lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2ncnc3c2cc1OCCOCCOc1cccc(c1)N3
InChIKey: JPUFKFLLCQBKCT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) preincubated with compound 30 mins followed ATP addition incubated for 30 mins by HTRF KinEASE TK assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.38, ALogP 3.17, HBA 7, HBD 1, PSA 74.73, QED 0.72
Compound (SMILES): CN1CCCC1c1cc2ccc(O)cc2o1
InChIKey: STOHKMQGYFFHMS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from human alpha4beta2 nAChR expressed in HEK293 cell membrane incubated for 3 hrs by scinitillation counting analysis
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 217.27, ALogP 2.91, HBA 3, HBD 1, PSA 36.61, QED 0.8
Compound (SMILES): COc1ccc2sc(C(=O)NC(=O)c3ccccc3OC)cc2c1
InChIKey: UUECMGQBBGJJJV-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged Clk1 (129 to 484 residues) expressed in Escherichia coli expression system using GRSRSRSRSRSRSRS peptide as substrate incubated for 15 mins in presence of ATP by phosphoimager analysis
Measurement: IC50 = 34.6 nM (pChEMBL 7.460000038146973)
Descriptors: MW 341.39, ALogP 3.49, HBA 5, HBD 1, PSA 64.63, QED 0.74
Compound (SMILES): CCOC(=O)[C@H](Cc1c(O)cc(C)c2c(O)c3c(cc12)[C@@H](O)CCC3=O)C(=O)OC
InChIKey: JWHVHOHFMSBJIG-CABCVRRESA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) by HTRF kinase assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 416.43, ALogP 2.46, HBA 8, HBD 3, PSA 130.36, QED 0.5
Compound (SMILES): CC(C)(C)OC(=O)Cn1sc2cc(F)ccc2c1=O
InChIKey: SNAYWZHLSNURMD-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease using Mca-AVLQSGFRK(Dnp)K as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured every 30 secs for 10 mins by fluorescence based analysis
Measurement: IC50 = 220.2 nM (pChEMBL 6.659999847412109)
Descriptors: MW 283.32, ALogP 2.54, HBA 5, HBD 0, PSA 48.3, QED 0.8
Compound (SMILES): C[C@H](c1c(Cl)ccc(C2CC2)c1Cl)n1cnc2cnc(-c3ccccc3[C@@H](C)C(=O)O)cc21
InChIKey: JPJWHCNGSBCZMI-HUUCEWRRSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Positive allosteric modulator activity at human GLP-1R expressed in HEK293 cells assessed as potentiation of EC20 GLP-1(9-36) induced cAMP accumulation in presence of IBMX relative to GLP-1(9-36)
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 480.4, ALogP 7.08, HBA 4, HBD 1, PSA 68.01, QED 0.32
Compound (SMILES): Nc1cccc(Nc2nc(Nc3ccc(-c4ccsc4)cn3)ncc2Cl)c1
InChIKey: WKADYGVZEMHTGP-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 = 132.5 nM (pChEMBL 6.880000114440918)
Descriptors: MW 394.89, ALogP 5.32, HBA 7, HBD 3, PSA 88.75, QED 0.4
Compound (SMILES): COc1cc2nc(NCCCN(C)C)nc(NC3CCN(Cc4ccccc4)C3)c2cc1OC
InChIKey: BESZCCPLVFYBMF-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Binding affinity to human LSD1/CoREST assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 464.61, ALogP 3.7, HBA 8, HBD 2, PSA 74.78, QED 0.42
Compound (SMILES): O=[N+]([O-])c1cc(Br)c(F)cc1CNc1cc(C(F)(F)F)cc2[nH]ncc12
InChIKey: UEKBQUFQHLUAIJ-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of N-terminal hexa-histidine tagged human TDO (19 to 388 residues) expressed in Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 to 60 mins by microplate reader analysis
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 433.16, ALogP 5, HBA 4, HBD 2, PSA 83.85, QED 0.34
Compound (SMILES): CCc1cc(Nc2nc(NCc3ccc(F)cc3F)nc3c2cnn3C2CCOCC2)n[nH]1
InChIKey: GSUMVKQLNMBTEM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of recombinant human PLK4 incubated for 60 mins by Lanthascreen Eu kinase binding assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 454.49, ALogP 4.1, HBA 8, HBD 3, PSA 105.57, QED 0.39
Compound (SMILES): CC(=O)N1CCN(CCOc2cc(C)n(-c3ccc(F)c(F)c3)n2)CC1
InChIKey: KMWFINBJFLNTGT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Antagonist activity at sigma1 receptor (unknown origin)
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 364.4, ALogP 2, HBA 5, HBD 0, PSA 50.6, QED 0.81
Compound (SMILES): CC(C)=CCn1cc(C#N)c2ccc(NC(=O)c3cc(=O)[nH]cn3)cc21
InChIKey: YADORMJPXGLBJD-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate incubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.38, ALogP 2.81, HBA 5, HBD 2, PSA 103.57, QED 0.71
Compound (SMILES): COC[C@H](Cc1ccccc1)NC[C@@H](O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12
InChIKey: TZXAENYIJDOHQI-HNAYVOBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG channel expressed in CHO cells at holding potential of -80 mV by whole cell patch clamp method
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 472.43, ALogP 5.15, HBA 4, HBD 2, PSA 54.38, QED 0.45
Compound (SMILES): CS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccc(Br)cc3)C(c3ccco3)C2)cc1
InChIKey: XUBXOWMAUDRFFZ-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of biotin-linker-Beclin 1 BH3 peptide binding to human C-terminal 6His-tagged Bcl-2 (1 to 218 residues) expressed in Escherichia coli BL21 Star (DE3) pLysS measured after 3 hrs by AlphaLISA assay
