lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(-c2sc(NC(=O)Cc3cccc(C)c3)nc2C)ccc1OC
InChIKey: OEDOZOLAOAXOAM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of human recombinant full length GST tagged P14KIII alpha (residues 1 to 854) incubated for 10 mins by ADP-Glo kinase method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.65, ALogP 4.65, HBA 6, HBD 1, PSA 88.6, QED 0.47
Compound (SMILES): CCC(C)C(=O)N1CCC(CC(=O)N2CCCN(Cc3ccc(NC(=O)N[C@@]45C[C@@H]6C[C@@](C)(C[C@@](C)(C6)C4)C5)c(F)c3)CC2)CC1
InChIKey: QOZLXKWDKAWAJS-MGLIASHWSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse soluble epoxide hydrolase using PHOME as substrate assessed as 6-methoxynaphthaldehyde product formation preincubated with compound for 10 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 637.88, ALogP 6.41, HBA 4, HBD 2, PSA 84.99, QED 0.35
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(COc2ccc(CNC(=O)[C@@H]3CCC(=O)N3Cc3ccc(F)cc3)cc2)cc1
InChIKey: NSBUFYDETVPHMH-PMERELPUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 566.63, ALogP 5.05, HBA 5, HBD 3, PSA 113.76, QED 0.23
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(-c2sc(NC(=O)Cc3ccc(OC)c(OC)c3)nc2C)ccc1OC
InChIKey: JBOPUSYCDVECQF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of human recombinant full length GST tagged P14KIII alpha (residues 1 to 854) incubated for 10 mins by ADP-Glo kinase method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533.67, ALogP 4.36, HBA 8, HBD 1, PSA 107.06, QED 0.39
Compound (SMILES): O=C1NC(NCc2ccccc2OC(F)(F)F)=N/C1=C\c1ccc2ncsc2c1
InChIKey: OITUSVUYZAXFTD-AUWJEWJLSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.4, ALogP 3.81, HBA 6, HBD 2, PSA 75.61, QED 0.63
Compound (SMILES): CC(C)(C)c1ccc(CNCC(O)CNC(=O)CC(c2ccccc2)c2ccccc2)cc1
InChIKey: SIQBNBDAWQXJFN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 444.62, ALogP 4.77, HBA 3, HBD 3, PSA 61.36, QED 0.42
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(C(=S)SCC(=O)N(C)C)CC2)n1
InChIKey: PWNNFZVPGJMZEG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal GST-fused full-length human PI3Kalpha (1 to 1068 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 607.71, ALogP 2.22, HBA 12, HBD 0, PSA 104.98, QED 0.37
Compound (SMILES): COC(=O)/C(C#N)=C/c1cn(CC(=O)Nc2ccccn2)c2ccccc12
InChIKey: RXEKVEIWVKKARW-GXDHUFHOSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Inhibition of MCT1 transport activity in human A549 cells using 3-BP as substrate assessed as reduction in intracellular 3-BP level by measuring increase in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 360.37, ALogP 2.75, HBA 6, HBD 1, PSA 97.01, QED 0.43
Compound (SMILES): COC(=O)c1nc(N)n(C(=O)c2ccc(Cl)cc2)n1
InChIKey: KZLYQPMEODCXIY-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 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 280.67, ALogP 0.99, HBA 7, HBD 1, PSA 100.1, QED 0.82
Compound (SMILES): O=C(Nc1cnccc1-c1ccc(F)cc1)c1ccnc(Nc2ccc(C(F)(F)F)cc2)n1
InChIKey: VREUVWWSISDHAV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Displacement of FL-KRREILSRRP[ps]ERYR-NH2 from human recombinant N-terminal His6-tagged GSK-3-beta (14 to 306 residues) H355L mutant expressed in baculovirus-infected Sf21 cells incubated for 20 hrs by fluorescence based analysis
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 453.4, ALogP 5.69, HBA 5, HBD 2, PSA 79.8, QED 0.38
Compound (SMILES): CN(C)C(=O)C(NC(=O)c1cncnc1-c1ccc(C(F)(F)F)cc1)c1cccc(C(F)(F)F)c1
InChIKey: ARHDIJOWZZLNNS-UHFFFAOYSA-N
Target: NKGD2-MICA (PROTEIN COMPLEX), Homo sapiens
UniProt: Q29983
Assay: Inhibition of NKG2D (unknown origin)/MICA (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 496.41, ALogP 4.74, HBA 4, HBD 1, PSA 75.19, QED 0.52
Compound (SMILES): CC(CC(=O)O)c1ccc(OCc2ccc3c(-c4cc(Cl)c(O)c(Cl)c4)nn(C4CCCC4)c3c2)cc1
InChIKey: SOFNUEJFXSIHAE-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Antagonist activity at human CMKLR1 expressed in CHO-K1 cells co-expressing Galpha-16 assessed as change in intracellular calcium concentration incubated for 30 mins in presence of chemerin-9 by FLIPR calcium 5 assay
Measurement: IC50 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 539.46, ALogP 7.99, HBA 5, HBD 2, PSA 84.58, QED 0.24
Compound (SMILES): O=C1Cc2cc(C(=O)N[C@H]3C[C@H]4CC[C@@H](C3)C4S(=O)(=O)CC3CCN(CCCC(F)(F)F)CC3)c(Cl)cc2N1
