc2c(c1O)-c1cccc3c1C(C2)N(C)CC3
InChIKey: YGOZTDLAUVOPMF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from Sprague-Dawley rat hippocampal membrane 5HT1A receptor incubated for 10 mins by liquid scintillation analysis
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 265.36, ALogP 3.45, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): O=C1OC(c2ccsc2)(c2ccccc2O)CC(O)=C1Sc1ccccc1Cl
InChIKey: SVLLCBRZYCZYMN-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA (unknown origin)
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 430.93, ALogP 5.86, HBA 6, HBD 2, PSA 66.76, QED 0.51
Compound (SMILES): CCCCn1cc(C(=O)N[C@H](C(N)=O)C(C)(C)C)c2cccnc21
InChIKey: UXPONYQLKCUMSK-CQSZACIVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in human HEK293-EBNA cells incubated for 60 mins by radioligand competitive binding assay based liquid scintillation counter
Measurement: Ki = 15.49 nM (pChEMBL 7.809999942779541)
Descriptors: MW 330.43, ALogP 2.47, HBA 4, HBD 2, PSA 90.01, QED 0.85
Compound (SMILES): CCOc1ccccc1C(=O)NC(=O)c1cc2cc(OC)ccc2s1
InChIKey: REZQMTZCSULTPV-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged Clk1 (129 to 484 residues) expressed in Escherichia coli expression system using GRSRSRSRSRSRSRS peptide as substrate incubated for 15 mins in presence of ATP by phosphoimager analysis
Measurement: IC50 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 355.42, ALogP 3.88, HBA 5, HBD 1, PSA 64.63, QED 0.71
Compound (SMILES): NC(=O)c1cccc2cn(-c3ccc(OCCCCCC(=O)NO)cc3)nc12
InChIKey: SDKDBWKZDAKINH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 derived from human HeLa cell nucleus
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 382.42, ALogP 2.57, HBA 6, HBD 3, PSA 119.47, QED 0.3
Compound (SMILES): O=C(OCc1ccccc1)N1CCOCC1c1cccc(N2CCN(CCCO)CC2)c1
InChIKey: NYQOWDCWPBGAEZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 439.56, ALogP 2.9, HBA 6, HBD 1, PSA 65.48, QED 0.72
Compound (SMILES): C/C(=N/NC(=O)Nc1ccc(S(C)(=O)=O)cc1)c1ccc(Cl)cc1
InChIKey: KAEWMUHPVXSHMZ-ODLFYWEKSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using arachidonoyl as substrate preincubated for 5 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 365.84, ALogP 3.29, HBA 4, HBD 2, PSA 87.63, QED 0.64
Compound (SMILES): c1cc(Nc2ncnc3[nH]ccc23)c2c(c1)OCO2
InChIKey: BXGOCWHGJUHMMD-UHFFFAOYSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of recombinant human TTBK1 using RICDLHDDEEDEAMSITA as substrate incubated for 30 mins in presence of 33P-gamma-ATP
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 254.25, ALogP 2.43, HBA 5, HBD 2, PSA 72.06, QED 0.73
Compound (SMILES): O=C(Cn1sc2cccc(C(F)(F)F)c2c1=O)Nc1ccccc1
InChIKey: QNVGRQLQPFCNPP-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease using Mca-AVLQSGFRK(Dnp)K as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured every 30 secs for 10 mins by fluorescence based analysis
Measurement: IC50 = 224.2 nM (pChEMBL 6.650000095367432)
Descriptors: MW 352.34, ALogP 3.72, HBA 4, HBD 1, PSA 51.1, QED 0.78
Compound (SMILES): Cc1ccc(-c2c(C#N)c(=O)[nH]c3cccnc23)cc1
InChIKey: PPEWVYJCVXLBGH-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of full length human PDE9A expressed in Sf9 insect cells using [3H]-cGMP as substrate incubated for 60 mins by microbeta scintillation counter analysis
Measurement: IC50 = 725 nM (pChEMBL 6.139999866485596)
Descriptors: MW 261.28, ALogP 2.77, HBA 3, HBD 1, PSA 69.54, QED 0.73
Compound (SMILES): CC(C)(C)OC(=O)/C=C/C(=O)NCC(=O)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: OARRRJMBVLTHME-OMZBKJOOSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1188.48
