lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc2scnc2c1)c1noc2ccccc12
InChIKey: WBKGICFMSLAEGI-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha (unknown origin) transcriptional activity expressed in HEK293T cells co-transfected with renilla and HRE-firelfly luciferase incubated for 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 295.32, ALogP 3.69, HBA 5, HBD 1, PSA 68.02, QED 0.61
Compound (SMILES): CCNc1ccc2nn(-c3ccc4nn(C)cc4c3)c(=O)c(-c3ccc(Cl)cc3)c2n1
InChIKey: XXCGNFRZXSKJPS-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of human MAT2A expressed in baculovirus infected Sf9 cells expression system assessed as S-adenosyl methionine production using L-methionine as substrate pretreated for 60 mins followed by L-methionine and ATP addition
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 430.9, ALogP 4.42, HBA 7, HBD 1, PSA 77.63, QED 0.46
Compound (SMILES): CCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3cccnc3Cl)cc2F)c1=O
InChIKey: XXVVPWFXDUAXBN-VIFPVBQESA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of His fused human DHODH expressed in Escherichia coli using DHO as substrate by DCIP absorbance based colorimetry assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 504.83, ALogP 2.71, HBA 9, HBD 2, PSA 124.16, QED 0.37
Compound (SMILES): COCCO[C@H]1CC[C@H](NC(=O)c2cc(-n3ccnc3)cc3c(C(N)=O)c[nH]c23)CC1
InChIKey: ZJHQNDGDNTWUDP-KOMQPUFPSA-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 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 425.49, ALogP 2.16, HBA 6, HBD 3, PSA 124.26, QED 0.48
Compound (SMILES): CC1(C)C=Cc2cc3c(cc2O1)C[C@H](c1ccc(O)c(O)c1)CC3=O
InChIKey: PCGPJCTUZODOJY-AWEZNQCLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of isotopically-labeled PPAR-gamma (unknown origin) assessed as inhibition constant by competitive inhibition assay
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 336.39, ALogP 4.19, HBA 4, HBD 2, PSA 66.76, QED 0.77
Compound (SMILES): CC1COc2cc(C(N)=O)ccc2-c2nc(-c3ncnn3-c3ccc(F)cc3F)sc21
InChIKey: UUEQJJPDWJRBAN-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of human wild type N-terminal GST tagged VPS34 (1 to 887 end) expressed in baculovirus infected Sf21 insect cells using PI and Phosphatidylserine as substrate preincubated with compound for 20 mins followed by substrate addition measured after 90 mins in presence of ATP by ADP-Glo kinase based luminescence assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 439.45, ALogP 3.93, HBA 7, HBD 1, PSA 95.92, QED 0.52
Compound (SMILES): COc1ccc(Cl)c([C@@H](C)n2cnc3ccc(-c4ccccc4[C@H]4CCCCN4)cc32)c1Cl
InChIKey: YFCMSHPEVDOMQA-VGOFRKELSA-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 480.44, ALogP 7.44, HBA 4, HBD 1, PSA 39.08, QED 0.32
Compound (SMILES): COc1ccc(N2CCN(c3cc(NCCC(=O)O)c4c5c(onc35)-c3ccccc3C4=O)CC2)cc1
InChIKey: RGURANUBCAQSPK-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 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 498.54, ALogP 4.26, HBA 8, HBD 2, PSA 108.14, QED 0.34
Compound (SMILES): Cc1cnc(N2CCN(Cc3ccc4c(c3)[nH]c(=O)c3cccnc34)CC2)n1C
InChIKey: DROQVECQSRMSSA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant N-terminal 6His-6Lys-TEV tagged PARP1 full length expressed in pFastBac expression system incubated for 4 hrs by fluorescence anisotropy binding assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 388.48, ALogP 2.44, HBA 6, HBD 1, PSA 70.05, QED 0.55
Compound (SMILES): CN(Cc1cccc(C(=O)Nc2[nH]c3ccccc3c2C(=O)Nc2ccc(CCCc3ccc(C(=O)O)cc3)cc2)c1)C1CCN(C(=O)CCC(=O)O)C1.Cl
InChIKey: YFSSYJVRXLYVMY-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b expressed in CHO-K1 cells assessed as reduction in [33P] uptake preincubated with compound for 30 mins followed by [33P]O4 addition and measured after 30 mins by TopCount liquid scintillation counting method
Measurement: IC50 = 2582 nM (pChEMBL 5.590000152587891)
Descriptors: MW 729.83, ALogP 6.44, HBA 6, HBD 5, PSA 172.14, QED 0.08
Compound (SMILES): Cc1ccc2ccc(N[C@H]3CC[C@H](CNc4ncc(C(CO)C(=O)NC5COC5)cn4)CC3)nc2c1Cl
InChIKey: AFTSDMFLFYYJPE-FCDKUWBWSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 in human G-401 cells assessed as reduction in H3K27 methylation incubated for 48 hrs by ELISA
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 525.05, ALogP 3.66, HBA 8, HBD 4, PSA 121.29, QED 0.33
Compound (SMILES): C[C@H](Oc1ccc(-c2nc3c(C4=CCNCC4)ncnc3[nH]2)c(F)c1)c1ccccc1
