lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1c2cccnc2C(=O)c2c1c(C(=O)O)c1ccccn21
InChIKey: MKTJVGXUMDRLRB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in N'-formlylkynurenine formation using D-Tryptophan as substrate in presence of aspartate and methylene blue
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 292.25, ALogP 1.81, HBA 5, HBD 1, PSA 88.74, QED 0.58
Compound (SMILES): COc1cccc(Nc2ncc3c(n2)-c2ccccc2SC3)c1
InChIKey: VVDUCYWHMWCZDC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human His-tagged KDR cytoplasmic domain (789 to 1356 residues) expressed in baculovirus expression system using Z'-LYTE-Tyr1 as substrate measured after 1 hr by Z'-LYTE assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 321.41, ALogP 4.5, HBA 5, HBD 1, PSA 47.04, QED 0.77
Compound (SMILES): C[C@H](Cc1ccc(OCc2ccccn2)cc1)N(C)CC(=O)O
InChIKey: HFCKZPDGGQLMRU-CQSZACIVSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells using benzylamine as substrate preincubated for 1 hr followed by substrate addition and measured after 30 mins by resazurin dye-based fluorescence assay
Measurement: IC50 = 26607 nM (pChEMBL 4.579999923706055)
Descriptors: MW 314.38, ALogP 2.61, HBA 4, HBD 1, PSA 62.66, QED 0.81
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)c2c(N)onc2n1
InChIKey: QICYOJLQEZXOEU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using biotin labeled substrate after 1 hr by HTFR assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 427.39, ALogP 5.44, HBA 5, HBD 3, PSA 106.07, QED 0.4
Compound (SMILES): COc1ccc(Nc2ncc3c(n2)-c2ccccc2SC3)cc1OC
InChIKey: COSLTNSLCMOPGO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human His-tagged KDR cytoplasmic domain (789 to 1356 residues) expressed in baculovirus expression system using Z'-LYTE-Tyr1 as substrate measured after 1 hr by Z'-LYTE assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 351.43, ALogP 4.51, HBA 6, HBD 1, PSA 56.27, QED 0.75
Compound (SMILES): CC(C)(C)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(N2CCCC2=O)cc1
InChIKey: OHVBJWIXOWVXMT-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: Induction of p53 transcriptional activity (unknown origin) expressed in HEK293 cells coexpressing TK-driven Rluc after 20 to 22 hrs by luciferase reporter gene assay
Measurement: EC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 412.56, ALogP 4.25, HBA 3, HBD 0, PSA 57.69, QED 0.76
Compound (SMILES): CC(=O)C1=C(O)C=C2Oc3c4c(c(C)c(O)c3[C@@]2(C)C1=O)O/C(=C\c1cc(Br)cs1)C4=O
InChIKey: YKCSRSLJKLKCPJ-ZZHBFDCBSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant Tdp1 (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured every 55 secs for 8 mins by fluorimetric assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 515.34, ALogP 4.66, HBA 8, HBD 2, PSA 110.13, QED 0.44
Compound (SMILES): CCCCCCC(=O)C/C=C/CCCCCCCC(=O)NCc1ccc(O)c(OC)c1
InChIKey: AVNMHHGKFSBVDT-JLHYYAGUSA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD2
Assay: Antagonist activity at recombinant rat TRPV2 expressed in HEK293 cells assessed as inhibition of LPC-induced Ca2+ levels preincubated for 5 mins followed by agonist addition by Fuo-4-AM based spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.62, ALogP 6.23, HBA 4, HBD 2, PSA 75.63, QED 0.21
Compound (SMILES): CCCCO/N=C(\C)c1cc(O)c2c(c1)OC(C)(C)[C@H]1CC=C(C)C[C@H]21
InChIKey: LAMDHEQCZZRWLN-MUPDODCCSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from recombinant human Cb2 receptor expressed in HEK293 cells
Measurement: Ki = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 357.49, ALogP 5.54, HBA 4, HBD 1, PSA 51.05, QED 0.33
Compound (SMILES): Cc1cncc(-c2cnc(N[C@@H]3C[C@H]4CC[C@H](N4)[C@H]3CCC3CCOCC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: MUHFIDSFEVZGLI-ULDOEVFSSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Inhibition of N-terminal FLAG-6His-tagged TEV-fused ATAD2 (981 to 1121 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) after 30 mins in presence of biotinylated triacetylated histone H4 peptide by alexa fluor 488-dye based TR-FRET assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 487.65, ALogP 4.73, HBA 6, HBD 3, PSA 91.93, QED 0.47
Compound (SMILES): Cc1ccc(N2CCN(C(=O)Nc3ccccc3)CC2)c2cc[nH]c12
InChIKey: KXFKUVHSCVQQCS-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Inhibition of GOT1 (unknown origin) using aspartate and alpha-ketoglutarate as substrate after 20 mins by MDH1 enzyme-coupled fluorescence assay
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 334.42, ALogP 3.83, HBA 2, HBD 2, PSA 51.37, QED 0.75
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)C(C)C
