lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(Cc1ccc(C(=O)O)cc1)C(=O)C1=Cc2cc(C(C)(C)C)ccc2OC1
InChIKey: ZGKHLOUEBQRUQB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 379.46, ALogP 4.12, HBA 3, HBD 1, PSA 66.84, QED 0.87
Compound (SMILES): COc1ccc(-c2ncc3c(cc(CN4CC[C@H](N)C4)n3C)c2-c2ccc(C#N)c(F)c2)cc1
InChIKey: LGJPCRCVBDHQMX-FQEVSTJZSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal GST-tagged recombinant human LSD1 (172 to 852 residues) expressed in Baculovirus insect cells using Bio-H3K4me2 (1 to 24 residues) as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 325.8 nM (pChEMBL 6.489999771118164)
Descriptors: MW 455.54, ALogP 4.46, HBA 6, HBD 1, PSA 80.1, QED 0.48
Compound (SMILES): NC(=S)c1cccc(-c2cn(C3CCOCC3)c3c(Cl)c(CNC(=O)C4CC5(C4)CN(CCOCc4cncs4)C5)ccc23)c1
InChIKey: GEMBWWNKIHTRGO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of ASH1L SET domain (2046 to 2330 residues)(unknown origin) incubated for 1 hr by FP assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 664.3, ALogP 5.95, HBA 8, HBD 2, PSA 94.64, QED 0.15
Compound (SMILES): CC(=O)Oc1cc(C)c2c(c1)CC[C@@](C)(CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)O2
InChIKey: LSPZGEMJFARJSN-QSHPFJJQSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to wildtype KRAS (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 438.65, ALogP 8.2, HBA 3, HBD 0, PSA 35.53, QED 0.21
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCCCCCCCCC(=O)NO)c4)c3)cc2)no1
InChIKey: VHWKIKXBARDVGT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed substrate addition and measured after 1 hr by caliper EZ reader II analysis
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 603.72, ALogP 7.29, HBA 9, HBD 4, PSA 156.43, QED 0.06
Compound (SMILES): CSCCC(NC(=O)c1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: QUHGBVXIBSTRTC-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of full length C-terminal his6/FLAG-tagged BRM (unknown origin) (1 to 1590 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 411.55, ALogP 4.3, HBA 5, HBD 2, PSA 71.09, QED 0.58
Compound (SMILES): CC1CC1(C)c1cc(F)cc(C(=O)NC[C@@H](N)C(=O)O)c1
InChIKey: LUQWRVOTMZKSON-UEMDCWBHSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Displacement of [3H]-MDL105519 from GluN1 LBD (unknown origin) incubated for 30 mins by SPA
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 294.33, ALogP 1.26, HBA 3, HBD 3, PSA 92.42, QED 0.76
Compound (SMILES): COc1cc2nccc(Nc3ccc(CC(=O)NO)cc3)c2cc1OC
InChIKey: AAXJERWIPVPYFG-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human recombinant ENPP1 at pH 7.5
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 353.38, ALogP 3.04, HBA 6, HBD 3, PSA 92.71, QED 0.47
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc(N3CCN(S(N)(=O)=O)CC3)c(C#N)c2)n1
InChIKey: AFGQFVVCWRJVGZ-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as inhibition of biotin deoxyuridine triphosphate incorporation into cDNA using DIG-labelled dNTP preincubated with compound for 1 hr followed by substrate addition in presence of biotin-labeled dNTPs by ELISA analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 530.61, ALogP 3.36, HBA 9, HBD 2, PSA 161.26, QED 0.44
Compound (SMILES): Cl.Cl.O=C(NCc1ccc(OCC(O)CN2CCN(c3nsc4ccccc34)CC2)cc1)N(Cc1ccc(F)cc1)C1CCNCC1
InChIKey: YGEMKVJZVWSHGM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5HTR2A (unknown origin) assessed as inhibition of 5-HTR2A
Measurement: IC50 = 54.18 nM (pChEMBL 7.269999980926514)
Descriptors: MW 632.81, ALogP 4.46, HBA 8, HBD 3, PSA 93.2, QED 0.22