InChIKey: GKWQGBRAJHDHPX-HNNXBMFYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Displacement of [3H]-SAM from PRMT5 (unknown origin) using peptide substrate preincubated for 15 mins followed by substrate addition for 60 mins by radioactive biochemical assay
Measurement: IC50 = 79.6 nM (pChEMBL 7.099999904632568)
Descriptors: MW 415.47, ALogP 4.68, HBA 5, HBD 2, PSA 75.72, QED 0.5
Compound (SMILES): CC(=O)N1N=C(c2ccc(-c3ccccc3)cc2)CC1c1ccc2ccccc2c1
InChIKey: MXOTUGVPFHXUME-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase using acetylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 799 nM (pChEMBL 6.099999904632568)
Descriptors: MW 390.49, ALogP 6.2, HBA 2, HBD 0, PSA 32.67, QED 0.41
Compound (SMILES): CC1(C)Oc2cc(C3(CCCBr)CCC3)cc(O)c2[C@@H]2CC(=O)CC[C@H]21
InChIKey: JKEWXNIGTMQNQE-IAGOWNOFSA-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 = 45.7 nM (pChEMBL 7.340000152587891)
Descriptors: MW 421.38, ALogP 5.61, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): COc1cccc(CN2CCOc3cc(-c4cnc5[nH]ccc5n4)ccc3C2=O)c1
InChIKey: ZKBSYSYTCNWGTP-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 RLGRDKYKTLRQIRQ as substrate in presence of ATP incubated for 40 mins by radiometric based scintillation method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.44, ALogP 3.67, HBA 5, HBD 1, PSA 80.34, QED 0.57
Compound (SMILES): Nc1nc(-c2ccco2)c2cnn(CCCCCCC(=O)NO)c2n1
InChIKey: PLLHVTPDCUZFDP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH5826 from human A2AAR incubated for 60 mins by scintillation counter analysis
Measurement: Ki = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 344.37, ALogP 2.12, HBA 8, HBD 3, PSA 132.09, QED 0.32
Compound (SMILES): C[C@@]1(C(F)F)C(=N)N[C@](C)(c2nc(NC(=O)c3ccc(C#N)cn3)ccc2F)CS1(=O)=O
InChIKey: UTJCZTUJQZPFNJ-RBUKOAKNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 466.45, ALogP 1.97, HBA 7, HBD 3, PSA 148.69, QED 0.62
Compound (SMILES): Cc1ccc(/C=C2\CCCN(Cc3ccc(C(=O)Nc4ccc(F)cc4N)cc3)C2=O)cc1
InChIKey: KPGCKLMPBSXLNA-PXLXIMEGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC fluorogenic peptide as substrate preincubated for 10 mins followed by substrate addition for 1 hr in presence of ATP by fluoroscence based assay
Measurement: IC50 = 793.7 nM (pChEMBL 6.099999904632568)
Descriptors: MW 443.52, ALogP 5.17, HBA 3, HBD 2, PSA 75.43, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)OC1CC2(CCN(C(=O)Cc3ccccc3)CC2)C1)C(=O)N[C@@H](C[C@H]1CCNC1=O)C(=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: UVNFOGJCQQVNOP-FCDZJTCVSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged SARS-CoV2 Wuhan-Hu-1 3C-like protease infected in expressed in Escherichia coli BL21 (DE3) cells using FAM-SAVLQ/SG-QXL520 as substrate by FRET enzyme assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 664.78, ALogP 0.93, HBA 9, HBD 5, PSA 208.51, QED 0.19
Compound (SMILES): C=CCOC(=O)C1=C(C)NC(=S)NC1c1ccccc1O
InChIKey: NCDHSHBAYGMMFU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 47.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 304.37, ALogP 1.91, HBA 4, HBD 3, PSA 70.59, QED 0.45
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc3cc[nH]c3c2)[C@H]1NC(C)=O
InChIKey: PEGGWIQSXBXJCO-BHDDXSALSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PR/8/1934 (H1N1) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 5363 nM (pChEMBL 5.269999980926514)
Descriptors: MW 413.52, ALogP 3.12, HBA 4, HBD 4, PSA 103.45, QED 0.51
Compound (SMILES): COc1ccc(-c2cn3ccc(N4CCNCC4)cc3n2)c(OCCCN2CCOCC2)c1
InChIKey: VTIWHGTZOGUJDM-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 451.57, ALogP 2.52, HBA 8, HBD 1, PSA 63.5, QED 0.53
Compound (SMILES): Cc1cccc(-c2ccc(Oc3c(C(F)(F)F)ccn(Cc4n[nH]c(=O)n4C)c3=O)cc2F)c1
InChIKey: QNXMKYLXAFZKNZ-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 = 17860 nM (pChEMBL 4.75)
Descriptors: MW 474.41, ALogP 4.24, HBA 6, HBD 1, PSA 81.91, QED 0.44
Compound (SMILES): CC(=C/C=C/C(C)=C/C(=O)O)/C=C1\CCCC(CCC(C)C)=C1CCC(C)C
InChIKey: SXJCTSSRCWXFCW-XGDCXREESA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to human RXRalpha LBD (T225 to T462 residues) by fluorescence quenching assay
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 384.6, ALogP 7.8, HBA 1, HBD 1, PSA 37.3, QED 0.31
Compound (SMILES): CC(C)c1ccc(C(=O)N2CCN(CCC(=O)N(Cc3ccccc3F)c3cn(C)c(=O)n(C)c3=O)CC2)cc1