InChIKey: MPFLRLYMLMEYIF-NSKSYPHZSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of full length recombinant SMYD3 (unknown origin) measured at 24 hrs
Measurement: IC50 = 689 nM (pChEMBL 6.159999847412109)
Descriptors: MW 590.11, ALogP 4.59, HBA 5, HBD 2, PSA 95.58, QED 0.46
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)ccc1C(=O)NC1CCNCC1
InChIKey: DQZNVWQMGFTOJD-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) incubated for 50 mins in presence of substrate/ATP by HTRF assay
Measurement: IC50 = 31.9 nM (pChEMBL 7.5)
Descriptors: MW 512.98, ALogP 4.66, HBA 7, HBD 4, PSA 108.04, QED 0.34
Compound (SMILES): Clc1cccc(COc2ccccc2CNCc2cccnc2)c1
InChIKey: VMYKVGAJFNTRAQ-UHFFFAOYSA-N
Target: N-acetyltransferase Eis (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFK7
Assay: Inhibition of wild-type Mycobacterium tuberculosis Eis expressed in Escherichia coli BL21(DE3) cells incubated for 5 mins by Ellman's method
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 338.84, ALogP 4.6, HBA 3, HBD 1, PSA 34.15, QED 0.68
Compound (SMILES): CN1CCc2cc(C(=O)NC3(c4ccc(Cl)cc4)COC3)sc2C1
InChIKey: UBOWMXHLJCIWRM-UHFFFAOYSA-N
Target: WD repeat-containing protein 91 (SINGLE PROTEIN), Homo sapiens
UniProt: A4D1P6
Assay: Binding affinity to C-terminal His6-tagged truncated WDR91 (unknown origin) (P392 to A747 residues) expressed in baculovirus-infected Sf9 cells assessed as dissociation constant incubated for 72 to 96 hrs by SPR analysis
Measurement: Kd = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 362.88, ALogP 3.04, HBA 4, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): COc1cccc(S(=O)(=O)NC(=O)c2cc3cc(Oc4ccc(Cl)c(Cl)c4)ccc3[nH]2)c1
InChIKey: SITXYIQWTUNFHR-UHFFFAOYSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human Gal-3 expressed in Escherichia coli BL21 (DE3) cells by competitive fluorescence polarization assay
Measurement: Kd = 39200 nM (pChEMBL 4.409999847412109)
Descriptors: MW 491.35, ALogP 5.39, HBA 5, HBD 2, PSA 97.49, QED 0.38
Compound (SMILES): C=C1C(=O)[C@](C)(C(=O)OC)[C@@H](CCc2ccc(NCC(=O)O)cc2)O[C@H]1C
InChIKey: KJLJEOLVIJKZFN-GQWAEJPESA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin) by TRAP assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 375.42, ALogP 2.21, HBA 6, HBD 2, PSA 101.93, QED 0.43
Compound (SMILES): Nc1nn(-c2ccccc2Cl)nc1C(=O)NCc1ccc(C(=O)NO)cc1
InChIKey: XPPMCZXWLSVIKG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 386.8, ALogP 1.55, HBA 7, HBD 4, PSA 135.16, QED 0.39
Compound (SMILES): Cl.O=C(NC(C1CCCCN1)P(=O)(O)O)c1cc2ccccc2s1
InChIKey: FXDGVKBIWHXOID-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of bacterial metallo-beta-lactamase NDM-1 preincubated for 5 mins followed by imipenem addition by spectrophotometer analysis
Measurement: IC50 = 46700 nM (pChEMBL 4.329999923706055)
Descriptors: MW 354.37, ALogP 2.28, HBA 4, HBD 4, PSA 98.66, QED 0.63
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(N)=O)cc2N2CCOCC2)c(Cl)c1Cl
InChIKey: BUEGIWHXHMSZHC-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2 alpha assessed as relaxation of supercoiled plasmid pNO1 DNA incubated for 30 mins by fluorescence based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 397.26, ALogP 2.82, HBA 4, HBD 3, PSA 100.45, QED 0.74
Compound (SMILES): O=C(CN(Cc1ccccc1)Cc1ccco1)Nc1cccc2ccccc12
InChIKey: NOODDATYEDGUGS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine iodide as substrate measured for 3 mins by Ellman's method
Measurement: IC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 370.45, ALogP 5.07, HBA 3, HBD 1, PSA 45.48, QED 0.49
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5ncsc5c4)n3)nc2)CC1
InChIKey: ADHOUZILRSSSHQ-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 = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 499.6, ALogP 3.11, HBA 9, HBD 1, PSA 104.21, QED 0.43
Compound (SMILES): COc1ccc(Cc2nnc(N3CCN(C(=S)Nc4ccc(OC)cc4)CC3)c3ccccc23)cc1
InChIKey: ABZXRAQIVBXXPG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin) by FRET assay
Measurement: IC50 = 84.39 nM (pChEMBL 7.070000171661377)
Descriptors: MW 499.64, ALogP 4.76, HBA 6, HBD 1, PSA 62.75, QED 0.38
Compound (SMILES): CCN1C(=O)N/C(=C\c2c[nH]c3ccccc23)C1=O
InChIKey: MJEFOGAXDOTSLO-GHXNOFRVSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AHR in human HepG2-Lucia AhR cells stably transfected with DRE by luciferase reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 255.28, ALogP 2.08, HBA 2, HBD 2, PSA 65.2, QED 0.64