Compound (SMILES): COc1ccc(-c2csc(C(=O)NOCCCCCC(=O)NO)n2)cc1
InChIKey: LAFLKLWIJPLLQL-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using RHKKAc as fluorogenic substrate incubated for 90 mins by fluorescence based analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 379.44, ALogP 2.55, HBA 7, HBD 3, PSA 109.78, QED 0.33
Compound (SMILES): COc1ccc(F)cc1[C@H](Cn1c(=O)n([C@H]2C[C@@](C)(C(=O)O)C2)c(=O)c2c(C)c(-c3ncco3)sc21)O[C@H]1CC[C@@H](O)CC1
InChIKey: ZJHOBYLAMRRTHA-KIXOAKCOSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human ACC1 using acetyl-Co A as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 627.69, ALogP 4.82, HBA 11, HBD 2, PSA 146.02, QED 0.27
Compound (SMILES): CCCc1ccc(C(=O)/C=C/c2cc(C(=O)O)ccc2O)cc1
InChIKey: OTQIFMZGHKZITJ-CSKARUKUSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 30 mins followed by substrate addition by absorbance based analysis
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 310.35, ALogP 3.94, HBA 3, HBD 2, PSA 74.6, QED 0.63
Compound (SMILES): Cl.O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cnn(-c2cccc(C(=O)Nc3cnn(C4CCNCC4)c3)c2)c1
InChIKey: JDTITRHRZBTMMC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 24920 nM (pChEMBL 4.599999904632568)
Descriptors: MW 538.53, ALogP 4.91, HBA 7, HBD 4, PSA 117.9, QED 0.28
Compound (SMILES): NC(=O)NCCC[C@H](NC(=O)[C@H](CCCCNC(=S)CCCC(=O)O)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: MEUMLDUCGAWLCI-OALUTQOASA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 (unknown origin) using Ac-LGKglu-AMC as substrate
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 566.68, ALogP 1.04, HBA 7, HBD 7, PSA 214.97, QED 0.09
Compound (SMILES): Cc1ccc(O)cc1-c1c(N)c(=O)[nH]c2cc(Cl)cnc12
InChIKey: HOEBQLINEIJNTI-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of GST-tagged PKMYT1 (unknown origin) preincubated with compound for 15 mins followed by ATP addition and measured after 60 mins ADP-Glo reagent based microplate reader analysis
Measurement: IC50 = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 301.73, ALogP 2.84, HBA 4, HBD 3, PSA 92, QED 0.64
Compound (SMILES): [2H]C([2H])([2H])C([2H])([2H])Oc1ccc2nc(S(N)(=O)=O)sc2c1
InChIKey: OUZWUKMCLIBBOG-ZBJDZAJPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA I assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 258.32, ALogP 1.34, HBA 5, HBD 1, PSA 82.28, QED 0.9
Compound (SMILES): CNC1=NC(=O)C2(CCc3ncccc32)c2cc(C3CC3)cc(F)c21
InChIKey: OIXJBIDIUCVRIE-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) assessed as release of inorganic phosphate using ATP/L-methionine pre-incubated for 30 mins followed by substrate addition measured after 2.5 hrs by colorimetric assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 335.38, ALogP 2.84, HBA 3, HBD 1, PSA 54.35, QED 0.87
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCCC[C@H](NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cncn4CCCCCCCCc4ccccc4)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]4CCCN4C(C)=O)[C@@H](C)OP(=O)(O)O)C(N)=O)cc3OC)nc2N1C1CCCC1
InChIKey: RUMQYEUDCFUZCJ-NHAIDHRXSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Displacement of biotin-Ahx-PMQSpTPLN from myc-tagged Plk1 in cytosolic lysates (unknown origin) preincubated for 1 hr followed by biotinylated probe addition and measured after 1 hr by ELISA
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 1979.24
Compound (SMILES): OCCOCCOc1cc(-c2ccccc2)nc2c(-c3ccccc3)cnn12