InChIKey: IIGWBRVHUPATTH-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 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 549.65, ALogP 2.73, HBA 7, HBD 0, PSA 87.86, QED 0.43
Compound (SMILES): CCN1C(=O)COc2c(CN(C)CCOC)cc(Nc3ncc(F)c(-c4ccc(F)cc4OC)n3)cc21
InChIKey: MRMIZTRXAITUEN-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) preincubated for 10 mins followed by ATP and CTD3 addition and measured after 30 mins by mobility shift assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 513.55, ALogP 4, HBA 8, HBD 1, PSA 89.05, QED 0.44
Compound (SMILES): CC(C)(C)CNC(=S)Nc1ccc2c(c1)c1ccccc1n2Cc1ccc(F)cc1
InChIKey: KURFGJRCMKHKQC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21(DE3) assessed as reduction in all-trans isomers of LTB4 and 5-HETE formation using arachidonic acid as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.57, ALogP 6.31, HBA 2, HBD 2, PSA 28.99, QED 0.38
Compound (SMILES): CCN1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5c(c4)OCCO5)n3)nc2)CC1
InChIKey: DFTOONDZZWJTIX-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 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 464.5, ALogP 2.97, HBA 8, HBD 1, PSA 92.71, QED 0.62
Compound (SMILES): Cl.Oc1ccc2[nH]c3c(c2c1)CCNC3c1ccccc1Cl
InChIKey: PIPQTMJOXLAUGV-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 = 1422 nM (pChEMBL 5.849999904632568)
Descriptors: MW 298.77, ALogP 3.76, HBA 2, HBD 3, PSA 48.05, QED 0.64
Compound (SMILES): CNC(=O)N(c1ccc(S(=O)(=O)Nc2ccon2)cn1)c1cc(Cl)c(-c2cc(OC)cc(C(F)(F)F)c2)cc1OC
InChIKey: MKVPVLKPHPIKOM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 30 mins
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 611.99, ALogP 5.7, HBA 8, HBD 2, PSA 135.89, QED 0.26
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
InChIKey: XOTNRKRWIJONOQ-KCOHYBNESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in CHO cells by Topcount beta counter analysis
Measurement: Ki = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 3031.57
Compound (SMILES): Cn1cc(-c2n[nH]c3ccc(N[C@@H]4CCCc5cc(C#N)ccc54)cc23)cn1
InChIKey: FTBZYYASIWGXBA-HXUWFJFHSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length wild type LRRK2 (unknown origin) by LRRKtide Adapta assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 368.44, ALogP 4.32, HBA 5, HBD 2, PSA 82.32, QED 0.56
Compound (SMILES): CC(C)[C@]1(C)CC(=O)N([C@H](c2ccccc2)c2cccc(C(=O)N[C@@H](C)c3ccccc3)c2)C(=N)N1
InChIKey: GYWZRASVOLJLOW-HAALKUMUSA-N
Target: Plasmepsin X (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IAS0
Assay: Inhibition of Plasmodium falciparum 3D7 HA-glms-tagged PMX using DABCYL-HSFIQEGKEE-EDANS as substrate measured after 2 hrs by FRET assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 482.63, ALogP 5.44, HBA 3, HBD 3, PSA 85.29, QED 0.42
Compound (SMILES): CC(C)C(NC(=O)[C@@H]1C[C@H](n2nnc(O)c2O)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: YSCICBJIENGPST-MLUDQSQXSA-N
Target: Probable periplasmic serine endoprotease DegP-like (SINGLE PROTEIN), Chlamydia trachomatis
UniProt: P18584
Assay: Inhibition of recombinant Chlamydia trachomatis HtrA serine protease using MeOCoum-ENLHLPLPI1F-D as substrate measured after 30 mins
Measurement: IC50 = 23010 nM (pChEMBL 4.639999866485596)
Descriptors: MW 714.76, ALogP 5.22, HBA 12, HBD 4, PSA 194.44, QED 0.19
Compound (SMILES): COc1ccc(NC(=O)[C@]23ON=C(c4cccnc4)[C@H]2[C@@H]2CC[C@H]3C2)cc1
InChIKey: YOXXHIRKEFPSRQ-SWQHDHIYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in Chinese hamster V79 MZh cells using [14C]-deoxycorticosteron as substrate measured after 6 hrs by phosphoimager analysis
Measurement: IC50 = 4019 nM (pChEMBL 5.400000095367432)
Descriptors: MW 363.42, ALogP 3.25, HBA 5, HBD 1, PSA 72.81, QED 0.91
Compound (SMILES): CC(=O)CCCN1CCC(O)(c2ccc(Cl)cc2)CC1
InChIKey: WKOAIEYYEDSORG-UHFFFAOYSA-N
Target: N-acetyltransferase Eis (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFK7
Assay: Inhibition of Mycobacterium tuberculosis Eis assessed as Eis-mediated kanamycin acetylation preincubated for 10 mins followed by substrate addition and measured for 2 to 5 mins using acetyl-CoA as substrate in presence of kanamycin by UV-Vis spectroscopy analysis
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 295.81, ALogP 2.99, HBA 3, HBD 1, PSA 40.54, QED 0.91
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(N5CCC(CO)CC5)n4c3)c3ccccc32)cc1