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 488.36, ALogP 4.41, HBA 5, HBD 1, PSA 91.98, QED 0.58
Compound (SMILES): O=C(O)c1ccc2c(c1)CCCC(c1cccc(F)c1C(F)(F)F)=C2c1ccc(CC2CN(CCCF)C2)cc1
InChIKey: ZRCFUUIZFJWUJD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of estrogen receptor alpha degradation in human MCF7 cells incubated for 4 hrs by Alexa-488 dye based in-cell western assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 555.59, ALogP 7.67, HBA 2, HBD 1, PSA 40.54, QED 0.29
Compound (SMILES): Cc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)NC(C)(C)C)NC(=O)CCNC(=O)/C(C#N)=C/c2ccco2)cc1
InChIKey: VTKSMYDOQHZUPK-CNUXCAPHSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S proteasome subunit beta-5i (unknown origin) using Ac-ANW-AMC as substrate and measured after 30 mins
Measurement: IC50 = 2.92 nM (pChEMBL 8.539999961853027)
Descriptors: MW 668.8, ALogP 3.22, HBA 7, HBD 5, PSA 182.43, QED 0.11
Compound (SMILES): Cc1ccc2c3c(ccc2c1)N(c1cccc(-c2noc(=S)[n-]2)c1)C(=O)CC(=O)N3.[Na+]
InChIKey: ORUIERVVPUDNFZ-UHFFFAOYSA-M
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4R transfected in HEK293 cells preincubated for 30 mins followed by CTP addition by fluorescence based assay
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 416.46, ALogP 4.87, HBA 5, HBD 2, PSA 91.23, QED 0.36
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)N[C@H](CNC(=O)CCn1cnc2cc(Br)c(Cl)cc2c1=O)c1cccc(-c2ccc3c(c2)CNC3=O)c1
InChIKey: NEMSMDWFKPPJRP-PPESNGSESA-N
Target: Threonine--tRNA ligase (SINGLE PROTEIN), Salmonella enterica
UniProt: A0A3F3IEK2
Assay: Inhibition of recombinant salmonella enterica threonyl-tRNA synthetase assessed as reduction in enzyme activity incubated for 20 min by Kinase Glo luminescence assay
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 681.97, ALogP 2.79, HBA 8, HBD 5, PSA 168.44, QED 0.17
Compound (SMILES): CSc1ncc2cc3cnccc3c([N+](=O)[O-])c2n1
InChIKey: FAEYQDREFVLABR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of recombinant human Haspin (470 to 798 residues) expressed in bacterial expression system using ARTKQTARKSTGGKAPRKQLA as substrate measured after 30 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 272.29, ALogP 2.81, HBA 6, HBD 0, PSA 81.81, QED 0.23
Compound (SMILES): COc1cc(OC)c(NC(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3ccccc32)cc1Cl
InChIKey: QDFBWFPHLNJOAP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [32P]S1P from human recombinant S1PR2 incubated for 60 mins by competitive binding assay based scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 479.92, ALogP 3.52, HBA 7, HBD 1, PSA 91.56, QED 0.44
Compound (SMILES): CCC1NCCc2c1[nH]c1ccc(Cl)cc21.Cl
InChIKey: BVYFDLRIZSAOFH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 234.73, ALogP 3.42, HBA 1, HBD 2, PSA 27.82, QED 0.78
Compound (SMILES): Cc1ccc(COc2ccc(-c3nccc(C(=O)O)n3)cc2C#N)cc1
InChIKey: VTXGCPSPQLRYGL-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 15 mins followed by substrate addition by UV spectrophotometric analysis
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 345.36, ALogP 3.6, HBA 5, HBD 1, PSA 96.1, QED 0.76
Compound (SMILES): COc1ccc(-c2cn3ccc(N4CCN(C(C)C)CC4)cc3n2)c(OC)c1
InChIKey: UIQKQMIPZIGLSU-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-blue hTLR9 cells assessed as inhibition of CpGB-induced NFkappaB activation preincubated with compound for 1 hrs followed by CpGB addition and measured next day by SEAP-based spectrophotometry assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 380.49, ALogP 3.55, HBA 6, HBD 0, PSA 42.24, QED 0.68
Compound (SMILES): NC(=O)c1cccc2cn(-c3ccc(OCCCCCCC(=O)NO)cc3)nc12
InChIKey: MIHSPCPMTQXROQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 derived from human HeLa cell nucleus
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 396.45, ALogP 2.96, HBA 6, HBD 3, PSA 119.47, QED 0.28
Compound (SMILES): O=C(Nc1nc2cccc(C3=CCC(NC(=O)C4CC4)CC3)n2n1)C1CC1
InChIKey: ZGAWRDQWSJYLKZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 using MGEEPLYWSFPAKKK as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 365.44, ALogP 2.54, HBA 5, HBD 2, PSA 88.39, QED 0.85
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CCC)nc1-c1ccc(Cn2ccnc2C2CC2)cc1
InChIKey: XAMPSDSVTSVDNL-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of 125I-[Sar1,Ile8]ANGII form recombinant human full length AT2 receptor expressed in HEK293 cells incubated for 120 mins by scintillation counting method
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 502.66, ALogP 5.1, HBA 8, HBD 1, PSA 103.18, QED 0.37
Compound (SMILES): CCC(=O)n1cnc2c1C(C)(C)C1=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC(=O)N5CCOCC5)[C@@]4(C)CC[C@@H]3[C@@]1(C)C2
