lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3[nH]ccc3c1)nn2CCC1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIKey: JFYPBLGKOLEPPS-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) incubated for 2 hrs in presence of ATP by ADP-Glo reagent based luminescence plate reader analysis
Measurement: IC50 = 270.5 nM (pChEMBL 6.570000171661377)
Descriptors: MW 569.61, ALogP 5.07, HBA 7, HBD 2, PSA 122.79, QED 0.29
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)NC3(C(=O)Nc4cccc(F)c4)CCCCC3)c2c1
InChIKey: IUURPCWPGZDBJQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of TRPV1 channel activation by calcium uptake assay
Measurement: IC50 = 735.4 nM (pChEMBL 6.130000114440918)
Descriptors: MW 452.53, ALogP 4.5, HBA 3, HBD 4, PSA 95.25, QED 0.43
Compound (SMILES): CC1(C)Cc2c(c3ccccc3n2Cc2ccc(C(=O)NO)cc2)C(=O)C1CN1CCOCC1
InChIKey: TWXYQHXYOUIISY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged human recombinant HDAC6 expressed in Spodoptera frugiperda incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 461.56, ALogP 3.52, HBA 6, HBD 2, PSA 83.8, QED 0.45
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(C#CCCCCCCCN)cc3)nc3ccccc3c2[nH]1
InChIKey: SAZHLQZZFNTCTN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 0.1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 21.38 nM (pChEMBL 7.670000076293945)
Descriptors: MW 495.72, ALogP 8.19, HBA 4, HBD 3, PSA 79.62, QED 0.13
Compound (SMILES): Cc1ccc(C(=O)N2CCN(CCCC3OC(=O)c4cc(NS(C)(=O)=O)ccc43)CC2)cc1
InChIKey: ISWZIIFHJCLVRQ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from rat GluN2B assessed as inhibition constant measured after 120 mins by competitive binding assay
Measurement: Ki = 13.22 nM (pChEMBL 7.880000114440918)
Descriptors: MW 471.58, ALogP 2.82, HBA 6, HBD 1, PSA 96.02, QED 0.62
Compound (SMILES): [O-][S+](CCC1CCN(CC(O)Cc2ccccc2)CC1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: DQHTUWBPTVSQIG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatum incubated for 120 mins by scintillation counting analysis
Measurement: Ki = 2.64 nM (pChEMBL 8.579999923706055)
Descriptors: MW 497.65, ALogP 5.51, HBA 3, HBD 1, PSA 46.53, QED 0.38
Compound (SMILES): COC12CC(c3nc4c(C5CCN(C(=O)c6ccc(OC(F)(F)F)cc6)CC5)c(F)cnc4[nH]3)(C1)C2
InChIKey: UJUDTFADHFDWNN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of ERK5 in human SN12C cells assessed as luciferase activity by Bright-Glo luminescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 504.48, ALogP 4.84, HBA 5, HBD 1, PSA 80.34, QED 0.5
Compound (SMILES): COc1ccc(OC)c(-n2c(CBr)nc3c(sc(=S)n3-c3cccc(Cl)c3Cl)c2=O)c1
InChIKey: CEXGILODZYSSTO-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of N-terminal His-tagged LZ-fused MALT1 (340 to 789 residues)(unknown origin) expressed in Escherichia coli using Ac-LVSR-AMC as substrate by fluorescence based assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 559.29, ALogP 6.19, HBA 8, HBD 0, PSA 58.28, QED 0.22
Compound (SMILES): CCOC(=O)C[S+]([O-])c1ccc(C(=O)N2CCN(c3cccc(-c4ccccc4)c3)CC2)cc1[N+](=O)[O-]
InChIKey: FABJNLZFYSCTPD-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL overexpressing HEK293T using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured every 5 mins for 60 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 521.6, ALogP 3.89, HBA 7, HBD 0, PSA 116.05, QED 0.19
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3[nH]ccc3c1)nn2CCC1CCN(C(=O)c2ccccc2)CC1
InChIKey: PRZUEMDYNWMBKC-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) incubated for 2 hrs in presence of ATP by ADP-Glo reagent based luminescence plate reader analysis
Measurement: IC50 = 132.6 nM (pChEMBL 6.880000114440918)
Descriptors: MW 465.56, ALogP 4.5, HBA 6, HBD 2, PSA 105.72, QED 0.4
Compound (SMILES): CN(C)c1ccc2c3c(cccc13)S(=O)(=O)NC2c1cccc([N+](=O)[O-])c1
InChIKey: DMUMVDROXAUWIO-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine TNAP using CDP-star as substrate preincubated with enzyme for 3 to 5 mins followed by substrate addition and measured after 15 mins by luminescence based analysis
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 383.43, ALogP 3.2, HBA 5, HBD 1, PSA 92.55, QED 0.55
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@H]2C[C@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCNC(=O)c2ccc(C(=O)Nc3nc4c(s3)CN(C(=O)OC(C)(C)C)CC4)cc2)C(C)(C)C)cc1
InChIKey: JBJGRZMDSHJDJX-IUGVILHESA-N
Target: Protein Aster-A (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CP6
Assay: Displacement of tert-butyl 2-(4-((3-(4-(3-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)propoxy)butoxy)propyl)carbamoyl)benzamido)-3a,6,7,7a-tetrahydrothiazolo[5,4-c]pyridine-5(4H)-carboxylate from aster A (unknown origin) assessed as change in fluorescence intensity