InChIKey: JUCVIQPUESHERW-IOWSJCHKSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant full length GST-tagged p38alpha expressed in Escherichia coli preincubated for 2 hrs followed by ATP addition and measured after 1 hr by Alpha screen assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 648.81, ALogP 6.51, HBA 9, HBD 3, PSA 121.84, QED 0.18
Compound (SMILES): COc1cc(O)c(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(F)cc2)cc1OC
InChIKey: MSPPAVSUTLYGPE-AZGAKELHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 11.49 nM (pChEMBL 7.940000057220459)
Descriptors: MW 574.67, ALogP 3.6, HBA 7, HBD 3, PSA 125.4, QED 0.28
Compound (SMILES): Nc1ncc(Cc2ccc(Oc3ccccc3)cc2)c(N)n1
InChIKey: CFOMNHYLVNNAPI-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q27793
Assay: Inhibition of recombinant Trypanosoma cruzi DHFR-TS assessed as inhibition constant
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 292.34, ALogP 3.02, HBA 5, HBD 2, PSA 87.05, QED 0.77
Compound (SMILES): O=C(Sc1nc2ccccc2s1)c1ccc2ccccc2n1
InChIKey: IONDHPFUSSUCRQ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant his tagged SARS CoV-2 main protease expressed in Escherichia coli BL21 using Boc-Abu-Tle-Leu-Gln-AMC37 as fluorogenic substrate pre-incubated for 5 mins followed by substrate addition measured after 60 mins by FRET based assay
Measurement: IC50 = 88.9 nM (pChEMBL 7.050000190734863)
Descriptors: MW 322.41, ALogP 4.78, HBA 5, HBD 0, PSA 42.85, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: FVXAFGNQOGEQLF-UFYCRDLUSA-N
Target: Glucose-induced degradation protein 4 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVV7
Assay: Inhibition of GID4 (124 to 289) (unknown origin) expressed in Escherichia coli BL21(DE3) using PGLWKS-FITC peptide by competitive-fluorescence polarization binding assay
Measurement: IC50 = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 471.56, ALogP 0.68, HBA 5, HBD 6, PSA 152.42, QED 0.28
Compound (SMILES): CCNc1nc(C(N)CC(C)C)nc2ccc(-c3cnco3)cc12
InChIKey: UMXVUJKALDQIAD-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of recombinant human GST-Xa-tagged-AAK1 (30 to 330 residues) using (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2 as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 325.42, ALogP 3.76, HBA 6, HBD 2, PSA 89.86, QED 0.72
Compound (SMILES): CN1CCC(N(Cc2ccc(F)cn2)C(=O)NCc2ccc3c(c2)CC(C)(C)O3)CC1
InChIKey: NCUKHCVLPLTPSB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5-HT2A receptor (unknown origin) expressed in CHO-K1 cells assessed as reduction in intracellular Ca2+ mobilization incubated for 15 mins by FLIPR assay
Measurement: IC50 = 3.49 nM (pChEMBL 8.460000038146973)
Descriptors: MW 426.54, ALogP 3.74, HBA 4, HBD 1, PSA 57.7, QED 0.79
Compound (SMILES): CCN1CCN(c2ccc(-c3cc(C(=O)NCc4c(C)cc(C)[nH]c4=O)c(C)c4c3O[C@](C)(CN3CCOCC3)O4)cn2)CC1
InChIKey: OMRNALVBPNPCDM-UUWRZZSWSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 in human HCT-116 cells assessed as inhibition of H3K27me3 incubated for 3 days by AlphaLISA assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 616.76, ALogP 3.25, HBA 9, HBD 2, PSA 112.26, QED 0.39
Compound (SMILES): Cc1cc(CN)cc(C)c1-c1ncn(C)c1-c1ccc(C#N)cc1
InChIKey: GLHJRDPHXHIQEA-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 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 316.41, ALogP 3.7, HBA 4, HBD 1, PSA 67.63, QED 0.8
Compound (SMILES): N.N.Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@@](=O)(S)O[C@H]4C[C@H](n5cnc6c(N)ncnc65)O[C@@H]4CO[P@@](=O)(S)O[C@@H]2[C@@H]3F)c(=O)[nH]1
InChIKey: MCXCWEALGGVJMJ-ZBHTZQFDSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of radiolabeled [3H]-2',3'-cGAMP from human STING HAQ variant incubated for 2 hrs by scintillation counting method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 692.54, ALogP 1.54, HBA 18, HBD 5, PSA 248.73, QED 0.15
Compound (SMILES): CC(C)(C)CNC(=S)Nc1ccc2c(c1)CCN2C(=O)c1ccc(F)cc1
InChIKey: QFHBCQDCRSSNQH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21(DE3) assessed as reduction in all-trans isomers of LTB4 and 5-HETE formation using arachidonic acid as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.51, ALogP 4.36, HBA 2, HBD 2, PSA 44.37, QED 0.77
Compound (SMILES): COc1cc(F)ccc1-c1cnc2sc(N3CC[C@H](O)[C@@H](N)C3)nn12
InChIKey: XLPSCOCJCGVPTM-AAEUAGOBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by Qpatch-clamp method
Measurement: IC50 = 28500 nM (pChEMBL 4.539999961853027)