InChIKey: BQNCNKLJXVCBNL-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AHR receptor in human Huh-7 cells transfected with CYP1A1 regulated luciferase reporter gene assessed as inhibition of TCDD-induced receptor activation incubated for 20 hrs by dual luciferase assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 375.43, ALogP 3.45, HBA 6, HBD 1, PSA 68.88, QED 0.48
Compound (SMILES): COc1ccccc1N1CCN(c2ncnc3sc4c(c23)CCNC4)CC1.O=C(O)C(F)(F)F
InChIKey: MPQBDJWDGHFXIM-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant N-terminal his-6 tagged human CK2alpha extracted from Escherichia coli C41 (DE3) cells using H-RRRDDDSDDD-NH2 as substrate incubated for 10 mins in presence of ATP by radiometric kinase assay
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 381.51, ALogP 2.67, HBA 7, HBD 1, PSA 53.52, QED 0.75
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2ccccc2)CN(CC(F)(F)F)C1=O)c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: GQFQWJCQTSEIGV-RLACGHOJSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of 125I-hCGRP from human CLR/RAMP1 receptor expressed from HEK293 cell membrane coexpressing CLR/RAMP1 assessed as dissociation constant
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 548.57, ALogP 4.14, HBA 4, HBD 2, PSA 91.4, QED 0.51
Compound (SMILES): Cc1cc(-c2ccc(C#N)cc2)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(=O)(=O)NCCO)cc3)CC2)ncc1CO
InChIKey: KXFLRQLDFFDBFU-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
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 642.78, ALogP 4.26, HBA 10, HBD 4, PSA 160.7, QED 0.18
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)c1cc(-n2cc(-c3ccccc3)nn2)ccc1O
InChIKey: WJPMKTWPASICDU-XYOKQWHBSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 401.85, ALogP 5.19, HBA 5, HBD 1, PSA 68.01, QED 0.37
Compound (SMILES): Cc1nc(NC(=O)Nc2ccc(N3CCN(C)CC3)cc2)ccc1Oc1c[nH]c2ncc(Cl)cc12
InChIKey: DMPLBRDUBFVJDH-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R (unknown origin)
Measurement: IC50 = 593.2 nM (pChEMBL 6.230000019073486)
Descriptors: MW 491.98, ALogP 5.11, HBA 6, HBD 3, PSA 98.41, QED 0.36
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3ccc(C(=O)N4CCN(Nc5ncc6c(C)cc(=O)n(C7CCCC7)c6n5)CC4)cc3)nc2c1
InChIKey: FCLDCLBMVLLMFH-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of full length recombinant human CDK6/CyclinD3 co-expressed by baculovirus in Sf9 insect cells using histone H1 as substrate by ADP-glo kinase assay
Measurement: IC50 = 98.4 nM (pChEMBL 7.010000228881836)
Descriptors: MW 636.71, ALogP 3.92, HBA 11, HBD 2, PSA 147.57, QED 0.27
Compound (SMILES): O=C(COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2C#Cc2cccc(C(F)(F)F)c2)cc1)NC1CC1
InChIKey: HIJWOITYGSFOAU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of PTPN22 (unknown origin) using pNPP as substrate incubated for 60 mins by spectrophotometry
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 535.47, ALogP 5.58, HBA 5, HBD 3, PSA 109, QED 0.28
Compound (SMILES): Cl.O=C([C@@H]1CCCN1)N1Cc2ccc(-c3cccc(-c4ccccc4)c3Cl)cc2C1
InChIKey: VRWIMQYCUSBOKW-BQAIUKQQSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of PD-1/PD-L1 (unknown origin) by HTRF analysis
Measurement: IC50 = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 402.93, ALogP 5.27, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): O=C(O)CCCCOc1c(O)ccc2cc(-c3ccc(OC(F)F)c(OCC4CC4)c3)oc12
InChIKey: QUMFWDBWCDOWIZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 (86 to 413 residues) extracted from Escherichia coli BL21 cells using 3H-cAMP/3H-cGMP as substrate preincubated with compound for 15 mins followed by substrate addition by liquid scintillation counter