InChIKey: NUZLKKDBBWFIMO-YBHWBILDSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Cricetulus griseus
UniProt: P00347
Assay: Induction of degradation of hamster HMGCR (TM1-8)-GFP (1 to 346 residues) transfected in CHO-7 cells incubated for 16 hrs in sterol-depleted medium by fluorescence based microplate reader assay
Measurement: EC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 549.8, ALogP 6.44, HBA 5, HBD 0, PSA 64.43, QED 0.4
Compound (SMILES): NC(=O)c1ccc(F)c2c1CC(N(C1CCC1)C1CCC1)CO2
InChIKey: MQTUXRKNJYPMCG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 318.39, ALogP 2.64, HBA 3, HBD 1, PSA 55.56, QED 0.93
Compound (SMILES): O=CN1[C@H](C(=O)Oc2ccccc2F)Cc2cc(O)c(O)cc2[C@@H]1Cc1ccc(O)c(O)c1
InChIKey: ASRHCLBACQOIHY-ROUUACIJSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus N-terminal domain of PA endonuclease using 6FAM-TGGCAATATCAGCTCCACA-MGBNFQ as fluorescent substrate by FRET analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 453.42, ALogP 2.92, HBA 7, HBD 4, PSA 127.53, QED 0.2
Compound (SMILES): COc1ccccc1NC(=O)Cn1c(=O)c2ccccc2n(CC(=O)Nc2cc(Cl)nc(Cl)c2)c1=O
InChIKey: WFKDSPHUSBGXMR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [32P]S1P from human recombinant S1PR2 incubated for 60 mins by competitive binding assay based scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 528.35, ALogP 3.15, HBA 8, HBD 2, PSA 124.32, QED 0.36
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(CCOCCOCCNC(=O)CNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2OC)ncc1Cl
InChIKey: HOBGSLHYZGBMER-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of N-terminal DYKDDDD-tagged truncated FAK (376 to 1052 residues) (unknown origin) expressed in Sf21 insect cells using TK as substrate in presence of ATP measured after 50 mins by HTRF assay
Measurement: IC50 = 37.3 nM (pChEMBL 7.429999828338623)
Descriptors: MW 912.4, ALogP 2.77, HBA 16, HBD 6, PSA 237.79, QED 0.06
Compound (SMILES): CC1(C)Oc2cc(C3(CCCCCC#N)CCC3)cc(O)c2[C@@H]2C[C@@H](O)CC[C@H]21
InChIKey: IRWZDPODCYWMBR-XUVXKRRUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-CP-55,940 from CB1R in rat brain membranes measured by radioligand based competition binding assay
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 397.56, ALogP 5.7, HBA 4, HBD 2, PSA 73.48, QED 0.6
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccc3c(cnn3C)c2)C(C(=O)OCc2ccccc2)=C(C)N1
InChIKey: ZPPFEAJYINUYGH-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1C (147 to 531 residues) (unknown origin) expressed in Escherichia coli BL21 using [3H]-cGMP as substrate measured for 15 mins by liquid scintillation counter method
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 507.59, ALogP 5.29, HBA 7, HBD 1, PSA 82.45, QED 0.34
Compound (SMILES): Fc1ccc(-c2ccc3c(ccn3Cc3coc(/C=C/c4ccc(C(F)(F)F)cc4)n3)c2)cc1
InChIKey: OCSMJDYMUQMQHV-KGVSQERTSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human HER2 incubated for 25 mins by ADP-Glo reagent based microplate reader analysis
Measurement: IC50 = 5260 nM (pChEMBL 5.28000020980835)
Descriptors: MW 462.45, ALogP 7.67, HBA 3, HBD 0, PSA 30.96, QED 0.25
Compound (SMILES): O=c1c2c(ccc3nc(-c4cnccn4)sc32)ncn1Cc1ccccc1
InChIKey: JVSMTZKTACZBPA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST-fused recombinant human DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate in presence of ATP
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 371.43, ALogP 3.51, HBA 7, HBD 0, PSA 73.56, QED 0.49
Compound (SMILES): Fc1ccc2c(c1)CCN2c1ncnc2cc[nH]c12
InChIKey: KVGHGVHKZQAQLD-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of Mnk2 (unknown origin)
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 254.27, ALogP 2.79, HBA 3, HBD 1, PSA 44.81, QED 0.73
Compound (SMILES): Cc1cc(-c2[nH]c3ccc(C4CCNCC4)cc3c2C(C)C)c(C)c(C)n1
InChIKey: OBRKVPBKOLUWIL-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or TLR9 receptors were used for screening inhibitors of these receptors using an inducible SEAP (secreted embryonic alkaline phosphatase) reporter gene under the control of the IFN-β minimal promoter fused to five NF-κB and AP-1-binding sites. Briefly, cells are seeded into Greiner 384 well plates (15000 cells per well for TLR7, 20,000 for TLR8 and 25,000 for TLR9) and then treated with test compounds in DMSO to yield a final dose response concentration range of 0.05 nM-50 μM. After a 30 minute compound pre-treatment at room temperature, the cells are then stimulated with a TLR7 ligand (gardiquimod at a final concentration of 7.5 μM), TLR8 ligand (R848 at a final concentration of 15.9 μM) or TLR9 ligand (ODN2006 at a final concentration of 5 nM) to activate NF-κB and AP-1 which induce the production of SEAP. After a 22 hour incubation at 37° C., 5% CO2, SEAP levels are determined with the addition of HEK-Blue Detection reagent (Invivogen), a cell culture medium that allows for detection of SEAP, according to manufacturer's specifications.
