lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1cc(C#N)cc(F)c1N(C)c1cc2c(ncn2C)c(NC(=O)[C@@H]2C[C@@H]2F)n1
InChIKey: JFXPSOZCRCCEKH-KGLIPLIRSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (866 to 1154 residues) using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 410.43, ALogP 3.61, HBA 6, HBD 1, PSA 86.84, QED 0.69
Compound (SMILES): CC(C)N1c2cc(Nc3nccc(-c4cc[nH]n4)n3)ccc2N(C)C(=O)[C@H]1C
InChIKey: FNWVRUZLPQXDJD-CYBMUJFWSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 2 to 4 hrs under dark condition by FP assay
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 377.45, ALogP 3.19, HBA 6, HBD 2, PSA 90.04, QED 0.73
Compound (SMILES): COc1ccc(-c2nc3cnc(NCC(F)(F)F)nc3n(-c3ccc(C(F)(F)F)cc3)c2=O)cc1
InChIKey: FVPKWLGWKAJWCL-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) using L-methionine and ATP as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins by kinase-glo max reagent based microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 495.38, ALogP 4.84, HBA 7, HBD 1, PSA 81.93, QED 0.4
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(Oc4nc(F)ccc4F)c(F)cc3F)n(-c3ccncn3)c2C1
InChIKey: FTNSMOKGFFLCIJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insSVD mutant (unknown origin) expressed in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 482.4, ALogP 4.1, HBA 7, HBD 0, PSA 86.03, QED 0.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: BSGQMZOJBHJMGF-XWEOTMIPSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of rat alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current by two electrode voltage-clamp assay
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 1718.98
Compound (SMILES): O=C(O)[C@H](c1cccc(C2CC2)c1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: XHRMCYZBMRTXMM-RPBOFIJWSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta6 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 449.6, ALogP 4.56, HBA 5, HBD 2, PSA 74.69, QED 0.52
Compound (SMILES): Cc1cccc2c(C[C@@H]3NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)SSC(C)(C)[C@@H](C(=O)N[C@@H](Cc4ccc(OCCN)cc4)C(=O)N[C@@H](Cc4ccc5ccccc5c4)C(=O)NC4(C(=O)N[C@@H](CCC(=O)N(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc5cccnc5)C(=O)N(C)CC(N)=O)CCOCC4)NC(=O)[C@H](CCC(=O)N(C)C)NC3=O)c[nH]c12
InChIKey: JBOXGAQNBQJJRW-JHSXHYRRSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Binding affinity to Interleukin-23 receptor in HEK293 cells transfected with firefly luciferase reporter incubated for 5 hrs by luminescence based analysis
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 1965.21
Compound (SMILES): O=C(CCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)Nc1nccs1
InChIKey: INVKBOWRPAQXDO-UHFFFAOYSA-O
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Inhibition of TRAP1 (unknown origin) assessed as inhibition of 8-[methyl-[2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.1(5,9).0(2,17).0(4,15).0(23,27.)0(13,28)]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]amino]octyl-triphenyl-phosphonium binding incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 14070 nM (pChEMBL 4.849999904632568)
Descriptors: MW 529.71, ALogP 7.59, HBA 3, HBD 1, PSA 41.99, QED 0.13
Compound (SMILES): CCNNC(=O)c1ccc(CNC(=O)c2ccc(OCc3cn(CCOCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)nn3)cc2)cc1
InChIKey: JGIREPPAQUZWMG-IVGYTVCNSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal 6His/FLAG tagged human recombinant HDAC1 (1 to 482 residues) extracted from sf9 cells using Z-Lys(Ac)-AMC as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 923.11, ALogP 3.69, HBA 14, HBD 6, PSA 231.03, QED 0.05
Compound (SMILES): OCCOCCNc1cc(-c2ccccc2)nc2c(-c3ccc(OC(F)(F)F)cc3)cnn12
InChIKey: JIBJJGMIISCGCH-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AHR receptor in human Huh-7 cells transfected with CYP1A1 regulated luciferase reporter gene assessed as inhibition of TCDD-induced receptor activation incubated for 20 hrs by dual luciferase assay
Measurement: IC50 = 727 nM (pChEMBL 6.139999866485596)
Descriptors: MW 458.44, ALogP 4.38, HBA 7, HBD 2, PSA 80.91, QED 0.36
Compound (SMILES): CC(C)(C)CN(c1nc(Cl)ncc1[N+](=O)[O-])C1CCS(=O)(=O)C1
InChIKey: FDTNEVLKLGWAGU-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 extracted from Escherichia coli BL21 (DE3) cells using TAMRA labelled Bth-(D-Thr(PO3H2))-Pip-Nal-NH2 peptide probe as substrate by fluorescence polarization assay
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 362.84, ALogP 2.08, HBA 7, HBD 0, PSA 106.3, QED 0.46
Compound (SMILES): CCCc1nc(N)nc(N)c1OCCCOc1ccccc1CCC(=O)O
InChIKey: XGLQMBILLYNVQT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR using 7, 8 dihydrofolate as substrate incubated for 1 hr by plate reader assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 374.44, ALogP 2.46, HBA 7, HBD 3, PSA 133.58, QED 0.51