InChIKey: AQDVVQOHTRAYOH-IAUAMBRNSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in S2 insect cells using pyroGlu-Arg-Thr-Lys-Arg-AMC peptide as substrate after 1 hr by spectrofluorometry
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 1237.61
Compound (SMILES): Cc1ccc([C@H](C)Nc2c(NCCCCCC(=O)NO)c(=O)c2=O)cc1
InChIKey: GKYQOVWTPTZQAW-ZDUSSCGKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Fluor de Lys as substrate after 2 hrs by fluorescence method
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 359.43, ALogP 2.24, HBA 6, HBD 4, PSA 107.53, QED 0.22
Compound (SMILES): COC(=O)c1cc(C)cc(C[C@H](N)C(=O)O)c1
InChIKey: NFNNFFRHXLDFNV-JTQLQIEISA-N
Target: Large neutral amino acids transporter small subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01650
Assay: Cis-inhibition of human LAT1 expressed in TREx HEK293 cells at 200 uM assessed as inhibition of [3H]-gabapentin uptake preincubated for 3 mins at 37 degC followed by washing with choline buffer and measured after 3 hrs by scintillation counting analysis relative to BCH
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 237.25, ALogP 0.74, HBA 4, HBD 2, PSA 89.62, QED 0.75
Compound (SMILES): Cn1nc(C(=O)N2CCC(F)(F)C2)c2ccc(Nc3n[nH]c4cccnc34)cc21
InChIKey: GTHQUTAXFCXYOG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium flux preincubated for 2.5 mins followed by glutamate addition by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 397.39, ALogP 3.07, HBA 6, HBD 2, PSA 91.73, QED 0.55
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@]4(C)OC(C)=O)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: ICCKPNCNWPHSHH-LKKDXOCFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cell membranes after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 453.58, ALogP 3.63, HBA 6, HBD 0, PSA 57.23, QED 0.63
Compound (SMILES): CC(=O)N1N=C(NC2=NC(=O)/C(=C/c3cccc([N+](=O)[O-])c3)S2)SC1(C)c1ccccc1
InChIKey: RDXSBMACKLCYOT-ATVHPVEESA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of MT-stimulated EG5 ATPase activity (unknown origin) by pyruvate kinase/lactate dehydrogenase enzyme coupled photometric assay
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 467.53, ALogP 3.89, HBA 8, HBD 1, PSA 117.27, QED 0.41
Compound (SMILES): O=C(C[C@@H](Cc1ccc2ccccc2c1)n1cc(CNC(=O)c2ccc(F)cc2)nn1)NO
InChIKey: RASCFMYPAZDCKQ-JOCHJYFZSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: Inhibition of human IDE using insulin as substrate preincubated for 10 mis followed by substrate addition and measured after 30 mins
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 447.47, ALogP 3.18, HBA 6, HBD 3, PSA 109.14, QED 0.28
Compound (SMILES): Cc1ccc2c(c1)C(c1ccccc1)=C(Br)C2=O
InChIKey: ONHZHMLVYLDWNS-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q83
Assay: Inhibition of recombinant human AlkBH3 assessed as reduction in formaldehyde release using 40-mer single N3-meC as substrate incubated for 60 mins followed by substrate addition measured after 15 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 299.17, ALogP 4.35, HBA 1, HBD 0, PSA 17.07, QED 0.77
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CCC[C@H]1CCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: AAYBHLNWKYXETD-NRFANRHFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2LR expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta counting method
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 508.62, ALogP 4.94, HBA 6, HBD 0, PSA 79.54, QED 0.37
Compound (SMILES): CC(C)Cc1ccc(C(C)c2nc3cc(C(N)=O)ccc3n2Cc2ccccc2Cl)cc1
InChIKey: YXFOVOSLDZAZRU-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in A23187-stimulated human neutrophils assessed as reduction in 5-LO product formation preincubated for 15 mins followed by A23187 and arachidonic acid addition and measured after 10 mins by UV based RP-HPLC analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 445.99, ALogP 6.19, HBA 3, HBD 1, PSA 60.91, QED 0.37
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=C/NNc1nnc(C)c(O)n1
InChIKey: QXFKEPHBURJYFT-XYOKQWHBSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28300
Assay: Inhibition of recombinant human LOX expressed in HEK293 cells using diaminopentane as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorimetric method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 325.33, ALogP 1.11, HBA 8, HBD 3, PSA 115.63, QED 0.57
Compound (SMILES): COc1ccc(C2=C(c3ccc(OC)c(OC)c3)c3cc(-c4ccc(C)cc4)ccc3C2=O)cc1OC
InChIKey: LGOOACIGLKWOKC-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q83
Assay: Inhibition of recombinant human AlkBH3 assessed as reduction in formaldehyde release using 40-mer single N3-meC as substrate incubated for 60 mins followed by substrate addition measured after 15 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 492.57, ALogP 6.85, HBA 5, HBD 0, PSA 53.99, QED 0.28
