lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cn(-c2ccccc2F)c2ccc(C(=O)NS(C)(=O)=O)cc12
InChIKey: OBHFQERJBPUJPO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 346.38, ALogP 2.77, HBA 4, HBD 1, PSA 68.17, QED 0.79
Compound (SMILES): C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](c4cc(CO)on4)CC[C@@H]32)C1
InChIKey: WQANJTALVHXWJH-SFXVUFDXSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2/beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Positive allosteric modulation of human GABAA alpha2beta1gamma2 receptor expressed in Xenopus laevis oocytes by two-microelectrode voltage-clamp assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 387.56, ALogP 5.04, HBA 4, HBD 2, PSA 66.49, QED 0.75
Compound (SMILES): Cc1cn(-c2ccccc2F)c2ccc(C(=O)NS(C)(=O)=O)cc12
InChIKey: OBHFQERJBPUJPO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q62205
Assay: Inhibition of mouse Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 346.38, ALogP 2.77, HBA 4, HBD 1, PSA 68.17, QED 0.79
Compound (SMILES): Cc1cn(-c2ccccc2F)c2ccc(C(=O)NS(C)(=O)=O)cc12
InChIKey: OBHFQERJBPUJPO-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 346.38, ALogP 2.77, HBA 4, HBD 1, PSA 68.17, QED 0.79
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4cccc([N+](=O)[O-])c4)n3)cc2C(F)(F)F)CC1
InChIKey: QZAFKCISRNOJGA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human Cdk2/Cyclin A using Myelin basic protein as substrate by ATP competitive assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 458.44, ALogP 4.57, HBA 7, HBD 1, PSA 87.43, QED 0.44
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CC2(CCCCC2)C[C@H]1C(=O)N[C@@H](CCC(C)(F)F)C(=O)C(=O)NC1CCCCC1)C(C)(C)C
InChIKey: ZBWCAPBPHSAJFD-WPFOTENUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of wild type recombinant SARS-CoV-2 3CLpro (1 to 306 residues) expressed in Escherichia coli (DE3) competent cells using CP488-ESATLQSGLRKAK-(CPQ2)-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured after 4 hrs by FRET assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 612.76, ALogP 4.25, HBA 6, HBD 3, PSA 133.91, QED 0.32
Compound (SMILES): O=C1NC(=O)C(=C/C=C/c2ccc(OCc3ccccc3)cc2)C(=O)N1
InChIKey: QEHJHLXNTGNJHH-QPJJXVBHSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A N24 deletion mutant using Abz-LPATG-Dnp as substrate preincubated for 20 mins followed by substrate addition by FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 348.36, ALogP 2.57, HBA 4, HBD 2, PSA 84.5, QED 0.64
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\C2CCNCC2)no1
InChIKey: GQSCFPOEYFAELI-YBEGLDIGSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R (unknown origin) incubated for 30 mins in presence of ATP by mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 409.49, ALogP 3.95, HBA 5, HBD 4, PSA 108.29, QED 0.57
Compound (SMILES): CC(C)(C)OC(=O)N1CCC2N=C(NC(=O)c3ccc(C(=O)NCCCOCCCCOCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)SC2C1
InChIKey: NDNKGWXVUQLCMA-UHFFFAOYSA-N
Target: Protein Aster-A (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CP6
Assay: Binding affinity to aster A (unknown origin) assessed as change in fluorescence intensity
Measurement: Kd = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 847.99, ALogP 3.73, HBA 13, HBD 4, PSA 214.14, QED 0.13
Compound (SMILES): COc1cccc(F)c1N1CCC(N2Cc3ccccc3N(Cc3ccccc3C(F)(F)F)C2=O)CC1
InChIKey: ZXGMCLXGAIDBJH-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: In Vitro Assay: Adherent cells (CHO-K1 C5AR1 beta-arrestin cell line, DiscoverX, CA USA) are washed with PBS, detached by incubation with Dissociation Buffer (Gibco Cat #13151-014, 2 ml per 165 cm2 dish) for 3 minutes, then washed with 10 ml PBS (without Mg++ and Ca++) and counted. 7′500 cells/384-well are seeded out in 384-well plates (Cell culture plate MTP384 white Polystyrene, Corning, Cat #3570) in 20 μI/well Cell plating medium (F12 HAMs/10% FCS/1% P/S) and incubated at 37° C./5% CO2/24 h. 5 μl Antagonist at 6-fold end concentration or DMSO control is added to assay medium and subsequently 5 μl 1-10 nM C5a agonist at 6 fold end concentration. Cells are centrifuged for 1 min at 1000 rpm and incubated for 1.5 hour in at 37° C. Plates are equilibrated at room temperature for several minutes before adding 12 μI/well Detection Reagent (PathHunter Detection Kit, DiscoverX, Cat #93-0001). Plates are centrifuged for 1 min at 1000 rpm and incubated for 45 minutes at RT before being measured on a Fluostar Optima, BMG Labtech. IC50 values are calculated from a serial dilution range of antagonist using inhouse software and given in nmol/l.
