lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C(=S)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccc(C#Cc3ccc([N+](=O)[O-])cc3)cc21
InChIKey: LYWWSHXDKOOQPV-QFIPXVFZSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to recombinant RIPK1 (unknown origin) assessed as dissociation constant by kinomescan assay
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 538.59, ALogP 3.66, HBA 7, HBD 2, PSA 126.28, QED 0.17
Compound (SMILES): Cc1cc(CN2C(=O)CN(c3ccc(C(C)C)cc3)C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: JOULTWATRYWKHA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in african green monkey COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 438.52, ALogP 4.64, HBA 4, HBD 1, PSA 87.15, QED 0.64
Compound (SMILES): Nc1ncnc2c1c(Br)cn2[C@@H]1O[C@H](/C=C/C2CC(N)C2)[C@@H](O)[C@H]1O
InChIKey: FLHBSWBSWYEXMO-ASYTYYIBSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 410.27, ALogP 0.69, HBA 8, HBD 4, PSA 132.44, QED 0.55
Compound (SMILES): Cn1ncc2cc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)ccc2c1=O
InChIKey: OVCGZYQGQZKDFH-BETUJISGSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) using peptide substrate TK-S and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 4.22 nM (pChEMBL 8.380000114440918)
Descriptors: MW 433.44, ALogP 3.17, HBA 8, HBD 3, PSA 110.75, QED 0.58
Compound (SMILES): COc1ccc2c3c(oc2c1)CN(CCCCCC(=O)NO)CC3
InChIKey: VAKSFLLKWXWXNG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic Boc-Lys (aetyl)-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 2 hrs by measuring fluorescence intensity using multimode microplate reader
Measurement: IC50 = 58.4 nM (pChEMBL 7.230000019073486)
Descriptors: MW 332.4, ALogP 2.87, HBA 5, HBD 2, PSA 74.94, QED 0.46
Compound (SMILES): CC(C)COc1sc(S(C)(=O)=O)c2c1CC(F)(F)[C@H]2O
InChIKey: BFDISGZIVSWNJB-VIFPVBQESA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to human recombinant HIF-2alpha (240 to 350 residues) assessed as as dissociation constant by ITC analysis
Measurement: Kd = 72500 nM (pChEMBL 4.139999866485596)
Descriptors: MW 326.39, ALogP 2.41, HBA 5, HBD 1, PSA 63.6, QED 0.92
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)C1C=CCC1C(c1ccc(O)cc1)N2
InChIKey: YYSXDTCHPSPCCB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant incubated for 6 hrs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 342.42, ALogP 2.87, HBA 4, HBD 3, PSA 92.42, QED 0.73
Compound (SMILES): O=C(Nc1ccc(O)c(C(F)(F)F)c1)Nc1nc2ccc(C(=O)O)cc2s1
InChIKey: ALDBPVJRMZHTRH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: Inhibition of recombinant 17beta-HSD10 (unknown origin) using ALLOP as substrate and NAD+ as cofactor preincubated for 5 mins followed by substrate addition and measured after 20 mins by fluorometric assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 397.33, ALogP 4.36, HBA 5, HBD 4, PSA 111.55, QED 0.49
Compound (SMILES): CCOC(=O)COC(=O)Nc1c(C)cccc1C(C)(C)C
InChIKey: GFIGVUSXWHCHRE-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-activated human PBMC cells assessed as inhibition of ATP/nigericin induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins and further stimulated with ATP for 1 hr by ELISA
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 293.36, ALogP 3.4, HBA 4, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): COC(=O)c1ccc(-c2c3c(c(NC(=O)NS(=O)(=O)c4cc(C(C)(C)O)co4)c4c2CCC4)CCC3)cc1
InChIKey: RPTIRHXQRBSOLZ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta secretion primed with LPS for 4.5 hs followed by incubation with compound for 30 mins and later stimulation with ATP for 30 mins by ELISA
Measurement: IC50 = 1121 nM (pChEMBL 5.949999809265137)
Descriptors: MW 538.62, ALogP 4.45, HBA 7, HBD 3, PSA 134.94, QED 0.39
Compound (SMILES): CS(=O)(=O)c1sc(-c2ccc(F)cc2)c2c1[C@H](O)C(F)(F)CC2
InChIKey: BSLNBWGCFHYQTJ-ZDUSSCGKSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Inhibition of HIF-2alpha transcriptional activity in human 786-0 cells transfected with HRE-luc2P assessed as decrease in luminescence incubated for 48 hrs by luciferase reporter assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 362.39, ALogP 3.57, HBA 4, HBD 1, PSA 54.37, QED 0.89
Compound (SMILES): CC(=O)N1CCC(NC(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)CC1
InChIKey: MNURAJYDDKUJPK-RQXXJAGISA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 484.52, ALogP -0.84, HBA 11, HBD 4, PSA 173.65, QED 0.37