Compound (SMILES): N#Cc1c(-c2ccccc2Cl)nc2c(/N=N/c3ccc(O)cc3)c(N)nn2c1N
InChIKey: OXMTUQBELVRLOS-OCEACIFDSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) incubated for 5 to 10 mins by fluorometric analysis
Measurement: IC50 = 84830 nM (pChEMBL 4.070000171661377)
Descriptors: MW 404.82, ALogP 4.21, HBA 9, HBD 3, PSA 150.97, QED 0.43
Compound (SMILES): Clc1ccc(COc2ccccc2CNCc2ccccc2)cc1
InChIKey: BXAGAMFYEFKOII-UHFFFAOYSA-N
Target: N-acetyltransferase Eis (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFK7
Assay: Inhibition of wild-type Mycobacterium tuberculosis Eis expressed in Escherichia coli BL21(DE3) cells incubated for 5 mins by Ellman's method
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 337.85, ALogP 5.21, HBA 2, HBD 1, PSA 21.26, QED 0.64
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1ccc(F)cc1Br
InChIKey: QTQQLLXQVBRMJG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition by DTNB-reagent based Ellman's colorimetric assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 431.23, ALogP 3.21, HBA 7, HBD 2, PSA 111.86, QED 0.51
Compound (SMILES): Ic1ncccn1
InChIKey: AXDGIPMYJALRKV-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 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 205.99, ALogP 1.08, HBA 2, HBD 0, PSA 25.78, QED 0.47
Compound (SMILES): CC(C)c1nn(CC(=O)NC2CCOCC2)c(=O)c2cc(NC3COC3)cn12
InChIKey: KBQBVKXTLWUYJT-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 389.46, ALogP 0.73, HBA 8, HBD 2, PSA 98.89, QED 0.76
Compound (SMILES): N#Cc1ccc2c(c1)CCN(c1ccc3[nH]nc(C4CC4)c3c1)C2=O
InChIKey: KEYBUGAFPXNVDQ-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 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 328.38, ALogP 3.51, HBA 3, HBD 1, PSA 72.78, QED 0.78
Compound (SMILES): CS(=O)(=O)Nc1ccc2[nH]c(C(=O)N3CCC(Nc4nccc(Oc5ccc(C(F)(F)F)cc5)n4)CC3)cc2c1
InChIKey: GBLUEUAWJCWQHN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using [2,8-3H]dGTP as substrate by fluorescence based assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 574.59, ALogP 4.86, HBA 7, HBD 3, PSA 129.31, QED 0.29
Compound (SMILES): O=C(NCCCCO)OC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: VGMGLXROFKQVGL-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 441.57, ALogP 2.71, HBA 5, HBD 3, PSA 90.9, QED 0.54
Compound (SMILES): C#C[C@H](CC(N)=O)NC(=O)[C@@H]1C[C@@H](C)CN1C(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: NAWPXXKZQMDSHA-UNEWFSDZSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant AEP (unknown origin) using Z0AAn-Rh110 as peptide substrate measured for 15 to 30 mins by fluorescence assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 451.45, ALogP 1.85, HBA 4, HBD 2, PSA 101.73, QED 0.62
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)Nc2cccc(-c3ccccc3)c2)CC1
InChIKey: KLCDWOVKIZMAPZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopmaine D2L receptor expressed in CHO cell membrane assessed as inhibition constant by competition binding assay
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 444.58, ALogP 4.7, HBA 4, HBD 2, PSA 56.84, QED 0.49
Compound (SMILES): N#Cc1ccc(-c2cccnc2F)cc1Cl
InChIKey: XZEPNLYENYZXCD-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 232.65, ALogP 3.41, HBA 2, HBD 0, PSA 36.68, QED 0.71
Compound (SMILES): COc1cccc(CCn2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)c1
InChIKey: PRENEVVVDXRCMG-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of CK1epsilon (unknown origin)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 520.54, ALogP 3.68, HBA 9, HBD 2, PSA 106.01, QED 0.32
Compound (SMILES): C[C@H](NC(=O)c1c2ccccc2nn1Cc1ccc(Cl)cc1)c1ccc(C(=O)O)cc1
InChIKey: YFPRAGLVCAZTKL-HNNXBMFYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in HEK293 cells assessed as inhibition of PGE2-induced cAMP production measured for 30 mins by Glosensor cAMP assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 433.9, ALogP 4.93, HBA 4, HBD 2, PSA 84.22, QED 0.45
Compound (SMILES): CC[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](C)N)CNC(=O)[C@H](CS(=O)(=O)[O-])NC(=O)/C=C/c2csc(n2)[C@H](Cc2ccc(O)cc2)NC(=O)C(=O)[C@H]([C@@H](C)CC)NC1=O.[Na+]
InChIKey: DYKYAMPHNFQEFK-DZYHNTRWSA-M
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibition of bovine pancreatic alpha chymotrypsin using N-succinyl-Gly-Gly-Phe-p-nitroanilide as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured for 30 mins