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 513.54, ALogP 6.46, HBA 3, HBD 0, PSA 36.02, QED 0.37
Compound (SMILES): CS(=O)(=O)C[C@H](N[C@@H](c1ccc([N+](=O)[O-])cc1)C(F)(F)F)C(=O)N[C@H](C#N)COCc1ccccc1
InChIKey: DWZIHGHEWITDKK-HOJAQTOUSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant Cathepsin S (unknown origin) expressed in Escherichia coli using Z-Val-Val-Arg-AMC as substrate by fluorescence based assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 528.51, ALogP 2.43, HBA 8, HBD 2, PSA 151.43, QED 0.31
Compound (SMILES): O=C1c2cccc3c(Br)ccc(c23)C(=O)N1Cc1cnccn1
InChIKey: ANJSWECTMUHYQX-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ER as substrate in presence of NADPH by fluorescence based assay
Measurement: IC50 = 155.6 nM (pChEMBL 6.809999942779541)
Descriptors: MW 368.19, ALogP 3.19, HBA 4, HBD 0, PSA 63.16, QED 0.65
Compound (SMILES): O=C1C=C2Cc3cc(O)c(O)cc3C(c3ccccc3O)=C2C=C1O
InChIKey: SPVYDYUTXRCKSL-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Activation of recombinant NAMPT (unknown origin) expressed in Escherichia coli by fluorescence based spectrometer analysis
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 334.33, ALogP 3.11, HBA 5, HBD 4, PSA 97.99, QED 0.6
Compound (SMILES): N[C@@]1(C(=O)O)CNC[C@@H](CCB(O)O)C1
InChIKey: ATWUOKVROKJOAY-POYBYMJQSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant ARG1 expressed in Escherichia coli using L-arginine hydrochloride as substrate assessed as inhibition of urea production incubated for 20 mins by colorimetric analysis
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 216.05
Compound (SMILES): COc1cc(CCCNCC(O)c2ccc(O)c3c2OCC(=O)N3)cc(OC)c1OC.Cl
InChIKey: APLXAMNWJJROOH-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in HEK293 cells assessed as induction of accumulation of cAMP by HTRF assay
Measurement: EC50 = 0.0537 nM (pChEMBL 10.270000457763672)
Descriptors: MW 432.47, ALogP 2, HBA 8, HBD 4, PSA 118.51, QED 0.33
Compound (SMILES): O=C(COc1ccc(Cl)cc1)NC12CC(NC(=O)COC3CCOC3)(C1)C2
InChIKey: VYFJSGACCLTBDR-UHFFFAOYSA-N
Target: Cyclic AMP-dependent transcription factor ATF-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P18848
Assay: Activation of ATF4 ( unknown origin) expressed in human H4 cells incubated for 24 hrs by reporter gene assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 394.86, ALogP 1.43, HBA 5, HBD 2, PSA 85.89, QED 0.7
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCCN2C(=O)C1CCOC1
InChIKey: KFYLMYPJLSAHFI-ATGCMLFRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-alpha-[methyl-3H]-methylhistamine dihydrochloride from Sprague-Dawley rat cerebral cortex membrane Histamine H3 receptor assessed as inhibition constant incubated for 30 mins by scintillation counter
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 494.72, ALogP 5.41, HBA 4, HBD 0, PSA 42.01, QED 0.5
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1ccc(C(C)C)cc1)NC2(C)C
InChIKey: OFGLINJVHQFFRW-QRVBRYPASA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of epibatidine-induced receptor activation at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as reduction in calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 283.46, ALogP 5.21, HBA 1, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): COc1ccc(OC)c(/C=C2\C(=O)N=C(N)N2C)c1.Cl
InChIKey: IDMWDPBJKQMRNB-HCUGZAAXSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H] Ketanserin from 5HT2A receptor (unknown origin) incubated for 0.5 hrs by microbeta2 plate reader assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 261.28, ALogP 0.83, HBA 5, HBD 1, PSA 77.15, QED 0.82
Compound (SMILES): C[C@@H](Nc1cc(N2CCN(C(N)=O)CC2)nc2nc(C3CCCCC3)nn12)c1ccc2ccccc2c1
InChIKey: TWRWZGITFVHFTN-LJQANCHMSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3R expressed in HEK293 cells incubated for 18 hrs by Fluo-4 dye based microplate reader assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 498.64, ALogP 4.7, HBA 7, HBD 2, PSA 104.68, QED 0.41
Compound (SMILES): CC(C)(C)OC(=O)NCCOCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIKey: YMOKYFTVZVHRSA-UHFFFAOYSA-N
Target: Protein Aster-A (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CP6
Assay: Binding affinity to aster A (unknown origin) assessed as change in fluorescence intensity
Measurement: Kd > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 504.54, ALogP 1.06, HBA 9, HBD 3, PSA 152.37, QED 0.3
Compound (SMILES): Cc1ccc(NC(=O)C[C@H](CC(=O)O)c2noc([C@H]3C[C@@H](CCC(C)C)C3)c2C2CC2)c(C)c1