Compound (SMILES): Cc1c[nH]c2nc(Nc3c4c(cc5c3CCC5)CCC4)nn2c1=O
InChIKey: BJINPOVJEDXYIK-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in LPS-pretreated PBMC (unknown origin) assessed as reduction in IL-1beta release pretreated for 30 mins followed by ATP stimulated and measured after 1 hr by ELISA
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 321.38, ALogP 2.45, HBA 5, HBD 2, PSA 75.08, QED 0.76
Compound (SMILES): N#C[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1
InChIKey: GSGMVIWXDJOUDP-ZEQRLZLVSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of full length Trypanosoma brucei rhodesiense rhodesain expressed in pichia pastoris using Cbz-Phe-Arg-AMC as substrate measured for 10 mins by fluorometric enzyme assays
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 429.5, ALogP 3.81, HBA 3, HBD 2, PSA 81.99, QED 0.54
Compound (SMILES): COc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(F)cc2)cc(OC)c1O
InChIKey: LKIORBAIZWRLKK-LOSJGSFVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 574.67, ALogP 3.6, HBA 7, HBD 3, PSA 125.4, QED 0.28
Compound (SMILES): O=C(NCC1CCN(Cc2ccc(F)cc2)CC1)c1ccc2c(c1)[nH]c1c(NC(=O)C3CC3)nccc12
InChIKey: SPVTVHLKNQDYED-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 499.59, ALogP 4.85, HBA 4, HBD 3, PSA 90.12, QED 0.34
Compound (SMILES): O=C(NCC(F)(F)F)[C@@H]1CCCCOc2cccc(c2)C[C@H](N2CCCC2=O)C(=O)N[C@@H](CCc2ccccc2)C(=O)N1
InChIKey: QHVWUQNZLCAIFO-GSDHBNRESA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5c subunit using Suc-LLVY-AMC as substrate measured after 1.2 hrs in presence of SDS
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 602.65, ALogP 3.06, HBA 5, HBD 3, PSA 116.84, QED 0.47
Compound (SMILES): COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCN1CCC(NC(=O)C(=O)Nc2ccc(F)nc2)CC12CCCCC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GUPMRLYYXYTBFX-YCYDFNDISA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: CD4 mimetic activity at gp120 in HIV-1 KP-5mvcR infected in human TZM-bl cells assessed as inhibition of viral entry by measuring reduction in RLU by single round assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1175.4
Compound (SMILES): CC(C)N1CC(C(C)(C)CO)Nc2ccc([N+](=O)[O-])cc21
InChIKey: DXSKRDFNTBCWQQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of [3H]T from Androgen receptor derived from Sprague-Dawley rat prostate assessed as inhibition constant incubated for 2 hrs by scintillation counter analysis
Measurement: Ki = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 293.37, ALogP 2.62, HBA 5, HBD 2, PSA 78.64, QED 0.66
Compound (SMILES): Cc1cccc(Nc2nc(NCCCO)nc3c2cnn3-c2ccccc2)c1
InChIKey: ALKLEJFDIFUWAN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 374.45, ALogP 3.66, HBA 7, HBD 3, PSA 87.89, QED 0.43
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)CCC(C)C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O)[C@@H](C)O
InChIKey: RENPDYVOYXZYRP-SDXCNODLSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of Plasmodium falciparum SUB1
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 1171.27
Compound (SMILES): FC(F)(F)c1cccc(Oc2ccc(Nc3ncnc4[nH]ccc34)cc2)c1
InChIKey: XZZQAPZKCGJAQA-UHFFFAOYSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of recombinant human TTBK1 using RICDLHDDEEDEAMSITA as substrate incubated for 30 mins in presence of 33P-gamma-ATP
Measurement: IC50 = 5610 nM (pChEMBL 5.25)
Descriptors: MW 370.33, ALogP 5.51, HBA 4, HBD 2, PSA 62.83, QED 0.5