Compound (SMILES): O=C(Nc1cccc2ncn(Cc3cnn4ccccc34)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
InChIKey: FDZLFYQJJDMYKI-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 480.31, ALogP 4.36, HBA 7, HBD 2, PSA 101.52, QED 0.4
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4cccc(OC(F)F)c4)c(F)c3)c2cc1OC
InChIKey: JEOMAHYDHFLUII-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: Inhibition of plasmodium falciparum PK6 incubated for 2 hrs by luciferin-based luminescence assay
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 499.45, ALogP 6.43, HBA 6, HBD 2, PSA 90.94, QED 0.29
Compound (SMILES): COc1ccc(C(=O)Nc2cc(-c3nc4c(F)cccc4[nH]3)[nH]n2)cc1Cl
InChIKey: WAFOCCJXOPLCPQ-UHFFFAOYSA-N
Target: Forkhead box protein O1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of human FOXO1 expressed in HEK293 cells by Dual-Glo luciferase assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 385.79, ALogP 4.01, HBA 4, HBD 3, PSA 95.69, QED 0.49
Compound (SMILES): O=[N+]([O-])c1ccc(-c2csc(N/N=C(/CSc3nc4ccccc4s3)c3ccccc3)n2)cc1
InChIKey: RJFAJFMQYLNQDL-MEFGMAGPSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Competitive inhibition of recombinant human MAO-A using tyramine hydrochloride as substrate by Ampliflu red reagent and horseradish peroxidase based fluorescence microplate reader analysis
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 503.63, ALogP 6.94, HBA 9, HBD 1, PSA 93.31, QED 0.11
Compound (SMILES): Fc1cccc(-c2nc(Nc3cn[nH]c3)ccc2OC(F)F)c1
InChIKey: WZVRLJHRHJORJJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 S133D mutant (unknown origin) preincubated for 5 to 10 mins followed by substrate addition and measured for 10 mins by coupled enzyme based fluorescence analysis
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 320.27, ALogP 3.96, HBA 4, HBD 2, PSA 62.83, QED 0.75
Compound (SMILES): O=C1CC[C@H](NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)CN1
InChIKey: BEILWJKGWBDPRG-IUIMMGEKSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.4, ALogP 0.99, HBA 6, HBD 3, PSA 95.48, QED 0.71
Compound (SMILES): CC#CC1CCN(C(=O)c2cn(-c3cccc(N(C)C)c3)c(=O)c3cc(OC)c(OC)cc23)CC1
InChIKey: JBAMQEBYOYDVQV-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Antagonist activity at human LPA5 receptor expressed in RH7777 cells assessed as inhibition of EC80 concentration of hexadecyl LPA-induced calcium mobilization incubated for 15 mins by FLIPR method
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 473.57, ALogP 3.95, HBA 6, HBD 0, PSA 64.01, QED 0.53
Compound (SMILES): NC(=O)C1CCCN(c2ccc(C(=O)NC(CCO)c3ccc(Cl)cc3)cc2)C1
InChIKey: JSDBWYJUXBUVJL-UHFFFAOYSA-N
Target: WD repeat-containing protein 91 (SINGLE PROTEIN), Homo sapiens
UniProt: A4D1P6
Assay: Binding affinity to C-terminal His6-tagged truncated WDR91 (unknown origin) (P392 to A747 residues) expressed in baculovirus-infected Sf9 cells assessed as dissociation constant incubated for 72 to 96 hrs by SPR analysis
Measurement: Kd = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 415.92, ALogP 2.9, HBA 4, HBD 3, PSA 95.66, QED 0.65
Compound (SMILES): COc1cc(-c2ccc(C#N)cc2)ccc1Oc1nc(Nc2ccc(C#N)cc2)ncc1C(N)=O
InChIKey: RJCNSYRZVSYYEU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV-1 reverse transcriptase using DNA/RNA as substrate incubated for 40 mins by Pico-green dye based spectrofluorometric analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 462.47, ALogP 4.53, HBA 8, HBD 2, PSA 146.94, QED 0.41
Compound (SMILES): O=C(NCc1cn2cc(CNCCF)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: FCPXDLISUMAXQF-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 394.41, ALogP 1.33, HBA 7, HBD 2, PSA 92.8, QED 0.46
Compound (SMILES): CCCN(C)c1ccc(CN2CCC(COc3cccc(Br)c3)CC2)cc1
InChIKey: ORLWTQYPVOGUSG-UHFFFAOYSA-N
Target: 1,4-dihydroxy-2-naphthoate octaprenyltransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIP3
Assay: Displacement of [3H]FPP from Mycobacterium tuberculosis mc2 6230 membrane protein MenA incubated for 30 mins by liquid scintillation spectrometry
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 431.42, ALogP 5.59, HBA 3, HBD 0, PSA 15.71, QED 0.54
Compound (SMILES): N/C(=N\c1cccnc1)N1CCN(c2cnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1
InChIKey: UDOJNIBTZGJPGO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric Inhibition of H2N-LN(pY)IDLDLV(dPEG8)LST(pY)ASINFQKASINFQK-amide-activated SHP2 (unknown origin) using DiFMUP as substrate pretreated with enzyme for 1 hr followed by substrate addition and measured after 20 mins by fluorescence based analysis