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(/N=N/c3ccccc3NC(=O)c3ccc(C(C)(C)C)cc3)cc1)CC2
InChIKey: CZBJKYSSCJHONS-YMZYAJTMSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human K562/A02 cells over expressing P-gp assessed as reversal of multi-drug resistance by measuring ADR IC50 measured after 72 hrs by CCK-8 assay
Measurement: IC50 = 105.2 nM (pChEMBL 6.980000019073486)
Descriptors: MW 576.74, ALogP 8.27, HBA 6, HBD 1, PSA 75.52, QED 0.2
Compound (SMILES): COc1cc(-c2nccc(N3CCN(C(=O)CCC(=O)Nc4ccc5nc(C)cc(N)c5c4)CC3)n2)cc(OC)c1OC
InChIKey: WPFOQUAQQMYYEG-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NVM4
Assay: Inhibition of N-terminal FLAG-tagged recombinant human PRMT7 extracted from baculovirus infected Sf9 cells using Histone H4 (1 to 21) peptide as substrate preincubated for 15 mins followed by [3H]-SAM and substrate addition and measured after 180 mins by microplate counter analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 585.67, ALogP 3.68, HBA 10, HBD 2, PSA 145.03, QED 0.3
Compound (SMILES): O=C(O)CNC(=O)c1ncc(-c2cc(-c3cc(Br)cc(C(F)(F)F)c3)no2)cc1O
InChIKey: KNIHHGJUTXUHJE-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Binding affinity to PHD2 (181 to 462 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 8121 nM (pChEMBL 5.090000152587891)
Descriptors: MW 486.2, ALogP 3.7, HBA 6, HBD 3, PSA 125.55, QED 0.5
Compound (SMILES): Cc1c(-c2ccc3c(c2)OCCO3)cccc1[C@H]1C[C@@H]1c1cc(OCc2cccc(C#N)c2)c(CN[C@@H](C)C(=O)O)cc1Cl
InChIKey: HPTPFIBNBMFZDX-KBTGMKBMSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 579 nM (pChEMBL 6.239999771118164)
Descriptors: MW 609.12, ALogP 7.37, HBA 6, HBD 2, PSA 100.81, QED 0.19
Compound (SMILES): CN(C(=O)N[C@@H]1COCC1(F)F)[C@@H](COc1ccccc1)c1ccncc1
InChIKey: NKIHJUZXUPISKA-DLBZAZTESA-N
Target: NAD(+) hydrolase SARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6SZW1
Assay: Inhibition of human SARM1 extracted from HEK293 cell lysate in presence of NAD by biochemical (Fluorescence Readout) assay
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 377.39, ALogP 2.88, HBA 4, HBD 1, PSA 63.69, QED 0.84
Compound (SMILES): Cc1ccccc1-c1csc(-c2cccc(NC(=O)C3CCN(S(=O)(=O)c4ccccc4Cl)CC3)c2)n1
InChIKey: YRBHYEMQCWLHAI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH using CMNPC as substrate by microplate reader analysis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 552.12, ALogP 6.48, HBA 5, HBD 1, PSA 79.37, QED 0.3
Compound (SMILES): Cc1ccc2cc(C3CC(c4ccc(C(C)(C)C)cc4)=NN3C(=O)CCC(=O)O)c(Cl)nc2c1
InChIKey: BVCXTLYQNCFRAH-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6R expressed in CHO cells assessed as inhibition of UDP sodium salt-induced Ca2+ level by FLIPR calcium 6 assay
Measurement: IC50 = 69.4 nM (pChEMBL 7.159999847412109)
Descriptors: MW 477.99, ALogP 6.04, HBA 4, HBD 1, PSA 82.86, QED 0.45
Compound (SMILES): Oc1cccc(NC(=S)c2ccc(O)c(O)c2)c1
InChIKey: XOIKZYPGBVJRHS-UHFFFAOYSA-N
Target: Arginase-1 (SINGLE PROTEIN), Bos taurus
UniProt: Q2KJ64
Assay: Inhibition of bovine Arg-1 using L-ARG as substrate incubated for 60 mins by OPA colorimetric analysis
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 261.3, ALogP 2.59, HBA 4, HBD 4, PSA 72.72, QED 0.49
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CN)c1c[nH]c2ccc(OC)cc12)c1nc(-c2ccc3c(c2)OCO3)c[nH]1
InChIKey: AQJHSOBJJZHDTG-KNQAVFIVSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) incubated for 30 mins by ALIS assay
Measurement: IC50 = 93.8 nM (pChEMBL 7.03000020980835)
Descriptors: MW 489.58, ALogP 4.39, HBA 6, HBD 4, PSA 127.28, QED 0.26
Compound (SMILES): C[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)C3CC(F)(F)C3)cn2)nnn1C)c1cc(F)cnc1F
InChIKey: GFFWNQFITXLJMS-SNVBAGLBSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPA1 receptor in serum starved human TWNT-4 cells assessed as nuclear translocation pre-incubated for 1 hr followed by LPA stimulation and measured after 30 min by MRTF-A assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 493.42, ALogP 3.84, HBA 8, HBD 2, PSA 123.92, QED 0.39
Compound (SMILES): CC(=O)Nc1nc(OCc2ccc(C(F)(F)F)cc2)ccc1N
InChIKey: DQNMHIDMIIWCHC-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Agonist activity at human KCNQ2/3 transfected in human HEK293 cells incubated for 30 mins by fluorimetric assay
Measurement: EC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 325.29, ALogP 3.22, HBA 4, HBD 2, PSA 77.24, QED 0.9
Compound (SMILES): CNS(=O)(=O)c1ccc(CN2CCC(Nc3ncc(CO)c(Oc4c(C)cc(-c5ccncc5)cc4C)n3)CC2)cc1
InChIKey: MXXJOJUFDDHWQV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wildtype recombinant HIV-1 Reverse transcriptase incubated for 40 mins by spectrofluorometric analysis