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 361.53, ALogP 5.75, HBA 2, HBD 2, PSA 40.71, QED 0.62
Compound (SMILES): COc1ccc(Nc2cc(Oc3ccc4[nH]c(C)cc4c3F)ncn2)cc1OC
InChIKey: ZNZSENQYZRHLCL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 394.41, ALogP 4.96, HBA 6, HBD 2, PSA 81.29, QED 0.48
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@]2(C)CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CSCCNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cccc3ccccc23)NC1=O
InChIKey: CANOIEBHYSFNQZ-LPYCEROCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease using EDANS-RESGIFLETSKR-DABCYL as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 1158.52
Compound (SMILES): COc1ccc(-n2c3c/c(=N\C(C)C)c(Nc4cccc(F)c4)cc-3nc3ccccc32)cn1
InChIKey: BPVRVUXJYUNEGG-JJKYIXSRSA-N
Target: Spike glycoprotein (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTC2
Assay: Binding affinity to SARS-CoV-2 spike protein assessed as Kd by SPR analysis
Measurement: Kd = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 453.52, ALogP 5.73, HBA 6, HBD 1, PSA 64.33, QED 0.35
Compound (SMILES): N#Cc1cccc(COc2ccc(-c3ccn[nH]3)nc2)c1
InChIKey: PBNGQRXTZDHLAJ-UHFFFAOYSA-N
Target: Cytochrome P450 4A11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02928
Assay: Inhibition of human recombinant CYP4A11 using Luciferin-4A as substrate incubated for 60 mins in presence of NADPH regenerating system by luminescence based assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 276.3, ALogP 2.92, HBA 4, HBD 1, PSA 74.59, QED 0.79
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H]1CSSC[C@@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCNC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N1)C(N)=O
InChIKey: SGDDHDBBOJNZKY-KNHMUNHZSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Agonist activity at human ACKR3 expressed in HEK293 cells assessed as beta-arrestin recruitment incubated for 30 mins by BRET assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 2066.46
Compound (SMILES): CN(C(=O)[C@H](CC(=O)NC1CCC1)NC(=O)c1cc(-c2ccccc2C(F)(F)F)n(C2CCCC2)n1)C1CCCCC1
InChIKey: GWVDJTORAATPIS-SANMLTNESA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells co-expressing Galphaq16 assessed as stimulation of Ca2+ mobilization measured at 1 sec interval for 90 sec by fluorescent Calcium 5-dye based FLIPR-calcium mobilization assay
Measurement: EC50 = 879 nM (pChEMBL 6.059999942779541)
Descriptors: MW 587.69, ALogP 5.63, HBA 5, HBD 2, PSA 96.33, QED 0.4
Compound (SMILES): CN(C/C=C/c1ccc(C#N)cc1)CC[C@H](N)C(=O)O
InChIKey: DVDQUGZPKJMEID-HSWBROFVSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of recombinant NNMT (unknown origin) assessed as reduction in MNA concentration incubated for 10 mins measured after 30 mins by LC-MS/MS-MRM analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 273.34, ALogP 1.31, HBA 4, HBD 2, PSA 90.35, QED 0.78
Compound (SMILES): Brc1ccc(-c2nc3cc4ccccc4cn3n2)cc1
InChIKey: JOOQDESTDDXJFW-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AhR in human recombinant HepG2-Lucia AhR cell incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.18, ALogP 4.31, HBA 3, HBD 0, PSA 30.19, QED 0.52
Compound (SMILES): Cc1cccc(NC(=O)Nc2cccc(Oc3ccc(N)nc3)c2)c1
InChIKey: JUHSKVAAJQBPOD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) assessed as inhibition rate
Measurement: IC50 = 271.8 nM (pChEMBL 6.570000171661377)
Descriptors: MW 334.38, ALogP 4.41, HBA 4, HBD 3, PSA 89.27, QED 0.66
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC[C@H]2CN(C)CCO2)cc1
InChIKey: WHWAJDOFPQIIGP-FXVJXKIMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-lle-Val-Gln-Lys (DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured by FRET assay
Measurement: IC50 = 2.25 nM (pChEMBL 8.649999618530273)
Descriptors: MW 563.72, ALogP 2.37, HBA 8, HBD 2, PSA 117.64, QED 0.38
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1ccc2[nH]c(=O)n(C)c(=O)c2c1
InChIKey: NNDJSRMSZJNJFC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated acetylated histone H4 peptide from human recombinant N-terminal GST-tagged BRD4 BD1 (49 to 170 residues) expressed in Escherichia coli expression system incubated for 30 mins by AlphaScreen assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 361.38, ALogP 1.04, HBA 6, HBD 2, PSA 110.26, QED 0.72
Compound (SMILES): COc1cc(-n2cc(-c3ccc4nc(N)nc(N)c4c3)nn2)cc(OC)c1OC
InChIKey: SWULRQWLALOGFO-UHFFFAOYSA-N
Target: Sequestosome-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13501
Assay: Binding affinity to P62 (unknown origin) by MST assay
Measurement: Kd = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 393.41, ALogP 2.07, HBA 10, HBD 2, PSA 136.22, QED 0.52
