lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(Nc2ncc3cc(-c4ccccc4OC(F)(F)F)c(=O)n(C[C@H]4CCCO4)c3n2)ccc1N1CCN(C)CC1
InChIKey: KSIZUPXUTYIFPS-HSZRJFAPSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 (117 to 389 residues) (unknown origin) expressed in Sf9 cells using ATP as substrate incubated for 1 hrs by ELISA
Measurement: IC50 = 46.5 nM (pChEMBL 7.329999923706055)
Descriptors: MW 594.64, ALogP 5.34, HBA 9, HBD 1, PSA 84.75, QED 0.31
Compound (SMILES): O=c1[nH]cccc1-c1cn(-c2cc(Cl)cc(OCCC(F)(F)F)c2)c(=O)n(-c2cccnc2)c1=O
InChIKey: IKQKFWABRTUYEM-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease expressed in Escherichia coli using [NH2-C(EDANS)VNSTQSGLRK(DABCYL)M-COOH] FRET peptide as substrate pre-incubated for 20 mins followed by substrate addition enzyme activity measured every 5 mins for 120 mins by fluorescence assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 504.85, ALogP 3.72, HBA 7, HBD 1, PSA 98.98, QED 0.43
Compound (SMILES): COc1cc2c(c(O)c1OC)CCN1Cc3c(ccc(O)c3OC)C[C@@H]21
InChIKey: MAGPJVVGBCSWPF-HNNXBMFYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using ATCI as substrate preincubated for 15 min followed by substrate addition measured after 40 min by Ellman's method
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 357.41, ALogP 2.78, HBA 6, HBD 2, PSA 71.39, QED 0.88
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3ccccc3S(=O)(=O)N(C)C)c3c(-c4ccc(N)nc4)c[nH]c3n1)CN(C)CC2
InChIKey: CEWJXOOYRJSJGV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 using myelin basic protein and [gamma33P]ATP as substrate incubated for 40 mins in presence of Mg/ATP by radiometric scintillation counting analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 599.72, ALogP 4.34, HBA 10, HBD 4, PSA 154.39, QED 0.2
Compound (SMILES): COc1cc(-c2scnc2C)c(OC)cc1CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)C1(C#N)CC1)C(C)(C)C
InChIKey: FOVFSCJKSDYSCD-LJFZDNNRSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to N-terminal His6-tagged VHL (54 to 213 residues)/Elongin B/Elogin C (unknown origin) using (FAM)-labeled HIF-1alpha peptide as substrate assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 583.71, ALogP 2.55, HBA 9, HBD 3, PSA 153.88, QED 0.41
Compound (SMILES): CC(C)CCNC(=O)OC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: DZDIOKWJLFYZDC-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of N-terminal human recombinant DPP9 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 439.6, ALogP 3.98, HBA 4, HBD 2, PSA 70.67, QED 0.67
Compound (SMILES): CN1CCCN(CCNC(=O)Nc2ccc3c(c2)CCN3Cc2ccc(F)cc2)CC1
InChIKey: YEKCDQPVQMSANA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 425.55, ALogP 3.15, HBA 4, HBD 2, PSA 50.85, QED 0.75
Compound (SMILES): C#Cc1occc1[C@@H]1C[C@@]2(C)[C@@H](CC[C@@]3(C)[C@H](C(=O)OC)C[C@H](OC(C)=O)C(=O)[C@@]32C)C(=O)O1
InChIKey: ZCFGCNXJCWOEPF-MTQUEUHBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to KOR (unknown origin) assessed as inhibition constant
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 470.52, ALogP 3.37, HBA 8, HBD 0, PSA 109.11, QED 0.38
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2CC[C@H]2O)s1
InChIKey: CLTACXQTYYNOBQ-KGLIPLIRSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 447.9, ALogP 3.12, HBA 9, HBD 2, PSA 119.35, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc([Se][C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: VNWKPHNIXMNPGQ-ZIQFBCGOSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 540.9 nM (pChEMBL 6.269999980926514)
Descriptors: MW 398.3
Compound (SMILES): N#Cc1ccc(N(Cc2c(Cl)cc(O)cc2Cl)n2cnnc2)cc1
InChIKey: IKQMLBBOGFJQCG-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 2.301 nM (pChEMBL 8.640000343322754)
Descriptors: MW 360.2, ALogP 3.63, HBA 6, HBD 1, PSA 77.97, QED 0.77
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)ncc1-c1ccccc1N
InChIKey: HFBBQCFOBJCCPC-AATRIKPKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV-1 reverse transcriptase assessed as inhibition of biotin-dUTP incorporation
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 609.76, ALogP 5.4, HBA 9, HBD 3, PSA 160.25, QED 0.17
Compound (SMILES): Cn1cc(Br)c[n+]1C
InChIKey: PVCMMUAMPCOQDW-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 176.04, ALogP 0.61, HBA 1, HBD 0, PSA 8.81, QED 0.51