Compound (SMILES): N.O=C(O)c1cc(-c2ccc(CNc3ccc(Br)cc3)o2)ccc1O
InChIKey: MVHXINROGSSELN-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJM8
Assay: Inhibition of N-terminal His-tagged human recombinant glycolate oxidase expressed in Escherichia coli BL21 (DE3) cells using glycolate as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 388.22, ALogP 4.73, HBA 4, HBD 3, PSA 82.7, QED 0.59
Compound (SMILES): Cc1cc2ncccc2cc1Nc1ncc2c(n1)n([C@@H]1CCN(C)C1)c(=O)n2C
InChIKey: BKFQDJSERMBSAM-OAHLLOKOSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in human A549 cells assessed as reduction in irradiation-induced autophosphorylation at S2056 residue preincubated for 1 hr followed by 8 Gy irradiation and measured after 1 hr by ELISA
Measurement: IC50 = 608 nM (pChEMBL 6.21999979019165)
Descriptors: MW 389.46, ALogP 2.61, HBA 8, HBD 1, PSA 80.87, QED 0.58
Compound (SMILES): O=C1N(C2CCCCC2)CC[C@]12C[C@@H](O)CN2CC1CCCCC1
InChIKey: PSVGFVCWRYFXGM-QUCCMNQESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin) using 3H-cortisone as substrate by scintillation proximity assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 334.5, ALogP 2.94, HBA 3, HBD 1, PSA 43.78, QED 0.86
Compound (SMILES): O=C(Nc1ccc(-c2cn([C@@H]3CN[C@H](C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)C3)nn2)cn1)C1CC1
InChIKey: ZGJPEVGMGPUSJY-YJBOKZPZSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 519.92, ALogP 3.9, HBA 7, HBD 3, PSA 113.83, QED 0.45
Compound (SMILES): CC[C@@](C)(O)C#Cc1cc2c(ccn2-c2cc(OC)nc(N)n2)cn1
InChIKey: HPJVZSVEIGCFJP-GOSISDBHSA-N
Target: Tau-tubulin kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ55
Assay: Inhibition of TTBK2 (unknown origin)
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 337.38, ALogP 1.92, HBA 7, HBD 2, PSA 99.08, QED 0.71
Compound (SMILES): COc1ccc(Cn2c(=O)c3nnn(-c4ccc(N5CCNCC5)c(C(F)(F)F)c4)c3c3cc(-c4ccc(OC)nc4)ccc32)cc1
InChIKey: WITCSGDSOQLVCT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase RIO2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BVS4
Assay: Binding affinity to wild-type human partial length RIOK2 (M1 to D313 residues) expressed in mammalian expression system assessed as dissociation constant by KINOMEscan assay
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 641.65, ALogP 5.29, HBA 10, HBD 1, PSA 99.33, QED 0.25
Compound (SMILES): COc1ccc(-c2cccc(S(=O)(=O)N[C@@H](Cc3cccc(C(=N)N)c3)C(=O)N3CCC(NC(=O)NC(C)(C)C)CC3)c2)c(OC)c1
InChIKey: ZCJBTVKDUCCWKY-LJAQVGFWSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Binding affinity to N-terminal MRGS(His)6GSDDDDK-tagged Matriptase (unknown origin) expressed in Escherichia coli assessed as inhibition constant using Mes-DArg-Pro-Arg-AMC as substrate
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 664.83, ALogP 3.63, HBA 7, HBD 5, PSA 175.94, QED 0.15
Compound (SMILES): c1cc2nc3c(cc2cc1CCCN1CCCC1)[nH]c1ccc(CCCN2CCCC2)cc13
InChIKey: LOXPVNACWPVATF-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase derived from human A2780 cell extract by TRAP assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 440.64, ALogP 5.93, HBA 3, HBD 1, PSA 35.16, QED 0.37
Compound (SMILES): O=C(O)c1ccc2c(c1)Oc1ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc1CC2
InChIKey: DCDHLZQZFDFFHL-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) assessed as induction of coactivator SRC-1 peptide recruitment measured by TR-FRET assay
Measurement: EC50 = 833 nM (pChEMBL 6.079999923706055)
Descriptors: MW 522.38, ALogP 7.69, HBA 5, HBD 1, PSA 81.79, QED 0.28
Compound (SMILES): CS(=O)(=O)N1CCN(c2nc(-c3ccc4oc(N)nc4c3)nc(N3CCOCC3)n2)CC1