Measurement: IC50 = 2753 nM (pChEMBL 5.559999942779541)
Descriptors: MW 943.21, ALogP 6.61, HBA 12, HBD 5, PSA 212.26, QED 0.08
Compound (SMILES): C[N+](C)(CF)CCCOc1ccc2nccc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)c2c1.O=S(=O)([O-])c1ccccc1
InChIKey: FJCNQPXUEKAOJB-NTISSMGPSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin) using Z-Gly-Pro-7-amino-4-methylcoumarine as fluorogenic substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 478.5, ALogP 2.5, HBA 5, HBD 1, PSA 95.32, QED 0.34
Compound (SMILES): Cc1cn([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(N)=O)C(C)C)nn1
InChIKey: BJTNDMJUEGKMQJ-NGSHPTGOSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 518.62, ALogP 1.63, HBA 7, HBD 3, PSA 143.44, QED 0.39
Compound (SMILES): CC(C)C(=O)Nc1cccc2c1C/C(=C\c1ccc(O)cc1O)C2=O
InChIKey: DMFLZCAZRIAZEB-MDWZMJQESA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase in human MNT-1 cells using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured after 180 mins by absorbance based spectramax microplate reader assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 337.38, ALogP 3.51, HBA 4, HBD 3, PSA 86.63, QED 0.75
Compound (SMILES): CC(C)C[C@@H](N)C(=O)Nc1ccc(-c2ccnc3[nH]ccc23)c(C(F)F)c1
InChIKey: OTCYCMCAMAPQQA-QGZVFWFLSA-N
Target: Citron Rho-interacting kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14578
Assay: Inhibition of human recombinant CITK kinase domain assessed as phosphorylation of substrate ULight-ARTKQTARKSTGGKAPRICQLAGC measured after 30 mins by LANCE TR-FRET assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 372.42, ALogP 4.48, HBA 3, HBD 3, PSA 83.8, QED 0.6
Compound (SMILES): CCOC(=O)[C@@H]1CCC[C@H](N2CCOC(c3ccccc3OC)c3cc(Cl)ccc3N(CC(C)(C)C)C(=O)CC2=O)C1
InChIKey: CIXCZMMESQVZNW-OVJGLUBHSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsomes using [3H] farnesyl pyrophosphate as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by liquid scintillation counter analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 599.17, ALogP 6.19, HBA 6, HBD 0, PSA 85.38, QED 0.29
Compound (SMILES): CP(C)(=O)c1ccccc1/C=C(\C#N)C(=O)NCC1(c2ccccc2)CC1
InChIKey: UUIHYIYXXKXATI-NBVRZTHBSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal His6-tagged recombinant human Bfl-1 (1 to 151 residues) expressed in Escherichia coli BL21-Gold (DE3) using HyLite Fluor 647-labeled BIM peptide as substrate incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 378.41, ALogP 3.69, HBA 3, HBD 1, PSA 69.96, QED 0.47
Compound (SMILES): O=C(O)[C@H]1C[C@H]1c1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIKey: MRYQVTREZKVRMT-CABCVRRESA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Inverse agonist activity at Gal4-fused human full length Nurr1 LBD transfected in HEK293T cells assessed as suppression of Nurr1 activation incubated for 16 hrs by firefly/renilla based Dual-Glo luciferase assay
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 305.33, ALogP 4.2, HBA 3, HBD 1, PSA 63.33, QED 0.78
Compound (SMILES): Cc1ccccc1C1CCCN1c1ccc(-c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c([N+](=O)[O-])c3)c(Oc3cnc4[nH]ccc4c3)c2)cc1
InChIKey: FOOFXFVHHJQMHA-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 786.91, ALogP 8.54, HBA 10, HBD 3, PSA 168.79, QED 0.08
Compound (SMILES): CCOc1ccc(NC(=O)C(C)C)cc1C(=O)NC(C)c1cccc(C)c1
InChIKey: QGFNKROAVUEZNT-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14721
Assay: Inhibition of human KV2.1 stably expressed in HEK293 cells by whole cell patch-clamp assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 368.48, ALogP 4.48, HBA 3, HBD 2, PSA 67.43, QED 0.76
Compound (SMILES): COc1ccccc1[C@@H]1OCCCN(C(=O)N2CCC(CC(=O)O)CC2)CC(=O)N(CC(C)(C)C)c2ccc(Cl)cc21
InChIKey: LXTOPZNQSVXGNW-PMERELPUSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsomes using [3H] farnesyl pyrophosphate as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by liquid scintillation counter analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 600.16, ALogP 5.85, HBA 5, HBD 1, PSA 99.62, QED 0.46
Compound (SMILES): Cc1cccc(CN(C(=O)C2CCCC2)c2ccc(CC(=O)NCc3ccc4ccccc4c3)cc2)c1
InChIKey: DARSAXRHZILPKH-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity against human FXR transfected in HEK293T cells co-transfected with pCDNA-hFXR and pRL-TK incubated for 24 hrs by dual-luciferase reporter assay
Measurement: IC50 = 6650 nM (pChEMBL 5.179999828338623)
Descriptors: MW 490.65, ALogP 6.73, HBA 2, HBD 1, PSA 49.41, QED 0.3