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 443.34, ALogP 3.2, HBA 6, HBD 2, PSA 109.55, QED 0.47
Compound (SMILES): C=CC(=O)NCc1cc(C(=O)NCc2c(CCC)cc(C)[nH]c2=O)c(C)c(N(CC)C2CCOCC2)c1
InChIKey: XUEGTPPZGKHKDX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of N-terminal FLAG-tagged recombinant full-length human EZH2 Y641F mutant in PRC2 complex expressed in baculovirus infected Sf9 cells using H3K27me0 biotin/SAM as substrate preincubated for 10 mins followed by substrate addition measured after 4 hrs by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 508.66, ALogP 3.68, HBA 5, HBD 3, PSA 103.53, QED 0.4
Compound (SMILES): CC(C)(C)OC(=O)[C@@H](NC(=O)c1cnc(Nc2ccccc2Cl)nc1NCCCNC(=S)NCCC(=O)O)c1ccccc1
InChIKey: SRWWJYLWOIHOEZ-DEOSSOPVSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 642.18, ALogP 4.43, HBA 9, HBD 6, PSA 166.6, QED 0.08
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CC[C@@](O)(CN2C[C@H](c3ccccc3)CC2=O)C2(CCCC2)C1
InChIKey: CUMYCCMITCZDHZ-XUQXIDOOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal 6-His tagged human USP19 (1 to 1290 residues) using Ub-Rh110MP as substrate by fluorescence based assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 480.69, ALogP 5.13, HBA 3, HBD 1, PSA 60.85, QED 0.61
Compound (SMILES): COc1ccc(CNCC(O)Cn2c3ccccc3c3ccccc32)cc1
InChIKey: NPSQJRXPHSFXRA-UHFFFAOYSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibition of phosphotidylserine liposome-stimulated Dynamin 1 (unknown origin) GTPase activity by malachite green assay
Measurement: IC50 = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 360.46, ALogP 3.95, HBA 4, HBD 2, PSA 46.42, QED 0.52
Compound (SMILES): CN1CCC(N(C[C@H]2CCNC2)C(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)CC1
InChIKey: NMJAYJXRBDEREO-XGIKPWGXSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 539.64, ALogP -0.43, HBA 12, HBD 4, PSA 159.82, QED 0.32
Compound (SMILES): CC(C)c1ccc2[nH]c(-c3nccc(NCc4cccnc4N(C)S(C)(=O)=O)n3)nc2c1
InChIKey: CDJFJOKODBBMBI-UHFFFAOYSA-N
Target: SRSF protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SB4
Assay: Inhibition of human SRPK1 using GRSRSRSRSR as substrate in presence of [gamma-33p]-ATP by radiometric hotspot kinase assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 451.56, ALogP 3.55, HBA 7, HBD 2, PSA 116.76, QED 0.44
Compound (SMILES): O=C(CN(Cc1ccccc1)Cc1ccco1)Nc1ccccc1F
InChIKey: KGLRSZOMPUNXGK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine iodide as substrate measured for 3 mins by Ellman's method
Measurement: IC50 = 8860 nM (pChEMBL 5.050000190734863)
Descriptors: MW 338.38, ALogP 4.06, HBA 3, HBD 1, PSA 45.48, QED 0.71
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@@H](c3ccc(Cc4cccc(N)c4)cc3)O[C@]12C(=O)CO
InChIKey: MPEPSOPXQDGEHP-WWBNNTNKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 569.7, ALogP 4.46, HBA 7, HBD 3, PSA 119.08, QED 0.46
Compound (SMILES): O=C(O)c1cc(-c2cccc(Cl)c2-c2ccc3nonc3c2)ccc1C(F)(F)F
InChIKey: PLMAOHGYQHEAFW-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from FABP4 (unknown origin) assessed as inhibition constant by fluorescence based analysis
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 418.76, ALogP 5.93, HBA 4, HBD 1, PSA 76.22, QED 0.45
Compound (SMILES): NC12CC3CC(C1)CC(NCC(=O)N1Cc4ccc(F)cc4C1)(C3)C2
InChIKey: PPGFXSPTZPFRDZ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of N-terminal human recombinant DPP9 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 343.45, ALogP 2.31, HBA 3, HBD 2, PSA 58.36, QED 0.89
Compound (SMILES): CNC(=O)C1Cc2nc(-c3ccc(F)c(C(F)(F)F)c3)n(-c3ccnc(N[C@H]4CCCN(C(=O)C5CC5)C4)n3)c2C1
InChIKey: DLUZWUITPRGWCU-ZVAWYAOSSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 30.6 nM (pChEMBL 7.510000228881836)
Descriptors: MW 571.58, ALogP 3.76, HBA 7, HBD 2, PSA 105.04, QED 0.44
Compound (SMILES): CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@]1(C)CCCCCC/C=C/CCC[C@](C)(C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC1=O)[C@@H](C)O
InChIKey: DFSDBFJUWANYES-NOGNSAKRSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to 6x-His-TEV-tagged human MDM2 (17 to 111 residues) assessed as dissociation constant by SPR analysis
Measurement: Kd = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 2109.47
Compound (SMILES): C[C@H](NC(=O)Cn1ncc2sccc2c1=O)c1ccc(F)cc1Cl