Compound (SMILES): COc1ccccc1C1NCCc2c1[nH]c1ccc(F)cc21.Cl
InChIKey: JBBDRQBAZICRDT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 296.35, ALogP 3.55, HBA 2, HBD 2, PSA 37.05, QED 0.76
Compound (SMILES): CC1(C)C(=O)N(c2ccc(N3CC(CNC4CCOCC4)C3)cc2)c2cc(Cl)ccc2-c2cc(Cl)cnc21
InChIKey: CNFLXTKKNVLRES-UHFFFAOYSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Antagonist activity against human PTHR1 expressed in CHO-K1 cells assessed as reduction in PTH induced cAMP level incubated for 30 mins in presence of IBMX by cAMP assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 551.52, ALogP 6.22, HBA 5, HBD 1, PSA 57.7, QED 0.41
Compound (SMILES): Cc1ncccc1-c1cc(Cn2ccn(C)c2=O)cc(C(=O)NCc2cc(Cl)cc(Cl)c2)c1
InChIKey: UAGMSQLTELEUSP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: Inhibition of MLL1 (unknown origin) histone methyltransferase activity
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 481.38, ALogP 4.84, HBA 5, HBD 1, PSA 68.92, QED 0.43
Compound (SMILES): COc1ccc(N(C)c2cc(C#N)nc3ccccc23)cc1/C=C/C(=O)NO
InChIKey: QHXOKFICRLZQNX-JXMROGBWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) measured by fluorometry assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 374.4, ALogP 3.4, HBA 6, HBD 2, PSA 98.48, QED 0.4
Compound (SMILES): CC(C)c1ccc(C(=O)N2CCN(CCC(=O)N(Cc3cccc(C(F)(F)F)c3)c3cn(C)c(=O)n(C)c3=O)CC2)cc1
InChIKey: SQMOQZDCIVMBQX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of recombinant human ALDH1A1 using propionaldehyde as a substrate incubated for 15 mins followed by substrate addition by fluorescence based spectrophotometric analysis
Measurement: IC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 599.65, ALogP 3.61, HBA 7, HBD 0, PSA 87.86, QED 0.4
Compound (SMILES): N#Cc1ccc2nc(-c3ccc(Br)cc3)[n+]([O-])n2c1
InChIKey: MYQNAOIKTNTEGP-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AhR in human recombinant HepG2-Lucia AhR cell incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 315.13, ALogP 2.27, HBA 4, HBD 0, PSA 68.03, QED 0.51
Compound (SMILES): Fc1ccc([SeH])cc1
InChIKey: VVMNEWGUEIWVGE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 175.06
Compound (SMILES): O=C(NS(=O)(=O)Cc1ccccc1)c1ccc2c(c1)N(CC1CCC1)C[C@H](c1ccc(Cl)cc1Cl)O2
InChIKey: HEKXNQLQQLOBSI-AREMUKBSSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of recombinant His6-tagged human MCL1 (171 to 327 residues) expressed in Escherichia coli and TAMRA labeled Bim BH3 peptide interaction using TAMRA-GWIAQELRRIGDEF as substrate and measured after 120 mins by FP assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 545.49, ALogP 5.99, HBA 5, HBD 1, PSA 75.71, QED 0.39
Compound (SMILES): Cn1c(Cn2ccc(C(F)(F)F)c(Oc3ccc(-c4cc(F)cc(C#N)c4)c(F)c3)c2=O)n[nH]c1=O
InChIKey: MXIDSHPEQVNADV-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
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 503.39, ALogP 3.95, HBA 7, HBD 1, PSA 105.7, QED 0.42
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)N[C@@H](CNC(=O)CCn1cnc2cc(Cl)c(Cl)cc2c1=O)c1cccc(-c2ccc(Cl)cc2)c1
InChIKey: ILELKUIEOXCUBY-YDZMPMGISA-N
Target: Threonine--tRNA ligase (SINGLE PROTEIN), Salmonella enterica
UniProt: A0A3F3IEK2
Assay: Inhibition of recombinant salmonella enterica threonyl-tRNA synthetase assessed as reduction in enzyme activity incubated for 20 min by Kinase Glo luminescence assay
Measurement: IC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 616.93, ALogP 4.1, HBA 7, HBD 4, PSA 139.34, QED 0.21
Compound (SMILES): COc1cc(CCC(=O)N2CCN(S(=O)(=O)c3cccc4cnccc34)CC2)ccc1O
InChIKey: JMVUENPSRJVKHW-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK-peptide as substrate incubated for 30 mins in presence of [gamma-33P]-ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.54, ALogP 2.41, HBA 6, HBD 1, PSA 100.04, QED 0.61
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(c1)OC1(CC1)C(=O)N2c1ccc(F)cc1
InChIKey: JTPJYSHKGSUFOC-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22199
Assay: Displacement of [3H]-aldosterone from rat mineralocorticoid receptor incubated overnight by liquid scintillation counting analysis
Measurement: Ki = 549 nM (pChEMBL 6.260000228881836)
Descriptors: MW 362.38, ALogP 2.79, HBA 4, HBD 1, PSA 75.71, QED 0.91
Compound (SMILES): O=C(Cn1c(=O)oc2ccccc21)N1CCC(Oc2nc3c(Cl)cccc3s2)CC1
InChIKey: OGXLUQJIJDNCDC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by Fluo-4AM staining based fluorescence assay
Measurement: IC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 443.91, ALogP 3.93, HBA 7, HBD 0, PSA 77.57, QED 0.48