Compound (SMILES): COc1ccc(OCc2cn(-c3ccc4c(c3)B(O)OC4)nn2)cc1
InChIKey: OUKDOMCENIUHQE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 862.8 nM (pChEMBL 6.059999942779541)
Descriptors: MW 337.14
Compound (SMILES): O=S(=O)(Oc1ccccc1C(F)(F)F)C1CC2OC1C(c1ccc(-n3ccnc3)cc1)=C2c1ccc(O)cc1
InChIKey: RTVHWDDSELODJC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) assessed as inhibition constant
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 554.55, ALogP 5.46, HBA 7, HBD 1, PSA 90.65, QED 0.32
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@H]1[C@H](c2cccc(Cl)c2F)[C@]2(CNc3cc(Cl)ccc32)[C@H](CC(C)(C)C)N1C
InChIKey: XWQWSVNMTNZUMN-ULWUHOHFSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (1 to 118 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 614.55, ALogP 7.04, HBA 5, HBD 3, PSA 90.9, QED 0.28
Compound (SMILES): O=C1CCCN1c1ccc(Nc2ncnc3sccc23)cc1
InChIKey: ARFLRXNPEIKCGN-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of wild type human PI5P4Kalpha expressed Escherichia coli BL21 (DE3) incubated for 130 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 310.38, ALogP 3.56, HBA 5, HBD 1, PSA 58.12, QED 0.8
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(-c3nc4ccccc4[nH]3)n[nH]2)cc1
InChIKey: LDHJDTJEOAZVPD-UHFFFAOYSA-N
Target: Forkhead box protein O1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of human FOXO1 expressed in HEK293 cells by Dual-Glo luciferase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.35, ALogP 3.51, HBA 3, HBD 3, PSA 86.46, QED 0.54
Compound (SMILES): COc1cccc(C(=O)/C=C/c2ccc3cnccc3c2)c1OC
InChIKey: CTTLGCWPOZQQQN-VQHVLOKHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 225.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 319.36, ALogP 4.15, HBA 4, HBD 0, PSA 48.42, QED 0.52
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: ZQPXXNUHSGUWSC-FWGMIEOFSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Antagonist activity at rat alpha9alpha10 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 3296.76
Compound (SMILES): CC1(C)CCc2c(O)cc(/C=C/c3cc(O)c4c(c3)C[C@@H]3C(C)(C)[C@H](O)CC[C@@]3(C)O4)cc2O1
InChIKey: ZDNJECQLZCXDFY-WQRMQLLLSA-N
Target: Oxysterol-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22059
Assay: Inhibition of human C-terminal 6-His tagged OSBP ORD domain (401 to 807 residues) expressed in baculovirus-infected Sf9 cells assessed as reduction in DHE transfer from liposome (Le mimicking ER) to liposome (Lg mimicking golgi) with compound by FRET assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 464.6, ALogP 5.86, HBA 5, HBD 3, PSA 79.15, QED 0.49
Compound (SMILES): CNC(=O)c1ccc(Nc2nc(Oc3c(Cl)cccc3C(F)(F)F)nc(-c3ccc(OC)cc3)n2)cc1
InChIKey: NGJROFRXYJKLDM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GST-tagged RORgammat ligand binding domain (unknown origin) assessed as inhibition of biotinylated SRC1/SA-APC recruitment incubated for 1 hr by dual FRET assay
Measurement: IC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 529.91, ALogP 6.11, HBA 7, HBD 2, PSA 98.26, QED 0.3
Compound (SMILES): CN(C)C(=O)CCN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(C)(C)C)c1ccc2ccccc2c1
InChIKey: CISYTKIPJVVEHB-JTSJOTPCSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Binding affinity to STAT6 SH2 domain (unknown origin) assessed as inhibition constant by FP assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 742.78, ALogP 5.93, HBA 6, HBD 3, PSA 147.56, QED 0.17
Compound (SMILES): O=C(Nc1cc(-c2nc3ccccc3[nH]2)[nH]n1)c1ccc(N2CCOCC2)cc1
InChIKey: JECSUSYQYKTLPH-UHFFFAOYSA-N
Target: Forkhead box protein O1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of human FOXO1 expressed in HEK293 cells by Dual-Glo luciferase assay
Measurement: IC50 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 388.43, ALogP 3.04, HBA 5, HBD 3, PSA 98.93, QED 0.5
Compound (SMILES): N#Cc1ccc(N(Cc2c(Cl)cc(OS(N)(=O)=O)cc2Cl)n2cnnc2)cc1
InChIKey: IWSRDTXBIVWGGP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 0.5998 nM (pChEMBL 9.220000267028809)
Descriptors: MW 439.28, ALogP 2.51, HBA 8, HBD 1, PSA 127.13, QED 0.63
Compound (SMILES): CC1=NN(c2ccccc2Cl)C(=O)/C1=N/Nc1cccc(S(N)(=O)=O)c1
InChIKey: OFIZPJSKLVIVNG-HMMYKYKNSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA I assessed as inhibition constant by stopped-flow CO2 hydrase assay method