Compound (SMILES): COc1cccc(CSc2nnc(NC(=O)c3ccc(/C=C4/SC(=O)NC4=O)cc3)s2)c1
InChIKey: UXQZIMOJJHAVLY-MHWRWJLKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using DiFMUP as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 484.58, ALogP 4.42, HBA 9, HBD 2, PSA 110.28, QED 0.29
Compound (SMILES): O=C(/C=C/c1cc(O)c(O)c(O)c1)c1ccc(O)c(O)c1
InChIKey: OFUCAYUAHAWBNR-HNQUOIGGSA-N
Target: Arginase-1 (SINGLE PROTEIN), Bos taurus
UniProt: Q2KJ64
Assay: Inhibition of bovine liver arginase 1 using L-arginine as substrate incubated for 60 mins by OPA-p colorimetric assay
Measurement: IC50 = 764000 nM (pChEMBL 3.119999885559082)
Descriptors: MW 288.25, ALogP 2.11, HBA 6, HBD 5, PSA 118.22, QED 0.34
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc2c(c1)OCCO2
InChIKey: QIJSOMHUEWLUNS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A incubated for 15 mins by Amplex Red reagent and horseradish peroxidase based fluorescence microplate reader analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 324.16, ALogP 4.02, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): CCCCC#Cc1nc2c(NCc3cccc(I)c3)nc(-c3ccco3)nc2[nH]1
InChIKey: LVOSXNOZECHFKW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand CGS21680 from human adenosine A2A receptor expressed in HEK293 cell membrane incubated for 30 mins by microplate beta scintillation counting analysis
Measurement: Ki = 564 nM (pChEMBL 6.25)
Descriptors: MW 497.34, ALogP 5.37, HBA 5, HBD 2, PSA 79.63, QED 0.21
Compound (SMILES): NC1CCC2(CCCCCC2)CC1
InChIKey: UVOSLFJGGGNEFE-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus
UniProt: P06821
Assay: Inhibition of wild type influenza A virus A/Udorn/72 matrix protein 2 expressed in Xenopus laevis oocytes measured after 2 mins by two-electrode patch clamp assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 181.32, ALogP 3.23, HBA 1, HBD 1, PSA 26.02, QED 0.61
Compound (SMILES): NCc1cccc(NCc2ccc(-c3ccc(C(=O)O)c(O)c3)o2)c1
InChIKey: OFLXGPBIUVESMQ-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Binding affinity to his-tagged NDM-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells assessed as substrate hydrolysis by measuring inhibition constant using imipenem as substrate in presence of 10 uM of Zinc by Michaelis-menten equation based analysis
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 338.36, ALogP 3.42, HBA 5, HBD 4, PSA 108.72, QED 0.55
Compound (SMILES): COc1cc2ncnc(-c3c[nH]nc3-c3cccc(OCc4ccc5c(c4)CN(C)C5=O)c3)c2cc1OC
InChIKey: UBFGEBRNWJXDQR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of 6His-tagged TEV-GS fused EGFR D770_N771insNPG mutant (G696 to G1210 reisudes) (unknown origin) expressed in Sf21 cells using Poly(Glu,Tyr) peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 507.55, ALogP 4.87, HBA 7, HBD 1, PSA 102.46, QED 0.34
Compound (SMILES): Cl.NCC(=O)NCCCCCCn1nnc(-c2cccs2)n1
InChIKey: MSYWJSZIWBKPAZ-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Bos taurus
UniProt: Q9TTK6
Assay: Inhibition of bovine plasma VAP-1 using 6-(5-Pheny1-2H-tetrazol-2-yl)hexan-1-amine as substrate preincubated with enzyme for 15 mins followed by substrate addition measured after 30 mins by UV-HPLC analysis
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 308.41, ALogP 1.04, HBA 7, HBD 2, PSA 98.72, QED 0.67
Compound (SMILES): O=c1ccc2c(N3CCCC(CP(=O)(O)O)CC3)ncnc2[nH]1
InChIKey: GDQBOIUNEFOXMU-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human recombinant ENPP1 expressed in HEK293T cells using cGAMP as substrate at pH 7.5 measured after 3.5 hrs in presence of ATP by luminescence based AMP-glo assay
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 338.3, ALogP 1.1, HBA 5, HBD 3, PSA 119.41, QED 0.72
Compound (SMILES): CC(=O)N[C@@H]1C[C@@H](C(=O)N[C@@H](CCCCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)O)N(C(=O)c2cnoc2C2CC2)C1
InChIKey: IDCABBWNDWGKAH-MWOZDUBJSA-N
Target: N-acetylated-alpha-linked acidic dipeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q0
Assay: Binding affinity to human recombinant GCPIII assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd > 2600 nM (pChEMBL 5.585000038146973)
Descriptors: MW 824.87, ALogP 3.98, HBA 12, HBD 7, PSA 241.89, QED 0.06
Compound (SMILES): COc1cc([Se]C(F)(F)F)c(OC)cc1CCN.Cl
InChIKey: AJCCTWILWJROTB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]LSD from human 5-HT2A receptor expressed in HEK293 cell membrane incubated for 90 mins by microbeta liquid scintillation counting method
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 328.19
Compound (SMILES): Cc1cccc(C)c1N1CCC(n2c(=O)n(Cc3ccccc3OC(F)(F)F)c3ccccc32)CC1