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 588.73, ALogP 4.42, HBA 9, HBD 3, PSA 129.57, QED 0.25
Compound (SMILES): COc1cccc(CNC(=O)c2c(C)cc(N3C[C@@H]4C[C@H]3CO4)nc2OC(C)C)c1
InChIKey: YTRRVMRWZXCNKY-HKUYNNGSSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Induction of Kv7.2/3 (unknown origin) channel opening overexpressed in HEK293 cells by FLIPR potassium assay
Measurement: EC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 411.5, ALogP 3.09, HBA 6, HBD 1, PSA 72.92, QED 0.75
Compound (SMILES): Cc1ccc(N2C(=O)C(Cl)=C(Nc3ccccc3C(=O)O)C2=O)cc1Br
InChIKey: NVIDFBNTLGLZND-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (unknown origin) using 5'-ATTGTCA(m6A)CAGCAGA-FAM-3' as substrate measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 32900 nM (pChEMBL 4.480000019073486)
Descriptors: MW 435.66, ALogP 3.89, HBA 4, HBD 2, PSA 86.71, QED 0.71
Compound (SMILES): CC(F)CNCCCCN.Cl.Cl
InChIKey: GQLJIPPKKPDBBO-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA-IV-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 148.22, ALogP 0.67, HBA 2, HBD 2, PSA 38.05, QED 0.54
Compound (SMILES): CN(C)c1ccc(N2CCN(C(=O)c3cccc4ccccc34)CC2)cc1
InChIKey: XMPWNVAQJUKWSO-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL overexpressing HEK293T cell membrane using 4-NPA as substrate preincubated for 30 mins followed by substrate addition and measured every 1 min for 30 mins by absorption based analysis
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 359.47, ALogP 3.87, HBA 3, HBD 0, PSA 26.79, QED 0.71
Compound (SMILES): Cc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C4CCOCC4)nc3c2)cnc1N
InChIKey: MQYLPYWXKNGNJQ-YCRPNKLZSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells assessed as decrease in SDMA level incubated for 24 hrs by ICW assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 493.63, ALogP 4.41, HBA 7, HBD 2, PSA 110.44, QED 0.52
Compound (SMILES): Cn1cc(Nc2ncc(C3CN(c4nc(-c5ccccc5)co4)C3)nc2C(N)=O)cn1
InChIKey: XNPDFVULPNPRLS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of N-terminal GST-fused recombinant human MER (528 to 999 residues) extracted from baculovirus expression system preincubated for 30 mins followed by substrate/ATP addition measured after 60 mins by HTRF analysis
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 416.45, ALogP 2.31, HBA 9, HBD 2, PSA 127.99, QED 0.49
Compound (SMILES): CCc1cc(C#N)cc(F)c1N(C)c1cc2c(ncn2C)c(NC(=O)[C@H]2C[C@H]2F)n1
InChIKey: JFXPSOZCRCCEKH-UONOGXRCSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (866 to 1154 residues) using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 410.43, ALogP 3.61, HBA 6, HBD 1, PSA 86.84, QED 0.69
Compound (SMILES): Cc1cncc(-n2c(=O)[nH]/c(=N\c3cc4cn(C)nc4cc3Cl)n(Cc3cc(Cl)c(F)cc3Oc3ccc(C#N)c(F)c3)c2=O)c1
InChIKey: FGMKUUZUTFIXCA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 = 8751 nM (pChEMBL 5.059999942779541)
Descriptors: MW 661.46, ALogP 5.45, HBA 10, HBD 1, PSA 135.88, QED 0.25
Compound (SMILES): O=C(NO)c1cccc2[nH]c(C#Cc3ccc(Cl)cc3)cc12
InChIKey: PMRFEPUTSJVQIO-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of full length human recombinant HDAC11 (1 to 347 end residues) expressed in Sf9 cells using AcetylETDKmyr-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 30 mins by fluorescence analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 310.74, ALogP 3.34, HBA 2, HBD 3, PSA 65.12, QED 0.37
Compound (SMILES): O=C(c1c(-c2ccc(O)cc2)sc2cc(O)ccc12)C1CCCC1
InChIKey: OKICETCVEMQBIM-UHFFFAOYSA-N
Target: Phenazine biosynthesis protein PhzB 2 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q02L47
Assay: Inhibition of PhzB in Pseudomonas aeruginosa PA14 assessed as reduction in pyocyanin production by absorbance based analysis
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 338.43, ALogP 5.35, HBA 4, HBD 2, PSA 57.53, QED 0.63
Compound (SMILES): CSCC[C@H](NC(=O)c1ccn(S(=O)(=O)C(C)C)c1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: NFLGCKHAJJOCHT-SFHVURJKSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of full length C-terminal his6/FLAG-tagged BRM (unknown origin) (1 to 1590 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 506.68, ALogP 3.69, HBA 8, HBD 2, PSA 110.16, QED 0.43
Compound (SMILES): O=C(O)c1cnc(-c2ccc(OCC3CC3)cc2)s1
InChIKey: YGHWFCIAOWFSLQ-UHFFFAOYSA-N
Target: RISC-loading complex subunit TARBP2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15633
Assay: Inhibition of TRBP in human HeLa cells transfected with pCIneo-luciferase microRNA-21 by measuring effective concentration in inhibition of microRNA-21 biogenesis by luciferase reporter assay
Measurement: EC50 = 41.15 nM (pChEMBL 7.389999866485596)