InChIKey: QYPZGWHPROWFKH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate in presence of ATP measured after 1 hr by ADP-Glo assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 460.52, ALogP 0.18, HBA 11, HBD 1, PSA 143.81, QED 0.57
Compound (SMILES): Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(Br)c(F)c4)nn3)[C@H]2O)n(-c2cc(Cl)ccc2C(F)(F)F)n1
InChIKey: GGYZEYHYWHBAKR-WHCFWRGISA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of His-tagged recombinant human Gal-3 preincubated for 30 mins followed by B-ASF addition measured after 1 hr by time resolved fluorescence based assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 665.8, ALogP 3.94, HBA 10, HBD 3, PSA 131.34, QED 0.22
Compound (SMILES): Cn1ccc2ccc(O)c(C(=O)OCC(F)(F)F)c21
InChIKey: KYMDYLAWBYOWGN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of full-length ovine COX-1 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by colorimetry
Measurement: IC50 = 12590 nM (pChEMBL 4.900000095367432)
Descriptors: MW 273.21, ALogP 2.6, HBA 4, HBD 1, PSA 51.46, QED 0.86
Compound (SMILES): CNc1cccc2ccc(=O)[nH]c12
InChIKey: ULTMSLOMPUYORV-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase by isothermal titration calorimetry (ITC) assay
Measurement: Kd = 32000 nM (pChEMBL 4.5)
Descriptors: MW 174.2, ALogP 1.57, HBA 2, HBD 2, PSA 44.89, QED 0.69
Compound (SMILES): O=C(Cc1nnn[nH]1)Cn1nc(-c2ccccc2O)nc1-c1ccccc1O
InChIKey: VFXVGJWTIMTXOL-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 377.36, ALogP 1.35, HBA 9, HBD 3, PSA 142.7, QED 0.46
Compound (SMILES): CCc1ccc2c(c1)nc(NCc1ccco1)n2Cc1ccccc1C(F)(F)F
InChIKey: YMKOEEHNLWMMKK-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of human TRPC5 channel expressed in HEK293 cells assessed as inhibition of EA-evoked Calcium influx by measuring reduction in intracellular Ca2+ level and measured upto 360 sec by Fluo-4/AM dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.42, ALogP 5.87, HBA 4, HBD 1, PSA 42.99, QED 0.44
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccc(O)c(OC)c4)nc(I)nc31)[C@H](O)[C@@H]2O
InChIKey: YCANDZAEAZGGNT-CKMXMFDLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I] N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3A receptor stably expressed in HEK293 cell membrane by radioligand inhibition assay
Measurement: Ki = 6.34 nM (pChEMBL 8.199999809265137)
Descriptors: MW 580.38, ALogP 0.83, HBA 10, HBD 5, PSA 154.65, QED 0.2
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4OCc4ccc(Br)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ZIQMWXSNQCJESQ-NKYRPOHVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins by LANCE ultra assay
Measurement: EC50 = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 520.38, ALogP 1.75, HBA 10, HBD 4, PSA 134.78, QED 0.37
Compound (SMILES): O=C(NCCCCCCO)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: SBUMQHNOHGSMGP-LJAQFQLOSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 893.1, ALogP 4.75, HBA 7, HBD 5, PSA 177.25, QED 0.09
Compound (SMILES): Cc1ccc(C2CC(c3cccs3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: HKFLEDCNJFJMQT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using p-Nitrophenylacetate as substrate by SDS-PAGE analysis
Measurement: Ki = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 397.53, ALogP 4.06, HBA 5, HBD 1, PSA 75.76, QED 0.72
Compound (SMILES): CCOc1cc(Nc2ncc(OCc3c(F)c(OC)cc(OC)c3F)cn2)ccc1N1CCC(N2CCN(C)CC2)CC1
InChIKey: MMUPSFVFBRAVOH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG channel expressed in CHO cells at -80 mV holding potential by Qpatch clamp method