InChIKey: WQMXCNBDSQRWKO-VIFPVBQESA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 transfected in CHO-K1 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 365.82, ALogP 3.13, HBA 5, HBD 1, PSA 63.99, QED 0.77
Compound (SMILES): CC(C)[C@H](NC(=O)c1cc2ccccc2oc1=O)C(=O)Nc1nccs1
InChIKey: RDEHXPGHWQYYKF-AWEZNQCLSA-N
Target: Heat shock 70 kDa protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMV8
Assay: Inhibition of HspA1A (unknown origin) by FP assay
Measurement: IC50 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 371.42, ALogP 2.64, HBA 6, HBD 2, PSA 101.3, QED 0.67
Compound (SMILES): Cc1cccc2c(-c3ncc4c(n3)N3CCOC[C@@]3(C)C(=O)N4C3(CCCO)CC3)c[nH]c12
InChIKey: QRKKQWDDVIUFBU-DEOSSOPVSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 in human PC-3 cells assessed as AKT phosphorylation at S473 residue in incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 447.54, ALogP 3.18, HBA 6, HBD 2, PSA 94.58, QED 0.62
Compound (SMILES): CNC(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIKey: WMQLLTKSISGWHQ-WKILWMFISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2 receptor in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 1.21 nM (pChEMBL 8.920000076293945)
Descriptors: MW 413.39, ALogP 3.99, HBA 3, HBD 2, PSA 47.61, QED 0.77
Compound (SMILES): O=C(CCN1CCC(=O)c2ccccc21)c1ccc2c(c1)OCCO2
InChIKey: FNCRRSKZAFVRQA-UHFFFAOYSA-N
Target: G/T mismatch-specific thymine DNA glycosylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13569
Assay: Inhibition of TDG (unknown origin) mismatch repair activity using double-stranded DNA probe T1-T2 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 337.38, ALogP 3.12, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): CC(C)(O)[C@H]1C[C@H]1C(=O)Nc1cc2cc(C3CCN([C@]4(C)COC[C@@H]4O)CC3)c(Cl)cc2cn1
InChIKey: JPVBGLLXPLFQKX-UYFZRMNSSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant N-terminal GST-fused LRRK2 G2109S mutant (970 to 2527 residues) (unknown origin) using LRRKtide peptide as substrate assessed as inhibition of substrate phosphorylation preincubated with compound for 15 mins followed by substrate addition and measured after 90 mins in presence of ATP by TR-FRET assay
Measurement: IC50 < 0.08 nM (pChEMBL 10.097000122070312)
Descriptors: MW 488.03, ALogP 3.56, HBA 6, HBD 3, PSA 94.92, QED 0.6
Compound (SMILES): CC(C)c1ccc(-c2cccc(C(=O)N3CCCC(c4cccc(OC(C)(C)C(=O)O)c4)C3)c2)cc1
InChIKey: GGDNXSRYLPJLMD-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of N-terminal His6-tagged full-length recombinant beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 DE3/N-terminal FAM tagged BCL9 HD2(350 to 375 residues) (unknown origin) protein-protein interaction assessed as inhibition constant incubated for 3 hrs by competitive fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.62, ALogP 6.74, HBA 3, HBD 1, PSA 66.84, QED 0.4
Compound (SMILES): COc1cc(-c2cccc(-c3nc(-c4ccc5[nH]ncc5c4)no3)c2)cc(OC)c1OC
InChIKey: FGCVPEVOLOULEO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as reduction in 4-hydroxyquinoline formation using kynuramine as substrate incubated for 50 mins by spectrofluorimetric analysis
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 428.45, ALogP 4.97, HBA 7, HBD 1, PSA 95.29, QED 0.41
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC(C)(C)[S+]([O-])c1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: PSWBBDKMZQPEJU-GPWMLPTDSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged full length SARS-CoV-2 3CLpro using FAM-SAVLQ as substrate preincubated with enzyme for 1 hr followed by susbtrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 575.71, ALogP 0.93, HBA 8, HBD 5, PSA 194.19, QED 0.17
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cccc3cnccc23)s1
InChIKey: RVACOOKPEIHMLL-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 377.43, ALogP 3.72, HBA 7, HBD 1, PSA 89.89, QED 0.58
Compound (SMILES): CC([Se]Cc1ccccc1)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: GRFMCSXAMLDOGD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from 5-HT6 receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 1023 nM (pChEMBL 5.989999771118164)
Descriptors: MW 391.38
Compound (SMILES): Cc1ccc([C@H](NC2=NS(=O)(=O)N=C2Nc2ccc(C)c(C(=O)N(C)C)c2O)C(C)(C)C)o1
InChIKey: MAYXLCLBDVEYAL-SFHVURJKSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human CD4 cells by fluorescence based calcium mobilization assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 475.57, ALogP 3.15, HBA 7, HBD 3, PSA 136.6, QED 0.58