Compound (SMILES): Cc1cscc1[C@H](CCN1[C@@H]2CC[C@H]1C[C@H](n1c(C)nnc1C(C)C)C2)NC(=O)C1CCC(F)(F)CC1
InChIKey: TYWBPHRPKOBRHM-AANQFLQQSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of RANTES-induced calcium flux preincubated for 10 mins followed by RANTES addition by fluo-4AM-based fluorescence assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 533.73, ALogP 6.32, HBA 6, HBD 1, PSA 63.05, QED 0.43
Compound (SMILES): COc1ccc(-c2nc(Cl)cc(Oc3ccc(OCCN4CCCC4)cc3)n2)cc1
InChIKey: MGWLACLTLHWFNG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluormone ES2 Green from full length human ER-alpha expressed in insect cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 6220 nM (pChEMBL 5.210000038146973)
Descriptors: MW 425.92, ALogP 5.07, HBA 6, HBD 0, PSA 56.71, QED 0.47
Compound (SMILES): CCC[C@@H](Nc1nc(Nc2ccc(F)c(Cl)c2)nc2ccccc12)C1CC1
InChIKey: YQRLBFUUOQUWJF-GOSISDBHSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Activation of SOS1 in human HeLa cells assessed as increase in RAS-GTP levels after 30 mins by pull-down assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 384.89, ALogP 6.16, HBA 4, HBD 2, PSA 49.84, QED 0.51
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCCSCCC(=O)NCc1ccc(O)c(OC)c1
InChIKey: CETSIMFFHDKGIW-NQLNTKRDSA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD2
Assay: Antagonist activity at recombinant rat TRPV2 expressed in HEK293 cells assessed as inhibition of LPC-induced Ca2+ levels preincubated for 5 mins followed by agonist addition by Fuo-4-AM based spectrofluorimetry
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 489.77, ALogP 7.95, HBA 4, HBD 2, PSA 58.56, QED 0.14
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CCCC[C@@H]1CCN1CCN(c2nsc3ccccc23)CC1
InChIKey: GGVSMYIRKIXVCG-OAQYLSRUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2LR expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta counting method
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 521.71, ALogP 4.6, HBA 7, HBD 0, PSA 69.64, QED 0.37
Compound (SMILES): N#Cc1ccc(-c2cc(-c3ccc(C(N)=O)cc3)cc(-c3cnco3)n2)cc1
InChIKey: IXZFNHWHQQEPPC-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Binding affinity to ATG-Myc (unknown origin) expressed in CEF cells assessed as inhibition of microtumor formation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.38, ALogP 4.04, HBA 5, HBD 1, PSA 105.8, QED 0.59
Compound (SMILES): CCOc1cccc2c(=O)c3c(oc12)CCN(Cc1ccccc1)C3
InChIKey: KUGALMXCRGARKJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 335.4, ALogP 3.75, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): O=C([O-])c1ccc(-c2ccccc2COc2cccc(C(F)(F)F)c2)cc1O.[K+]
InChIKey: IMDBGNHSPPBNIC-UHFFFAOYSA-M
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WU19
Assay: Inhibition of mouse recombinant glycolate oxidase expressed in Escherichia coli using glycolate as substrate by sulfonated DCIP dye-based assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 388.34, ALogP 5.36, HBA 3, HBD 2, PSA 66.76, QED 0.62
Compound (SMILES): O=C(CCCCCCn1cc(-c2ccc(Nc3c4ccccc4nc4ccccc34)cc2)nn1)NO
InChIKey: XXAXSXHMEURGFW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-peptide as substrate pretreated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 480.57, ALogP 5.85, HBA 7, HBD 3, PSA 104.96, QED 0.1
Compound (SMILES): Clc1ccc(C[n+]2cccc(Cn3c4ccccc4c4ccccc43)c2)cc1.[Cl-]
InChIKey: OBNLHPBJFYQERV-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Mixed-type inhibition of equine serum BuChE using varying levels of butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 383.9, ALogP 5.83, HBA 1, HBD 0, PSA 8.81, QED 0.35
Compound (SMILES): O=C(N[C@H]1C[C@@H](C(=O)NO)N(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)C1)c1cccc2no[n+]([O-])c12
InChIKey: VSIZVRGDQDWFQD-BTYIYWSLSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 (Phe107 to Pro449 residues) expressed in Escherichia coli preincubated for 45 mins followed by Mea-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 substrate addition by fluorescence assay
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 539.53, ALogP 1.32, HBA 9, HBD 3, PSA 178.01, QED 0.18
Compound (SMILES): CC(=O)NCc1cccc(OC[C@@H](O)CNCCc2ccc(NS(=O)(=O)Nc3ccccc3)cc2)c1
InChIKey: KAYOMTGFORONIU-VWLOTQADSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Antagonist activity at human beta3 adrenergic receptor expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of isoproterenol-induced intercellular calcium mobilization pre-incubated for 10 mins before isoproterenol addition by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 3.412 nM (pChEMBL 8.470000267028809)
Descriptors: MW 512.63, ALogP 2.66, HBA 6, HBD 5, PSA 128.79, QED 0.21