Compound (SMILES): C[C@H](CCC(=O)NCCCCOc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2C3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: ADYBRUAJRVHBSG-NZJUFGDKSA-N
Target: Autotaxin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64610
Assay: Inhibition of rat ATX lysoPLD activity using LPC as substrate assessed as reduction in choline release measured after 60 mins by HVA fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 618.88, ALogP 5.02, HBA 6, HBD 4, PSA 138.95, QED 0.26
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(CCCCCCCCCC(=O)NCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2OC)ncc1Cl
InChIKey: HWKKMOMWTNYCDX-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of N-terminal DYKDDDD-tagged truncated FAK (376 to 1052 residues) (unknown origin) expressed in Sf21 insect cells using TK as substrate in presence of ATP measured after 50 mins by HTRF assay
Measurement: IC50 = 52.5 nM (pChEMBL 7.28000020980835)
Descriptors: MW 936.52, ALogP 5.86, HBA 14, HBD 6, PSA 219.33, QED 0.04
Compound (SMILES): Cl.Oc1ccc2[nH]c3c(c2c1)CCNC3C1CCCCC1
InChIKey: JVDOKIFUQMRXTB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 270.38, ALogP 3.64, HBA 2, HBD 3, PSA 48.05, QED 0.74
Compound (SMILES): C[C@@H]1CN2c3c(cc4c(N5CC[C@H](O)C5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)N1C#N
InChIKey: ISYAYBRFPPCIDX-KACXOKKCSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus ATTC 25923 DNA gyrase
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 497.49, ALogP 0.2, HBA 10, HBD 3, PSA 155.04, QED 0.37
Compound (SMILES): CCCCCCCCc1ccc(C(=O)Nc2cccc(O)c2C(=O)O)cc1
InChIKey: VRHRZVBXMNDQKQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Binding affinity to recombinant human N-terminal GST-tagged PLK1-PBD (367 to 603 end residue) expressed in Escherichia coli using MAGPMQS[pT]PLNGAKK as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 369.46, ALogP 5.25, HBA 3, HBD 3, PSA 86.63, QED 0.5
Compound (SMILES): O=C(O)c1ccc(N2CCN(c3cc(NCCP(=O)(O)O)c4c5c(onc35)-c3ccccc3C4=O)CC2)cc1
InChIKey: WQPSIVGIIYPJPA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) using biotin-labelled IRS-1 peptide as substrate incubated for 15 mins by ELISA based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 548.49, ALogP 3.65, HBA 8, HBD 4, PSA 156.44, QED 0.22
Compound (SMILES): C=CC(=O)N1CCC(CNc2ncnc3[nH]cc(C(=O)N4CCC(Oc5ccccc5)CC4)c23)CC1
InChIKey: UOVNENPPORSALZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) measured by ADP-Glo assay
Measurement: IC50 = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 488.59, ALogP 3.48, HBA 6, HBD 2, PSA 103.45, QED 0.49
Compound (SMILES): N[C@@H]1CCCN(c2nc(Nc3cccc(Cl)c3)nc3[nH]ccc23)C1
InChIKey: WBSJHGWZDXJNNU-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of human PAK4 assessed as enzymatic activity incubated for 20 mins by filter binding method
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 342.83, ALogP 3.28, HBA 5, HBD 3, PSA 82.86, QED 0.68
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(Cl)cc3)nc3c2cnn3C)n[nH]1
InChIKey: JBZNTTUVDTYGFM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of recombinant human PLK4 incubated for 60 mins by Lanthascreen Eu kinase binding assay
Measurement: IC50 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 368.83, ALogP 3.4, HBA 7, HBD 3, PSA 96.34, QED 0.5
Compound (SMILES): C#CCOC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@H]2S(=O)(=O)C1(C)C
InChIKey: MYQPMSRWHFUSDC-HLLBOEOZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 Main protease using ALNDFSNSGSDVLYQPPQTSITSAVLQ/SGFRKMAFPS-NH2 as substrate preincubated for 45 to 75 mins followed by substrate addition measured after 6 mins by SPE-MS inhibition assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 420.44, ALogP -0.53, HBA 7, HBD 1, PSA 119.08, QED 0.37
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCN(CCCN3CCOCC3)c3ccccc32)cc1)c1ccc(F)cc1
InChIKey: SQARGTVFGVLOFV-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of conivaptan-red from SNAP-tagged human V2 receptor expressed in HEK293 cells measured after 1 hr by HTRF assay
Measurement: Ki = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 516.62, ALogP 4.66, HBA 5, HBD 1, PSA 65.12, QED 0.5
Compound (SMILES): CCc1cccc2cc(/C=C/c3cccc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)c3)cnc12
InChIKey: DQWBPARJWRCCGY-ZHACJKMWSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET kinase using IGF1Rtide as substrate incubated for 40 mins and measured by ADP-Glo assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 558.65, ALogP 6.99, HBA 4, HBD 1, PSA 48.47, QED 0.27