Measurement: Ki = 9078 nM (pChEMBL 5.039999961853027)
Descriptors: MW 391.84, ALogP 2.18, HBA 6, HBD 2, PSA 117.22, QED 0.78
Compound (SMILES): c1cc2[nH]ncc2c(-c2cn(Cc3cn4cc(CNCC5CCC5)ccc4n3)nn2)n1
InChIKey: TXZGXWKJJQWRAE-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 8.857 nM (pChEMBL 8.050000190734863)
Descriptors: MW 413.49, ALogP 2.8, HBA 8, HBD 2, PSA 101.61, QED 0.43
Compound (SMILES): CCOC(=O)C1=CN(C(=O)c2ccc(OC)c(OC)c2)C=C(C(=O)OCC)C1c1ccccc1
InChIKey: UDRIOYIVGHVIHH-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Binding affinity to N-terminal his-tagged human SIRT3 (114 to 380 residues) assessed as dissociation constant by SPR analysis
Measurement: Kd = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 465.5, ALogP 3.84, HBA 7, HBD 0, PSA 91.37, QED 0.55
Compound (SMILES): CCN(CC)c1nc2ccc(-c3nc(Nc4ccc(C(=O)N5CCNCC5)cn4)ncc3F)cc2s1
InChIKey: QULVCQWDONFUCP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of DYRK2 (unknown origin) incubated for 120 mins in presence of 33P-ATP
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 506.61, ALogP 3.92, HBA 9, HBD 2, PSA 99.17, QED 0.39
Compound (SMILES): Cl.O=C(c1ccc(Nc2ncc(F)c(-c3ccc4ncsc4c3)n2)nc1)N1CCNCC1
InChIKey: VIXGXXRXFOMEGQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of DYRK2 (unknown origin) incubated for 120 mins in presence of 33P-ATP
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 435.49, ALogP 3.08, HBA 8, HBD 2, PSA 95.93, QED 0.51
Compound (SMILES): NCCNc1ccnc2cc(OCc3ccccc3)ccc12
InChIKey: ZWMPKGLCMMMJTP-UHFFFAOYSA-N
Target: Fermitin family homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96AC1
Assay: Inhibition of His6-tagged KIND2 (unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence polarization method
Measurement: IC50 > 2500000 nM (pChEMBL 2.6019999980926514)
Descriptors: MW 293.37, ALogP 3.18, HBA 4, HBD 2, PSA 60.17, QED 0.73
Compound (SMILES): O=C1NCc2c1c1c3ccccc3[nH]c1c1[nH]c3cc(O)ccc3c21
InChIKey: CZBFITWZTMSLLS-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal His10-StrepII tagged human ROCK2 catalytic domain (1 to 553 residues) expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 327.34, ALogP 3.9, HBA 2, HBD 4, PSA 80.91, QED 0.35
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2cc(-c3ccccc3)c(=O)[nH]n2)cc1
InChIKey: LTDABMIXAMXJRA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using [Lys(Ac)9]-Histone H3(1-21)-GGK (Biotin) incubated for 30 mins by dual fluorescence assay
Measurement: IC50 = 177.6 nM (pChEMBL 6.75)
Descriptors: MW 411.47, ALogP 3.88, HBA 5, HBD 4, PSA 112.9, QED 0.36
Compound (SMILES): Cc1cc(CN2C(=O)CN(c3ccc(C(F)(F)F)cc3)C2=O)cc(C)c1OC(C)C(=O)O
InChIKey: UJYWZNAMLZTPTO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in african green monkey COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 450.41, ALogP 4.14, HBA 4, HBD 1, PSA 87.15, QED 0.67
Compound (SMILES): Cc1cc(-c2ccc(C#N)cc2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1C(=O)NC1CCCC1
InChIKey: GTAYUVRYROBWJD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV-1 reverse transcriptase using DNA/RNA as substrate incubated for 40 mins by Pico-green dye based spectrofluorometric analysis
Measurement: IC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 528.62, ALogP 6.71, HBA 7, HBD 2, PSA 123.72, QED 0.27
Compound (SMILES): N#CC(C#N)=C/C=C/C=C/c1cn(Cc2cccnc2)c2ccccc12
InChIKey: REPAOSCPUIWQRP-RJTULKDBSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Competitive binding affinity to recombinant alpha-synuclein (unknown origin) assessed as inhibition constant incubated for 0.5 hrs by ThT-based fluorescence microplate reader analysis
Measurement: Ki = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 336.4, ALogP 4.63, HBA 4, HBD 0, PSA 65.4, QED 0.5
Compound (SMILES): CC(C)(C)OC(=O)NC12CC3CC(CC(NCC(=O)N4Cc5cc(F)c(F)cc5C4)(C3)C1)C2
InChIKey: PYOHEUZJJMWWMD-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of N-terminal human recombinant DPP9 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 461.55, ALogP 4.01, HBA 4, HBD 2, PSA 70.67, QED 0.71
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)CCN4C(=O)CN3CCC[C@H]3CO)nc2N1C1CCCC1
InChIKey: LQPBRMWKFJKVSW-JTHBVZDNSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 563.7, ALogP 3.08, HBA 9, HBD 2, PSA 114.37, QED 0.5