Compound (SMILES): Cn1cc(-c2cc(C(N)=O)nc3cc(CN4CCNC(C(F)(F)F)C4)ccc23)cn1
InChIKey: RDNPREMHRDMCOS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulation at human mGluR2 receptor stably expressed in DHFR null CHO cells co-expressing Galpha16 assessed as effect on intracellular calcium flux measured after 5 min by Fluo-4AM dye based FLIPR analysis
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 418.42, ALogP 2.07, HBA 6, HBD 2, PSA 89.07, QED 0.68
Compound (SMILES): COC(=O)NCCc1c(C(O)c2ccc(F)cc2)[nH]c2ccc(OC)cc12
InChIKey: PYMNVBBLFVIMGE-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human melatonin MT1 receptor stably expressed in HEK293 cell membrane assessed as inhibition constant incubated for 120 mins by rapid filtration based competition binding assay
Measurement: Ki = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 372.4, ALogP 3.3, HBA 4, HBD 3, PSA 83.58, QED 0.62
Compound (SMILES): CC(=O)c1ccc(N2CCC3(CCN(CCc4ccccc4)C3)C2)cc1
InChIKey: KSZGJYLOOVLHTC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-(+)-pentazocine from rat liver homogenate S1R incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 348.49, ALogP 4.03, HBA 3, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): COc1ccc(CN(CCC2CCOCC2)C(=O)c2ccco2)cc1
InChIKey: CZNVJMZDJVHYFF-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Positive allosteric modulator activity at human C-terminal his 6 tagged NAMPT using NAM and PRPP as substrate by coupled enzymatic analysis
Measurement: EC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 343.42, ALogP 3.75, HBA 4, HBD 0, PSA 51.91, QED 0.77
Compound (SMILES): CCNc1ncc2cc(-c3ccccc3Cl)c(=O)n(C[C@H]3CCCO3)c2n1
InChIKey: PDJURETZGYVHCI-CQSZACIVSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 (117 to 389 residues) (unknown origin) expressed in Sf9 cells using ATP as substrate incubated for 1 hrs by ELISA
Measurement: IC50 = 220.6 nM (pChEMBL 6.659999847412109)
Descriptors: MW 384.87, ALogP 3.72, HBA 6, HBD 1, PSA 69.04, QED 0.73
Compound (SMILES): Cc1ccc(OCc2ccc(CCC(=O)O)c(F)c2)c2c1CCC2
InChIKey: WXSLBPRABAFXAF-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human GAL4-fused RXRalpha LBD expressed in human HEK293T cells cotransfected with pFR-Luc and pRL-SV40 assessed as increase in luciferase activity incubated for 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.38, ALogP 4.22, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): CC1(N)CCN(c2cnc3nc(Sc4cccc(Cl)c4Cl)ccc3n2)CC1
InChIKey: ACCDLDCDCLNKCH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of recombinant full length 6His-tagged SHP2 (2 to 527 residues) (unknown origin) expressed in Escherichia coli using DiFMUP as substrate incubated for 15 mins by microplate reader analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 420.37, ALogP 4.8, HBA 6, HBD 1, PSA 67.93, QED 0.66
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)ncc1-c1ccc(O)cc1
InChIKey: MKYOLNKDLLVYTR-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV-1 reverse transcriptase assessed as inhibition of biotin-dUTP incorporation
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 574.69, ALogP 5.97, HBA 8, HBD 3, PSA 137.39, QED 0.21
Compound (SMILES): O=c1nc(NCC(F)F)n2ccc(C(F)(F)F)cc2c1-c1ccccc1F
InChIKey: HITSLUWVYDXVNX-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) using L-methionine as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by colorimetric assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 387.28, ALogP 4.2, HBA 4, HBD 1, PSA 46.4, QED 0.68
Compound (SMILES): CC(=O)N[C@H](CN1CCC[C@H]1C(=O)NCCc1c[nH]c2ccccc12)OP(=O)(O)O
InChIKey: QMQFOKRWYXIIBX-ROUUACIJSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 438.42, ALogP 0.86, HBA 5, HBD 5, PSA 143.99, QED 0.29
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1cc(Br)cc(Br)c1
InChIKey: PLBHSDQNBMWSKU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition by DTNB-reagent based Ellman's colorimetric assay
Measurement: IC50 = 3.84 nM (pChEMBL 8.420000076293945)
Descriptors: MW 492.13, ALogP 3.83, HBA 7, HBD 2, PSA 111.86, QED 0.45
Compound (SMILES): CC(C)(O)CC(=O)N1Cc2ccc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)cc2C1
InChIKey: IQZVWRXRHZPRBO-CALCHBBNSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) using peptide substrate TK-S and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 1.12 nM (pChEMBL 8.949999809265137)