InChIKey: TZYRIUSBGLTXTI-FCEUIQTBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of GAL4 DNA-binding domain fused RORgamma (unknown origin) transfected in CHO-K1 cells incubated for 2 days by luciferase assay
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 466.62, ALogP 6.69, HBA 4, HBD 2, PSA 92.43, QED 0.38
Compound (SMILES): CNC[C@@H](O)CN(C)Cc1ccccc1OCc1cccc(-c2nccs2)c1
InChIKey: WYAODYBTCNOEPW-HXUWFJFHSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 60 mins by AlphaLISA assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 397.54, ALogP 3.4, HBA 6, HBD 2, PSA 57.62, QED 0.55
Compound (SMILES): [2H]C([2H])([2H])N(C(=O)[C@@H]1[C@H](O)[C@H](O)C(=O)N1c1cc(C(F)(F)F)cc(C)n1)c1cc(Cl)c(F)cc1F
InChIKey: XDGNFDFXUBJGRV-YQCADYNBSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of DNA polymerase theta (unknown origin) using 5-TAMRA-CCTTCCTCCCGTGTCTTGTACCTTCCCGTCAGGAGGAAGG-BHQ-3' as substrate incubated for 60 mins by fluorescence analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 479.79, ALogP 2.44, HBA 5, HBD 2, PSA 93.97, QED 0.52
Compound (SMILES): O=C1NC(=O)C(CNC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)(c2cscn2)N1
InChIKey: KJPYRXGHOBQTCR-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP4
Assay: Inhibition of recombinant ADAMTS7 (unknown origin) using HiLyteFluor-488 DELSSMVLELRGLRT-K(QXL520)-E-NH2 as substrate incubated for 120 mins by FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 460.44, ALogP 3.29, HBA 5, HBD 3, PSA 100.19, QED 0.51
Compound (SMILES): O=C(CCCCN1CCN(Cc2ccccc2)CC1)Nc1ccc2nc3n(c(=O)c2c1)CCC3
InChIKey: LHHRNILYPUULMY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 3.29 nM (pChEMBL 8.479999542236328)
Descriptors: MW 459.59, ALogP 3.27, HBA 6, HBD 1, PSA 70.47, QED 0.52
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccc(N)cc3)CC1)C2
InChIKey: RRFLAYSSVPSFMD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 99.1 nM (pChEMBL 7)
Descriptors: MW 394.52, ALogP 3.94, HBA 5, HBD 1, PSA 64.79, QED 0.75
Compound (SMILES): CC(C)c1cccc2[nH]c(C(=O)N3C[C@H]4[C@@H]([C@H]3C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)C4(C)C)cc12
InChIKey: OLQXXURQRNMPAP-DIXAESKUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal 6-his tagged SARS-CoV-2 main protease expressed in Escherichia coli BL-21-Gold(DE3) cells using DabcylKTSAVLQSGFRKM-(Edan) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based Spectramax M2e microplate reader based analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 478.59, ALogP 2.6, HBA 4, HBD 3, PSA 111.37, QED 0.53
Compound (SMILES): Cc1ccccc1CNc1nc(=O)c2c([nH]1)CCN(Cc1cccc(C#N)c1)C2
InChIKey: KDYLNTQKVAPJAH-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.47, ALogP 3.12, HBA 5, HBD 2, PSA 84.81, QED 0.7
Compound (SMILES): Cc1cc(C(F)(F)F)cc(N2CCOC[C@H]2C(=O)N(C)c2ccc(F)c(Cl)c2)n1
InChIKey: BCKHJUFCSLTBKM-INIZCTEOSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of DNA polymerase theta (unknown origin) using 5-TAMRA-CCTTCCTCCCGTGTCTTGTACCTTCCCGTCAGGAGGAAGG-BHQ-3' as substrate incubated for 60 mins by fluorescence analysis
Measurement: IC50 = 3894 nM (pChEMBL 5.409999847412109)
Descriptors: MW 431.82, ALogP 4.07, HBA 4, HBD 0, PSA 45.67, QED 0.69
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(N)=O
InChIKey: VICNHDAMYCQZNA-GXFRZESJSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1 receptor expressed in HEK293 cells assessed as cAMP level measured after 60 mins by HTRF based assay
Measurement: EC50 = 0.018 nM (pChEMBL 10.739999771118164)
Descriptors: MW 3600.03
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)NCC(=O)N1CCCC1CCN
InChIKey: PTWAMJRFMLXZPR-UFXYQILXSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length his-tagged human beta-catenin (1 to 781 residues) expressed in Escherichia coli DE3/N-terminal FAM-tagged human BCL9 (350 to 375 residues) protein-protein interaction incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 670.86, ALogP 4.03, HBA 7, HBD 4, PSA 148.92, QED 0.21
Compound (SMILES): CCCCCCCC#Cc1cc(O)cc(=O)[nH]1
InChIKey: FGWRYKCDOKCVPJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HTLA cells assessed as beta-arrestin recruitment incubated for 1 day by PRESTO-Tango assay
Measurement: EC50 = 5.754 nM (pChEMBL 8.239999771118164)
Descriptors: MW 233.31, ALogP 2.79, HBA 2, HBD 2, PSA 53.09, QED 0.61
Compound (SMILES): CC(C)C(=O)Nc1nc2cc(-c3ccc4c(c3)c(C(=O)NC(C)c3ccccn3)cn4C)ccn2n1