Compound (SMILES): CC(C)c1cc(C(=O)N2CCc3cc(NC(=O)CCCC(=O)NO)ccc32)c(O)cc1O
InChIKey: DASBFJPCNYHYIF-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC-geldanamycin binding to HSP90alpha (unknown origin) after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 55.9 nM (pChEMBL 7.25)
Descriptors: MW 441.48, ALogP 3.04, HBA 6, HBD 5, PSA 139.2, QED 0.33
Compound (SMILES): COc1cc(CN2CCN(c3ccccc3OC)CC2)ccc1OCc1cn(CCCCCCCCN(C)CCCCCNC(=O)COc2cccc(C#Cc3csc(C)n3)c2)nn1
InChIKey: FRDOLUJNVQSLJJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from recombinant human dopamine D2 receptor expressed in HEK293T cell membranes co-expressing mGluR5a (unknown origin) after 1 hr by liquid scintillation counting
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 891.2, ALogP 8, HBA 13, HBD 1, PSA 119.34, QED 0.04
Compound (SMILES): Cc1sc(-c2ccc(C#N)cc2)nc1OCc1ccc(CN2CCCCC2)cc1
InChIKey: QKJXEZPTKNFIJJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Nalpha-methylhistamine from human histamine H3 receptor expressed in HEK293 cell membranes
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 403.55, ALogP 5.56, HBA 5, HBD 0, PSA 49.15, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)NC(c1ccccc1)C(F)(F)C(=O)c1ccc2c(c1)OCO2
InChIKey: UUXCLBWETQQWIE-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Agonist activity at human GABA-B1/B2 receptor expressed in HEK293/Cre-luc cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 3 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.4, ALogP 4.5, HBA 5, HBD 1, PSA 73.86, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)N2CCN(c3cccc4[nH]ccc34)CC2)c(C)c1
InChIKey: FLBAPJKMHZKANY-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Inhibition of GOT1 (unknown origin) using aspartate and alpha-ketoglutarate as substrate after 20 mins by MDH1 enzyme-coupled fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.45, ALogP 4.14, HBA 2, HBD 2, PSA 51.37, QED 0.73
Compound (SMILES): COc1cc(Nc2ncc(C#N)c(Nc3ccccc3C(N)=O)n2)ccc1N1CCN(C)CC1
InChIKey: AOADXAAWRGMPGF-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of N-[3',6'-dihydroxy-3-oxo-3H-spiro(2-benzofuran-1,9'-xanthen)-5-yl]-N'-[2-(4-{4-[N-(2-chloro-6-methylphenyl)-5-carboxamido]-thiazol-2-yl})-amino-2-methyl-pyrimid-6-yl)piperazinyl]-ethyl]thiourea binding to human PKMYT1 kinase doamin expressed in Escherichia coli BL21 after 120 mins by fluorescence polarization asay
Measurement: Ki = 461.9 nM (pChEMBL 6.329999923706055)
Descriptors: MW 458.53, ALogP 2.69, HBA 9, HBD 3, PSA 132.43, QED 0.49
Compound (SMILES): CCCN(CCC)C(=O)CCC1N=C(c2ccccc2F)c2cc(Cl)ccc2NC1=O
InChIKey: MILCYISUNJAQSX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human TRPV1 expressed in HEK293 cells assessed as reduction in capsaicin-induced activity pretreated for 2.5 mins followed by capsaicin addition measured immediately in presence of coelenterazine h
Measurement: IC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 443.95, ALogP 5.07, HBA 3, HBD 1, PSA 61.77, QED 0.62
Compound (SMILES): COC(=O)c1cn([C@@H]2CN[C@H](C(=O)N3CCC(F)(F)C3)C2)nn1
InChIKey: QPWFZOLYRRVRBR-IUCAKERBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 expressed in baculovirus expression system using Ala-Pro-AMC as substrate by fluorometric analysis
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 329.31, ALogP -0.16, HBA 7, HBD 1, PSA 89.35, QED 0.78
Compound (SMILES): CN1CCN(CCCOc2cccc(CC(=O)Nc3nc(-c4ccncc4)cs3)c2)CC1
InChIKey: MISCDRJBXGYJGL-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha (1 to 351 residues) (unknown origin) using Leu-Arg-Arg-Ala-Ser-Leu-Gly as substrate by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 451.6, ALogP 3.4, HBA 7, HBD 1, PSA 70.59, QED 0.5
Compound (SMILES): Cc1noc(C)c1-c1cc(N)c2ncn(Cc3ccc(C4CO4)cc3)c2c1
InChIKey: XINQCOMOQIYWTG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal His-tagged BRD4 (BD1) (unknown origin) using biotinylated tetra-acetylated histone H4 peptide after 4 hrs by alpha-screen assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 360.42, ALogP 4.01, HBA 6, HBD 1, PSA 82.4, QED 0.44
Compound (SMILES): Cc1cccc(NC(=O)N2CCN(c3cccc4[nH]ccc34)CC2)c1
InChIKey: WUUKPVXYYQMBSG-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Inhibition of GOT1 (unknown origin) using aspartate and alpha-ketoglutarate as substrate after 20 mins by MDH1 enzyme-coupled fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.42, ALogP 3.83, HBA 2, HBD 2, PSA 51.37, QED 0.75
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC)C(=O)N[C@H]1CSSC[C@@H](C(=O)N(C)[C@H](C(N)=O)[C@@H](C)CC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](C)NC(=O)CN(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: FRBJTMQRKRBPSN-CMAFWTLXSA-N