InChIKey: SKKJBMLINUDSKG-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at recombinant human ProLink-tagged C5aR1 expressed in CHO-K1 cells assessed as reduction in hC5a stimulated beta-arrestin-2 recruitment by DISCO assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 495.55, ALogP 6.21, HBA 5, HBD 0, PSA 39.4, QED 0.33
Compound (SMILES): O=C(NCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)Oc1ccc(-c2cc3cccnc3[nH]2)cc1
InChIKey: GMGARMBFVHCLEI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE incubated for 10 mins
Measurement: IC50 = 64.71 nM (pChEMBL 7.190000057220459)
Descriptors: MW 568.12, ALogP 8.07, HBA 5, HBD 3, PSA 91.93, QED 0.15
Compound (SMILES): OC(C1=NC(c2ccc(Br)cc2)NN1)c1ccc(Br)cc1
InChIKey: NJWYJXHYFFMSGO-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of CFTR F508del mutant (unknown origin)
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 411.1, ALogP 3.45, HBA 4, HBD 3, PSA 56.65, QED 0.73
Compound (SMILES): CCOc1cncc(C(O)(c2ccc(OC(F)(F)F)cc2)C2(C)CN(C)C2)c1
InChIKey: NMGUKECSWQHZSZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at human CCR6 expressed in HEK293 cells assessed as inhibition of CCL20-stimulated intracellular calcium mobilization by Fluo-8-AM based FLIPR analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 396.41, ALogP 3.57, HBA 5, HBD 1, PSA 54.82, QED 0.81
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: XFZPSYUZYVINBQ-DITTUNGRSA-N
Target: Methylcytosine dioxygenase TET1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NFU7
Assay: Inhibition of N-terminal 3xFlag-tagged recombinant human TET1 catalytic domain (E1418 to V2136 residues) expressed in baculovirus infected Sf9 cells using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 1907.14
Compound (SMILES): CCCCCN1c2ccccc2Sc2ccc(C(=O)c3c(-c4ccc([N+](=O)[O-])cc4)nc4ccccn34)cc21
InChIKey: QFIJELMCTMNMTQ-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L34
Assay: Inhibition of human MARK4 expressed in Escherichia coli preincubated for 1 hr followed by ATP addition and measured after 30 mins by colorimetric assay
Measurement: IC50 = 3990 nM (pChEMBL 5.400000095367432)
Descriptors: MW 534.64, ALogP 7.93, HBA 7, HBD 0, PSA 80.75, QED 0.09
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(C(=O)NC4CCN(C(=O)c5ccc(Cl)o5)C4)cc3)nc12
InChIKey: JRYVUCRARWGKRR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 expressed in Escherichia coli BL21(DE3)
Measurement: IC50 = 8.65 nM (pChEMBL 8.0600004196167)
Descriptors: MW 477.91, ALogP 3.22, HBA 5, HBD 3, PSA 134.32, QED 0.41
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3ccc4ncc(-c5cc6ccccc6o5)n4c3)cc2)CC1
InChIKey: MECRYAMPAYEHHW-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant MNK1 (unknown origin) using TATKSGSTTKNR as substrate preincubated for 15 mins followed by ATP addition and measured after 1 hr by ADP-glo kinase assay
Measurement: IC50 = 2.81 nM (pChEMBL 8.550000190734863)
Descriptors: MW 436.52, ALogP 4.8, HBA 5, HBD 0, PSA 53.99, QED 0.41
Compound (SMILES): CN(C)c1ccc(/C=C2\CC(=O)N(CCCCCCC(=O)NO)C2=O)cc1
InChIKey: RQPLGBGTFISBSA-DTQAZKPQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 incubated for 10 mins followed by fluorogenic substrate addition by fluorescence based analysis
Measurement: IC50 = 26.7 nM (pChEMBL 7.570000171661377)
Descriptors: MW 373.45, ALogP 2.35, HBA 5, HBD 2, PSA 89.95, QED 0.23
Compound (SMILES): COCCCNCC(=O)N1CCc2sccc2C1COc1ccc(Cl)c(C)c1
InChIKey: OZXFXDZMGXRZBD-UHFFFAOYSA-N
Target: Protein-cysteine N-palmitoyltransferase HHAT (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VTY9
Assay: Inhibition of His-tagged HHAT (unknown origin) transfected in HEK293FT cells
Measurement: IC50 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 422.98, ALogP 3.84, HBA 5, HBD 1, PSA 50.8, QED 0.62
Compound (SMILES): CN(C)CCOc1ncnc2c1ccn2C1CCN(CC2CN(c3ccc(C#N)cc3)C2)CC1
InChIKey: MESFLYYEMZGBAG-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.6, ALogP 3.02, HBA 8, HBD 0, PSA 73.45, QED 0.51
Compound (SMILES): O=C(Nc1nnc(-c2ccccc2)s1)c1ccc(C(F)(F)F)cc1NS(=O)(=O)c1cccnc1
InChIKey: YDUCJUJWLDXSRD-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: Inhibition of USP2 (267 to 599 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using ubiquitin-rhodamine-110 as substrate preincubated with compound for 30 mins followed by substrate addition measured after 30 mins by fluorometric assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 505.5, ALogP 4.67, HBA 7, HBD 2, PSA 113.94, QED 0.39