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 598.7, ALogP 4.71, HBA 10, HBD 1, PSA 84.45, QED 0.34
Compound (SMILES): Nc1nccc(N2CCC[C@@H](NC(=O)CNc3cc(Cl)cc(Cl)c3)C2)n1
InChIKey: FZCWMXUFVZVPIN-CYBMUJFWSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated 30 mins by FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 395.29, ALogP 2.56, HBA 6, HBD 3, PSA 96.17, QED 0.72
Compound (SMILES): Cc1c(C#N)cccc1[C@@H](C)Nc1nnc(C)c2cc(Cl)c(N3CCOCC3)cc12
InChIKey: VXXMCSCGVGFZND-OAHLLOKOSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to N-terminal his-TEV-Avi-tagged human recombinant SOS1 expressed in Escherichia coli assessed as inhibition constant incubated for 10 to 15 mins by HTRF displacement assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 421.93, ALogP 4.78, HBA 6, HBD 1, PSA 74.07, QED 0.65
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)n2)ccc1N1CCOCC1
InChIKey: IGFXLLZDACGNOA-VURPSTOHSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged recombinant human JAK1 (866 to 1154 residues) expressed in baculovirus infection system by FRET assay
Measurement: IC50 = 1115 nM (pChEMBL 5.949999809265137)
Descriptors: MW 503.94, ALogP 1.74, HBA 10, HBD 3, PSA 127.3, QED 0.48
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: BOHGAMFJXLBMRS-YOBLAHPSSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Binding affinity to human GLP-1R expressed in CHO cells coexpressing beta-arrestin-2 incubated for 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 3267.66
Compound (SMILES): N#Cc1ccccc1Oc1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: VLHOIKJZIFODTH-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length wild type LRRK2 (unknown origin) by LRRKtide Adapta assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 312.33, ALogP 4.29, HBA 4, HBD 1, PSA 74.59, QED 0.61
Compound (SMILES): CC(C)C(=O)Nc1cc(NC(=O)C[C@H](C(=O)N[C@@H]2C(=O)N3CCCN3Cc3ccccc32)C2CCC2)n(C)n1
InChIKey: WYKMFPSOYVZXGA-OFVILXPXSA-N
Target: Signal peptide peptidase-like 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCT8
Assay: Inhibition of human SPPL2A expressed in human U2OS cells assessed as nuclear mask transferring to EGFP channel using EGFP-labeled TNFalpha (aa1-76) NTF as substrate and measured after 24 hrs by Hoechst staining based translocation assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 535.65, ALogP 2.58, HBA 7, HBD 3, PSA 128.67, QED 0.48
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2nc(-c3ncc(F)cc3F)cnc21
InChIKey: ISRXKAWIPSNRQS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 410.38, ALogP 2.76, HBA 7, HBD 3, PSA 132.94, QED 0.48
Compound (SMILES): CCCC1CNCc2c1[nH]c(=O)c(C#N)c2-c1ccc(C#N)cc1.Cl
InChIKey: MSAGHGYXMZCOFK-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of full length human PDE9A expressed in Sf9 insect cells using [3H]-cGMP as substrate incubated for 60 mins by microbeta scintillation counter analysis
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 318.38, ALogP 2.77, HBA 4, HBD 2, PSA 92.47, QED 0.91
Compound (SMILES): COc1cc(CN2CCc3c(cc(Cn4ccn(C)c4=N)cc3-c3cccnc3OC)C2=O)cc(OC)c1
InChIKey: SCAVCMXGKQTZFE-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Competitive binding affinity to N-terminal 6xHis-SUMO-tagged human WDR5 (22 to 334 residues) expressed in Escherichia coli BL21-Gold (DE3) cells assessed as inhibition constant using 10-mer-Thr-FAM peptide as substrate incubated for 1 hr by Lantha Screen based TR-FRET assay
Measurement: Ki = 0.055 nM (pChEMBL 10.260000228881836)