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 806.92, ALogP -1.41, HBA 13, HBD 9, PSA 305.18, QED 0.1
Compound (SMILES): CC(F)(F)CN1C(=O)c2[nH]nc(-c3cccc4[nH]c(=O)oc34)c2C1c1ccc(Oc2ccc(Cl)cc2)nn1
InChIKey: YAFZBHCRPYLHFO-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 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 538.9, ALogP 4.95, HBA 7, HBD 2, PSA 130, QED 0.31
Compound (SMILES): Cc1c(-c2ccccc2)cccc1N1C(=O)c2ccc(C(=O)NCCO)cc2C1=O
InChIKey: LQVCVWOVKYNWHK-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of europium-labeled PD-1/biotinylated PD-L1 interaction (unknown origin) preincubated for 15 mins with PD-L1 followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 1885 nM (pChEMBL 5.71999979019165)
Descriptors: MW 400.43, ALogP 3.18, HBA 4, HBD 2, PSA 86.71, QED 0.64
Compound (SMILES): C[C@H](NC(=O)Cn1ncc2sccc2c1=O)c1ccc(F)cc1
InChIKey: AJQFZBWXNWZDPH-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 transfected in CHO-K1 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 42.1 nM (pChEMBL 7.380000114440918)
Descriptors: MW 331.37, ALogP 2.47, HBA 5, HBD 1, PSA 63.99, QED 0.8
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3cc(F)c(F)cc3n2C1c1ccoc1
InChIKey: FVHMEJRGZVLQJG-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 359.33, ALogP 3.76, HBA 6, HBD 1, PSA 69.29, QED 0.72
Compound (SMILES): COCCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2ccccc2F)=C1C
InChIKey: SGLMAAVBWPIREL-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 431.89, ALogP 4.46, HBA 4, HBD 0, PSA 55.84, QED 0.61
Compound (SMILES): O=c1nc(NC2CCC2)n2ccc(C(F)(F)F)cc2c1-c1ccccc1F
InChIKey: LCWIQCMCBQXSID-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 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 377.34, ALogP 4.48, HBA 4, HBD 1, PSA 46.4, QED 0.68
Compound (SMILES): CN(CCC=C(c1ccccc1)c1ccccc1)C(CN)C(=O)NCc1ccccc1Cl
InChIKey: KQZIIVGAEDLVIH-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 448.01, ALogP 4.74, HBA 3, HBD 2, PSA 58.36, QED 0.47
Compound (SMILES): C[C@]12C[C@@H]3C[C@](C)(C1)C[C@@](NC(=O)Nc1ccc(C(=O)N4CCN(CCO)CC4)cc1F)(C3)C2
InChIKey: ZSFUHZWXHWXOJY-LRBJVWHZSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse soluble epoxide hydrolase using PHOME as substrate assessed as 6-methoxynaphthaldehyde product formation preincubated with compound for 10 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 472.61, ALogP 3.45, HBA 4, HBD 3, PSA 84.91, QED 0.61
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1ccc(CNC(=O)c2nn(-c3ccccc3)nc2N)cc1
InChIKey: COAWJUWYLXBVQV-CCEZHUSRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 453.51, ALogP 3.01, HBA 7, HBD 4, PSA 140.95, QED 0.25
Compound (SMILES): C1=NC=NC1CCC(Cc1ccccc1)c1ccccc1
InChIKey: GAYOKITVXRCQIL-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 = 7498.94 nM (pChEMBL 5.119999885559082)
Descriptors: MW 276.38, ALogP 4.27, HBA 2, HBD 0, PSA 24.72, QED 0.75
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cncc(F)c2)s1
InChIKey: FLBKFXXOIUVQRE-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 345.36, ALogP 2.7, HBA 7, HBD 1, PSA 89.89, QED 0.78
Compound (SMILES): [N-]=[N+]=NCCCNC(=O)OC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: ZQTFNRCGHAAYJZ-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 452.56, ALogP 3.64, HBA 5, HBD 2, PSA 119.43, QED 0.27
Compound (SMILES): CC(=O)N1CCc2nc(-c3cccc4[nH]ccc34)nc(N3CCOC[C@H]3C)c2C1
InChIKey: IHZBRAUESAROJP-CQSZACIVSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) using peptide as substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 391.48, ALogP 2.75, HBA 5, HBD 1, PSA 74.35, QED 0.73
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)n1)N1[C@H]2CC[C@@H]1c1c[nH]c(=O)cc1C2
InChIKey: OMMLXVMEJJNZCX-JOYOIKCWSA-N
Target: G-protein coupled receptor 65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYL9
Assay: Antagonist activity at recombinant human GPR65 expressed in human 1321N1 cells assessed as reduction in cAMP level incubated for 30 mins by HTRF assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 365.22, ALogP 3.37, HBA 3, HBD 2, PSA 78.09, QED 0.76
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1coc2cccc(O)c2c1=O
InChIKey: HIZPQAZGLLZDJO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate incubated for 15 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 315.71, ALogP 3.4, HBA 4, HBD 2, PSA 79.54, QED 0.76