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC=O)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: SNSHCGZAVVVLJT-YPCRSGLJSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in HL-60 cells assessed as inhibition of WKYMVM-induced calcium mobilization
Measurement: EC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 1824.25
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccc(F)cc2)cc1)C(N)=O)C(C)(C)C
InChIKey: IWAXRBQZUDHSAH-JLLPCOHGSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 526.61, ALogP 1.52, HBA 5, HBD 4, PSA 141.83, QED 0.41
Compound (SMILES): COc1ccc2c(c1)c(C(C)CNC(C)=O)c1n2CCc2ccccc2-1
InChIKey: YKTSTVAMRIWLLT-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity to human MT1 receptor assessed as inhibition constant
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 348.45, ALogP 4.11, HBA 3, HBD 1, PSA 43.26, QED 0.77
Compound (SMILES): CCOC(=O)C[S+]([O-])c1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2(C)C)cc1F
InChIKey: PXRSTSVAKQOQMY-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL overexpressing HEK293T using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured every 5 mins for 60 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 480.99, ALogP 3.89, HBA 5, HBD 0, PSA 72.91, QED 0.46
Compound (SMILES): O=C(c1ccc2c(c1)Nc1ccccc1[S+]2[O-])c1c(-c2ccc(Cl)cc2)nc2ccccn12
InChIKey: AFQXKEKBBOGNJW-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L34
Assay: Inhibition of human MARK4 expressed in Escherichia coli preincubated for 1 hr followed by ATP addition and measured after 30 mins by colorimetric assay
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 469.95, ALogP 6.11, HBA 5, HBD 1, PSA 69.46, QED 0.26
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CCCCCO)c2n1
InChIKey: AERYQRKQXPKHAH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 463.97, ALogP 4.69, HBA 7, HBD 2, PSA 92.93, QED 0.37
Compound (SMILES): O=c1nc(NCc2ccc3c(c2)OCO3)[nH]c2c1CN(Cc1ccccc1)CC2
InChIKey: MODZSSCEIDEIJB-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human Casein lysing protease P (HsClpP) assessed as increase in peptidase activity using fluorescent peptide AC-WLA-AMC as substrate measured after 2 hrs by SDS-PAGE/Kamus brilliant blue assay
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 390.44, ALogP 2.67, HBA 6, HBD 2, PSA 79.48, QED 0.7
Compound (SMILES): O=C(CN1CCN(c2ccccc2)CC1)c1cnc2ncccn12
InChIKey: QQEKJQTURHCAPB-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of recombinant PKM2 (unknown origin)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 321.38, ALogP 1.73, HBA 6, HBD 0, PSA 53.74, QED 0.69
Compound (SMILES): COc1cc(SCC#N)c(OC)cc1CCN.Cl
InChIKey: RKUYTGHKUYHKDO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]LSD from human 5-HT2A receptor expressed in HEK293 cell membrane incubated for 90 mins by microbeta liquid scintillation counting method
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 252.34, ALogP 1.82, HBA 5, HBD 1, PSA 68.27, QED 0.78
Compound (SMILES): CNC[C@@H](O)CN(C)Cc1ccccc1OC1CCC(COC)(COC)CC1
InChIKey: ILHAASUEJBNZOF-LJQANCHMSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) by AlphaLISA assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 394.56, ALogP 2.3, HBA 6, HBD 2, PSA 63.19, QED 0.57
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)c2cc3ccccc3nc2N2CCCCC2)c1
InChIKey: XWLZANNIFUJSCQ-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of recombinant human Nav1.8 expressed in HEK293 cells by whole cell patch clamp method
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 410.5, ALogP 3.12, HBA 5, HBD 2, PSA 105.39, QED 0.69
Compound (SMILES): COc1cc(Cl)ncc1NC(=O)C1(c2ccccc2C(C)C)CN(S(N)(=O)=O)C1
InChIKey: UHFBJBPMIVQTBG-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPAR1 in Tango EDG2-bla U2OS human cells assessed as LPA-induced beta-arrestin-2 recruitment pretreated with compound for 30 mins followed by LPA-induction and measured after 16 hrs by FRET assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 438.94, ALogP 2.26, HBA 5, HBD 2, PSA 114.62, QED 0.67
Compound (SMILES): Cc1cc(C)cc(CNC(=O)c2nc3ccc(O)cc3s2)c1
InChIKey: RRYUHPCMIXYNIQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected insect cells using kynuramine as substrate by fluorescence based method
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 312.39, ALogP 3.55, HBA 4, HBD 2, PSA 62.22, QED 0.78
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4ccc(N5CCN(C(=O)N(C)C)CC5)cc4)cc23)cc1OC
InChIKey: ZZAAVLLSUCIRPL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) preincubated for 10 mins followed by ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 16.79 nM (pChEMBL 7.78000020980835)
Descriptors: MW 485.59, ALogP 4.72, HBA 5, HBD 1, PSA 73.93, QED 0.44