Descriptors: MW 492.55, ALogP 3.92, HBA 7, HBD 4, PSA 116.4, QED 0.48
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2cccc(CN[C@@H]3C[C@H]3c3ccc(F)c(F)c3)c2)c1
InChIKey: HXYMBPQVSWVPDF-NZQKXSOJSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) preincubated for 10 mins in presence of H3K4Me2 measured after 30 mins by measuring fluorescence intensity by fluorescence based microplate reader
Measurement: IC50 = 32.1 nM (pChEMBL 7.489999771118164)
Descriptors: MW 436.46, ALogP 4.65, HBA 4, HBD 2, PSA 67.43, QED 0.53
Compound (SMILES): Cc1cc(N)nc(-c2cc3nc(OC[C@@H]4CCCN4C)nc4c3c(c2Cl)OC[C@@H]2CN(C(=O)C3CCC5(CNC5)O3)CCN42)c1C(F)(F)F
InChIKey: TZPQQXGGXNHXDB-NVPCEHRXSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of Biotinylated KRAS G13D mutant (unknown origin) incubated for 20 mins in presence of BODIPY-GDP by HTRF assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 703.17, ALogP 3.66, HBA 11, HBD 2, PSA 131.2, QED 0.4
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)NCc4ccc(F)cc4)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: DELFTXSEBVUJAK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 (unknown origin)
Measurement: IC50 = 4.24 nM (pChEMBL 8.369999885559082)
Descriptors: MW 580.06, ALogP 6.41, HBA 7, HBD 2, PSA 97.84, QED 0.2
Compound (SMILES): CCN1C(=O)/C(=C/c2ccc3ncsc3c2)N=C1N[C@@H](COC)CC(C)C
InChIKey: ZHTZVZJNJGCSJO-GESOSKEOSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 200.4 nM (pChEMBL 6.699999809265137)
Descriptors: MW 386.52, ALogP 3.51, HBA 6, HBD 1, PSA 66.82, QED 0.74
Compound (SMILES): COc1cc(C(=O)O)cc2sc(N3CCN(Cc4c(-c5c(Cl)cccc5Cl)noc4C(C)C)CC3C(C)C)nc12
InChIKey: DHZMCUPAHXZRTO-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR-LBD in presence of luorescein-SRC2-2 coactivator peptide by TR-FRET assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 603.57, ALogP 7.44, HBA 8, HBD 1, PSA 91.93, QED 0.22
Compound (SMILES): CP(C)(=O)c1ccccc1Nc1nc(Nc2ccc(C(=O)NC3CCNCC3)c(F)c2)ncc1Cl
InChIKey: CDRFKSBEEGGOCY-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) incubated for 50 mins in presence of substrate/ATP by HTRF assay
Measurement: IC50 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 516.95, ALogP 4.49, HBA 7, HBD 4, PSA 108.04, QED 0.34
Compound (SMILES): O=C(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1cc2cc(Oc3ccc(Cl)c(Cl)c3)ccc2[nH]1
InChIKey: GQDVINNUTMNUJW-UHFFFAOYSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human Gal-3 expressed in Escherichia coli BL21 (DE3) cells by competitive fluorescence polarization assay
Measurement: Kd = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 506.32, ALogP 5.29, HBA 6, HBD 2, PSA 131.4, QED 0.27
Compound (SMILES): CC(C)(O)Cn1cnc2cc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)ccc2c1=O
InChIKey: MSSYEZHHVYFPOJ-OKILXGFUSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) using peptide substrate TK-S and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 4.56 nM (pChEMBL 8.34000015258789)
Descriptors: MW 491.52, ALogP 3.4, HBA 9, HBD 4, PSA 130.98, QED 0.41
Compound (SMILES): CC(CN1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1)Nc1ccncn1
InChIKey: PRPVPAVWPRHEBF-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 430.36, ALogP 2.59, HBA 6, HBD 1, PSA 78.43, QED 0.76
Compound (SMILES): [2H]C([2H])(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O)C(C)(C)Sc1ccccc1
InChIKey: NFQUTFRPWQDRIQ-VKULXEKBSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged full length SARS-CoV-2 3CLpro using FAM-SAVLQ as substrate preincubated with enzyme for 1 hr followed by susbtrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 477.63, ALogP 2.91, HBA 6, HBD 3, PSA 113.6, QED 0.32
Compound (SMILES): CC(=O)COC[C@H](O)CONC(=O)c1ccc(F)c(F)c1Nc1ccc(F)cc1F
InChIKey: KJKWVJVFDWDJLK-LBPRGKRZSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 phosphorylation in human A549 cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 430.35, ALogP 2.61, HBA 6, HBD 3, PSA 96.89, QED 0.4
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(C(=O)O)cc1)c1ccc(OCc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c(OC)c1
InChIKey: SYAFXJONAPKFCV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by DTNB based Ellman's method
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 661.62, ALogP 7.19, HBA 10, HBD 2, PSA 138.21, QED 0.12
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)c(C)c1
InChIKey: IACUFTIPYUVQTF-UHFFFAOYSA-N