Descriptors: MW 275.33, ALogP 3.3, HBA 4, HBD 1, PSA 59.42, QED 0.91
Compound (SMILES): COc1ccc2cc(-c3ccc(Cc4sc5c(c4C(=O)NCc4ccc(C(=O)O)cc4)CCOC5)cc3F)ccc2c1
InChIKey: FONDHBHUWULGAU-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at EP2 receptor (unknown origin) expressed in HEK293 cells preincubated for 30 mins followed by PGE2 stimulation by GloSensor cAMP assay
Measurement: IC50 = 336.55 nM (pChEMBL 6.46999979019165)
Descriptors: MW 581.67, ALogP 7.01, HBA 5, HBD 2, PSA 84.86, QED 0.21
Compound (SMILES): CC(C)Cn1c(SCC(=O)Nc2ccc(Cl)cc2)nc2scc(-c3ccc(F)cc3)c2c1=O
InChIKey: GQSZUBJWNPACPP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma-induced human HeLa cells incubated for 48 hrs by absorbance based assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 502.04, ALogP 6.3, HBA 6, HBD 1, PSA 63.99, QED 0.24
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(-c4cncs4)c(-c4cc5ccccc5o4)n3)cc2)CC1
InChIKey: FHVCWNIFXNCLRJ-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of Wee-1 (unknown origin) using Poly-Lys Tyr as substrate incubated for 60 mins in presence of ATP by ADP-Glo Kinase assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 468.59, ALogP 5.51, HBA 8, HBD 1, PSA 70.32, QED 0.36
Compound (SMILES): CCCCC#Cc1nc(N)c2ncn([C@@H]3CC[C@@H](O)[C@H]3O)c2n1
InChIKey: QTSTYXDHGARWLY-GYSYKLTISA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human A2AAR extracted from human HeLa cell membrane assessed as inhibition constant incubated for 30 mins by beta scintillation counter analysis
Measurement: Ki = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 315.38, ALogP 1.01, HBA 7, HBD 3, PSA 110.08, QED 0.58
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cccc(-c2cnn(C)c2)c1)c1ccc(F)cc1Cl
InChIKey: OOMXBVDGDITGRT-AFWMWARPSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluormone ES2 from full length human estrogen receptor alpha incubated for 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 132.1 nM (pChEMBL 6.880000114440918)
Descriptors: MW 486.97, ALogP 7.35, HBA 3, HBD 1, PSA 55.12, QED 0.22
Compound (SMILES): O=C(c1cnn2c(C(F)F)cc(C3CCCCC3)nc12)N1C[C@H]2CCCC[C@H]2C1
InChIKey: GZPDEQAVAJRZEB-IYBDPMFKSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of human TLR4 in LPS-stimulated HEK-Blue hTLR4 cells assessed as reduction in SEAP activity incubated for 24 hrs by microplate reader assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 402.49, ALogP 4.98, HBA 4, HBD 0, PSA 50.5, QED 0.73
Compound (SMILES): Cn1ccc2c(=O)n(CC3(O)CCN(C(=O)[C@@H]4CCN(Cc5ccccc5)C[C@H]4c4ccccc4)CC3)cnc21
InChIKey: OIXNAXZORRLJFL-IAPPQJPRSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of N-terminal double his-tagged catalytic domain human USP7 (208 to 560 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 30 mins followed by substrate addition by FLINT assay
Measurement: Ki = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 539.68, ALogP 3.39, HBA 7, HBD 1, PSA 83.6, QED 0.41
Compound (SMILES): CC(C)N1c2cc(Nc3nccc(Nc4nn(C)c5ncccc45)n3)ccc2N(C)C(=O)[C@H]1C
InChIKey: CBWUGGHSTAOTRB-OAHLLOKOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (44 to 168 residues) (unknown origin) extracted from Escherichia coli BL21 (D3) codon plus RIL cells incubated for 4 hrs by fluorescence anisotropy
Measurement: IC50 = 24.09 nM (pChEMBL 7.619999885559082)
Descriptors: MW 457.54, ALogP 3.83, HBA 9, HBD 2, PSA 104.1, QED 0.47
Compound (SMILES): Cc1ccc(OCCN(C)C)cc1C(=O)N[C@H](C)c1cc(-c2cnn(CCO)c2)cc(-c2cnn(CCN(C)C)c2)c1
InChIKey: JZRMNYIUWCHFMY-XMMPIXPASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease using Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by by FRET based enzymatic assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 573.74, ALogP 3.71, HBA 9, HBD 2, PSA 100.68, QED 0.24
Compound (SMILES): CCCCC1OC(=O)c2cc(NCc3cccc(CNC(C)=N)c3)ccc21
InChIKey: APGDMVQLMOYVGT-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of iNOS (unknown origin) assessed as nitric oxide production at 1 uM by hemoglobin capture assay
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 365.48, ALogP 4.79, HBA 4, HBD 3, PSA 74.21, QED 0.36
Compound (SMILES): O=C(O)[C@H](c1cc(F)ccc1[C@@H]1CCCCO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: MWFFPXLWFCYACI-NPAAKHOSSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta6 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 511.64, ALogP 5.06, HBA 6, HBD 2, PSA 83.92, QED 0.43
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)c2ccc(NC(=O)CN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)cc2)c1
InChIKey: PKGWNJDAHQMAKC-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 prior to assay by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 6210 nM (pChEMBL 5.210000038146973)