Compound (SMILES): CC(C)[C@H](NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)NCCC(=O)N[C@@H](CCCn1cc(COc2ccc(/C=C/C3=[N+]4C(=Cc5ccc(-c6cccs6)n5[B-]4(F)F)C=C3)cc2)nn1)C(N)=O
InChIKey: MSIHJQCVCQZLHG-GIOGHQJGSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to NLuc-tagged human H1R expressed in HEK293T cells using NanoGlo as substrate preincubated for 2 hrs followed by substrate addition measured after 5 min by NanoBRET saturation binding assay
Measurement: Kd = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1280.28
Compound (SMILES): Nc1cccc(Cn2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1
InChIKey: QKGNQYUEILDOGP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated for 40 mins in the presence of ATP by scintillation based radiometric protein kinase assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 408.47, ALogP 4.5, HBA 7, HBD 2, PSA 104.87, QED 0.42
Compound (SMILES): Cc1nnc(-c2ccccc2Nc2nc(Nc3ccc(CN4CCN(C)CC4)cc3)ncc2Cl)o1
InChIKey: VPFLMEJRYUCLQM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human Axl using KKSRGDYMTMQIG as substrate incubated for 40 mins in the presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 491, ALogP 4.72, HBA 9, HBD 2, PSA 95.24, QED 0.38
Compound (SMILES): Cl.Oc1ccc2[nH]c3c(c2c1)CCNC3c1ccccc1C(F)(F)F
InChIKey: BVXWKUHLWPQAJS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 332.32, ALogP 4.13, HBA 2, HBD 3, PSA 48.05, QED 0.63
Compound (SMILES): CC(C)[C@@H]1C2=C(Oc3cc(O)c4c(c31)OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]4C(C)C)C(C)(C)C(=O)C(C)(C)C2=O
InChIKey: MIQPMWFBOGXIFA-MOPGFXCFSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of N-terminal His-tagged human TDP2 expressed in Escherichia coli BL21 using 4-nitrophenyl phenylphosphonate as substrate incubated for 60 mins by EDTA based chromogenic assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 562.7, ALogP 6.57, HBA 7, HBD 1, PSA 106.97, QED 0.41
Compound (SMILES): Fc1cnc(Nc2ccc(N3CCNCC3)cn2)nc1-c1ccc2c(c1)OCCO2
InChIKey: XRAHIDZAOGSWBC-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/cyclin-D1 (unknown origin) in presence of ATP by time resolved-FRET assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 408.44, ALogP 2.6, HBA 8, HBD 2, PSA 84.43, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc(F)c1F)B(O)O
InChIKey: JBYSVYLKZYAPFV-ROUUACIJSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated for 1 hr followed by nigericin stimulation and measured after 1 hr by ELISA
Measurement: IC50 = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 418.25
Compound (SMILES): COc1ccc2ncc(F)c(C(O)CCN3CCN(CCSc4cccs4)C[C@@H]3C(=O)O)c2c1
InChIKey: PKZBREHTLLHYNB-VQCQRNETSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by fluorescence polarization assay
Measurement: EC50 < 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 505.64, ALogP 3.73, HBA 8, HBD 2, PSA 86.13, QED 0.4
Compound (SMILES): O=C(N1CCC(c2cccc(Cl)c2)C1)C1(c2ccc(Cl)cc2)CC1
InChIKey: OVWWYOWSJCPFAM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 360.28, ALogP 5.04, HBA 1, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): CC(C)[C@H](NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)NCCC(=O)N[C@@H](CCCCNC(=O)CCCCCNC(=O)COc1ccc(/C=C/C2=[N+]3C(=Cc4ccc(-c5cccs5)n4[B-]3(F)F)C=C2)cc1)C(N)=O
InChIKey: BVCGKDIOBRLBMW-NQWWTRHBSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to NLuc-tagged human H1R expressed in HEK293T cells using NanoGlo as substrate preincubated for 2 hrs followed by substrate addition measured after 5 min by NanoBRET saturation binding assay
Measurement: Kd = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 1383.44
Compound (SMILES): N[C@H]1CC[C@H](Nc2nc(Nc3cccc(Cl)c3)nc3[nH]ccc23)CC1
InChIKey: CJLQQZSGCYBOSS-JOCQHMNTSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of human PAK4 assessed as enzymatic activity incubated for 20 mins by filter binding method
Measurement: IC50 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 356.86, ALogP 4.04, HBA 5, HBD 4, PSA 91.65, QED 0.57
Compound (SMILES): CCC(=O)c1cc(C)c(-c2ncn(C)c2-c2ccc(C#N)c3ccccc23)c(C)c1
InChIKey: MFAHXUNMXPNXJC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Binding affinity to N-terminal His6/Sumo-tagged NSD2 PWWP1 domain (211 to 350 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using ATKAARKSAPATGGV-Lys (me)2-KPHRYRPG polypeptide as substrate incubated for 3 hrs by HTRF assay
Measurement: IC50 > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 393.49, ALogP 5.99, HBA 4, HBD 0, PSA 58.68, QED 0.4
Compound (SMILES): Cn1cc2cc(-n3cc4ccc(CCC(F)(F)F)nc4c(-c4ccc(Cl)cc4)c3=O)ccc2n1
InChIKey: MXTGLPNPSPRGMQ-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MT2A in MTAP-null human HCT-116 cells after 72 hrs by LC-MS/MS analysis