InChIKey: PLUXHRZQLBLZBO-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 (1 to 294 residues) preincubated for 15 mins followed by [gamma-33P]ATP addition and measured after 40 mins by scintillation counting analysis
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 481.56, ALogP 4.37, HBA 7, HBD 2, PSA 106.21, QED 0.37
Compound (SMILES): Cc1cc(C(F)(F)F)c(C#N)c(N2C[C@@H](CO)[C@H]2C(=O)N(C)c2ccc(F)c(Cl)c2)n1
InChIKey: PBBZMQSTYBBLDS-GTNSWQLSSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of DNA polymerase theta mediated TMEJ repair activity in human HEK293T cells transfected with TMEJ reporter incubated for 24 hrs by Nano-glo luciferase assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 456.83, ALogP 3.53, HBA 5, HBD 1, PSA 80.46, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(C2NC(=O)NC(c3ccccc3)=C2C(=O)c2ccccc2)cc1
InChIKey: PBBHWCHDMSNZHD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 433.49, ALogP 2.98, HBA 4, HBD 3, PSA 118.36, QED 0.54
Compound (SMILES): O=C(NC1(C(=O)Nc2ccc(F)cc2)CCCCC1)Oc1ccccc1
InChIKey: ROBQBFFNCGTMLM-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 356.4, ALogP 4.26, HBA 3, HBD 2, PSA 67.43, QED 0.86
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(OC)c(OC)c3)c3c(N)c(C(=O)Nc4ccc(C)cc4)sc3n2)cc1OC
InChIKey: MXPNIPNQCBOAGL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM-1 (unknown origin)
Measurement: IC50 = 7948 nM (pChEMBL 5.099999904632568)
Descriptors: MW 555.66, ALogP 6.81, HBA 8, HBD 2, PSA 104.93, QED 0.22
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnc3[nH]c(-c4cccc(F)c4)cc3c2)cs1
InChIKey: AJQDBEKAFCLMQJ-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 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 419.4, ALogP 5.39, HBA 3, HBD 2, PSA 57.78, QED 0.44
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(=O)N2CCc3nccnc3C2)c2nc(C)c(C)nc21
InChIKey: GLMBDKLIDHCXRV-UHFFFAOYSA-N
Target: Myelin transcription factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01538
Assay: Inhibition of human recombinant MYT1 incubated for 60 mins in presence of tracer178 by HTRF analysis
Measurement: IC50 = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 443.51, ALogP 2.93, HBA 8, HBD 2, PSA 123.05, QED 0.49
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc2c(c1)CC[C@H]1[C@@H]3[C@H](C#N)CC(=O)N[C@@]3(C)CC[C@H]21
InChIKey: ZTQLHQMUCAVYEK-ZVFDJVLSSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-alpha-[methyl-3H]methylhistamine dihydrochloride from human Histamine H3 receptor expressed in CHO-K1 cell membrane assessed as inhibition constant incubated for 30 mins by liquid scintillation analyzer
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 435.61, ALogP 4.41, HBA 4, HBD 1, PSA 65.36, QED 0.7
Compound (SMILES): CC(N)C(=O)Nc1ccc(-c2ccnc3[nH]ccc23)cc1
InChIKey: SENODEWAGNYQJB-UHFFFAOYSA-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 280.33, ALogP 2.52, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): Fc1ccc(F)c(Nc2nc(-c3cnc4ccccn34)cs2)c1
InChIKey: IWEPZIYHYDEOKV-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of recombinant human PKM2 expressed in Escherichia coli preincubated for 30 mins followed by beta-NADH addition and measured over 20 mins by LDH-coupled enzyme assay
Measurement: IC50 = 218.7 nM (pChEMBL 6.659999847412109)
Descriptors: MW 328.35, ALogP 4.48, HBA 5, HBD 1, PSA 42.22, QED 0.6
Compound (SMILES): C=C1C(=O)O[C@H]2[C@H]1C[C@@H](F)/C(C)=C/CC[C@@]1(C)O[C@@H]21
InChIKey: BFYDQBYHCPIQLQ-ZFDNOKKTSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of recombinant human PKM2 incubated for 40 mins by pyruvate kinase assay
Measurement: AC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 266.31, ALogP 2.71, HBA 3, HBD 0, PSA 38.83, QED 0.29
Compound (SMILES): C[C@](O)(CN1CCN(Cc2ccc(C#N)cc2)CC1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: BCXZMMLBTDFDHP-QHCPKHFHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCaP cells assessed as reduction in R1881-induced AR transcriptional activity preincubated for 60 mins followed by R1881 addition and measured after 24 hrs by Steady-Glo reagent based luciferase assay
Measurement: IC50 = 3141 nM (pChEMBL 5.5)
Descriptors: MW 471.48, ALogP 2.96, HBA 6, HBD 2, PSA 103.39, QED 0.67
Compound (SMILES): COc1ncc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(-c2ccc3c(-c4ncc[nH]4)n[nH]c3c2F)c1F
InChIKey: GTWIXNVMRVUZIO-UHFFFAOYSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 (unknown origin) using GFP-eIF2alpha as substrate incubated for 1.5 hrs in presence of ATP by plate reader analysis