Descriptors: MW 662.7, ALogP 2.83, HBA 9, HBD 4, PSA 184.14, QED 0.21
Compound (SMILES): COc1ccc(-c2cnn3c(NCCCn4ccnc4)c(C)c(C)nc23)cc1
InChIKey: OCTVZERTHAUBJG-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AHR receptor in human Huh-7 cells transfected with CYP1A1 regulated luciferase reporter gene assessed as inhibition of TCDD-induced receptor activation incubated for 20 hrs by dual luciferase assay
Measurement: IC50 = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 376.46, ALogP 3.72, HBA 7, HBD 1, PSA 69.27, QED 0.5
Compound (SMILES): CCC(c1cn(-c2ccccc2C(=O)OC)nn1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc1=O
InChIKey: DAXLBMQYTWSRIK-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human Factor XIa using Boc-Glu(OBzl)-Ala-Arg-AMC assessed as AMC release preincubated for 15 mins followed by substrate addition and measured after 10 mins by microplate fluorescence reader analysis
Measurement: IC50 = 1961 nM (pChEMBL 5.710000038146973)
Descriptors: MW 580.43, ALogP 4.78, HBA 11, HBD 0, PSA 118.95, QED 0.24
Compound (SMILES): C=CCN1C[C@H](C(=O)N[C@H](C)CC)C=C2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: YUNHMHWENAVBBW-AKCHCHLHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2A (unknown origin) expressed in PathHunter cells assessed as beta-arrestin recruitment incubated for 90 to 180 mins by microplate reader analysis
Measurement: EC50 = 1.71 nM (pChEMBL 8.770000457763672)
Descriptors: MW 349.48, ALogP 3.51, HBA 2, HBD 2, PSA 48.13, QED 0.81
Compound (SMILES): CC(C)C[C@H](NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CN1CCC(NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CC1)C(C)C)C(N)=O
InChIKey: FVXOTFZQNLDBMN-GGWHBPSJSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: Displacement of 125I- bombesin from GRPR in human PC-3 cells incubated for 45 mins by competitive binding based gamma counter analysis
Measurement: IC50 = 45.59 nM (pChEMBL 7.340000152587891)
Descriptors: MW 1639.92
Compound (SMILES): CC1(Cn2cc(-c3cccnc3-c3ccc4cccnc4c3)cn2)CCCC1
InChIKey: JERSWBUFWTUWHE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at human M4 receptor
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 368.48, ALogP 5.74, HBA 4, HBD 0, PSA 43.6, QED 0.46
Compound (SMILES): CC[C@@]12CC=C(C)C(C1)[C@H](c1ccnc3ccccc13)N2
InChIKey: LUSUPQQNEJIRSE-NGFYBIIMSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK293 cells assessed inhibition of epibatidine-induced calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR Calcium-6 assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 278.4, ALogP 4.38, HBA 2, HBD 1, PSA 24.92, QED 0.82
Compound (SMILES): Nc1c(Cl)cc(C(=O)NC2CCN(CCCC(=O)NCCOCCNC(=O)NCCOCCNC(=O)CCCN3CCC(NC(=O)c4cc(Cl)c(N)c5c4OCC5)CC3)CC2)c2c1CCO2
InChIKey: CGLJPZVDFFCLSY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at full-length human 5-HT4R stably expressed in HEK293 cells assessed as increase in intracellular cAMP level incubated for 30 mins under dark condition by reporter gene assay
Measurement: EC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 961.99, ALogP 2.24, HBA 13, HBD 8, PSA 252.97, QED 0.06
Compound (SMILES): Cc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C4CCN(C)CC4)nc3c2)cnc1N
InChIKey: IOOQUQCCJJYVFM-KSFYIVLOSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells assessed as decrease in SDMA level incubated for 24 hrs by ICW assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 506.68, ALogP 4.33, HBA 7, HBD 2, PSA 104.45, QED 0.51
Compound (SMILES): COC[C@H](NC(=O)c1cn(C(C)(C)C#N)cn1)C(=O)Nc1nc(-c2cccc(N3C[C@@H](C)O[C@@H](C)C3)n2)cs1
InChIKey: WKJZSNQKTRQBMM-QKLQHJQFSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of full length C-terminal his6/FLAG-tagged BRM (unknown origin) (1 to 1590 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 552.66, ALogP 2.66, HBA 11, HBD 2, PSA 147.29, QED 0.41
Compound (SMILES): O=C(NO)c1cnc(N2CCC(CNCc3nnnn3CCc3c[nH]c4ccccc34)CC2)nc1
InChIKey: TYDSGHAIXFCFMI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal His/FLAG-tagged recombinant full-length human HDAC1 (1 to 482 residues) extracted from baculovirus infected Sf9 insect cells using ZMAL (Z-Lys(Ac)-AMC as fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 476.55, ALogP 1.31, HBA 10, HBD 4, PSA 149.77, QED 0.21
Compound (SMILES): CCOC(=O)c1sc(Nc2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc2F)nc1C
InChIKey: XLYJCYQVXOBKDI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by Kinase-Glo assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 452.49, ALogP 2.69, HBA 10, HBD 3, PSA 149.19, QED 0.46
Compound (SMILES): CCC(=O)N1CCC(CNC(=O)Nc2ccc3c(c2)CN2CCc4cc(OC)c(OC)cc4C2C3)CC1
InChIKey: PGOUUBZLSBMUAC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of male C57BL/6J mouse brain sEH assessed as quantity of 14,15-DHET level measured after 15 mins incubation by HPLC-MS analysis