Compound (SMILES): Cc1nc(N2CCC3(CC2)Cc2ncccc2[C@H]3N)c2ccnn2c1-c1cccc(Cl)c1Cl
InChIKey: VDHSTSPBTMNKLI-HSZRJFAPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of full length N-terminal his6-tagged human recombinant SHP2 phosphatase activity using DiFMUP as substrate incubated for 30 mins
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 479.42, ALogP 5.25, HBA 6, HBD 1, PSA 72.34, QED 0.43
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccsc2)n2c(nc3ccc(F)cc32)N1
InChIKey: UIPJFVIDQHYBGZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2BAR expressed in HEK293 cell membrane assessed as inhibition constant incubated for 30 mins by competitive binding assay
Measurement: Ki = 764 nM (pChEMBL 6.119999885559082)
Descriptors: MW 371.44, ALogP 4.48, HBA 6, HBD 1, PSA 56.15, QED 0.69
Compound (SMILES): FCCOCCOCCOc1nc(-c2ccc(Br)cc2)nc2ccccc12
InChIKey: WDGXHNXDBPZJAN-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of CYP1B1 (unknown origin) by EROD assay
Measurement: IC50 = 48.2 nM (pChEMBL 7.320000171661377)
Descriptors: MW 435.29, ALogP 4.44, HBA 5, HBD 0, PSA 53.47, QED 0.44
Compound (SMILES): CCCNS(=O)(=O)c1ccc2c(c1)CC(N(Cc1cc(Cl)ccc1OCCOC)C(=O)C(C)(C)C)C2
InChIKey: KSOGAEHSILSQQY-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta release stimulated with LPS for 4.5 hs followed by incubation with compound for 30 mins and ATP addition for 30 mins by ELISA
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 537.12, ALogP 4.6, HBA 5, HBD 1, PSA 84.94, QED 0.42
Compound (SMILES): C[C@@H](Nc1ccc(-c2cncc(C(F)(F)F)c2)cn1)c1ccc(F)cc1
InChIKey: FWEWNGPMDACSEO-GFCCVEGCSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at human GPR55 expressed in human HEK293 cells assessed as effect on calcium flux incubated for 5 mins by FLIPR analysis
Measurement: EC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 361.34, ALogP 5.47, HBA 3, HBD 1, PSA 37.81, QED 0.63
Compound (SMILES): CCCn1cc(C#N)c2cc(NC(=O)c3c[nH]cn3)ccc21
InChIKey: ODTVIDQHXXSNTQ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XO (unknown origin)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 293.33, ALogP 2.9, HBA 4, HBD 2, PSA 86.5, QED 0.78
Compound (SMILES): O=C(O)CC[C@H]1CCN(c2nc(N3CC[C@@H]3C(F)(F)F)nc3c2CCC3(F)F)C1
InChIKey: YMWOEBOYIJBIJP-CMPLNLGQSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of N-terminal his tagged human recombinant KHK-C expressed in Escherichia coli incubated for 60 mins in presence of ATP by ADP Glo assay
Measurement: IC50 = 25.92 nM (pChEMBL 7.590000152587891)
Descriptors: MW 420.38, ALogP 3.35, HBA 5, HBD 1, PSA 69.56, QED 0.74
Compound (SMILES): CCn1ncc2c(NC(C)C)nc(NCC(N)c3ccccc3)nc21
InChIKey: OYXCGRVWPPYPGL-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 339.45, ALogP 2.78, HBA 7, HBD 3, PSA 93.68, QED 0.61
Compound (SMILES): N#Cc1ccc(CCn2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)cc1
InChIKey: NHDUWNXYIKSCTM-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of CK1epsilon (unknown origin)
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 515.53, ALogP 3.54, HBA 9, HBD 2, PSA 120.57, QED 0.34
Compound (SMILES): COc1cccc2c3c(oc12)CN(CCCCOc1ccc2cccnc2c1)CC3
InChIKey: KHUCLHFXODHNCM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from Dopamine D2 receptor (unknown origin) expressed in HEK293T cell membrane incubated for 2 hrs by radioligand competitive binding based MicroBeta TriLux reader method
Measurement: Ki = 1344 nM (pChEMBL 5.869999885559082)
Descriptors: MW 402.49, ALogP 5.21, HBA 5, HBD 0, PSA 47.73, QED 0.4
Compound (SMILES): N#Cc1ccc(N(CCCc2ccc(O)c(Br)c2)n2cnnc2)cc1
InChIKey: VVGIZMOTBMCFQL-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 0.3597 nM (pChEMBL 9.4399995803833)
Descriptors: MW 398.26, ALogP 3.52, HBA 6, HBD 1, PSA 77.97, QED 0.69
Compound (SMILES): CCOC(=O)C1=CN(C(=O)c2ccc(Cl)cc2)C=C(C(=O)OCC)C1c1ccccc1
InChIKey: FJGJYJXRIYIAQU-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Binding affinity to N-terminal his-tagged human SIRT3 (114 to 380 residues) assessed as dissociation constant by SPR analysis
Measurement: Kd = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 439.9, ALogP 4.47, HBA 5, HBD 0, PSA 72.91, QED 0.62
Compound (SMILES): O=C(c1ccccc1)n1nc(-c2ccccn2)cc1NCc1ccc(Cl)s1