Descriptors: MW 513.6, ALogP 3.64, HBA 8, HBD 1, PSA 94.6, QED 0.39
Compound (SMILES): CC1(C)COc2cc(F)ccc2C1O
InChIKey: HFAUOYIPDOQJFB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as a substrate and measured for 125 sec by DTNB based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 196.22, ALogP 2.28, HBA 2, HBD 1, PSA 29.46, QED 0.69
Compound (SMILES): CO[C@H](Cc1cc2ccc(=O)oc2cc1O)C(C)(C)O
InChIKey: OJEGRVOAHOTCSV-CYBMUJFWSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase in virus infected human C8166 cells assessed as reduction in virus-induced cytopathic effect by MTT assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 278.3, ALogP 1.83, HBA 5, HBD 2, PSA 79.9, QED 0.83
Compound (SMILES): N=C(N)NCCCC[C@@H]1NC(=O)CCCCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](CCCCNC(=S)NCCC(=O)O)NC1=O
InChIKey: NAPJOFDZHACSMW-ACRUOGEOSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 (unknown origin)
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 684.86, ALogP -1.45, HBA 8, HBD 11, PSA 282.75, QED 0.04
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)cc2)nc1Nc1ccc2cn[nH]c2c1
InChIKey: CLBDTZNPSUWWJD-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 36.5 nM (pChEMBL 7.440000057220459)
Descriptors: MW 497.65, ALogP 4.36, HBA 8, HBD 3, PSA 88.24, QED 0.36
Compound (SMILES): Cc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)cc(=O)n1-c1cccnc1C(F)(F)F
InChIKey: WGANABNMPJMCRM-YVEFUNNKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of N-terminal his6-tagged wild type recombinant human SHP2 (1 to 597 residues) expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 6,8-difluoro-4-methylumbelliferyl phosphate as substrate pretreated for 30 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.44, ALogP 2.29, HBA 7, HBD 1, PSA 86.27, QED 0.8
Compound (SMILES): CC(=O)Nc1ccc(-c2csc(NC(=S)Nc3ccc(C(=O)O)c(O)c3)n2)cc1
InChIKey: OVNADWUMFBAZAV-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 using fluorogenic substrate preincubated for 1 hr in presence of NAD followed by substrate addition and measured after 15 to 30 mins by trypsin-coupled fluorescence plate reader analysis
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 428.5, ALogP 3.98, HBA 6, HBD 5, PSA 123.58, QED 0.39
Compound (SMILES): CC(C)=CCC/C(C)=C/COc1ccc(C2SCC(=O)N2Cc2ccccc2)cc1
InChIKey: YUGHBBQIHLPTFO-LTGZKZEYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant human TDP1 measured by real-time oligonucleotide biosensor assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 421.61, ALogP 6.53, HBA 3, HBD 0, PSA 29.54, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)NN(C[C@@H]1CCNC1=O)C(=O)CCl
InChIKey: UAFLFCJAOKBHAW-RDJZCZTQSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro expressed in Escherichia coli BL21 DE3 using FAM-KTSAVLQSGFRKMEK-TAMRA fluorogenic peptide as substrate preincubated for 1 hr followed by substrate addition measured after 30 mins by FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 461.95, ALogP 1.55, HBA 4, HBD 4, PSA 123.4, QED 0.35
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: YMHBKYYWYOQEBS-OTQNVIFNSA-N
Target: Melanoma-associated antigen 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43358
Assay: Inhibition of Eu-W1024 streptavidin-labeled MAGEA4 (unknown origin) expressed in Escherichia coli BL21-(DE3) incubated for 30 to 60 mins by LANCE TR-FRET assay
Measurement: IC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 1332.51
Compound (SMILES): NNC(=O)c1nc(-c2ccc(Cl)cc2)cc(-c2ccc(C(F)(F)F)nc2)n1
InChIKey: ZVMYOZKNDYIANM-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Mus musculus