Measurement: IC50 = 18.83 nM (pChEMBL 7.71999979019165)
Descriptors: MW 506.65, ALogP 4.13, HBA 5, HBD 2, PSA 83.14, QED 0.62
Compound (SMILES): CCCCC(=O)N1CCC2(CC1)CCN(c1ccccc1-c1nnn[nH]1)C2
InChIKey: NHOOHHMUQBVSHS-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Agonist activity at human BLT2 expressed in CHO-K1 cells overexpressing GNA14 assessed as induction of IP-1 accumulation incubated for 90 mins by HTRF assay
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 368.49, ALogP 2.88, HBA 5, HBD 1, PSA 78.01, QED 0.88
Compound (SMILES): Oc1c(Br)cc(Br)cc1-c1cc(C(F)(F)F)no1
InChIKey: UPPPIWMLZRPTQQ-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD32 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: O53580
Assay: Uncompetitive inhibition of Mycobacterium tuberculosis H37Rv recombinant FadD32 assessed as inhibition constant in presence of lauric acid by Lineweaver-burk plot analysis
Measurement: Ki = 48100 nM (pChEMBL 4.320000171661377)
Descriptors: MW 386.95, ALogP 4.59, HBA 3, HBD 1, PSA 46.26, QED 0.78
Compound (SMILES): O=C(CCCCCCNC(=O)c1cc2cc(-c3cn[nH]c3)ccc2s1)NO
InChIKey: DLDQAAKTOFWXGE-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of N-terminal GST-tagged human recombinant ROCK1 (17 to 535 residues) expressed in baculovirus-infected Sf9 cells by HTRF KinEASE assay
Measurement: IC50 = 58.18 nM (pChEMBL 7.239999771118164)
Descriptors: MW 386.48, ALogP 3.48, HBA 5, HBD 4, PSA 107.11, QED 0.26
Compound (SMILES): O=C(O)CNC(=O)c1ncc(-c2cc(-c3ccc(C(F)(F)F)cc3)no2)cc1O
InChIKey: ATRKQGPHDVIRSC-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Binding affinity to PHD2 (181 to 462 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 407.3, ALogP 2.94, HBA 6, HBD 3, PSA 125.55, QED 0.59
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1ccc2c(c1)CN(C(=O)[C@@H](N)CO)C2.Cl
InChIKey: LEMFXPJYZASIQY-BQAIUKQQSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of PD-1/PD-L1 (unknown origin) by HTRF analysis
Measurement: IC50 = 94.8 nM (pChEMBL 7.019999980926514)
Descriptors: MW 372.47, ALogP 3.49, HBA 3, HBD 2, PSA 66.56, QED 0.74
Compound (SMILES): CC(=O)c1ccc(N2C(=O)C(Cl)=C(Nc3ccccc3C(=O)O)C2=O)cc1
InChIKey: GPMCOURNBRDPRF-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (unknown origin) using 5'-ATTGTCA(m6A)CAGCAGA-FAM-3' as substrate measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 34140 nM (pChEMBL 4.46999979019165)
Descriptors: MW 384.78, ALogP 3.02, HBA 5, HBD 2, PSA 103.78, QED 0.61
Compound (SMILES): N#Cc1ccc2ccc(=O)n(CCN3CCC(NCc4ccc5c(c4)NC(=O)CO5)CC3)c2c1
InChIKey: PCNTUFYBKGVYCO-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 457.53, ALogP 2.46, HBA 7, HBD 2, PSA 99.39, QED 0.59
Compound (SMILES): O=C(NC1COC1)c1ccc(-c2c(-c3ccc(F)cc3)ncn2C2CCCC2)o1
InChIKey: UMNAUANJIUITSK-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQI as substrate incubated for 40 mins in presence of Mg/ATP mix by scintillation counting analysis
Measurement: IC50 = 927.7 nM (pChEMBL 6.03000020980835)
Descriptors: MW 395.43, ALogP 4.19, HBA 5, HBD 1, PSA 69.29, QED 0.7
Compound (SMILES): CCCNC(=O)Nc1nc(C)c(-c2ccc(OC)c(S(=O)(=O)NCCNC(=O)OC(C)(C)C)c2)s1
InChIKey: JVTNYLCWMAPJIQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4KIII-beta (unknown origin)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 527.67, ALogP 3.46, HBA 8, HBD 4, PSA 147.75, QED 0.35
Compound (SMILES): O=[N+]([O-])c1ccc(NC(=S)Nc2ccc(Br)cc2)cc1
InChIKey: QRUABULORJPQHK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 3734 nM (pChEMBL 5.429999828338623)
Descriptors: MW 352.21, ALogP 4.17, HBA 3, HBD 2, PSA 67.2, QED 0.49
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(C(=O)Nc4ccccc4N)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: SOTNMJKIPDMBKB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 587.1, ALogP 5.88, HBA 6, HBD 4, PSA 116.72, QED 0.21
Compound (SMILES): O=C1c2ccccc2C(=O)N1CC(F)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: USFFSKHENBDSKK-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA-IV-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 407.38, ALogP 1.51, HBA 6, HBD 1, PSA 126.69, QED 0.42
Compound (SMILES): O=C(N[C@@H]1C[C@@H](c2ccccc2)N(CC(F)(F)F)C1=O)c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: IEGHYQRYKSAOEE-UMTXDNHDSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of 125I-hCGRP from human CLR/RAMP1 receptor expressed from HEK293 cell membrane coexpressing CLR/RAMP1 assessed as dissociation constant
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 520.51, ALogP 3.7, HBA 4, HBD 2, PSA 91.4, QED 0.55