Target: Complement C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P01024
Assay: Binding affinity to C3b derived from human plasma by SPR analysis
Measurement: Kd = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 1697.03
Compound (SMILES): [2H]C([2H])([2H])Cn1nc(C2CC2)c2ccc(Nc3n[nH]c4cccnc34)cc21
InChIKey: HTBTWHVWGPKYLC-FIBGUPNXSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium flux preincubated for 2.5 mins followed by glutamate addition by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 36.2 nM (pChEMBL 7.440000057220459)
Descriptors: MW 318.38, ALogP 3.95, HBA 5, HBD 2, PSA 71.42, QED 0.6
Compound (SMILES): CS(=O)(=O)N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: SSWMNOQWRGICRM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 503.42, ALogP 3.87, HBA 7, HBD 0, PSA 84.22, QED 0.42
Compound (SMILES): NC(=O)c1c[nH]c2nnnc(O)c12
InChIKey: YSMQDRZPBWWQRD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 179.14, ALogP -0.84, HBA 5, HBD 3, PSA 117.78, QED 0.53
Compound (SMILES): O=C(CCCCNc1c(Nc2ccccc2)c(=O)c1=O)NO
InChIKey: IAGAIPGZOYJZOQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Fluor de Lys as substrate after 2 hrs by fluorescence method
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 303.32, ALogP 1.11, HBA 6, HBD 4, PSA 107.53, QED 0.25
Compound (SMILES): C=CC(=O)N1CCCC(Cn2nc(-c3cnn(C)c3)c3c(N)ncnc32)C1
InChIKey: QADQQWAJRDABQR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 catalytic domain expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition measured after 30 mins by HTRF assay
Measurement: IC50 = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 366.43, ALogP 1.23, HBA 8, HBD 1, PSA 107.75, QED 0.7
Compound (SMILES): CC(C)(C)[C@H](N)C(=O)N1CCSCC1
InChIKey: FCZNGTLLENFWSY-MRVPVSSYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin)
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 216.35, ALogP 0.94, HBA 3, HBD 1, PSA 46.33, QED 0.71
Compound (SMILES): Cc1nnc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C(C)(C)C(F)(F)F)c1cccs1
InChIKey: KYZMFGSFFVWFMO-YRPNKDGESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of RANTES-induced calcium flux preincubated for 10 mins followed by RANTES addition by fluo-4AM-based fluorescence assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 511.66, ALogP 5.78, HBA 6, HBD 1, PSA 63.05, QED 0.49
Compound (SMILES): O=C(c1ccc2[nH]ccc2c1)N1CCC2(CC1)CC(=O)N(c1ccc(C(F)(F)F)cc1)C2
InChIKey: ZQIHKUNWDHPQDT-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of C-terminal His-tagged recombinant human ACC1 (1 to 2383 residues) expressed in Baculovirus infected Sf9 insect cells using acetyl CoA as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 441.45, ALogP 4.85, HBA 2, HBD 1, PSA 56.41, QED 0.62
Compound (SMILES): O=C(O)c1cc(-c2ccc(CO)o2)ccc1O
InChIKey: AXYBERUEQCATSF-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WU19
Assay: Inhibition of mouse recombinant glycolate oxidase expressed in Escherichia coli using glycolate as substrate by sulfonated DCIP dye-based assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 234.21, ALogP 1.84, HBA 4, HBD 3, PSA 90.9, QED 0.75
Compound (SMILES): O=C(Cc1cccc(OCCCN2CCOCC2)c1)Nc1nc(-c2ccncc2)cs1
InChIKey: ASXCGNIXISBSFP-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha (1 to 351 residues) (unknown origin) using Leu-Arg-Arg-Ala-Ser-Leu-Gly as substrate by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 438.55, ALogP 3.49, HBA 7, HBD 1, PSA 76.58, QED 0.52
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)CCCCCSc1nc2ccc(CO)cc2o1
InChIKey: TUYYAQLDBHVNME-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of ACAT1 in mouse J774 cells assessed as reduction in esterified cholesterol accumulation after 18 hrs in presence of 25-hydroxycholesterol
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 454.64, ALogP 6.86, HBA 5, HBD 2, PSA 75.36, QED 0.24
Compound (SMILES): CCCS(=O)(=O)Nc1cccc(CC(=O)Nc2nc(-c3c[nH]c4ncccc34)cs2)c1
InChIKey: KXFJZOILRJOMFN-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (6 to 553 residues) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate in presence of ATP by spectrophotometric assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 455.57, ALogP 4.02, HBA 6, HBD 3, PSA 116.84, QED 0.37
Compound (SMILES): O=C(Nc1ccc(Cc2ccccc2)cc1)N1CCN(c2cccc3[nH]ccc23)CC1
InChIKey: DTIZVKFDIMBDCG-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Inhibition of GOT1 (unknown origin) using aspartate and alpha-ketoglutarate as substrate after 20 mins by MDH1 enzyme-coupled fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.52, ALogP 5.11, HBA 2, HBD 2, PSA 51.37, QED 0.49
Compound (SMILES): COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(OC)c1O