Descriptors: MW 363.42, ALogP 1.5, HBA 8, HBD 2, PSA 88.91, QED 0.73
Compound (SMILES): CC(C)[C@@H](O)[C@H]1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIKey: NUUXBHAQMOOORH-FCEUIQTBSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfected with CCL2-promoter luciferase plasmid construct assessed as reduction in IL-1 beta induced inflammation by luciferase reporter gene assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 354.47, ALogP 4.77, HBA 3, HBD 1, PSA 38.05, QED 0.86
Compound (SMILES): COc1cc(OC)c(F)c(COc2cnc(Nc3cnn(CCNC4CCN(C)CC4)c3)nc2)c1F.Cl.Cl.Cl
InChIKey: XBCDCIJJXHHPTB-UHFFFAOYSA-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 -80 mV holding potential by Qpatch clamp method
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 503.55, ALogP 2.97, HBA 10, HBD 2, PSA 98.59, QED 0.41
Compound (SMILES): COc1ccccc1N1CCN(CCCCCCNc2nc(N)nc(N)n2)CC1
InChIKey: LXKSIEBMEPDEFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells incubated for 1 hr by microbeta plate reader analysis
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 400.53, ALogP 1.84, HBA 9, HBD 3, PSA 118.45, QED 0.51
Compound (SMILES): O=C(O)CCNC(=S)NCCCC[C@H](NS(=O)(=O)c1cccc(F)c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CC1
InChIKey: NULNFGBKRITQER-UIOOFZCWSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 deglutarylase activity (unknown origin)
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 660.79, ALogP 2.07, HBA 6, HBD 7, PSA 181.52, QED 0.08
Compound (SMILES): Cc1ccc(-n2nc(C(=O)Cl)c(C(=O)Cl)c2-c2ccccc2)cc1C
InChIKey: HPMUGXIICCTPJZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 4880 nM (pChEMBL 5.309999942779541)
Descriptors: MW 373.24, ALogP 4.91, HBA 4, HBD 0, PSA 51.96, QED 0.61
Compound (SMILES): CCC(CC)(c1ccc(OCC(=O)NO)c(C)c1)c1ccc(OCC(O)C(C)(C)C)c(C)c1
InChIKey: HLEDBIQBAUIWNJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(Ac)-7-amino-4-methylcoumarin (BocLys(Ac)-AMC) as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 457.61, ALogP 5.08, HBA 5, HBD 3, PSA 88.02, QED 0.34
Compound (SMILES): CC(C)n1ncc2c(NCc3ccccc3[N+](=O)[O-])cc(C(F)(F)F)cc21
InChIKey: XVYZEBZTGPUCFR-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.35, ALogP 5.16, HBA 5, HBD 1, PSA 72.99, QED 0.49
Compound (SMILES): CN(Cc1c(-c2c(Cl)cccc2C(F)(F)F)noc1-c1cc[nH]c1)c1ccc(C(=O)O)cc1
InChIKey: ZOLJOOYIWDJCHA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at His6-tagged PPARgamma LBD (unknown origin) assessed as N-terminal biotinylated PGC1a coactivator peptide recruitment in presence of rosiglitazone by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 475.85, ALogP 6.34, HBA 4, HBD 2, PSA 82.36, QED 0.34
Compound (SMILES): C=CC(=O)N(C)CCOc1cnccc1-c1ccc(CN2CCN(CC(C)C)CC2=O)c(C)c1
InChIKey: OCPWAVJOMBSAIN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 464.61, ALogP 3.38, HBA 5, HBD 0, PSA 65.98, QED 0.5
Compound (SMILES): COc1ccc(-c2noc(-c3cc(Cl)ccc3-n3cncn3)n2)cc1OC
InChIKey: OSVORJSIGHIQJK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 in HEK cells expressing Galpha15 assessed as inhibition of L-AP4-induced response measured by calcium mobilization assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 383.8, ALogP 3.65, HBA 8, HBD 0, PSA 88.09, QED 0.52
Compound (SMILES): NS(=O)(=O)OC[C@@H]1C[C@@H](Nc2ncnc(N[C@H]3CCc4ccccc43)c2F)C[C@@H]1O
InChIKey: RCFBEFLWLRKPSK-XRGAULLZSA-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 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 437.5, ALogP 1.49, HBA 8, HBD 4, PSA 139.46, QED 0.51
Compound (SMILES): Nc1ccc(N2CCOCC2)cc1N1CCSCC1
InChIKey: GGDGKKHMKQQQBC-UHFFFAOYSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human Asparagine endopeptidase preincubated for 5 mins followed by Z-Ala-Ala-Asn-AMC substrate addition measured after 2 hrs by microplate reader
Measurement: IC50 = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 279.41, ALogP 1.66, HBA 5, HBD 1, PSA 41.73, QED 0.83
Compound (SMILES): COc1cc(OC)c(NC(=O)Cn2c(=O)n(C)c(=O)c3ccccc32)cc1Cl
InChIKey: KRRVADTZLFHWKS-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 403.82, ALogP 2.01, HBA 7, HBD 1, PSA 91.56, QED 0.7
Compound (SMILES): Cl.Fc1ccc2[nH]c3c(c2c1)CCNC3c1ccc2ccccc2c1
InChIKey: RYEDVOSIHSQPHW-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 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 316.38, ALogP 4.7, HBA 1, HBD 2, PSA 27.82, QED 0.52
Compound (SMILES): COc1cccc(F)c1CNc1ccc(-c2cccnc2)c2nncn12
InChIKey: ZYKSEWHNGOQJTJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using bufuralol as substrate incubated for 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 349.37, ALogP 3.55, HBA 6, HBD 1, PSA 64.34, QED 0.6
Compound (SMILES): CCS(=O)(=O)n1cc2c3ccc(cc31)OCCCCCCOc1cc(c(F)cc1N1CCOCC1)Nc1ncc(Cl)c-2n1
InChIKey: OCJLLWRWGFHVDG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) by ELISA
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 630.14, ALogP 6, HBA 10, HBD 1, PSA 107.81, QED 0.29
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4C[C@H]5CN(C)C[C@H]5C4)cc3)nc2n1-c1ccc(C(C)(C)O)cn1
InChIKey: UNCVVNCJKWVXSQ-BGYRXZFFSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of N-terminal GST-tagged wild-type WEE1 (215 to 646 residues) (unknown origin) expressed in Sf21 insect cells incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 1.83 nM (pChEMBL 8.739999771118164)
Descriptors: MW 526.65, ALogP 3.13, HBA 10, HBD 2, PSA 104.34, QED 0.35
Compound (SMILES): CCc1c(C)c2n(c1C)[B-](F)(F)[N+]1=C3C=CC=C(NCCCCN4CCN(c5ccccc5OC)CC4)N3[B-](F)(F)[N+]1=C2
InChIKey: NRDVHLCWWMDXNA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2S receptor (unknown origin) by radioligand displacement assay
Measurement: Ki = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 599.3
Compound (SMILES): CC(=O)Nc1ncc(CN2CCN(CC(=O)Nc3ccc4ncccc4c3)CC2)s1
InChIKey: ZDLLWPWVSMIZGM-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of human recombinant OGA pretreated for 20 mins followed by 4-Methylumbelliferyl N-acetyl-(3-D-glucosaminide substrate addition by fluorometer
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 424.53, ALogP 2.41, HBA 7, HBD 2, PSA 90.46, QED 0.63
Compound (SMILES): O=C(Cc1ccc(Br)cc1)Nc1cccc(O)c1
InChIKey: BEHBUXMJKRBQON-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS/nigericin-stimulated PMA-differentiated human THP-1 macrophages assessed as reduction in pyroptosis pretreated with LPS followed by compound treatment for 30 mins then stimulation with nigericin and measured after 3 hrs by MTT assay
Measurement: IC50 = 645.3 nM (pChEMBL 6.190000057220459)
Descriptors: MW 306.16, ALogP 3.34, HBA 2, HBD 2, PSA 49.33, QED 0.91
Compound (SMILES): CC(C)CC(=O)c1ccc2c(c1)[n+]([O-])c(C(=O)C(C)C)c(C(F)(F)F)[n+]2[O-]
InChIKey: CJHACLGIFXRCDA-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi TR assessed as inhibition constant
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 384.35, ALogP 3.19, HBA 4, HBD 0, PSA 88.02, QED 0.45
Compound (SMILES): CN(C(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc(C(=O)Nc2ccc(N)cc2)c1)c1ccc2scnc2c1
InChIKey: LECIOQVPQIKZAF-MHZLTWQESA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Binding affinity to HIV-1 NL4-3 capsid protein monomer assessed as dissociation constant by SPR analysis
Measurement: Kd = 9306 nM (pChEMBL 5.03000020980835)
Descriptors: MW 549.66, ALogP 5.13, HBA 6, HBD 3, PSA 117.42, QED 0.23
Compound (SMILES): COC/C(C=O)=C\CCC1=CC(c2cc(O)ccc2O)OC1=O
InChIKey: KVJZTPHJCIMWTR-JYOAFUTRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate incubated for 20 mins by DTNB reagent based spectrophotometric method
Measurement: IC50 = 8520 nM (pChEMBL 5.070000171661377)
Descriptors: MW 318.33, ALogP 2.17, HBA 6, HBD 2, PSA 93.06, QED 0.35
Compound (SMILES): Cc1cc(NC(=O)COc2cnc(Cl)cc2Cl)n(C2CCS(=O)(=O)C2)n1
InChIKey: BLIKOMZIBALUDX-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of GIRK1/2 channel (unknown origin) expressed in HEK293 cells incubated for 6 mins by thallium flux assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.29, ALogP 2.27, HBA 7, HBD 1, PSA 103.18, QED 0.75
Compound (SMILES): NC(c1ccccc1)c1ccccc1Cn1c(=S)[nH]c(=O)c2[nH]ccc21
InChIKey: JABFRGYJMKKWKF-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of MPO (unknown origin) measured after 15 mins in presence of H2O2 by chemiluminescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 362.46, ALogP 3.48, HBA 4, HBD 3, PSA 79.6, QED 0.49
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)N2CCN(c3ccncc3)C(=O)C2)c1
InChIKey: GRQNQAIGKLBJFV-CQSZACIVSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant N-terminal GST-tagged human ROCK2 (5 to 554 residues) expressed in baculovirus infected Sf9 cells using S6K as substrate incubated for 30 mins in presence of ATP by ADP Glo kinase assay
Measurement: IC50 = 534 nM (pChEMBL 6.269999980926514)