InChIKey: BYCXOWNVHKQNII-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 394.89, ALogP 4.96, HBA 6, HBD 1, PSA 59.81, QED 0.52
Compound (SMILES): CC(F)(F)CN1C(=O)c2[nH]nc(-c3cccc4[nH]c(=O)oc34)c2C1c1ccc(Cl)c(C2CC2)c1
InChIKey: VEQWWCALIRZMME-UHFFFAOYSA-N
Target: Phosphatidylserine synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48651
Assay: Inhibition of C-terminal HA-tagged and N-terminal FLAG-tagged PTDSS1 (unknown origin) expressed in baculovirus-infected Sf9 insect cell membranes using L-[14C(U)]-serine as substrate incubated for 20 mins and measured by scintillation counter method
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 484.89, ALogP 5.24, HBA 4, HBD 2, PSA 94.99, QED 0.4
Compound (SMILES): O=P([O-])([O-])C(CCCc1ccc(-c2ccc(Br)cc2)cc1)S(=O)(=O)[O-].[K+].[K+].[K+]
InChIKey: FPQPQCGTPQGISA-UHFFFAOYSA-K
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of Staphylococcus aureus CrtM
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 449.26, ALogP 3.83, HBA 3, HBD 3, PSA 111.9, QED 0.44
Compound (SMILES): Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCC(F)(F)CC3)c(C#N)c(=O)n2c1
InChIKey: OIVDIJHGKFXNJF-OAHLLOKOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha H1047R mutant (unknown origin) using PI(4,5)P2:PS as substrate incubated in presence of ATP by ADP-Glo assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 467.48, ALogP 3.98, HBA 7, HBD 2, PSA 110.73, QED 0.58
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2ccnc(Cl)c2)s1
InChIKey: MEAGMTDUICHJNI-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 361.81, ALogP 3.22, HBA 7, HBD 1, PSA 89.89, QED 0.72
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cccc(OCc2ccccc2)c1
InChIKey: ABFZMMVXSKGMJL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in HEK293 cell membrane incubated for 90 mins by beta scintillation counter method
Measurement: Ki = 313 nM (pChEMBL 6.5)
Descriptors: MW 361.49, ALogP 4.96, HBA 2, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): Cc1n[nH]c2ccc(-c3cnn(C)c3Cc3ccc(Cl)cc3)cc12
InChIKey: OWZWPBNBNAGTCG-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of His tagged human recombinant CDK8/Cyclin C expressed in baculovirus expression system incubated for 15 mins by FRET-based LanthaScreen binding competition assay
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 336.83, ALogP 4.52, HBA 3, HBD 1, PSA 46.5, QED 0.6
Compound (SMILES): COc1cccc(-c2nc(Cc3ccncc3)ccc2OC(F)F)c1
InChIKey: KFNISWDYLUKVCD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 S133D mutant (unknown origin) preincubated for 5 to 10 mins followed by substrate addition and measured for 10 mins by coupled enzyme based fluorescence analysis
Measurement: IC50 = 621 nM (pChEMBL 6.210000038146973)
Descriptors: MW 342.35, ALogP 4.34, HBA 4, HBD 0, PSA 44.24, QED 0.67
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1cc3cc(-c4ccc(F)cc4)ccc3[nH]1)CC2
InChIKey: JUJRKSKALMDBTF-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated multidrug resistance in doxorubicin-resistant human MCF7/ADR cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 incubated for 48 hrs by CCK-8 assay
Measurement: IC50 = 959 nM (pChEMBL 6.019999980926514)
Descriptors: MW 430.48, ALogP 5.19, HBA 3, HBD 1, PSA 54.56, QED 0.48
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNC(=O)OCc1ccccc1C
InChIKey: WMGMSDATVMJVOZ-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as IRF3 activation by measuring ISRE-inducible SEAP activity by QUANTI-Blue assay
Measurement: EC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 547.62, ALogP 3.55, HBA 9, HBD 3, PSA 155.39, QED 0.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: VVADCVNWDKJPDB-AEDRVDDDSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1902.17
Compound (SMILES): O=C(CCCCCCCNC(=O)C(Cl)Cl)Nc1ccc([As]2SCCCS2)cc1
InChIKey: QGPWDLZDMRGTDW-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1 (unknown origin) incubated for 30 mins in presence of ATP by kinase glo luminescent kinase assay
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 525.4
Compound (SMILES): CNc1nc(=O)c(-c2ccccc2Cl)c2cc(C)ccn12
InChIKey: YVMLDHVSRVFHBP-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) using L-methionine as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by colorimetric assay