Compound (SMILES): CCn1c2ccc(CC3CCC3)cc2c2cc(C(=O)NCc3ccc(S(=O)(=O)CC)cc3)ccc21
InChIKey: GPCQRAVDQJKGFQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human RORgammat LBD (265 to 507 residues) expressed in Escherichia coli BL21(DE3) cells incubated for 1 hr FRET assay
Measurement: EC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 488.65, ALogP 5.88, HBA 4, HBD 1, PSA 68.17, QED 0.34
Compound (SMILES): O=C(N[C@@H]1C=C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc(I)c1
InChIKey: WTIFKSFIQUZRRN-JXGKSYOJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to MOR (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 0.021 nM (pChEMBL 10.680000305175781)
Descriptors: MW 554.43, ALogP 4.02, HBA 4, HBD 2, PSA 61.8, QED 0.44
Compound (SMILES): [O-][n+]1cccc(CCOc2cccc3ccccc23)c1
InChIKey: STUDSXIMTDIHCO-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as inhibition of forskolin induced cAMP production pretreated with forskolin for 30 mins followed by compound addition and measured after 18 to 24 hrs by DiscoverX HitHunter cAMP assay
Measurement: EC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 265.31, ALogP 3.09, HBA 2, HBD 0, PSA 36.17, QED 0.54
Compound (SMILES): [N-]=[N+]=Nc1ccc2c(c1)B(O)OC2
InChIKey: CKFBETOZPBRHSF-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 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 174.96
Compound (SMILES): CCOC(=O)c1cnc(Nc2ccc(Cl)cc2)nc1NCCCNC(=S)NCCC(=O)O
InChIKey: VMYFUMGWBVWCSU-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 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 480.98, ALogP 2.79, HBA 8, HBD 5, PSA 137.5, QED 0.17
Compound (SMILES): COc1cc(-c2cc3ccc(O)cc3o2)cc(OC)c1OC
InChIKey: KQJLVRXLXOSDNI-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Inhibition of human CGRP1
Measurement: IC50 = 2413 nM (pChEMBL 5.619999885559082)
Descriptors: MW 300.31, ALogP 3.83, HBA 5, HBD 1, PSA 61.06, QED 0.79
Compound (SMILES): COc1cccc2c1Sc1ccccc1C=C2OP(=O)([O-])OC12CC3CC(CC(C3)C1)C2.[Na+]
InChIKey: YFIRESDXMASSIP-UHFFFAOYSA-M
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of 6-OAU induced calcium response incubated for 10 mins by calcium mobilization assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 470.53, ALogP 6.76, HBA 5, HBD 1, PSA 64.99, QED 0.49
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1ncc(C2CC2)cc1S(C)(=O)=O
InChIKey: ACGHLVINNRQZLB-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in HEK-Blue IL-23 cells assessed as reduction in SEAP reporter gene expression by Quanti-blue assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 430.49, ALogP 1.6, HBA 8, HBD 3, PSA 143.04, QED 0.6
Compound (SMILES): CC(=O)NCCNCc1ccc(OCc2cccc(-c3ccccc3)c2C)nc1
InChIKey: OLDRYSNASSVDEG-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Homogenous Time-Resolved Fluorescence (HTRF) Binding Assay: All binding studies were performed in an HTRF assay buffer consisting of dPBS supplemented with 0.1% (withv) bovine serum albumin and 0.05% (v/v) Tween-20. For the PD-1-Ig/PD-L1-His binding assay, inhibitors were pre-incubated with PD-L1-His (10 nM final) for 15 m in 4 μl of assay buffer, followed by addition of PD-1-Ig (20 nM final) in 1 μl of assay buffer and further incubation for 15 m. PD-L1 from either human, cyno, or mouse were used. HTRF detection was achieved using europium crypate-labeled anti-Ig (1 nM final) and allophycocyanin (APC) labeled anti-His (20 nM final). Antibodies were diluted in HTRF detection buffer and 5 μl was dispensed on top of binding reaction. The reaction mixture was allowed to equilibrate for 30 minutes and signal (665 nm/620 nm ratio) was obtained using an EnVision fluorometer. Additional binding assays were established between PD-1-Ig/PD-L2-His (20 & 5 nM, respectively), CD80-His/PD-L1-Ig (100 & 10 nM, respectively) and CD80-His/CTLA4-Ig (10 & 5 nM, respectively). Competition studies between biotinylated SEQ ID NO:71 and human PD-L1-His were performed as follows. Inhibitors were pre-incubated with PD-L1-His (10 nM final) for 60 m in 4 μl of assay buffer followed by addition of biotinylated SEQ ID NO:71 (0.5 nM final) in 1 μl of assay buffer. Binding was allowed to equilibrate for 30 m followed by addition of europium crypated labeled Strepatavidin (2.5 pM final) and APC-labeled anti-His (20 nM final) in 5 μl of HTRF buffer. The reaction was allowed to equilibrate for 30 m and signal (665 nm/620 nm ratio) was obtained using an EnVision fluorometer.