Compound (SMILES): CSCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)OCc1ccccc1
InChIKey: CBMKJQIFXWIZDC-SDHOMARFSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease by FRET assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 545.68, ALogP 3.63, HBA 6, HBD 3, PSA 113.6, QED 0.29
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCCOc2cc(C(F)(F)F)ccc2CN3)CCNCC1
InChIKey: DIMFJGFXBMNIES-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 531.63, ALogP 5.61, HBA 8, HBD 3, PSA 88.4, QED 0.38
Compound (SMILES): O=C(COc1ccc(F)cc1F)c1ccc(O)cc1
InChIKey: CWWXAXUQFKKKGC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Antagonist activity against LSP4-202-induced rat mGlu7 activation transfected in HEK293 cells co-transfected with chimeric Gqi9 assessed as decrease in LSP4-202 potency by measuring LSP4-202 pEC50 incubated for 24 hrs by IP-one HTRF assay
Measurement: EC50 = 36307.81 nM (pChEMBL 4.440000057220459)
Descriptors: MW 264.23, ALogP 2.93, HBA 3, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): CC(C)n1c(=O)n(C)c2cnc3ccc(-c4ccc(O[C@H]5CCN(C)C5)nc4)cc3c21
InChIKey: CNUBCNJJLRASQF-SFHVURJKSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human HT-29 cells incubated for 2 hrs by Alexa Fluor 488/Hoeschst staining based plate reader assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 417.51, ALogP 3.61, HBA 7, HBD 0, PSA 65.18, QED 0.51
Compound (SMILES): COc1cc(SC(F)(F)F)c(OC)cc1CC(C)N.Cl
InChIKey: HCCOZNHQVYNTAI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]LSD from human 5-HT2A receptor expressed in HEK293 cell membrane incubated for 90 mins by microbeta liquid scintillation counting method
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 295.33, ALogP 3.21, HBA 4, HBD 1, PSA 44.48, QED 0.85
Compound (SMILES): Cc1nc2c([C@H](C)C(F)(F)F)c(Nc3ccc([C@H](N(C)C(=O)C4CCS(=O)(=O)CC4)C(F)(F)F)cc3)cnc2s1
InChIKey: JPRMUQOELARAJA-ZSEKCTLFSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of human MALT-1 protease activity using TAMRA-PEG2-Leu-Val-Ser-Arg-Gly-Ala-Ala-Ser-PEG2-K(QSY7) preincubated for 40 mins followed by substrate addition and measured after 60 mins by Quench-FRET assay
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 608.63, ALogP 6.3, HBA 7, HBD 1, PSA 92.26, QED 0.33
Compound (SMILES): C[C@H]1[C@H](C)N(c2cccc(Cl)c2)CCN1C(=O)c1ccc(SCC(=O)C(F)(F)F)c(Cl)c1
InChIKey: TZPWLYNKWACMFS-KBPBESRZSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL overexpressing HEK293T using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured every 5 mins for 60 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 505.39, ALogP 5.96, HBA 4, HBD 0, PSA 40.62, QED 0.47
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)Oc1ccc(-c2ccccc2)cc1
InChIKey: NKAHYQDHCPIVOJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of TRPV1 channel activation by calcium uptake assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.43, ALogP 5.17, HBA 2, HBD 2, PSA 54.12, QED 0.52
Compound (SMILES): Cc1cnc(N2CCN(C(=O)C(C)n3cc4cccc(C(N)=O)c4n3)CC2)nc1
InChIKey: CWTWNKVOXBLQAU-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of PARP7 (unknown origin) measured after 1 hr incubation by microplate reader assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 393.45, ALogP 1.14, HBA 7, HBD 1, PSA 110.24, QED 0.71
Compound (SMILES): COCCCc1cc(Cl)cc(-c2cc(-c3ccccc3C#N)cn(-c3cccnc3)c2=O)c1
InChIKey: RPNFXFXDJUNTEW-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 recombinant main protease
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 455.95, ALogP 5.67, HBA 5, HBD 0, PSA 67.91, QED 0.34
Compound (SMILES): COc1ccc(CN(Cc2ccc(F)cc2)C(=O)c2ccccc2Cl)cc1OS(=O)(=O)c1ccc(NC(C)=O)cc1
InChIKey: HVVFFCQGTBYAFA-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at CDCA-activated FXR-LBD (unknown origin) assessed as antagonistic rate by TR-FRET FXR coactivator assay relative to control
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 597.06, ALogP 6.06, HBA 6, HBD 1, PSA 102.01, QED 0.22
Compound (SMILES): O=C1c2ccccc2C(=O)N1Cc1cn(Cc2ccccc2Br)nn1
InChIKey: AVKJHYZBPVYGOH-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of C-terminal His-tagged truncated form of human tyrosinase using L-DOPA as substrate by spectrophotometric assay
Measurement: IC50 = 26550 nM (pChEMBL 4.579999923706055)
Descriptors: MW 397.23, ALogP 2.89, HBA 5, HBD 0, PSA 68.09, QED 0.64
Compound (SMILES): CO[C@H](C)c1c(Nc2ccc([C@H](N(C)C(=O)C3CCS(=O)(=O)CC3)C(F)(F)F)cc2)cnc2sc(C)nc12