InChIKey: TYYAZOHZYNVFNK-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal truncated recombinant human LSD1 (151 to 852 residues) expressed in Escherichia coli using histone H3 (1 to 21 residues) K4me2 peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by peroxidase-coupled assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 447.24, ALogP 2.84, HBA 6, HBD 2, PSA 105.17, QED 0.55
Compound (SMILES): O=C(Nc1ccccn1)N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: FLDMTNMBEOEUAH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 545.43, ALogP 5.54, HBA 7, HBD 1, PSA 92.07, QED 0.32
Compound (SMILES): Cc1ccccc1C[n+]1cccc(Cn2c3ccccc3c3ccccc32)c1.[Br-]
InChIKey: CAORUJWSAJYDON-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by Ellman's method
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 363.48, ALogP 5.49, HBA 1, HBD 0, PSA 8.81, QED 0.37
Compound (SMILES): Cn1ccc(-c2ccc(Cc3cc(C(=O)NC[C@@H]4CCCO4)nc4c3ccn4C)cn2)n1
InChIKey: FGEROXCEFCKHLR-SFHVURJKSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Agonist activity at rat M1 receptor expressed in CHO cells assessed as increase in calcium mobilization measured after 2.5 mins by Fluo-4-AM dye based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.51, ALogP 2.87, HBA 7, HBD 1, PSA 86.86, QED 0.51
Compound (SMILES): O=C(NCCCO)c1ccc(Cl)cn1
InChIKey: IESGCGALGQYRJN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat MAOB using benzylamine as substrate pretreated for 1200 secs followed by substrate addition and measured after 3600 secs
Measurement: IC50 = 20580 nM (pChEMBL 4.690000057220459)
Descriptors: MW 214.65, ALogP 0.85, HBA 3, HBD 2, PSA 62.22, QED 0.73
Compound (SMILES): O=C(O)c1ccc(C(=O)N[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)nc1
InChIKey: QEBYISWYMFIXOZ-INIZCTEOSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced intracellular calcium levels preincubated for 2.5 mins followed by icilin addition by CCD-camera-based FLASH luminometric analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 453.32, ALogP 3.87, HBA 5, HBD 2, PSA 101.41, QED 0.55
Compound (SMILES): CSc1ccn2c3c(c(C(=O)NCCN(C)C)c2c1)C(=O)c1cccnc1C3=O
InChIKey: LENCVJLQNLPRCF-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IFN-gamma-stimulated IDO1 in human HeLa cells after 24 hrs by Ehrlich's reagent based assay
Measurement: IC50 = 1083 nM (pChEMBL 5.960000038146973)
Descriptors: MW 408.48, ALogP 2.12, HBA 7, HBD 1, PSA 83.78, QED 0.51
Compound (SMILES): CCC(C)[C@H](N)C(=O)N1CCSCC1
InChIKey: GXAMSSGCAIVQME-GKAPJAKFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin)
Measurement: IC50 = 6.93 nM (pChEMBL 8.15999984741211)
Descriptors: MW 216.35, ALogP 0.94, HBA 3, HBD 1, PSA 46.33, QED 0.76
Compound (SMILES): Cc1ccc(-n2nc(COC(=O)COc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3)cc2-c2ccc(F)cc2)cc1
InChIKey: ILGSJFZBBMJSPZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) using arachidonic acid as substrate pretreated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 30160 nM (pChEMBL 4.519999980926514)
Descriptors: MW 576.58, ALogP 6.59, HBA 8, HBD 1, PSA 103.79, QED 0.2
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@]4(C)C(=O)c4ccc(C(F)(F)F)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: XJMKGMFJEWMXQR-MUPDXCHFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cell membranes after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 81.1 nM (pChEMBL 7.090000152587891)
Descriptors: MW 567.65, ALogP 6.21, HBA 5, HBD 0, PSA 48, QED 0.39
Compound (SMILES): CC(C)(CCCCC(=O)NO)Nc1c(Nc2ccc(C(F)(F)F)cc2)c(=O)c1=O
InChIKey: RHUMXXCHLQENCI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Fluor de Lys as substrate after 2 hrs by fluorescence method
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 413.4, ALogP 3.3, HBA 6, HBD 4, PSA 107.53, QED 0.22
Compound (SMILES): CCCC1CCc2c(sc(NC(=O)C3CCN(C(C)=O)CC3)c2C(N)=O)C1
InChIKey: FXNYZYYGJQZLKQ-UHFFFAOYSA-N
Target: DNA repair protein REV1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBZ9
Assay: Displacement of FAM-labelled polkappa-RIR peptide from recombinant human C-terminal Rev1 (1158 to 1251 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by fluorescence polarization assay
Measurement: Ki = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 391.54, ALogP 2.95, HBA 4, HBD 2, PSA 92.5, QED 0.81
Compound (SMILES): COc1ccc(-c2nn(Cc3nc4cccc(F)c4c(=O)n3-c3ccccc3C)c3ncnc(N)c23)cn1
InChIKey: FIPRACFVSSQKBB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using Biotin-S11S12 as substrate after 120 mins in presence of ATP by ADPGlo luminescence assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 508.52, ALogP 3.67, HBA 10, HBD 1, PSA 126.63, QED 0.37