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 534.91, ALogP 4.9, HBA 6, HBD 3, PSA 125.65, QED 0.28
Compound (SMILES): COc1ccc(-c2nc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nc(O)c2C#N)cc1
InChIKey: RNYOIAIBUHJEAH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 31429 nM (pChEMBL 4.5)
Descriptors: MW 471.52, ALogP 2.11, HBA 9, HBD 3, PSA 168.29, QED 0.34
Compound (SMILES): O=C(O)c1cccc(-n2cc(CNc3ccccc3)c3ccccc32)c1
InChIKey: KJPDVYDKYIAEFL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inhibition of N-terminal his6-tagged human recombinant RORgamma LBD (261 to 518 residues) expressed in Sf9 insect cells assessed as inhibition constant incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 82200 nM (pChEMBL 4.079999923706055)
Descriptors: MW 342.4, ALogP 4.94, HBA 3, HBD 2, PSA 54.26, QED 0.54
Compound (SMILES): c1cc(-c2ccc3nc(N4CCCC4)ncc3c2)nc(Nc2ccc(N3CCNCC3)nc2)n1
InChIKey: VCZRYZZCLOMGOV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Inhibition of STK17A (unknown origin) in presence of ATP
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 453.55, ALogP 3.24, HBA 9, HBD 2, PSA 94.99, QED 0.47
Compound (SMILES): NCc1cccc(NC(=O)c2cccc(-c3ccc(C(=O)O)c(O)c3)c2)c1
InChIKey: MLLQJJUFVJTXGF-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 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 362.39, ALogP 3.47, HBA 4, HBD 4, PSA 112.65, QED 0.56
Compound (SMILES): CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)N(C(=O)OC(c3ccccc3)c3ccccc3)C[C@@H]21
InChIKey: SEAMCLKHBPMBQU-LSBAASHUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 503.6, ALogP 3.08, HBA 5, HBD 2, PSA 104.81, QED 0.54
Compound (SMILES): Cc1cnc(NC2CCC(N)CC2)nc1-c1cnc2ccc(-c3ccccc3)cn12
InChIKey: OVOYRPVIZNJKHS-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Binding affinity to CDK9/cyclin T1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 398.51, ALogP 4.45, HBA 6, HBD 2, PSA 81.13, QED 0.53
Compound (SMILES): C[C@](O)(CN1C2CC1CN(c1ccc(C#N)cc1)C2)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: UUBOBMPMUVRQAV-XPJNUEMQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCaP cells assessed as reduction in R1881-induced AR transcriptional activity preincubated for 60 mins followed by R1881 addition and measured after 24 hrs by Steady-Glo reagent based luciferase assay
Measurement: IC50 = 716 nM (pChEMBL 6.139999866485596)
Descriptors: MW 469.47, ALogP 3.1, HBA 6, HBD 2, PSA 103.39, QED 0.7
Compound (SMILES): O=C(c1cncc(Cl)c1)N1CCCN(Cc2ccccc2Cl)CC1
InChIKey: PQQKYBGBGWHEEP-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged recombinant SARS-CoV-2 MPro transfected in Escherichia coli BL21 (DE3) using MCA-Ala-Val-Leu-Gln-Ser-Gly-Phe-Arg-Lys(Dnp)-LsyNH2-trifluoroacetate salt as substrate in presence of DTT by FRET assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 364.28, ALogP 3.74, HBA 3, HBD 0, PSA 36.44, QED 0.83
Compound (SMILES): O=C(N[C@@H]1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1)C(F)(F)F
InChIKey: ZNHGDHMRDUGHAZ-ZTFGCOKTSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human V1A receptor assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 505.93, ALogP 4.57, HBA 6, HBD 1, PSA 81.93, QED 0.56
Compound (SMILES): Cc1cc(C)cc(Oc2ccc3nc4c(c(N)c3c2)CCCCC4)c1.Cl
InChIKey: GFVJDFLVEWAWSC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by spectrophotometric Ellman's method
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 332.45, ALogP 5.5, HBA 3, HBD 1, PSA 48.14, QED 0.63
Compound (SMILES): Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(-c4ccc(Br)cc4)c3)c2=O)n[nH]c1=O
InChIKey: QNIACYCIPWZTEK-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 reduction of biotin-dUTP incorporation into protein using ABTS as substrate preincubated with compound for 1 hr followed by substrate addition in presence of biotin-labeled dNTPs by ELISA analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 555.74, ALogP 5.21, HBA 6, HBD 1, PSA 81.91, QED 0.37
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc(N3CCC(NC4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)nc2)N1CC(C)(C)F
InChIKey: QHSQHQFNASPJDS-VFNMKJDVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 761.95, ALogP 5.03, HBA 9, HBD 3, PSA 129.8, QED 0.21
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCCOc2ccccc2CN3)CCCNC1