Measurement: IC50 = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 389.5, ALogP 3.86, HBA 4, HBD 2, PSA 63.25, QED 0.55
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ncc(C(=O)NCc3cn(-c4cc(Cl)ccn4)nn3)s2)cc1
InChIKey: DCPVLHWWHLOPSX-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Antagonist activity at mouse P2X7 receptor expressed in HEK293 cells assessed as inhibition of ATP-induced receptor pore formation by propidium iodide dye uptake based fluorescence analysis
Measurement: IC50 = 93.3 nM (pChEMBL 7.03000020980835)
Descriptors: MW 489.97, ALogP 2.74, HBA 9, HBD 2, PSA 131.76, QED 0.41
Compound (SMILES): Fc1ccc(Nc2c3c(nc4cc(Cl)ccc24)CCCC3)cc1Cl
InChIKey: NOLHCVSBSMPRCH-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Activation of human SOS1 mediated nucleotide exchange in presence of BODIPY-GDP by fluorescence based analysis
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 361.25, ALogP 6.3, HBA 2, HBD 1, PSA 24.92, QED 0.58
Compound (SMILES): CC[C@@H](CN1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1)Nc1ncnc2c(C)csc12
InChIKey: VKRNKJOWCXWQFT-HNNXBMFYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 15488.17 nM (pChEMBL 4.809999942779541)
Descriptors: MW 514.5, ALogP 4.5, HBA 7, HBD 1, PSA 78.43, QED 0.5
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2F)CC1)c1n[nH]c2ccccc12
InChIKey: YLGXHKHIKDCOIA-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 membrane incubated for 1 hr by microbeta liquid scintillation counting analysis
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 395.48, ALogP 3.03, HBA 4, HBD 2, PSA 64.26, QED 0.6
Compound (SMILES): CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H](CO)O[C@@H](Sc2ccc(S(N)(=O)=O)cc2)[C@@H]1OC(C)=O
InChIKey: GEPXKKLRMYWXND-ICUGJSFKSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 477.51, ALogP -0.06, HBA 11, HBD 2, PSA 168.52, QED 0.4
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3cnn(CC(=O)NCCCCCC#Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)c3)cc1C(Nc1ccc(Cl)cc1)CC2
InChIKey: QPJCVFSNZRSPGP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to recombinant human BRD3 BD2 (306 to 417 residues) assessed as inhibition constant by fluorescence polarization binding assay
Measurement: Ki = 6.29 nM (pChEMBL 8.199999809265137)
Descriptors: MW 784.32, ALogP 5.68, HBA 10, HBD 3, PSA 156.14, QED 0.09
Compound (SMILES): CCn1c(=O)ccn(Cc2cnc(-c3ccc(F)c(O)c3F)s2)c1=O
InChIKey: ACWSXEQLWLKUFN-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HSD17B13 expressed in HEK293 cells using estradiol as substrate preincubated for 30 mins followed by substrate addition and measured after 3 hrs by rapidfire MS/MS analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 365.36, ALogP 2.19, HBA 7, HBD 1, PSA 77.12, QED 0.77
Compound (SMILES): O=C(COc1ccc(C2CCC(=O)NC2=O)cc1)NCCCCCCNC(=O)COc1ccc(N(CC(F)(F)F)S(=O)(=O)C2CC3OC2C(c2ccc(O)cc2)=C3c2ccc(O)cc2)cc1
InChIKey: SHARBMRRUALJFH-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta (unknown origin) assessed as inhibition constant incubated for 2 hrs by fluorescence polarization assay
Measurement: Ki = 7150 nM (pChEMBL 5.150000095367432)
Descriptors: MW 934.99, ALogP 5.72, HBA 11, HBD 5, PSA 209.9, QED 0.05
Compound (SMILES): CC(=O)NCCc1cc(O)c(O)cc1[C@@H](NC(C)=O)C(=O)c1ccc(O)c(O)c1
InChIKey: LKOSYWKZQSRSLK-LJQANCHMSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) incubated for 1 hr by FRET based Z'lyte assay
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 402.4, ALogP 1.25, HBA 7, HBD 6, PSA 156.19, QED 0.3
Compound (SMILES): CCC(=O)N1CCCN(C(=O)C2CCCN(C(=O)c3ccc(NC(=O)N[C@@]45C[C@@H]6C[C@@](C)(C[C@@](C)(C6)C4)C5)c(F)c3)C2)CC1
InChIKey: MDDFSGQTCDBGNI-OCKHGLHXSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using PHOME as substrate assessed as 6-methoxynaphthaldehyde product formation preincubated with compound for 10 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 609.79, ALogP 5.02, HBA 4, HBD 2, PSA 102.06, QED 0.49
Compound (SMILES): Cc1cc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cnc1-c1nc2c(C(N)=O)cccc2[nH]1
InChIKey: CSGHPSLYQBFKEY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 518.59, ALogP 4.53, HBA 9, HBD 3, PSA 143.53, QED 0.29
Compound (SMILES): O=C(O)c1cc2cc(NC(=O)[C@@H]3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)ccc2[nH]1