UniProt: E9Q6R7
Assay: Modulation of mouse Utrophin in mouse myoblast expressing LUmdx assessed as upregulation of utrophin mRNA expression incubated for 24 hrs by cell-based luciferase reporter assay
Measurement: EC50 = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 393.76, ALogP 3.48, HBA 5, HBD 2, PSA 93.79, QED 0.4
Compound (SMILES): C[N+]12CCC(CC1)C(Oc1ccc(/C=C/c3ccccc3)cc1)C2.[I-]
InChIKey: QKBJZXRBCXKJCP-USRGLUTNSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]alpha-bungarotoxin from human alpha7 nAChR expressed in SH-SY5Y cells membrane assessed as inhibition constant preincubated for 5 mins followed by overnight incubation with [125I]alpha-bungarotoxin by beta liquid scintilation analysis
Measurement: Ki = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 320.46, ALogP 4.47, HBA 1, HBD 0, PSA 9.23, QED 0.6
Compound (SMILES): CCCC1CNCc2c1[nH]c(=O)c(C#N)c2N1CCC(C)(C)CC1.Cl
InChIKey: SRXVUZJPEPMGHQ-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of full length human PDE9A expressed in Sf9 insect cells using [3H]-cGMP as substrate incubated for 60 mins by microbeta scintillation counter analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 328.46, ALogP 2.86, HBA 4, HBD 2, PSA 71.92, QED 0.89
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)nc1
InChIKey: OOEKCGKFHYHSPV-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54646
Assay: Enzyme-Linked Immunosorbent Assay: Compounds were assayed for their ability to activate AMPK using an enzyme-linked immunosorbent assay. Reagents and procedures for measuring AMPK activation are well known and kits for AMPK activation assays are commercially available.
Measurement: EC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 497.64, ALogP 3.43, HBA 5, HBD 1, PSA 68.78, QED 0.54
Compound (SMILES): CC1Nc2c(c(=O)n(C)c3ccc(Nc4ccnc(Cl)c4C#N)cc23)OCC12CC2
InChIKey: CPRJDQUHIKJKEF-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of human C-terminal nanoLuc-tagged BCL6 expressed in HEK293T cells co-expressing HaloTagged-SMRT using NanoBRET furimazine as substrate incubated for 6 hrs by NanoBRET assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 421.89, ALogP 4.18, HBA 7, HBD 2, PSA 91.97, QED 0.6
Compound (SMILES): [11CH3]N1CCC(COC(=O)c2cc(Cl)c(N)c3c2OCCO3)CC1
InChIKey: FWDOTRBSNDBFMN-BJUDXGSMSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity to 5-HT4 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 340.81, ALogP 2.19, HBA 6, HBD 1, PSA 74.02, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(CCn2c(SCC(=O)c3ccc(F)cc3)nc3ccccc3c2=O)cc1
InChIKey: MCVTXQFMNJUSTO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 497.57, ALogP 3.4, HBA 7, HBD 1, PSA 112.12, QED 0.23
Compound (SMILES): O=C1NCc2nc(-c3c(F)cccc3F)nc(Nc3ccc(C4CCNC4=O)cc3)c21
InChIKey: SLXXWNWVARCDMA-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH1 domain (unknown origin) measured in presence of 10 uM ATP
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 421.41, ALogP 3.01, HBA 5, HBD 3, PSA 96.01, QED 0.6
Compound (SMILES): COC(=O)C1CCN(C(=O)c2ccc(SCc3cnc4nc(N)nc(N)c4n3)nc2)CC1
InChIKey: WSVXHZUMXANBHW-UHFFFAOYSA-N
Target: Pteridine reductase, putative (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q581W1
Assay: Inhibition of recombinant Trypanosoma brucei PTR1 expressed in Escherichia coli BL21 (DE3) cells using H2B as substrate in presence of cytochrome c and NADPH by envision multilabel reader
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 454.52, ALogP 1.3, HBA 11, HBD 2, PSA 163.1, QED 0.42