InChIKey: PFMZZSWRMJKBOJ-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 463.63, ALogP 4.59, HBA 8, HBD 3, PSA 88.4, QED 0.49
Compound (SMILES): Cc1ccc(-c2cncc(NCCN(C)C)n2)cc1CC1SC(=O)NC1=O
InChIKey: IZFOGLBXKOXECB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) by FRET based Z-LYTE kinase assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 385.49, ALogP 2.32, HBA 7, HBD 2, PSA 87.22, QED 0.76
Compound (SMILES): COc1ccc(OC)c(-n2c(CBr)nc3c(sc(=S)n3-c3ccc(C)cc3)c2=O)c1
InChIKey: MEYBPNAEXUYREH-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 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 504.43, ALogP 5.19, HBA 8, HBD 0, PSA 58.28, QED 0.28
Compound (SMILES): O=C(O)c1cccc(Nc2nc(-c3cnc4ncccn34)cs2)c1
InChIKey: IQYCVUQNOMUIEK-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of recombinant human PKM2 expressed in Escherichia coli preincubated for 30 mins followed by beta-NADH addition and measured over 20 mins by LDH-coupled enzyme assay
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 337.36, ALogP 3.29, HBA 7, HBD 2, PSA 92.41, QED 0.59
Compound (SMILES): c1ccc(Nc2ncnc3ccc(-c4c[nH]c5ncccc45)cc23)cc1
InChIKey: JMCPTKALNGXCPF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) preincubated with enzyme for 10 mins followed by substrate and ATP addition measured after 60 mins by ADP-Glo reagent based assay
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 337.39, ALogP 4.92, HBA 4, HBD 2, PSA 66.49, QED 0.49
Compound (SMILES): CCn1cnc2c(NCc3ccc(-c4ccoc4)nc3)nc(N3CCCC[C@H]3CCO)nc21
InChIKey: WPFIXUQBABAPHV-IBGZPJMESA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of recombinant human CDK12/Cyclin K using RNA Pol II-CTD as substrate preincubated for ~20 mins followed by 33P-ATP addition measured after 120 mins by HotSpot kinase assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 447.54, ALogP 3.85, HBA 9, HBD 2, PSA 105.13, QED 0.42
Compound (SMILES): Clc1ccc(-c2cc(-c3ccco3)no2)c(Cl)c1
InChIKey: JHBNDRPRPWRMJU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 9160 nM (pChEMBL 5.039999961853027)
Descriptors: MW 280.11, ALogP 4.91, HBA 3, HBD 0, PSA 39.17, QED 0.67
Compound (SMILES): COc1ccc(/C=N/OC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2Cl)c(OC)c1OC
InChIKey: SSKJEIYVCFBVQJ-ODCIPOBUSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 463.3, ALogP 2.86, HBA 8, HBD 1, PSA 126.51, QED 0.38
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O
InChIKey: NZNWRFCPPFAZIQ-NZVUMHJXSA-N
Target: Hepatitis A virus cellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDQ0
Assay: Binding affinity to recombinant His-tagged human TIM-3 expressed in HEK293 assessed as dissociation constant by SPR analysis
Measurement: Kd = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 1235.41
Compound (SMILES): Cc1ccc([C@@H]2[C@@H](c3ccc(F)cc3)C(=O)N2C2CCN(C(=O)n3cncn3)CC2)cc1
InChIKey: LVQUCOHNPYQDRR-FGZHOGPDSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL (1 to 303 residues) expressed in human HeLa cells using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 20 mins by scintillation counting analysis
Measurement: IC50 = 9.75 nM (pChEMBL 8.010000228881836)
Descriptors: MW 433.49, ALogP 3.53, HBA 5, HBD 0, PSA 71.33, QED 0.59
Compound (SMILES): Cc1nc(NC(=O)[C@H](N)CC(C)C)ccc1-c1ccnc2[nH]ccc12
InChIKey: NJRMIVZEEQINBO-MRXNPFEDSA-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 337.43, ALogP 3.25, HBA 4, HBD 3, PSA 96.69, QED 0.67
Compound (SMILES): COc1cc(C(C)(C)C)c(OC)cc1CCN
InChIKey: MHNFTGKRRUDUST-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 = 9.9 nM (pChEMBL 8)
Descriptors: MW 237.34, ALogP 2.5, HBA 3, HBD 1, PSA 44.48, QED 0.87
Compound (SMILES): CC(=O)N[C@H]1CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(N)=O)CSCCC3=O
InChIKey: DIJCSRVVSSYHSL-XZNVYLCOSA-N
Target: Thymic stromal lymphopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: Q969D9
Assay: Binding affinity to TEV cleavable N-terminal 6xHN/ C-terminal Avi-tagged biotinylated human TSLP (29 to 159 residues) transfected in human Expi293F cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 1850.14
Compound (SMILES): O[C@@H](CNc1ncnc2ccc(-c3c[nH]c4ncccc34)cc12)c1ccccc1
InChIKey: WGNHFGLWDANFBX-NRFANRHFSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) preincubated with enzyme for 10 mins followed by substrate and ATP addition measured after 60 mins by ADP-Glo reagent based assay
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 381.44, ALogP 4.32, HBA 5, HBD 3, PSA 86.72, QED 0.42