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 299.76, ALogP 3.37, HBA 4, HBD 1, PSA 46.4, QED 0.79
Compound (SMILES): CCOP(=O)(OCC)C(Nc1cccc(Cl)c1Cl)c1ccc(OCc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c(OC)c1
InChIKey: ZNTRQSRSBVJTIH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by DTNB based Ellman's method
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 686.5, ALogP 8.8, HBA 9, HBD 1, PSA 100.91, QED 0.12
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)c(Cl)c1
InChIKey: CPGFSNUZSQCPLL-YDHLFZDLSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant preincubated for 15 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 115.3 nM (pChEMBL 6.940000057220459)
Descriptors: MW 432.96, ALogP 1.65, HBA 5, HBD 4, PSA 130.39, QED 0.38
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)NCCCn2cc(CNC(=O)CCc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)nn2)cc1I
InChIKey: NHVQLTXPHMNQFG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEE as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 742.66, ALogP 5.92, HBA 9, HBD 3, PSA 144.4, QED 0.12
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)Nc2ccc3[nH]nc(-c4ccoc4)c3c2)cc1
InChIKey: CVASITBCDHZGLH-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate pre-incubated for 15 min and measured after 1 hrs by HTRF assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 381.41, ALogP 3.48, HBA 5, HBD 2, PSA 105.06, QED 0.56
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(OCCCC(F)(F)F)cc3F)[nH]c(=O)c2-c2nnn[nH]2)cc1
InChIKey: JLPBQBHCLMXWOR-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q80W94
Assay: Inhibition of mouse MGAT2 by LC-MS analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 473.43, ALogP 5.06, HBA 5, HBD 2, PSA 96.55, QED 0.29
Compound (SMILES): C=CC(=O)NCCC(=O)c1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(-c5ccc(F)cc5)c4)ccc3C)cn2)c1
InChIKey: KYKVWUNAVYUTON-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Induction of ubiquitin proteasomal system dependent BLK degradation in human Ramos cells measured after 12 hrs by Western blot analysis
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 642.69, ALogP 6.71, HBA 7, HBD 4, PSA 142.18, QED 0.09
Compound (SMILES): Cc1ccc(-n2ncc3c(C(=O)NCCN4CCN(C)CC4)cc(-c4ccc5ccccc5c4)nc32)cc1
InChIKey: FUXAMPHUCMUBJQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin)
Measurement: IC50 = 1354 nM (pChEMBL 5.869999885559082)
Descriptors: MW 504.64, ALogP 4.53, HBA 6, HBD 1, PSA 66.29, QED 0.37
Compound (SMILES): O=C(CCCCCC1CNC1=O)Nc1ccccc1
InChIKey: XRLJWKLIQWQEOG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using ArgHisLysLys(Ac) as substrate by fluorescence based analysis
Measurement: IC50 = 74500 nM (pChEMBL 4.130000114440918)
Descriptors: MW 260.34, ALogP 2.32, HBA 2, HBD 2, PSA 58.2, QED 0.58
Compound (SMILES): [2H]C([2H])(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O)C(C)(C)Oc1ccc(Cl)cc1
InChIKey: WBJZVUPGWANLHC-RIERNIPTSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged full length SARS-CoV-2 3CLpro using FAM-SAVLQ as substrate preincubated with enzyme for 1 hr followed by susbtrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 496, ALogP 2.85, HBA 6, HBD 3, PSA 122.83, QED 0.38
Compound (SMILES): Nc1cccc2c1ncn2C1CCC(=O)NC1=O
InChIKey: HJIALHKCRPBMOA-UHFFFAOYSA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of ePL tagged Aiolos degradation in human DF15 cells incubated for 4 hrs by luminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 244.25, ALogP 0.6, HBA 5, HBD 2, PSA 90.01, QED 0.57
Compound (SMILES): O[C@@H](CNCC1COc2ccccc2O1)COc1ccnc2ccccc12
InChIKey: VKCGFPFUOZQWSP-VYRBHSGPSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Antagonist activity at human beta1-adrenergic receptor expressed in CHO-K1 cells co-expressing CRE-SPAP reporter gene assessed as inhibition of fenoterol-induced CRE-SPAP production by measuring rightward shift of the fenoterol concentration response curve measured after 5 hrs incubation
Measurement: Kd = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 366.42, ALogP 2.4, HBA 6, HBD 2, PSA 72.84, QED 0.67
Compound (SMILES): CC1CCN([C@H]2C[C@H]3CC[C@@H](C2)N3S(=O)(=O)c2ccc(OC(F)F)cc2)CC1