Compound (SMILES): O=C(Nc1cccc2cccnc12)N1CCN(c2cccc3[nH]ccc23)CC1
InChIKey: RWPOXVOYEGNONC-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Inhibition of GOT1 (unknown origin) using aspartate and alpha-ketoglutarate as substrate after 20 mins by MDH1 enzyme-coupled fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.44, ALogP 4.07, HBA 3, HBD 2, PSA 64.26, QED 0.56
Compound (SMILES): COc1cccc(COc2ccc(C[C@@H](C)N(C)CC(=O)O)cc2)c1
InChIKey: SXHFXHBJYUKYRJ-OAHLLOKOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells using benzylamine as substrate preincubated for 1 hr followed by substrate addition and measured after 30 mins by resazurin dye-based fluorescence assay
Measurement: IC50 = 2109 nM (pChEMBL 5.679999828338623)
Descriptors: MW 343.42, ALogP 3.22, HBA 4, HBD 1, PSA 59, QED 0.76
Compound (SMILES): Cc1cc(SC(Cc2ccccc2)c2ccc(-c3ccc(F)cc3)cc2)ccc1OCC(=O)O
InChIKey: XWFOXJOKNROYGR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma expressed in monkey CV-1 cells coexpressing TK-PPRE-Luc after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.58, ALogP 7.34, HBA 3, HBD 1, PSA 46.53, QED 0.26
Compound (SMILES): C[n+]1c2c(c(N)c3ccccc31)C(=O)/C(=C/c1cccc3ccccc13)CC2.[I-]
InChIKey: ZPWPPSSEAGEKIT-FLNCGGNMSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to amyloid beta (1 to 42) (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 365.46, ALogP 4.61, HBA 2, HBD 1, PSA 46.97, QED 0.4
Compound (SMILES): CC(C)(C)C1=NN(c2ccccc2)C(=O)C1
InChIKey: NOSULZKBEJXMKJ-UHFFFAOYSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28300
Assay: Inhibition of recombinant human LOX expressed in HEK293 cells using diaminopentane as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorimetric method
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 216.28, ALogP 2.83, HBA 2, HBD 0, PSA 32.67, QED 0.71
Compound (SMILES): CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)c3cccnc3)cc2Cl)CC1
InChIKey: XLLWEIMFRZNCGR-UHFFFAOYSA-N
Target: DNA repair protein REV1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBZ9
Assay: Displacement of FAM-labelled polkappa-RIR peptide from recombinant human C-terminal Rev1 (1158 to 1251 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by fluorescence polarization assay
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 400.91, ALogP 3.68, HBA 4, HBD 1, PSA 65.54, QED 0.85
Compound (SMILES): CC(=O)C1=C(O)C=C2Oc3c4c(c(C)c(O)c3[C@@]2(C)C1=O)O/C(=C\c1ccc(Br)s1)C4=O
InChIKey: NBLSNTCFQXRPOY-XQVAWMAZSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant Tdp1 (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured every 55 secs for 8 mins by fluorimetric assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 515.34, ALogP 4.66, HBA 8, HBD 2, PSA 110.13, QED 0.44
Compound (SMILES): CC(C)CNC(=O)[C@@H](NC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)C1=NO[C@H]2OCC[C@@H]12)C(C)C
InChIKey: PYLBUGZKLHPNGY-IETWJJJSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 (unknown origin) using fluorogenic substrate
Measurement: Ki = 4124 nM (pChEMBL 5.380000114440918)
Descriptors: MW 682.86, ALogP 1.58, HBA 10, HBD 6, PSA 205.78, QED 0.13
Compound (SMILES): COc1ccc(COc2ccc(-c3ccc(O)c(C(=O)[O-])c3)cc2)cc1.[K+]
InChIKey: APPMQXNUTWVHOZ-UHFFFAOYSA-M
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WU19
Assay: Inhibition of mouse recombinant glycolate oxidase expressed in Escherichia coli using glycolate as substrate by sulfonated DCIP dye-based assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 350.37, ALogP 4.35, HBA 4, HBD 2, PSA 75.99, QED 0.69
Compound (SMILES): Cc1noc(C)c1-c1ccc(=O)n(Cc2cccc(F)c2)c1
InChIKey: HNPBIIPFQQSPRU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal His-tagged BRD4 (BD1/BD2) (unknown origin) using biotinylated tetra-acetylated histone H4 peptide after 30 mins by alpha-screen assay
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 298.32, ALogP 3.31, HBA 4, HBD 0, PSA 48.03, QED 0.75
Compound (SMILES): Nc1onc2nc(-c3ccccc3)cc(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)c12
InChIKey: SLISIKPCTWVFBQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using biotin labeled substrate after 1 hr by HTFR assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 455.91, ALogP 6.44, HBA 5, HBD 3, PSA 106.07, QED 0.29
Compound (SMILES): CC(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)B(O)O
InChIKey: VLZULUSEVVVPSA-IRXDYDNUSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate incubated for 10 mins followed by substrate addition measured after 1 hr by spectrofluorimetric method
Measurement: IC50 = 4.16 nM (pChEMBL 8.380000114440918)
Descriptors: MW 362.28
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(CCCC(C)(C)c1ccc(C)cc1)CC2