Compound (SMILES): C=CCc1c(C)nc(SCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)[nH]c1=O
InChIKey: GZAOSUQWKUZVGN-UHFFFAOYSA-N
Target: NAD-dependent protein lipoamidase sirtuin-4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6E7
Assay: Inhibition of N-terminal His-tagged recombinant human Sirt4 (25 to 314 residues) expressed in Escherichia coli CodonPlus(DE3) cells using Fluo-HMG-Lys as substrate preincubated for 20 mins followed by NAM addition and measured after 45 mins in presence of NAD+ by fluorescence based assay
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 462.6, ALogP 5.12, HBA 6, HBD 2, PSA 87.74, QED 0.23
Compound (SMILES): CC(C)COc1ccc(NC(=O)C(C)C)cc1C(=O)NC(C)c1cccc(-c2nccs2)c1
InChIKey: AHPZABKRKMETGH-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 465.62, ALogP 5.93, HBA 5, HBD 2, PSA 80.32, QED 0.41
Compound (SMILES): C/C=C/C(=O)Nc1cc2c(Oc3ccc(NC(=O)c4c(-c5c(Cl)cccc5Cl)noc4C)cc3F)cccc2cc1OC
InChIKey: HEIJPGKBFFCUHF-QPJJXVBHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR (695 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 620.46, ALogP 8.82, HBA 6, HBD 2, PSA 102.69, QED 0.17
Compound (SMILES): C[C@H]1[C@@H](CCCN2CCNCC2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIKey: PUEXJFMZIXQAEM-GDUPHFKNSA-N
Target: Prostaglandin E synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z7
Assay: Displacement of ART-P1 from heme-free recombinant mPGES-2 (unknown origin) assessed as inhibition of ART-P1 binding to mPGES-2 incubated for 1 hr followed by ART-P1 addition for 30 mins by competitive labeling gel fluorescence assay
Measurement: IC50 = 35500 nM (pChEMBL 4.449999809265137)
Descriptors: MW 394.56, ALogP 2.92, HBA 6, HBD 1, PSA 52.19, QED 0.74
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccc(-c3ccccn3)c(=O)[nH]2)c2ncn(C(C)C)c2n1
InChIKey: ZZMGLCCXIBNSGN-OAHLLOKOSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of 6His-tagged wild type CDK12/cyclin K (unknown origin) infected in insect cells incubated for 1 hr by TR-FRET assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 448.53, ALogP 2.95, HBA 9, HBD 4, PSA 133.64, QED 0.31
Compound (SMILES): CC1=C(C(=O)Nc2ccc(F)cc2F)[C@H](c2cccnc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1
InChIKey: PXHCHIKOQWHYOY-BCHFMIIMSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Allosteric inhibition of AurkA (unknown origin)
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 471.51, ALogP 5.36, HBA 4, HBD 2, PSA 71.09, QED 0.54
Compound (SMILES): C[C@@H](COCCC(=O)N1CCN2c3ncc(C(F)(F)F)cc3COC[C@@H]2C1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: YVBPGOOUQLTDER-BBRMVZONSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of PARP7 (unknown origin) incubated for 1 hr by chemiluminescence based microplate reader assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 564.49, ALogP 2.66, HBA 8, HBD 2, PSA 112.68, QED 0.39
Compound (SMILES): COc1ccc(-c2ccc(Nc3ncc4c(n3)n(C3CCOCC3)c(=O)n4C)c(C)n2)cn1
InChIKey: PGBRPAZMXYYDIR-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK incubated for 30 mins in presence of Mg/ATP by HTRF method
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 447.5, ALogP 3, HBA 10, HBD 1, PSA 108.98, QED 0.5
Compound (SMILES): c1cnc2cc(Nc3ncc4c(n3)N(C3CCOCC3)Cc3nncn3-4)ccc2n1
InChIKey: GMGCXBGGWNIKJJ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human full-length DNA-PK using EPPLSQEAFADLWKK as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 71.5 nM (pChEMBL 7.150000095367432)
Descriptors: MW 401.43, ALogP 2.24, HBA 10, HBD 1, PSA 106.77, QED 0.55
Compound (SMILES): CCOc1ccc(C[C@@H](NC(=O)Cc2ccc(C(C)(C)C)cc2)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C)cc1
InChIKey: SNHJAZWMZSZXFM-XJKSQIOZSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of conivaptan-red fluorescent probe from SNAP-tagged human vasopressin V2 receptor expressed in HEK293 cells assessed as inhibition constant measured every 1 min for 1 hr by HTRF assay
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 1255.51
Compound (SMILES): O=C(COc1ccc(Cl)c(F)c1)NC12CC(NC(=O)COC3CCC3)(C1)C2
InChIKey: LJKPRYQWVWUNRD-UHFFFAOYSA-N
Target: Cyclic AMP-dependent transcription factor ATF-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P18848
Assay: Activation of ATF4 ( unknown origin) expressed in human H4 cells incubated for 24 hrs by reporter gene assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 396.85, ALogP 2.33, HBA 4, HBD 2, PSA 76.66, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2cc3ccccc3oc2=O)c(Cl)c1