InChIKey: IQNGPAQAJTUAJA-FVQHAEBGSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Inhibition of human EBP isolated from HEK293T cells assessed as reduction in dihydrolathosterol-d5 formation using zymosterol-d5 as substrate pre incubated for 30 mins followed by substrate addition and incubated at 37 degC for 4 hrs by LC-APCI MRM MS analysis
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 414.52, ALogP 3.7, HBA 4, HBD 0, PSA 49.85, QED 0.74
Compound (SMILES): O=[N+]([O-])c1cccc2cc(-c3ccccc3)oc12
InChIKey: SPGKFEFELRYSQG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate incubated for 15 mins by Amplex Red reagent and horseradish peroxidase based fluorometric analysis
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 239.23, ALogP 4.01, HBA 3, HBD 0, PSA 56.28, QED 0.5
Compound (SMILES): COc1ccc2c(c1)c(C1=C(c3ccccc3OC)C(=O)NC1=O)cn2CCCn1ccnc1
InChIKey: JPCKBBBQMDVNHJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) activity assessed as fluorescence intensity by ADP-Glo Kinase Assay
Measurement: IC50 = 19780 nM (pChEMBL 4.699999809265137)
Descriptors: MW 456.5, ALogP 3.51, HBA 7, HBD 1, PSA 87.38, QED 0.41
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5ncsc5c4)n3)nc2)CC1
InChIKey: KCELNDUEEGORMO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of DYRK2 (unknown origin) incubated for 120 mins in presence of 33P-ATP
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 477.57, ALogP 4.2, HBA 8, HBD 1, PSA 87.14, QED 0.46
Compound (SMILES): CC(C)(C)[C@H]1CC[C@@H](NC(=O)c2nnsc2NC(=O)c2cncc(C(F)(F)F)c2)CC1
InChIKey: ROZYSBLUUFUIQR-XBXGTLAGSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 36 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P275
Assay: Inhibition of human USP36 (81 to 461 residues) using Ub-Rh110MP as substrate by fluorescence based assay
Measurement: IC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 455.51, ALogP 4.54, HBA 6, HBD 2, PSA 96.87, QED 0.71
Compound (SMILES): COc1cccc(CN(CCCc2ccccc2F)C2CCC2)c1OCc1ccccc1
InChIKey: KZOIYQAEEQKJSB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.57, ALogP 6.4, HBA 3, HBD 0, PSA 21.7, QED 0.35
Compound (SMILES): CN(c1ccc(S(C)(=O)=O)cc1)c1ncnc2sccc12
InChIKey: LLFYSSBRPANEEU-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of wild type human PI5P4Kalpha expressed Escherichia coli BL21 (DE3) incubated for 130 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 319.41, ALogP 2.86, HBA 6, HBD 0, PSA 63.16, QED 0.74
Compound (SMILES): Oc1ccc(CCn2c(-c3ccccc3)n[nH]c2=S)cc1
InChIKey: VXEHYTTZIRUXJX-UHFFFAOYSA-N
Target: Beta-lactamase VIM-1 (SINGLE PROTEIN), Bacteria
UniProt: Q8GDC1
Assay: Binding affinity to VIM-1 (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition constant by measuring rate of substrate hydrolysis by UV-Vis spectrophotometric analysis
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 297.38, ALogP 3.56, HBA 4, HBD 2, PSA 53.84, QED 0.72
Compound (SMILES): C=C1CC[C@H]2[C@@](C)(CC/C(=N\O)[C@@]2(C)COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H]1/C=C/C1=CCOC1=O
InChIKey: PAPPQBOZLHZAOS-QYZALEQESA-N
Target: Genome polyprotein (SINGLE PROTEIN), Zika virus
UniProt: Q32ZE1
Assay: Inhibition of ZIKV NS5 MTase activity assessed as methyltransferase reaction using capped RNA substrate pre-incubated for 2.5 hrs followed by enzyme addition measured after 1 hrs by luminometer
Measurement: IC50 = 18340 nM (pChEMBL 4.739999771118164)
Descriptors: MW 587.76, ALogP 8.25, HBA 5, HBD 1, PSA 68.12, QED 0.09
Compound (SMILES): Cc1cc(Nc2ncc(C)c(N3CCN(CC#N)CC3)n2)sn1
InChIKey: JRUFBZGMCKTNQR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) incubated for 45 to 120 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 329.43, ALogP 1.94, HBA 8, HBD 1, PSA 80.97, QED 0.86
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCOC(=O)CC(=O)Cc1ccccc1Oc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: MLPWFQNKSUJSET-VWLOTQADSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 571.52, ALogP 4.13, HBA 9, HBD 3, PSA 171.68, QED 0.1
Compound (SMILES): COc1ccc(C2(C(=O)N3CS(=O)(=O)C[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CCCCC2)cc1
InChIKey: RLKWUVAMXJUOAR-HXUWFJFHSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant human full length EP300 assessed as inhibition of H4 peptide acetylation using biotinylated H4 peptide as substrate in presence of Acetyl-CoA incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 497.58, ALogP 2.39, HBA 7, HBD 2, PSA 134.35, QED 0.55