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 482.89, ALogP 6.09, HBA 5, HBD 0, PSA 52.71, QED 0.31
Compound (SMILES): O=C(N[C@H]1CCCNC1)c1cccc(Nc2ncc(Cl)c(NCc3cccc(F)c3)n2)c1
InChIKey: DUAIEVYTIKHMGW-IBGZPJMESA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TRKB (unknown origin) incubated for 40 mins in presence of ATP by HTRF assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 454.94, ALogP 4.11, HBA 6, HBD 4, PSA 90.97, QED 0.43
Compound (SMILES): NCc1nc(-c2ccco2)c2ccccc2n1
InChIKey: SERTXORUCWKBJY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membrane incubated for 1 hr by microplate beta scintillation counting based radioligand inhibition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 225.25, ALogP 2.35, HBA 4, HBD 1, PSA 64.94, QED 0.73
Compound (SMILES): CCC[C@H]1N(C(=O)c2c(C(F)(F)F)ccnc2OCCO)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2OCCO)CC1
InChIKey: QJRIAIJRBLHUCI-SYBRLPANSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using testosterone as substrate in presence of NADPH
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 774.78, ALogP 5.49, HBA 10, HBD 2, PSA 124.9, QED 0.22
Compound (SMILES): Cc1c(Cl)cccc1Nc1ccccc1C(=O)Nc1ccc(N2CCN(C(C)C)CC2)cc1
InChIKey: GHOOFXWDECJQKQ-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00403
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 463.03, ALogP 6.17, HBA 4, HBD 2, PSA 47.61, QED 0.46
Compound (SMILES): CC(C)[C@@H]1C2=C(Oc3c1c(OCc1ccccc1)cc1c3[C@@H](C(C)C)C3=C(O1)C(C)(C)C(=O)C(C)(C)C3=O)C(C)(C)C(=O)C(C)(C)C2=O
InChIKey: XCHJPJKVWDLXLZ-IZZNHLLZSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of N-terminal His-tagged human TDP2 expressed in Escherichia coli BL21 using 4-nitrophenyl phenylphosphonate as substrate incubated for 60 mins by EDTA based chromogenic assay
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 652.83, ALogP 8.45, HBA 7, HBD 0, PSA 95.97, QED 0.3
Compound (SMILES): COCCO[C@H]1CC[C@H](NC(=O)c2cc(-c3cncs3)cn3ccnc23)CC1
InChIKey: UKEAHMXIYSWXGE-WKILWMFISA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human his tagged CD38 using N6-etheno-NAD as substrate by fluorescence microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.5, ALogP 3.16, HBA 7, HBD 1, PSA 77.75, QED 0.62
Compound (SMILES): CC(C)(O)c1ccc(N2Cc3c(ccnc3-c3ccccc3OCC(F)(F)F)C2=O)cc1
InChIKey: ZJPRHECZJLPOIQ-UHFFFAOYSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of human GCS using C8-ceramide and UDP-glucose as substrate incubated for 1 hrs by Rapidfire mass spectrometric analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 442.44, ALogP 5.08, HBA 4, HBD 1, PSA 62.66, QED 0.6
Compound (SMILES): NS(=O)(=O)OC[C@@H]1C[C@@H](n2nnc3c(Nc4cnc5ccccn45)ncnc32)C[C@@H]1O
InChIKey: DCRPSRMMMSMTNJ-TUAOUCFPSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of NAE (unknown origin) mediated neddylation assessed as decrease in NEDD8-Ubcl2 adduct formation incubated for 2 hrs in presence of L-glutathione and ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.47, ALogP 0.14, HBA 12, HBD 3, PSA 175.44, QED 0.37
Compound (SMILES): O=C(/C=C/C1CCN(Cc2ccccc2)CC1)NO
InChIKey: VNGOZVZZWPXUPI-VOTSOKGWSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Danio rerio
UniProt: F1QCV2
Assay: Inhibition of zebra fish HDAC10 using Ac-spermidine-AMC as substrate incubated for 25 mins and measured by fluorescence assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 260.34, ALogP 1.96, HBA 3, HBD 2, PSA 52.57, QED 0.49
Compound (SMILES): O=C1N[C@](c2cccc(Nc3ccc(F)cc3)n2)(c2cccc(Nc3ccc(F)c(F)c3)n2)CC(O)=C1Sc1ccccc1Cl
InChIKey: KNJPZDROPSTADZ-MGBGTMOVSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA (unknown origin)
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 646.09, ALogP 8.36, HBA 7, HBD 4, PSA 99.17, QED 0.13
Compound (SMILES): O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1ccc(NC2CC(F)(F)C2)c2nonc12
InChIKey: IZHOJKSYIADPGG-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in PMA differentiated LPS-primed human THP-1 cells assessed as reduction in nigericin-induced IL-1beta level pretreated for 2 hrs followed by nigericin addition and measured after 30 mins by ELISA
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 503.53, ALogP 3.92, HBA 7, HBD 3, PSA 126.22, QED 0.48
Compound (SMILES): CC(C)c1cc(C(=O)N2CC[C@@H](NC(=O)NC3CCCCC3)C2)n[nH]1
InChIKey: FHNXXFIGQGEWNW-CQSZACIVSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin) incubated for 30 mins by HRTF assay
Measurement: IC50 = 712 nM (pChEMBL 6.150000095367432)
Descriptors: MW 347.46, ALogP 2.38, HBA 3, HBD 3, PSA 90.12, QED 0.78