Target: GPR27-V2 (CHIMERIC PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at CLuc-tagged human GPR27-V2 expressed in HEK293 cells incubated for 10 mins by beta-arrestin 2 recruitment based firefly luciferase complementation assay
Measurement: EC50 = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 380.47, ALogP 4.36, HBA 3, HBD 2, PSA 75.27, QED 0.69
Compound (SMILES): O=c1[nH]c(=O)n(COCc2ccccc2)c(Sc2cc(Cl)ccc2Cl)c1C1CC1
InChIKey: RTUDITPRZZDYSP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase assessed as inhibition of biotin deoxyuridine triphosphate incorporation into protein
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 449.36, ALogP 5.05, HBA 5, HBD 1, PSA 64.09, QED 0.51
Compound (SMILES): Cn1nc(/C(O)=C(\C#N)C(=O)Nc2ccccc2)c2ccc3ccccc3c21
InChIKey: AVXFRLISNAOUOU-UZYVYHOESA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of rat liver KMO
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 368.4, ALogP 4.16, HBA 5, HBD 2, PSA 90.94, QED 0.32
Compound (SMILES): [Br-].[Br-].c1cc2c(s1)c(N1CCCC1)cc[n+]2Cc1ccc(SSc2ccc(C[n+]3ccc(N4CCCC4)c4sccc43)cc2)cc1
InChIKey: STUHTWIJSZASCV-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of human Choline kinase alpha 1 incubated for 10 mins by liquid-scintillation counter analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 652.98, ALogP 8.79, HBA 6, HBD 0, PSA 14.24, QED 0.11
Compound (SMILES): N=C(N)Nc1ccc2c(c1)OCCCc1c(cccc1C(=O)N[C@@H](CC(=O)O)C(=O)O)OC2=O
InChIKey: RDMKXQXZCWREDZ-HNNXBMFYSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition of human recombinant enteropeptidase using 5FAM-Abu-Gly-Asp-Asp-Asp-Lys-Ile-Val-Gly-Gly-Lys(CPQ2)-Lys-Lys-NH2 as substrate incubated for 6 mins by fluorescence plate reader analysis
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 470.44, ALogP 1.19, HBA 7, HBD 6, PSA 201.13, QED 0.15
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)c2ccnc(-c3ccc(N4CCOCC4)cc3)c2)cc1
InChIKey: DUVLXIGHBVSHMD-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4me2 as a substrate by amplex red/HRP based fluorescence analysis
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 432.48, ALogP 2.63, HBA 6, HBD 3, PSA 103.79, QED 0.41
Compound (SMILES): O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3cccc[n+]3[O-])CS[C@H]12
InChIKey: GRTGCWOZRVEIEP-YLJYHZDGSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of bacterial NDM-1 (unknown origin) using nitrocefin as substrate incubated for 10 mins followed by substrate addition by absorbance based assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 457.53, ALogP 1.39, HBA 6, HBD 2, PSA 113.65, QED 0.28
Compound (SMILES): NC(=O)Cn1cc(C(=O)C(F)(F)F)c2ccccc21
InChIKey: FICCCFIWOMYPNP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human BXPC-3 cells assessed as reduction in IFNgamma induced kynurenine level incubated for 48 hrs by LC-MS analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 270.21, ALogP 1.87, HBA 3, HBD 1, PSA 65.09, QED 0.87
Compound (SMILES): COc1ccn2cc(CNC(=O)c3cc(=O)n4ccccc4n3)nc2c1
InChIKey: HWSZYBQVKBBINX-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 349.35, ALogP 1.28, HBA 7, HBD 1, PSA 90, QED 0.6
Compound (SMILES): COc1cccc(NC(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)c1
InChIKey: MJRJZLPWTTYBFJ-RQXXJAGISA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 465.47, ALogP 0.68, HBA 11, HBD 4, PSA 162.57, QED 0.33
Compound (SMILES): CCN1CCC[C@@H](Nc2ccc(-c3c(C)cc(C(F)(F)F)cc3O)nn2)C1
InChIKey: UVVZGYXCKGWWCC-CQSZACIVSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP-1 cells assessed as reduction in IL-1beta production preincubated for 1 hrs followed by nigericin addition measured after 3 hrs by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 380.41, ALogP 4.07, HBA 5, HBD 2, PSA 61.28, QED 0.84
Compound (SMILES): C=CC(=O)Nc1cc(CNc2nc(Nc3ccc(N4CCOCC4)c(OC(C)C)c3)c(C(N)=O)c3nccn23)ccc1Cl
InChIKey: SECRSWGIZQMLLP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of ZAP-70 (unknown origin) using ULight-TK peptide as substrate incubated for 120 mins in presence of ATP by Lance Ultra Kinase assay
Measurement: IC50 = 263.5 nM (pChEMBL 6.579999923706055)
Descriptors: MW 605.1, ALogP 4.59, HBA 10, HBD 4, PSA 148.14, QED 0.18
Compound (SMILES): COc1cnc(Br)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2CC[C@](C)(O)CC2)s1
InChIKey: CVACBMQSEZTEFV-MRAWUWRDSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 534.44, ALogP 4.4, HBA 9, HBD 2, PSA 119.35, QED 0.45