InChIKey: ARQACZBYYYOQIL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 378.79, ALogP 2.35, HBA 5, HBD 2, PSA 119.47, QED 0.68
Compound (SMILES): COc1ccc(Oc2ccc3nc4c(c(N)c3c2)CCC4)cc1.Cl
InChIKey: RTJUXLWOPBMFTJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by spectrophotometric Ellman's method
Measurement: IC50 = 4240 nM (pChEMBL 5.369999885559082)
Descriptors: MW 306.37, ALogP 4.11, HBA 4, HBD 1, PSA 57.37, QED 0.79
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(NCCN(C)C)nc2cc1OCCCN1CCCC1
InChIKey: CRBKCQHDUOARFT-UHFFFAOYSA-N
Target: Spindlin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y657
Assay: Displacement of FL-H3K4me3 peptide from human N-terminal His10 tagged SPIN1 (G21 to S262 residues) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 513.73, ALogP 3.76, HBA 9, HBD 2, PSA 78.02, QED 0.39
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc3nc(Nc4ncccc4[N+](=O)[O-])ncc3c2)c1Cl
InChIKey: WLMGRXHXIUSBQM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal GST tagged cytoplasmic domain human FGFR4 (460 to 802 residues) expressed in Escherichia coli BL21 (DE3) using CSox as substrate incubated for 240 mins in presence of ATP by hotspot assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 472.29, ALogP 5.67, HBA 8, HBD 1, PSA 112.3, QED 0.28
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)NCC(=O)N1CCC[C@@H]1CN
InChIKey: FJIUMDPDBIDHCQ-GRKNLSHJSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length his-tagged human beta-catenin (1 to 781 residues) expressed in Escherichia coli DE3/N-terminal FAM-tagged human BCL9 (350 to 375 residues) protein-protein interaction incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 656.83, ALogP 3.64, HBA 7, HBD 4, PSA 148.92, QED 0.23
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1cc(NC(=O)c2nccc3ccccc23)cc(B(O)O)c1)C1CCCCC1
InChIKey: BFWQJUTWCNOUDE-QFIPXVFZSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of full-length PDE3B (M1 to E1112 residues) (unknown origin) using FAM-cAMP as substrate incubated for 120 mins by TR-FRET IMAP assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 488.35
Compound (SMILES): O=C(Cn1c(=S)n(-c2ccccc2)c(=O)c2ccccc21)Nc1ccc2c(c1)C(=O)c1ccccc1C2
InChIKey: BPYPZGAULWVHPS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 503.58, ALogP 5.3, HBA 6, HBD 1, PSA 73.1, QED 0.33
Compound (SMILES): CC[C@@](C)(NC)c1ccnc(Nc2cc3cc(-c4cnnn4C)nc(N)c3cn2)c1
InChIKey: RCNIWQMULSQLKR-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase greatwall (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GX5
Assay: Inhibition of N-terminal FLAG-tagged full-length recombinant human MASTL expressed in baculovirus infected insect cells using AQT0693 as substrate incubated for 120 mins in presence of ATP by fluorescence based assay
Measurement: Ki = 0.029 nM (pChEMBL 10.539999961853027)
Descriptors: MW 403.49, ALogP 2.99, HBA 9, HBD 3, PSA 119.46, QED 0.45
Compound (SMILES): Cc1[nH]c(C(=O)N(Cc2cccc(C(=O)O)c2)c2nc3ccc(NC(=O)C(=O)O)cc3s2)c(Cl)c1Cl
InChIKey: CABKXDGAFDZPMC-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling using relaxed pNO1 as substrate measured after 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 547.38, ALogP 4.81, HBA 6, HBD 4, PSA 152.69, QED 0.25
Compound (SMILES): O=C1O[C@@H](CO)CN1c1ccc(-c2ccc(/C=N/N3CCCCC3)nc2)c(F)c1
InChIKey: KUJPSLMNNBMNDC-SZMVHAFZSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using alpah-naphthoflavone as substrate preincubated with compound for 5 mins followed by substrate addition and measured after 120 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.44, ALogP 3.03, HBA 6, HBD 1, PSA 78.26, QED 0.78
Compound (SMILES): COc1cc(OC)cc(-c2ccc3nc(Sc4nc(Cl)ncc4F)ncc3c2)c1
InChIKey: ZWGWZLLAJSNJBX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal GST tagged cytoplasmic domain human FGFR4 (460 to 802 residues) expressed in Escherichia coli BL21 (DE3) using CSox as substrate incubated for 240 mins in presence of ATP by hotspot assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 428.88, ALogP 5.05, HBA 7, HBD 0, PSA 70.02, QED 0.33
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3cc(NC(=O)Nc4cc(C(C)(C)C)on4)ccc32)c(C)c1C(N)=O
InChIKey: WFKTZZKLMWDMEC-DHDCSXOGSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R (unknown origin) incubated for 30 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 462.51, ALogP 4.15, HBA 5, HBD 5, PSA 155.14, QED 0.37