InChIKey: MLEQTDCLDZZLLW-PEBXRYMYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of human MALT-1 protease activity using TAMRA-PEG2-Leu-Val-Ser-Arg-Gly-Ala-Ala-Ser-PEG2-K(QSY7) preincubated for 40 mins followed by substrate addition and measured after 60 mins by Quench-FRET assay
Measurement: EC50 = 99 nM (pChEMBL 7)
Descriptors: MW 570.66, ALogP 5.34, HBA 8, HBD 1, PSA 101.49, QED 0.41
Compound (SMILES): O=C(NCCc1ccc(F)cc1)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
InChIKey: HLTXZYTYRLKJSC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 3.24 nM (pChEMBL 8.489999771118164)
Descriptors: MW 419.43, ALogP 3.76, HBA 3, HBD 2, PSA 74.85, QED 0.5
Compound (SMILES): [O-][S+](CCN1CCCN(c2ncccn2)CC1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: FWQZYNCYTCWZML-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatum incubated for 120 mins by scintillation counting analysis
Measurement: Ki = 24800 nM (pChEMBL 4.610000133514404)
Descriptors: MW 456.56, ALogP 3.81, HBA 5, HBD 0, PSA 55.32, QED 0.51
Compound (SMILES): Cc1ccccc1-c1cccc(COc2ccc3c(n2)CCN(CCO)C3)c1C
InChIKey: JAAIBAMKWPGAGV-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction by HTRF analysis
Measurement: IC50 = 406.25 nM (pChEMBL 6.389999866485596)
Descriptors: MW 388.51, ALogP 4.29, HBA 4, HBD 1, PSA 45.59, QED 0.68
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2c1ccn2S(=O)(=O)C1CC1
InChIKey: GGGNYZCOIQPDJZ-CQSZACIVSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXE1
Assay: Inhibition of ATR/ATRIP (unknown origin) using 5-FAM-AK-17 as substrate preincubated with compound for 10 mins followed by ATP addition and measured after 240 mins by mobility shift assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 437.53, ALogP 3.15, HBA 7, HBD 1, PSA 93.11, QED 0.53
Compound (SMILES): NCC#Cc1c[nH]c2ncc(-c3ccc4c(c3)OCC3COCCN43)cc12
InChIKey: FBJKELWLEUWVPW-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of GST-tagged recombinant human AAK1 (1 to 510 residues) expressed in insect cells using Aha-KEEQSQITSQVTGQIGWR-NH2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 118.68 nM (pChEMBL 6.929999828338623)
Descriptors: MW 360.42, ALogP 2.14, HBA 5, HBD 2, PSA 76.4, QED 0.65
Compound (SMILES): CCc1oc2cccc(Cl)c2c1C(=O)c1cc(I)c(O)c(I)c1
InChIKey: ILLKLBYQVUHQGS-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Binding affinity to TTR in human plasma assessed as target occupancy incubated for 6 hrs in presence of E)-S-phenyl 3-(4-hydroxy-3,5-dimethyistyryl)benzothioate by fluorescence based competitive binding assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 552.53, ALogP 5.79, HBA 3, HBD 1, PSA 50.44, QED 0.33
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)CN2CCOC(c3ccccc3OC)c3cc(Cl)ccc3N(CC(C)(C)C)C(=O)CC2=O)C1
InChIKey: DLAUNNLIHIBGLC-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsomes using [3H] farnesyl pyrophosphate as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by liquid scintillation counter analysis
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 642.19, ALogP 4.87, HBA 7, HBD 0, PSA 105.69, QED 0.31
Compound (SMILES): COc1ccc(-c2noc(Cn3cc(Cn4c5ccccc5c(=O)c5ccccc54)nn3)n2)cc1
InChIKey: DGUPPEMKMYNARL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE using acetylthiocholine as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 11550 nM (pChEMBL 4.940000057220459)
Descriptors: MW 464.49, ALogP 3.9, HBA 9, HBD 0, PSA 100.86, QED 0.34
Compound (SMILES): O=C(NCCS(=O)(=O)O)c1cc(-c2cnc3[nH]c(-c4ccc(F)cc4)cc3c2)cs1
InChIKey: NWCBLXSPULVVEE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Binding affinity to GST tagged ULK1 kinase domain (1 to 283 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells incubated for 1 hr by fluorescence based lanthascreen assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 445.5, ALogP 3.72, HBA 5, HBD 3, PSA 112.15, QED 0.39
Compound (SMILES): CC(C)n1c(=O)n(C)c2cnc3cc(F)c(-c4ccc(OCCCN(C)C)nc4)cc3c21
InChIKey: WJGVVHLQSBDKMS-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human HT-29 cells incubated for 2 hrs by Alexa Fluor 488/Hoeschst staining based plate reader assay
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 437.52, ALogP 4, HBA 7, HBD 0, PSA 65.18, QED 0.41
Compound (SMILES): Cc1cncc(NC(=O)C(=O)N2CCCC[C@@H]2c2cccn2C)c1
InChIKey: LOEKIZPFXJEWMS-MRXNPFEDSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Displacement of C-terminal 5'-TAMRA labeled histone H4 Me0 peptide (1 to 21) from PRMT5/MEP50 (unknown origin) incubated for 30 mins in presence of MTA by fluorescence anisotropy
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 326.4, ALogP 2.42, HBA 4, HBD 1, PSA 67.23, QED 0.86
Compound (SMILES): COc1ccc(N2CCN(CCCC3OC(=O)c4ccccc43)CC2)cc1.Cl