Compound (SMILES): CNC(=O)c1cc(Cn2cc(-c3c(-c4ccc(Cl)cc4)nc4ccccn34)nn2)ccc1Cl
InChIKey: IOLSPOBHUBCFFI-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human recombinant GST-tagged CAR LBD incubated for 1 to 4 hrs in presence of fluorescein-labeled PGC1alpha by lanthascreen TR-FRET assay
Measurement: EC50 = 1686 nM (pChEMBL 5.769999980926514)
Descriptors: MW 477.36, ALogP 4.97, HBA 6, HBD 1, PSA 77.11, QED 0.39
Compound (SMILES): Nc1nc(NC2=NC(c3ccccc3)=CC(c3cccc(O)c3)O2)nc(N2CCOCC2)n1
InChIKey: WLWHYXDBZQLZLT-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP-4 using H-GlyPro-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 445.48, ALogP 2.58, HBA 10, HBD 3, PSA 131.01, QED 0.55
Compound (SMILES): CC1=NN(c2nc(-c3ccc(C(F)(F)F)cc3)cs2)C(=O)/C1=C/c1ccc(C(=O)O)cc1
InChIKey: KAAKQVGEPHHRCB-LICLKQGHSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 by fluorescence based analysis
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 457.43, ALogP 5.33, HBA 5, HBD 1, PSA 82.86, QED 0.54
Compound (SMILES): Cc1nnc(N[C@H](C)c2cccc(C(F)(F)C(C)(C)O)c2)c2cc3c(cc12)n(C)c(=O)n3C(C)C
InChIKey: ONDHAZVEHVKYBQ-OAHLLOKOSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of N-terminal his 6-tagged human SOS1 (564 to 1049 residues)/ N-terminal GST tagged recombinant human wild type KRAS (1 to 188 residues) protein-protein interaction incubated for 60 mins by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 8.511 nM (pChEMBL 8.069999694824219)
Descriptors: MW 483.56, ALogP 5.21, HBA 7, HBD 2, PSA 84.97, QED 0.39
Compound (SMILES): CC(C)c1nn(CC(=O)NC2CCOCC2)c(=O)c2cccn12
InChIKey: QVIXRDWRWXXQEA-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin-induced IL-1 beta secretion pretreated with LPS for 3 hrs followed by incubation with compound for 40 mins and later stimulated with nigericin for 35 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.38, ALogP 0.91, HBA 6, HBD 1, PSA 77.63, QED 0.91
Compound (SMILES): Fc1ccc(Sc2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: FXMLZUUOGCFASU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of human recombinant PLK4 incubated for 1 hrs by LanthaScreen Eu kinase FRET assay
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 382.46, ALogP 4.35, HBA 6, HBD 1, PSA 50.28, QED 0.66
Compound (SMILES): O=C(c1cccc(CNc2n[nH]c3ccccc23)c1)N1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1
InChIKey: MZCCPKGFXCDFHS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 7593 nM (pChEMBL 5.119999885559082)
Descriptors: MW 508.41, ALogP 5.08, HBA 4, HBD 2, PSA 81.33, QED 0.39
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CC[C@@](O)(CN2Cc3c(C(=O)N(C)C)cccc3C2=O)C(C)(C)C1
InChIKey: LGKDKINPXYJREF-ACSYHNTCSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal 6-His tagged human USP19 (1 to 1290 residues) using Ub-Rh110MP as substrate by fluorescence based assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 497.68, ALogP 3.94, HBA 4, HBD 1, PSA 81.16, QED 0.65
Compound (SMILES): Cc1cc(C)c2c(c1)sc1nncn12
InChIKey: OSXXJJFPJYFCPT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of N-terminal MBP tagged/C-terminal PARP2 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 203.27, ALogP 2.56, HBA 4, HBD 0, PSA 30.19, QED 0.56
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(Nc2ccccc2Cl)ncc1C(=O)Nc1ccccc1-c1ccccc1
InChIKey: PVVIHCLVLRBRAA-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 4840 nM (pChEMBL 5.320000171661377)
Descriptors: MW 604.14, ALogP 5.53, HBA 7, HBD 6, PSA 140.3, QED 0.09
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC1=O
InChIKey: BRUWMNAVHYGUGU-NOAXZGPNSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 = 1672 nM (pChEMBL 5.78000020980835)
Descriptors: MW 1917.14
Compound (SMILES): N#CCOc1cc(F)c2c(c1)CC(CNCCC1CN(c3ccc4c(n3)NC(=O)CO4)C(=O)O1)C2
InChIKey: OUVWZPPMRFXVAK-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase incubated for 80 mins by Transcreener ADP2 FI assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 481.48, ALogP 2.17, HBA 8, HBD 2, PSA 125.81, QED 0.55
Compound (SMILES): CCN(CC)CCCC(C)Nc1cnc(C(=O)Nc2ccc(C)c3cccnc23)cn1
InChIKey: XEPCAIUIHZEYAD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 420.56, ALogP 4.51, HBA 6, HBD 2, PSA 83.04, QED 0.5