InChIKey: WZZLEVNLUGKSFY-QFIPXVFZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: In Vitro Inhibitory Effect of the Compounds of the Present Invention on the Enzymatic Activity of Blood-Coagulation Factor XIa: The following method was used to test the in vitro inhibitory effect of the compounds of the present invention on the activity of human blood-coagulation factor XIa, expressed by the Inhibition constant Ki.Solution preparation: reaction buffer: 0.03M HEPES acid, 0.145M NaCl, 0.005 M KCl, 0.1% PEG-8000, pH=7.5;HEPES 8.499 g, NaCl 8.47 g, KCl 0.3725, PEG 8000 1 g, plus ddH2O 800 ml; the pH was adjusted to 7.4 with HCl, and the volume was metered to 1 L.S2366 substrate stock solution (2 mM): a volume of substrate (25 ml) was dissolved in 23 ml sterile deionized water, aliquoted, and stored at 4° C. in darkness.S2366 substrate working solution: the stock solution was diluted by 4 folds with the reaction buffer before use.FXIa working solution: 1 μl FXIa stock solution was added to 10 ml reaction buffer and thoroughly mixed before use.Method: 15 μl test sample working solution (15 μl DMSO for the control group) and 75 μl FXIa working solution were added to a 96-well plate, and incubated at room temperature for 15 min. Then 60 μl S2366 substrate working solution was added to initiate the reaction. The absorbance at 405 nm for the test compounds was continually assayed once every 3 minutes, and a ΔA-time curve was plotted to calculate the slope as the reaction rate. In accordance with the following equation, IC50 of each test sample when the substrate concentration was 200 μM was calculated with spss 16.0. Inhibition (I %) and Ki of the test samples were calculated in accordance with the follow equations, and the results are shown in Table 1. I %=(V0−Vi)/V0×100 where V0 is the reaction rate in the control wells, and Vi is the reaction rate in the test sample wells; IC50=Ki(1+[S]/Km) where Km=0.2 mM, and [S] is the substrate concentration=200 μM.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 515.92, ALogP 3.45, HBA 8, HBD 3, PSA 147.79, QED 0.32
Compound (SMILES): CNC(=O)Nc1cc(NC(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)ccn1
InChIKey: IVTMJHXAJSJIJB-GRXQJBFDSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 508.5, ALogP -0.18, HBA 12, HBD 6, PSA 207.36, QED 0.21
Compound (SMILES): COCCCN(C(=O)[C@H]1O[C@@H](n2cc(-c3ccn(C)n3)c3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CCNCC1
InChIKey: IURSMTTZFIKUIM-CMCWBKRRSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 514.59, ALogP -0.35, HBA 12, HBD 4, PSA 165.81, QED 0.29
Compound (SMILES): CCN(c1cc(-c2ccc(N(Cc3ccccc3)C(=O)c3cc(C(C)C)c(O)cc3O)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: HIJMJWTZLFTDQQ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 756.94, ALogP 8.28, HBA 7, HBD 4, PSA 135.2, QED 0.1
Compound (SMILES): CN(C)[C@H](CNC(=O)[C@H]1C[C@]1(C)c1ccccc1)Cc1ccc(O)cc1
InChIKey: OHCSLZBJYLQKQX-CZTZKLFOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor stably transfected in CHO cells assessed as decrease in DAMGO induced receptor activation by cAMP assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 352.48, ALogP 2.96, HBA 3, HBD 2, PSA 52.57, QED 0.81
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(Nc2ccccc2Cl)ncc1C(=O)N1CCC(c2ccccc2)CC1
InChIKey: POMGZNBXQOCGEE-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 = 3539.97 nM (pChEMBL 5.449999809265137)
Descriptors: MW 596.16, ALogP 4.63, HBA 7, HBD 5, PSA 131.51, QED 0.15
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NNC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](Cc3c[nH]cn3)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N2
InChIKey: XUYBQHLLQLBEMP-GWVTULHFSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human ACE (30 to 1261 residues) using MCA-RPPGFSAFK-Dnp-OH as substrate by fluorescence based analysis
Measurement: IC50 > 40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 2130.57
Compound (SMILES): O=C(O)C(F)(F)F.OC[C@H]1N[C@H](CCCCCCCCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: QGYHMUFCYROHIT-BXADTJMMSA-N
Target: Alpha-galactosidase (SINGLE PROTEIN), Coffea arabica
UniProt: Q42656
Assay: Inhibition of coffee bean alpha-galactosidase