InChIKey: IWOLHUSIIPGTIV-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from rat GluN2B assessed as inhibition constant measured after 120 mins by competitive binding assay
Measurement: Ki = 24.27 nM (pChEMBL 7.619999885559082)
Descriptors: MW 366.46, ALogP 3.51, HBA 5, HBD 0, PSA 42.01, QED 0.73
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)O
InChIKey: HLCVGNISNXRLRJ-CKWJFIGTSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential measured after 5 mins by two electrode voltage-clamp electrophysiology method
Measurement: IC50 = 1892 nM (pChEMBL 5.71999979019165)
Descriptors: MW 1772.11
Compound (SMILES): CCC(F)(F)C(=O)C[S@+]([O-])c1ccc(C(=O)N2CCN(c3cccc(Cl)c3)[C@@H](C)[C@@H]2C)cc1Cl
InChIKey: WYHRZGBTLDYJGW-WGMHFUCESA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL overexpressing HEK293T using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured every 5 mins for 60 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 = 2.399 nM (pChEMBL 8.619999885559082)
Descriptors: MW 531.45, ALogP 5.45, HBA 4, HBD 0, PSA 63.68, QED 0.45
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)NC1(C(=O)Nc2ccc(F)cc2)CCCCC1
InChIKey: DRGHOKWIQHZAGN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of TRPV1 channel activation by calcium uptake assay
Measurement: IC50 = 130.9 nM (pChEMBL 6.880000114440918)
Descriptors: MW 422.5, ALogP 4.49, HBA 2, HBD 4, PSA 86.02, QED 0.47
Compound (SMILES): COc1cnc2c(-c3nc4c(Cl)cc5c(c4s3)OC[C@H](COC(=O)Nc3cnc(C)nc3)O5)cc(C)cc2n1
InChIKey: OLNHAHLRJOZMDQ-OAHLLOKOSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at full length human PAR4 expressed in HEK293 cells measured after 30 mins by FLIPR calcium mobilization assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 565.01, ALogP 5.36, HBA 11, HBD 1, PSA 130.47, QED 0.3
Compound (SMILES): CC(=O)N1CCC(Oc2cccc3c2/C(=C/c2ccc4[nH]cnc4c2)C(=O)N3)CC1
InChIKey: RWBBTILXHXLAKS-BOPFTXTBSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of sQC (unknown origin) expressed in Escherichia coli Transetta (DE3) assessed as N-terminal pyroglutamate formation using fluorescent substrate H-Gln-AMC incubated for 12 hrs by microplate reader
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 402.45, ALogP 3.45, HBA 4, HBD 2, PSA 87.32, QED 0.66
Compound (SMILES): Cc1ncsc1C(=O)NCCC1CCN(Cc2ccccc2)CC1
InChIKey: GLHKYZVQIDAFAL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured for 10 mins by Ellman's method
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 343.5, ALogP 3.48, HBA 4, HBD 1, PSA 45.23, QED 0.87
Compound (SMILES): C[C@@H](Nc1c[nH]c(=O)c(C(=O)Nc2cccc(CN3CCCCC3)c2)c1)c1c(Cl)ccc(F)c1Cl
InChIKey: QPIZHLHULAZVJG-MRXNPFEDSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) by ELISA
Measurement: IC50 = 1407 nM (pChEMBL 5.849999904632568)
Descriptors: MW 517.43, ALogP 6.23, HBA 4, HBD 3, PSA 77.23, QED 0.32
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)B(O)O)c1cn(C2CCCCC2)nn1
InChIKey: AJYHWJQROXMRFQ-INIZCTEOSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human LMP7 beta -5i subunit using Ac-ANW-AMC as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 342.21
Compound (SMILES): Nc1n[nH]c(=O)c2c1c(-c1ccc3c(c1)CCN3C(=O)Cc1cccc(OC(F)(F)F)c1)cn2CC1CC1
InChIKey: STGBFMSNTGTZTB-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) in presence of ATP by kinaseProfiler assay
Measurement: IC50 = 108.9 nM (pChEMBL 6.960000038146973)
Descriptors: MW 523.52, ALogP 4.41, HBA 6, HBD 2, PSA 106.24, QED 0.39
Compound (SMILES): Cc1cc(-c2nccn2CC(C)C)cn(C)c1=O
InChIKey: QHBVPBDLDLDMAJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 30 mins under dark condition by TR-FRET assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 245.33, ALogP 2.21, HBA 4, HBD 0, PSA 39.82, QED 0.83
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCCNC(=O)CN(C)Cc1c(OC)cc(OCc2cccc(-c3ccccc3)c2C)cc1OC
InChIKey: KMROOFNFVYWIQS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (cytoplasmic domain from 669 to 1210) (unknown origin) using Tk-peptide substrate pretreated for 10 mins followed by substrate addition incubated for 20 mins by homogeneous time-resolved fluorescence (HTRF) assay
Measurement: IC50 = 238.8 nM (pChEMBL 6.619999885559082)
Descriptors: MW 822.38, ALogP 9.54, HBA 10, HBD 2, PSA 116.3, QED 0.07
Compound (SMILES): OC(Cc1ccccc1)CN1CCCN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: ZFDIIQYRTZYPBT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatum incubated for 120 mins by scintillation counting analysis
Measurement: Ki = 7.23 nM (pChEMBL 8.140000343322754)
Descriptors: MW 496.67, ALogP 5.4, HBA 4, HBD 1, PSA 26.71, QED 0.41