InChIKey: HVACNJHBAXOENX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD2
Assay: Antagonist activity at rat TRPV2 expressed in HEK293 cells assessed as inhibition of LPC-induced increase in intracellular calcium level pretreated for 5 mins followed by LPC addition by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 408.63, ALogP 7.67, HBA 2, HBD 1, PSA 29.46, QED 0.43
Compound (SMILES): O=C(N/N=C1\CC2(CCCCC2)Oc2c1ccc1ccccc21)C1C2CC3CC(C2)CC1C3
InChIKey: SGZWKWDDCXXCAG-QCWLDUFUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His-6 tagged recombinant EGFR cytoplasmic domain (645 to 1186 residues) (unknown origin) expressed in Baculovirus infected Sf9 cells by dissociation-enhanced lanthanide fluorescence immunoassay/time-resolved fluorometric analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 442.6, ALogP 6.22, HBA 3, HBD 1, PSA 50.69, QED 0.56
Compound (SMILES): Cn1nc(C2CC2)c2ccc(Nc3n[nH]c4ncccc34)cc21
InChIKey: BOBGBFGRCGCNSE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium flux preincubated for 2.5 mins followed by glutamate addition by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 43.2 nM (pChEMBL 7.369999885559082)
Descriptors: MW 304.36, ALogP 3.47, HBA 5, HBD 2, PSA 71.42, QED 0.61
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CCCCC[C@H]1CCN1CCN(c2cccc3sccc23)CC1
InChIKey: ACSUMENHCIMTQG-QHCPKHFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2LR expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta counting method
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 534.75, ALogP 5.6, HBA 6, HBD 0, PSA 56.75, QED 0.32
Compound (SMILES): O=C1CCSc2ccc(Cl)cc21
InChIKey: OKHUUKHZUNKSQA-UHFFFAOYSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to N-terminal His6 tagged VHL (54 to 213 residues)/ELoC (17 to 112 residues)/EloB (1 to 120 residues) (unknown origin) complex expressed in Escherichia coli BL21(DE3) assessed as dissociation constant by ITC method
Measurement: Kd = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 198.67, ALogP 3.02, HBA 2, HBD 0, PSA 17.07, QED 0.64
Compound (SMILES): O=C(O)Cc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: VUMNNUCXVXYNLJ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at full length human FXR expressed in HeLa cells co-expressing BSEP-pGL3/pSG5-hRXR assessed as inhibition of GW4064-induced receptor activation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 331.37, ALogP 4.23, HBA 2, HBD 2, PSA 66.4, QED 0.73
Compound (SMILES): Cn1cc2c(NS(=O)(=O)c3ccc(Br)cc3)c(CC3CCCCC3)ccc2n1
InChIKey: ZOVRAQNCAWDITM-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using [3H]-myristoyl-coA/biotinylated CAP5.5 as substrate after 15 mins by scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 462.41, ALogP 5.26, HBA 4, HBD 1, PSA 63.99, QED 0.56
Compound (SMILES): COCCn1cc(-c2nn(CC3CCN(C(=O)CN(C)C)CC3)c3ncnc(N)c23)cn1
InChIKey: FOEZLHWGSIFZRR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 catalytic domain expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition measured after 30 mins by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 441.54, ALogP 0.72, HBA 10, HBD 1, PSA 120.22, QED 0.54
Compound (SMILES): O=C(N[C@@H](Cc1ccc(OCc2ccc(-c3ccccc3)cc2)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1cccnc1
InChIKey: SMMOVTLHWLZLTP-HKBQPEDESA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bid-BH3 peptide binding to Bcl-2 (unknown origin) after 3 hrs by fluorescence polarization method
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 671.13, ALogP 5.74, HBA 8, HBD 2, PSA 157.6, QED 0.13
Compound (SMILES): COc1ccc(-c2nc(Cl)cc(Oc3ccc(OCCN(C)C)cc3)n2)cc1
InChIKey: VJOSVFISFSCMQU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluormone ES2 Green from full length human ER-alpha expressed in insect cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 5960 nM (pChEMBL 5.21999979019165)
Descriptors: MW 399.88, ALogP 4.54, HBA 6, HBD 0, PSA 56.71, QED 0.52
Compound (SMILES): Cc1nn(CC2CCC2)c2ccc(Nc3n[nH]c4cccnc34)cc12
InChIKey: XYKDESCFCVKMAD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium flux preincubated for 2.5 mins followed by glutamate addition by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 46.8 nM (pChEMBL 7.329999923706055)
Descriptors: MW 332.41, ALogP 4.16, HBA 5, HBD 2, PSA 71.42, QED 0.59
Compound (SMILES): O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)OCc1cc(-c2ccc(C(F)(F)F)cc2)n(-c2ccccc2)n1
InChIKey: UOZXBKGWGMGKBA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) using arachidonic acid as substrate pretreated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 32930 nM (pChEMBL 4.480000019073486)
Descriptors: MW 612.56, ALogP 7.16, HBA 8, HBD 1, PSA 103.79, QED 0.18