Descriptors: MW 354.41, ALogP 2.21, HBA 4, HBD 1, PSA 74.77, QED 0.91
Compound (SMILES): Cl.NCC(=CF)C1Cc2ccccc2O1
InChIKey: LERSIUPHHFRESY-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75106
Assay: Inhibition of recombinant human SSAO
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 193.22, ALogP 1.8, HBA 2, HBD 1, PSA 35.25, QED 0.78
Compound (SMILES): O=[N+](O)c1c(Cl)cccc1CNc1cc(C(F)(F)F)cc2[nH]ncc12
InChIKey: SKBRTPKERWBHMQ-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 371.73, ALogP 4.65, HBA 3, HBD 3, PSA 81.02, QED 0.58
Compound (SMILES): CC(C)Oc1cc(F)ccc1Nc1ncnc2sc(C(=O)NCC3CCNCC3)nc12
InChIKey: FPQBGLUWBCLXFG-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 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 444.54, ALogP 3.49, HBA 8, HBD 3, PSA 101.06, QED 0.51
Compound (SMILES): C=CC(=O)Nc1cc(N2CCN(C)CC2)ccc1Nc1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: AIDRTMBYXKHLKS-QGZVFWFLSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal 6His-tagged FGFR4 (unknown orgin) (445 to 753 residues) expressed in Rosetta (NEB) cells using Tyr 04 peptide as substrate incubated for 1 hr in presence of 150 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 566.49, ALogP 6.02, HBA 7, HBD 3, PSA 98.41, QED 0.22
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)c2c1C(=O)N(C1CCC1)CC2
InChIKey: NTZZVPFINNIFIF-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of ALK1 (unknown origin)
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 366.47, ALogP 2, HBA 6, HBD 2, PSA 89.07, QED 0.87
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccccc2)c2nnn([C@@H]3CC[C@H](O)[C@@H](O)[C@H]3O)c2n1
InChIKey: LAOFQQHOTNXEON-ATDUKWRYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of 2-MeS[3H]-ADP from P2Y12 (unknown origin) expressed in HEK293 cells preincubated for 5 mins followed by 2-MeS[3H]-ADP addition and measured after 30 mins by Topcount beta counter analysis
Measurement: IC50 = 1349 nM (pChEMBL 5.869999885559082)
Descriptors: MW 456.57, ALogP 2.11, HBA 10, HBD 4, PSA 129.21, QED 0.31
Compound (SMILES): C[C@@H](O)[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)COc1ccc(/C=C/C2=[N+]3C(=Cc4ccc(-c5cccs5)n4[B-]3(F)F)C=C2)cc1)C(N)=O
InChIKey: FKRDTWKYDAZEDK-JULJLEPOSA-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 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 1272.25
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CC(Cl)(Cl)CC[C@H]2c2nn(CC(F)(F)F)cc2-c2ccc(C(=O)N3CCOCC3)cc2)CC1
InChIKey: OKOVKIIXUZOBQZ-WOJBJXKFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized-rabbit Cathepsin K
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 598.45, ALogP 4.81, HBA 6, HBD 1, PSA 100.25, QED 0.48
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)Nc2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])cc2)CC(O)C1O
InChIKey: HSDDVWZWJRKMCC-RZLJTWSYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease
Measurement: IC50 = 11010 nM (pChEMBL 4.960000038146973)
Descriptors: MW 584.97, ALogP 3.14, HBA 10, HBD 6, PSA 199.69, QED 0.08
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CN)CSCC(=O)CSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2CSCC(=O)CSC[C@@H](C(=O)N3CCC[C@H]3C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC2=O)[C@@H](C)O)C(C)C)NC(=O)[C@H](CO)NC1=O
InChIKey: PEHZJQPIFLFTFS-YNMFZMQDSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of biotinylated human FXIa assessed as inhibition of p-nitroaniline release using Pyr-Pro-Arg-pNA as substrate measured for 20 mins
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 2039.45
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3nn(-c4ccc(Cl)cc4)c(=O)c4ccccc34)cc2)CC1
InChIKey: NYXWKIBPHYYZHO-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity at 5 uM by measuring adriamycin IC50 after 48 hrs by MTT assay
Measurement: IC50 = 12280 nM (pChEMBL 4.909999847412109)
Descriptors: MW 473.96, ALogP 4.04, HBA 6, HBD 1, PSA 70.47, QED 0.48
Compound (SMILES): O=C(O)CCNC(=S)NCCCCC(NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1O
InChIKey: MVEAVGBUWLPXGW-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of GST-tagged SIRT5 (unknown origin) incubated for 10 mins by HPLC based analysis
Measurement: IC50 < 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 502.59, ALogP 2.73, HBA 6, HBD 6, PSA 149.02, QED 0.14
Compound (SMILES): CCNC(=O)c1ccc(Nc2cc(-c3c(F)cccc3F)nc3c2C(=O)NC3)nc1