Compound (SMILES): CN(C)CCCOc1ccc(-c2ccc3ncn(-c4ccc5c(c4)N(S(C)(=O)=O)CCC5)c3n2)cn1
InChIKey: DXXFMFZSPQUTDW-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of human ATM kinase using p53 as substrate by FRET assay
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 506.63, ALogP 3.53, HBA 8, HBD 0, PSA 93.45, QED 0.34
Compound (SMILES): Cc1nn(C)c2c1CSCc1cc(n(C)n1)CSc1cc(c3ccccc3c1)OCCCc1c(C(=O)O)n(C)c3c-2c(Cl)ccc13
InChIKey: GBGKJCRHYIPKAB-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of Cy5-labeled BIM BH3 peptide (H3N-(C/Cy5Mal)-WIAQELRRIGDEFN-OH) from MCL-1 (unknown origin) assessed as inhibition constant incubated for 60 mins by HTRF assay
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 672.28, ALogP 8.18, HBA 9, HBD 1, PSA 87.1, QED 0.19
Compound (SMILES): COc1cccc(C(=O)Nc2cc(-c3nc4ccccc4[nH]3)n[nH]2)c1
InChIKey: YHKVRTYVOAKVGZ-UHFFFAOYSA-N
Target: Forkhead box protein O1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of human FOXO1 expressed in HEK293 cells by Dual-Glo luciferase assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 333.35, ALogP 3.21, HBA 4, HBD 3, PSA 95.69, QED 0.53
Compound (SMILES): COc1cc(C(=O)O)cc2sc(N3CCN(Cc4c(-c5c(Cl)cccc5Cl)noc4C(C)C)CC3)nc12
InChIKey: RKKZWJOORSMJDE-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR-LBD in presence of luorescein-SRC2-2 coactivator peptide by TR-FRET assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 561.49, ALogP 6.41, HBA 8, HBD 1, PSA 91.93, QED 0.28
Compound (SMILES): O=C(O)[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nc(C3CCN(C(=O)c4ccccc4Oc4ccccc4)CC3)cn21
InChIKey: WMQOVLMTRYZVDY-GSPCLOLRSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant human HPSE1 using biotinylated heparan sulfate-Eu cryptate as substrate pre-incubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence based HTRF assay
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 493.52, ALogP 2.09, HBA 8, HBD 4, PSA 145.35, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)N[C@H]2CCNC2)cc1
InChIKey: CYRAZKLEOQXPDL-GVXSCFBNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg peptide as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 518.68, ALogP 1.98, HBA 6, HBD 4, PSA 120, QED 0.34
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(CNc3cc(Cl)ccc32)[C@H]1c1cccc(C)c1
InChIKey: JNQWGJBQEUVYPV-PJGOFDOSSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (1 to 118 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 562.11, ALogP 6.22, HBA 5, HBD 4, PSA 99.69, QED 0.29
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CN5CCC[C@H]5CO)o4)cc3OC)nc2N1C1CCCC1
InChIKey: PDXZYNCBHFJSRH-RBBKRZOGSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 10 mins followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 562.68, ALogP 3.74, HBA 11, HBD 2, PSA 132.98, QED 0.4
Compound (SMILES): CNC(=O)[C@@H]1CC[C@@H](n2c(-c3cccc(Cl)c3)nc3ccc(C(=O)NCc4cccc(C(N)=O)c4)cc32)C1
InChIKey: NZALMOGTXNKESV-NFBKMPQASA-N
Target: Bone morphogenetic protein receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13873
Assay: Inhibition of recombinant C-terminal 6His-tagged human BMPR2 (188 to 517 residues) expressed in Escherichia coli Rosetta assessed as apparent inhibition constant using ATP as substrate incubated for 30 mins by Morrison plot analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 530.03, ALogP 4.47, HBA 5, HBD 3, PSA 119.11, QED 0.33
Compound (SMILES): COCCOc1ccc(-c2cc(CC3CCOCC3)nc(N3CCN(C)CC3)c2)cc1
InChIKey: BJZZEGGXTMYADP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from 5-HT6 receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 148.2 nM (pChEMBL 6.829999923706055)
Descriptors: MW 425.57, ALogP 3.49, HBA 6, HBD 0, PSA 47.06, QED 0.6
Compound (SMILES): CCCSc1nc(Oc2c(OC)cc(CN[C@@H]3C[C@H]3c3ccccc3)c(C)c2OC)c2nnn(Cc3ccccc3)c2n1
InChIKey: ZLLOCPLWCCUGBR-IZZNHLLZSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of full length LSD1 (unknown origin) using H3K4me2 peptide as substrate incubated for 30 mins
Measurement: IC50 = 96.03 nM (pChEMBL 7.019999980926514)
Descriptors: MW 596.76, ALogP 6.54, HBA 10, HBD 1, PSA 96.21, QED 0.12
Compound (SMILES): CCN1CCN(CCCOc2cc3nccc(Oc4c(F)cc(NC(=O)NN5C(=O)CS[C@@H]5c5ccc(F)cc5F)cc4F)c3cc2OC)CC1
InChIKey: CTSDMCNSBRVZGJ-UUWRZZSWSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) by kinome scan assay
Measurement: IC50 = 9.95 nM (pChEMBL 8)
Descriptors: MW 728.77, ALogP 6.31, HBA 9, HBD 2, PSA 108.5, QED 0.13