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)CCN)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cc2ccccc2[nH]1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)C(C)C
InChIKey: MWTNOCLMLDGHQO-IIJHQOGRSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
Assay: Binding affinity to EphA4-LBD (unknown origin) assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 1510.76
Compound (SMILES): CSc1ccccc1Nc1nc(N2C[C@H]3CNC[C@H]3C2)ccc1C#N
InChIKey: AMSJKABJNYFHRZ-GASCZTMLSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of recombinant His-tagged human KHK-C using D-fructose as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 351.48, ALogP 3.07, HBA 6, HBD 2, PSA 63.98, QED 0.83
Compound (SMILES): CNc1cc(C(F)(F)F)c(C#N)c(Nc2ccccc2SC)n1
InChIKey: QGTKSRRITNVZMB-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of recombinant His-tagged human KHK-C using D-fructose as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 338.36, ALogP 4.48, HBA 5, HBD 2, PSA 60.74, QED 0.81
Compound (SMILES): Cn1ncc(CC(=O)N(C2CCCC2)C(C(=O)NC23CC(C)(C2)C3)c2ccccn2)c1-c1ccccc1
InChIKey: MBIQMGLJDHQCBM-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor expressed in HEK293 cells assessed as IP-1 accumulation incubated for 5.5 hrs by HTRF IP-one Gq detection assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 497.64, ALogP 4.6, HBA 5, HBD 1, PSA 80.12, QED 0.49
Compound (SMILES): CNC(=O)c1ccn2c(-c3cccc(N[C@H]4CNC[C@@H]4F)n3)cnc2c1
InChIKey: KSJNXKBKMYLRSO-JSGCOSHPSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK1 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 354.39, ALogP 1.48, HBA 6, HBD 3, PSA 83.35, QED 0.66
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(N3CCN(C4CCCCC4)CC3)cc2)S1
InChIKey: YMSGYPIAZGUMNW-JXAWBTAJSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using kynuramine as substrate by fluorometric assay
Measurement: IC50 = 3148 nM (pChEMBL 5.5)
Descriptors: MW 371.51, ALogP 3.47, HBA 5, HBD 1, PSA 52.65, QED 0.82
Compound (SMILES): Fc1ccc(Br)c(CNCCCCCCCCNc2ccnc3cc(Cl)ccc23)c1
InChIKey: ANFTUKNPTVHZEI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE by DTNB reagent based Ellman's method
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 492.86, ALogP 7.33, HBA 3, HBD 2, PSA 36.95, QED 0.26
Compound (SMILES): O=C(NCc1ccc(OC(F)F)cc1)Nc1ccc2c(c1)CN1CCc3cc4c(cc3C1C2)OCO4
InChIKey: VEJNWGADPREPSX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of male C57BL/6J mouse brain sEH assessed as quantity of 14,15-DHET level measured after 15 mins incubation by HPLC-MS analysis
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 493.51, ALogP 4.99, HBA 5, HBD 2, PSA 72.06, QED 0.52
Compound (SMILES): COc1ccc2c(c1)CCCN2C(=O)c1ccc(-n2cc(C(=O)O)cn2)nc1
InChIKey: VYKAKUPSSKPTOV-UHFFFAOYSA-N
Target: DNA oxidative demethylase ALKBH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6NS38
Assay: Inhibition of ALKBH2 (56 to 261 residues)(unknown origin) extracted from Escherichia coli BL21 (DE3) using 5'-GAAGACCT(1meA)GGCGTCC-3'/5'- CTGGGACGCCTAGGTCTTCACTG-3' as substrate incubated for 30 mins by FP assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 378.39, ALogP 2.57, HBA 6, HBD 1, PSA 97.55, QED 0.75
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@@](C)(CNC(=O)NCC6CCOCC6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: IEGBMEWRCVKPSV-UAWASVKFSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse cortex sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by UPLC-MS/MS analysis
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 582.91, ALogP 7.87, HBA 3, HBD 3, PSA 70.59, QED 0.3
Compound (SMILES): O=C(O)CCCN(c1cccc(F)c1)c1ccnc2ccc(C(F)(F)F)cc12
InChIKey: BVVDLPLAZBSEIX-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin) expressed in HEK293 cells using 14C-uric acid as substrate
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 392.35, ALogP 5.4, HBA 3, HBD 1, PSA 53.43, QED 0.57
Compound (SMILES): NC(=O)c1c[nH]c2ccc(Nc3cccc(C(=O)Nc4ccc5c(c4)OCCCO5)c3)cc12
InChIKey: OLVZJLWTWKYXAC-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin) using TK as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by HTRF method
Measurement: IC50 = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 442.48, ALogP 4.42, HBA 5, HBD 4, PSA 118.47, QED 0.36
Compound (SMILES): FC(F)(F)c1ccc2c(NCCCCCCCCNc3ccccc3)ccnc2c1
InChIKey: ASXFSKKZMLIPFF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Non-competitive inhibition of recombinant human AChE by DTNB reagent based Ellman's method
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 415.5, ALogP 7.12, HBA 3, HBD 2, PSA 36.95, QED 0.33
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)Nc2c[nH]c3ccc(F)cc23)cc1
InChIKey: OOFIEDWMMCTKTG-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of STING in human THP1-Dual cells transfected with HT-DNA /2',3'-cGAMP by luciferase based assay