InChIKey: GMKDBZSWCAEANI-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH1 domain (unknown origin) measured in presence of 10 uM ATP
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 409.4, ALogP 3.16, HBA 5, HBD 3, PSA 96.01, QED 0.6
Compound (SMILES): CC(C)[C@H](NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: YFTDYJSGMITWBN-XBZKGDHESA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of fluorophore-labeled mepyramine from Nluc-tagged human H1R expressed in HEK293T cells incubated for 2 hrs by NanoBRET competition binding assay
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 712.89, ALogP 2.49, HBA 7, HBD 5, PSA 171.96, QED 0.13
Compound (SMILES): COc1ccc2ncc(F)c(CCCN3CCN(C(=O)CSc4ccccc4)C[C@@H]3C(=O)O)c2c1
InChIKey: MCLJXUSOVKEJPY-XMMPIXPASA-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 497.59, ALogP 3.7, HBA 6, HBD 1, PSA 82.97, QED 0.45
Compound (SMILES): Cc1nc2cnc3ccc(-c4cnc5[nH]ccc5c4)cc3c2n1-c1ccc(C(F)(F)F)cc1
InChIKey: OXYQSXBVQOKJMY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of N-terminal FLAG-tagged recombinant human mTOR (1362 to end residue) using ULight-4EBP1 peptide as substrate incubated for 30 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 109.3 nM (pChEMBL 6.960000038146973)
Descriptors: MW 443.43, ALogP 6.44, HBA 4, HBD 1, PSA 59.39, QED 0.33
Compound (SMILES): Cc1cccc2sc(NC(=O)CCN3CCN(Cc4cccc5ccccc45)CC3)nc12
InChIKey: YYOPOVUCRKBUKY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChe using acetylthiocholine iodide as substrate incubated for 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 19330 nM (pChEMBL 4.710000038146973)
Descriptors: MW 444.6, ALogP 4.9, HBA 5, HBD 1, PSA 48.47, QED 0.46
Compound (SMILES): CNC(=O)c1cc(F)cc2sc(Nc3ccc(C(C)NC)cc3)nc12
InChIKey: UMLPZZNKHOYHQP-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of PARP14 (unknown origin) incubated for 1 hr by ELISA
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 358.44, ALogP 3.82, HBA 5, HBD 3, PSA 66.05, QED 0.65
Compound (SMILES): COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CNCCCCCC(=O)NO
InChIKey: MSEOSYUQEQHFPO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys-(acetyl)-AMC as substrate incubated for 0.5 hr and measured after 20 mins by fluorescence assay
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 492.62, ALogP 5.41, HBA 6, HBD 3, PSA 89.05, QED 0.16
Compound (SMILES): CC1=C(CC(=O)Sc2ccccc2)c2cc(F)ccc2/C1=C\c1ccc([S+](C)[O-])cc1
InChIKey: BPFFKDISJSYJPK-UCQKPKSFSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Ovis aries
UniProt: O78750
Assay: Inhibition of ovine COX-2 by colorimetric inhibitor screening assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 448.58, ALogP 6.6, HBA 3, HBD 0, PSA 40.13, QED 0.33
Compound (SMILES): COc1cc2c(cc1OC)S(=O)(=O)C(CC1(F)CCN(Cc3cccc(C)c3)CC1)C2
InChIKey: ZEHBXODFHSCZLW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AChE in mouse cerebral cortex using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 180 secs by Ellman's spectrophotometric method
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 447.57, ALogP 4.11, HBA 5, HBD 0, PSA 55.84, QED 0.67
Compound (SMILES): CCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(Cl)ccnc3Cl)cc2F)c1=O
InChIKey: MABAKNPESMQWLN-QMMMGPOBSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of His fused human DHODH expressed in Escherichia coli using DHO as substrate by DCIP absorbance based colorimetry assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 539.27, ALogP 3.36, HBA 9, HBD 2, PSA 124.16, QED 0.35
Compound (SMILES): CCN1C(=O)c2nn(-c3ccc(C)c(C)c3)c(-c3ccccc3)c2C1=O
InChIKey: XCHRHAMVXXZGIB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 345.4, ALogP 3.77, HBA 4, HBD 0, PSA 55.2, QED 0.68
Compound (SMILES): COc1cc(F)ccc1-c1cnc2sc(N3CC[C@@H](N)[C@H](O)C3)nn12
InChIKey: CINWOKNKISYTFR-DGCLKSJQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by Qpatch-clamp method
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 363.42, ALogP 1.5, HBA 8, HBD 2, PSA 88.91, QED 0.73
Compound (SMILES): CC(C)n1cc(-c2ccnc3[nH]c(C4CCN(CC(=O)N(C)C)CC4)cc23)ccc1=O
InChIKey: HUUCUGRZFSMNOH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using FITC-X-GSRTPMY-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins in the presence of ATP at Km concentration by plate reader analysis
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 421.55, ALogP 3.24, HBA 5, HBD 1, PSA 74.23, QED 0.69