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 381.51, ALogP 1.47, HBA 6, HBD 6, PSA 113.18, QED 0.32
Compound (SMILES): O=C1/C(=C/c2ccc3c(c2)OCO3)CCc2cc(O)ccc21
InChIKey: MQOMXMVZYWYQDE-NTUHNPAUSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF enolase activity using phenylpyruvate as substrate
Measurement: IC50 = 65800 nM (pChEMBL 4.179999828338623)
Descriptors: MW 294.31, ALogP 3.33, HBA 4, HBD 1, PSA 55.76, QED 0.82
Compound (SMILES): CCOC(=O)C1Cc2nc(-c3ccc(Cl)c(Cl)c3)n(-c3ccnc(N[C@H]4CCCN(C(=O)C5CC5)C4)n3)c2C1
InChIKey: QWBLRTCRXZETHI-GGYWPGCISA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) incubated for 20 mins in presence of 33P-ATP
Measurement: IC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 569.49, ALogP 4.73, HBA 8, HBD 1, PSA 102.24, QED 0.41
Compound (SMILES): Cc1cc(CN2C(=O)CN(c3ccc(S(C)(=O)=O)cc3)C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: ITYMIRGASNNRFK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta transfected in african green monkey COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 474.54, ALogP 2.92, HBA 6, HBD 1, PSA 121.29, QED 0.61
Compound (SMILES): Cl.O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2c(-c3ccccc3)c[nH]c12
InChIKey: WHIHUZRRIYQILU-QJKPNLTQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity to mouse kappa opioid receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 13.39 nM (pChEMBL 7.869999885559082)
Descriptors: MW 561.68, ALogP 4.9, HBA 5, HBD 4, PSA 97.82, QED 0.28
Compound (SMILES): CC[C@@H](C)[C@@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: WAPLBXQJQBSWSA-IJHMEDHPSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human SUP-T1 cells assessed as inhibition of CXCL12-induced ERK phosphorylation preincubated with 15 mins followed by CXCL12 stimulation and measured after 12 mins by flow cytometry analysis
Measurement: IC50 = 6752 nM (pChEMBL 5.170000076293945)
Descriptors: MW 957.2, ALogP -2.83, HBA 12, HBD 17, PSA 429.55, QED 0.02
Compound (SMILES): O=C1NC(NC2CCC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: AQLWSCZCZJWUMZ-SDQBBNPISA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.37, ALogP 2.27, HBA 5, HBD 2, PSA 66.38, QED 0.84
Compound (SMILES): CN(C)CCCOc1ccc(-c2ccc3ncn(-c4ccc5c(c4)N(S(C)(=O)=O)CC5)c3n2)cn1
InChIKey: UAQIQKBSKGLRNW-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human A549 cells in presence of etoposide by ICW assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 492.61, ALogP 3.14, HBA 8, HBD 0, PSA 93.45, QED 0.35
Compound (SMILES): Cc1ccc(OCCOCCOc2cccc3nc(N)ccc23)c2ccc(N)nc12
InChIKey: HPBAXSQAKLNUAA-UHFFFAOYSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of NOX-2 dependent superoxide generation in PMA-differentiated human PLB-985 cells incubated for 1 hr by WST-1 based assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 404.47, ALogP 3.73, HBA 7, HBD 2, PSA 105.51, QED 0.43
Compound (SMILES): CN(CCC1CCCCCC1)Cc1c[nH]c2c(OC(=O)N(C)C(C)(C)C)cccc12
InChIKey: IFCAAEQXMGKTFX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 2 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 10042 nM (pChEMBL 5)
Descriptors: MW 413.61, ALogP 6.19, HBA 3, HBD 1, PSA 48.57, QED 0.57
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ccc([C@H](C)Nc3ncc(F)c(N4C(=O)OC[C@@H]4C(C)C)n3)cc2)ccc1N1CCOCC1
InChIKey: LKQDKUOGTAYGPQ-CCLHPLFOSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) expressed in HEK293T cells assessed as inhibition of 2-HG generation measured after 48 hrs by LC-MS/MS analysis
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 589.67, ALogP 5.47, HBA 9, HBD 3, PSA 120.95, QED 0.26
Compound (SMILES): N#Cc1ccc(-c2cccc3c(C#N)c(O)c(C(=O)CCC(=O)O)nc23)cc1
InChIKey: FFAZOCXVUUFNJO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of human recombinant KDM4A assessed as decarboxylation of [1-14C] alphaKG at pH 7.4 using H3K9me3 as substrates incubated for 1 hr
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 371.35, ALogP 3.4, HBA 6, HBD 2, PSA 135.07, QED 0.66
Compound (SMILES): O=C1CC(c2nc(-c3ccc(F)c4cn[nH]c34)no2)CCCN1c1ccc(C(F)(F)F)cc1
InChIKey: SNNKPTXYOVYAJW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated intracellular cAMP accumulation measured after 30 mins by Glosensor assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.4, ALogP 5.07, HBA 5, HBD 1, PSA 87.91, QED 0.43