Measurement: IC50 = 207.8 nM (pChEMBL 6.679999828338623)
Descriptors: MW 325.39, ALogP 5.25, HBA 1, HBD 3, PSA 56.92, QED 0.59
Compound (SMILES): O=C1N(c2ccns2)Cc2nc(-c3ccc(N4CC[C@@H](F)C4)nc3)nn21
InChIKey: XPJJGIQRCYQPQN-LLVKDONJSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Displacement of [3H]-alpha-synuclein from PD patient brain derived human alpha-synuclein assessed as inhibition constant by micro-radio binding competition assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 371.4, ALogP 2.33, HBA 8, HBD 0, PSA 80.04, QED 0.7
Compound (SMILES): COC1=C(N)C(=O)c2nc(-c3cnc(OC)nc3)ccc2C1=O
InChIKey: DGIJAPKTUJTCSD-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of TGase 2 (unknown origin) activity assessed as incorporation of BAPA into fibrinogen array measured after 30 mins based high-throughput on-chip TGase2 activity assay
Measurement: IC50 = 51870 nM (pChEMBL 4.289999961853027)
Descriptors: MW 312.29, ALogP 0.74, HBA 8, HBD 1, PSA 117.29, QED 0.88
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)c2cc3cc(Br)cc(OC)c3oc2=O)cc1
InChIKey: HWVIHRKLPAVDAJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Activation of wild type SHP1 (unknown origin) using DiFUMP as substrate by fluorescence based microplate reader analysis
Measurement: EC50 = 10330 nM (pChEMBL 4.989999771118164)
Descriptors: MW 516.39, ALogP 3.89, HBA 6, HBD 2, PSA 100.88, QED 0.42
Compound (SMILES): COc1ccc(-c2ccn[nH]2)cc1-n1cc(NS(=O)(=O)c2ccccc2OC)nn1
InChIKey: KDCBWBOMGIWTHN-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of KAT6A (unknown origin)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 426.46, ALogP 2.48, HBA 8, HBD 2, PSA 124.02, QED 0.47
Compound (SMILES): COc1cc(-c2cnc3[nH]cc(-c4csc(C)n4)c3c2)ccc1Cl
InChIKey: DBAQCXLUAVJMPA-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Displacement of 4X tracer 222 from AAK1 (unknown origin) incubated for 1 hr by LanthaScreen Europium Kinase Binding assay
Measurement: IC50 = 485.5 nM (pChEMBL 6.309999942779541)
Descriptors: MW 355.85, ALogP 5.32, HBA 4, HBD 1, PSA 50.8, QED 0.54
Compound (SMILES): FC(F)(F)c1ccc2c(NCCCCCCCCNc3ccncc3)ccnc2c1
InChIKey: HTANJUGIKMZLJF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Competitive inhibition of recombinant human BChE by DTNB reagent based Ellman's method
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 416.49, ALogP 6.51, HBA 4, HBD 2, PSA 49.84, QED 0.35
Compound (SMILES): Cc1ccc(-c2ccc(NC(=O)CBr)cc2)cc1N1CC(=O)NS1(=O)=O
InChIKey: MPFQRXHRPDVJAC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Reversible inhibition of human recombinant PTP1B catalytic domain (1 to 321 residues) transformed in Escherichia coli BL21 (DE3) measured for 1 hr by fluorescence based analysis
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 438.3, ALogP 2.18, HBA 4, HBD 2, PSA 95.58, QED 0.72
Compound (SMILES): N#Cc1ccc(CNc2ccc3c(C(F)(F)F)cc(=O)oc3c2)cc1
InChIKey: BRPRKEVWSRGTQI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at DHT-induced Androgen receptor in human LNCaP cells transfected with ARR2PB-eGFP incubated for 3 days
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 344.29, ALogP 4.3, HBA 4, HBD 1, PSA 66.03, QED 0.72
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(Cc3cc(C)nc4onc(N)c34)cc2)cc1
InChIKey: VNMQIWKEFHTYDY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin) using Abltide as substrate incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.44, ALogP 4.36, HBA 6, HBD 3, PSA 115.3, QED 0.46
Compound (SMILES): O=C(O)c1cnn(-c2ccc(C(=O)N3CCC(c4noc5ccccc45)CC3)cn2)c1
InChIKey: PINDSUYLDSIBCN-UHFFFAOYSA-N
Target: DNA oxidative demethylase ALKBH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6NS38
Assay: Inhibition of ALKBH2 (56 to 261 residues)(unknown origin) extracted from Escherichia coli BL21 (DE3) using 5'-GAAGACCT(1meA)GGCGTCC-3'/5'- CTGGGACGCCTAGGTCTTCACTG-3' as substrate incubated for 30 mins by FP assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 417.43, ALogP 3.13, HBA 7, HBD 1, PSA 114.35, QED 0.54
Compound (SMILES): COCCOc1cccc([C@H](CC(=O)O)CN2CC(SCCc3ccc4c(n3)NCCC4)C2)c1
InChIKey: FKPVHJSIFLGYPR-OAQYLSRUSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta6 in human K562 cells using GST-LAP1 as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 485.65, ALogP 3.68, HBA 7, HBD 2, PSA 83.92, QED 0.42
Compound (SMILES): O=C(O)CNC(=O)C1=C(O)CCN(OCC2CC2)C1=O
InChIKey: LZQFCPYAOHCCTN-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of full-length recombinant human BBOX using GBB/2-OG as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by SPE-MS analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 284.27, ALogP -0.43, HBA 5, HBD 3, PSA 116.17, QED 0.57