Measurement: IC50 = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 462.45, ALogP 5.83, HBA 6, HBD 2, PSA 98.36, QED 0.33
Compound (SMILES): C[C@@H](OC(=O)Nc1c(-c2ccc(NS(=O)(=O)CC#N)cc2)nnn1C)c1ccccc1Cl
InChIKey: HRFKPOIZLFMZBA-CYBMUJFWSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPA1 receptor in serum starved human TWNT-4 cells assessed as nuclear translocation pre-incubated for 1 hr followed by LPA stimulation and measured after 30 min by MRTF-A assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 474.93, ALogP 3.71, HBA 8, HBD 2, PSA 139, QED 0.53
Compound (SMILES): NC(=O)c1cnccc1Nc1cnnc(-c2cc(Cl)ccc2F)c1
InChIKey: VJTGMTFDVJSHOT-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK5 (80 to end residues) expressed in baculovirus infected Sf9 insect cells using ALK5 peptide as substrate incubated for 2 hrs in presence of ATP by ADP-Glo assay
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 343.75, ALogP 3.17, HBA 5, HBD 2, PSA 93.79, QED 0.76
Compound (SMILES): CCCn1cc(-n2cc(C(=O)Nc3ccccc3)c3c4ccccc4n(C)c(=O)c32)cn1
InChIKey: FIINNNZGKITFKM-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using LPC 16:0 as substrate assessed as choline release from LPC 16:0 preincubated for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 1365.2 nM (pChEMBL 5.869999885559082)
Descriptors: MW 425.49, ALogP 4.34, HBA 6, HBD 1, PSA 73.85, QED 0.46
Compound (SMILES): CCOC(=O)[C@@H](C)NCc1cc(OC)nc(Nc2cccc(-c3ccccc3)c2C)n1
InChIKey: ZJIZVBHTEZNWAX-QGZVFWFLSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Inhibition of C-terminal His-tagged wild-type human VISTA (1 to 194 residues) extracted from Expi293F cells by MST assay
Measurement: IC50 = 26570 nM (pChEMBL 4.579999923706055)
Descriptors: MW 420.51, ALogP 4.25, HBA 7, HBD 2, PSA 85.37, QED 0.5
Compound (SMILES): O=S1(c2cccc(Cl)c2)=N[Se]c2ccc(Cl)cc21
InChIKey: UHECKSSOWGNJKE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone pan-PPAR green from recombinant GST-tagged human PPAR-gamma ligand binding domain (E235 to Y505 residues) extracted from Escherichia coli BL21 (DE3) cells by TR-FRET assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 363.13
Compound (SMILES): CC[C@@H](c1cc(-c2ccc(N)nc2F)ccn1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cnnn2)cc1=O
InChIKey: NAHSFBAVSUSKTK-NRFANRHFSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using p-Glu-Pro-Arg-pNA.HCl as substrate incubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader analysis
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 532.97, ALogP 4.33, HBA 10, HBD 1, PSA 126.63, QED 0.31
Compound (SMILES): CCN(CC)C1CCN(C(=O)NCc2ccc(CN3CCC(C)CC3)cc2)C1
InChIKey: ZYZBIUQNETXTIY-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K1
Assay: Binding affinity to 15N-labeled DNMT3A PWWP domain (unknown origin) assessed as dissociation constant by NMR analysis
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 386.58, ALogP 3.54, HBA 3, HBD 1, PSA 38.82, QED 0.78
Compound (SMILES): Cc1ccc2c(c1)NC(=S)C2
InChIKey: YCSRYPJGUGUNGB-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Botulinum neurotoxins A light chain using SNAPtideflP6 as substrate by SNAPtide assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 163.24, ALogP 2.29, HBA 1, HBD 1, PSA 12.03, QED 0.59
Compound (SMILES): O=C1c2c(sc3c2CCCCC3)OC(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1
InChIKey: FWOXSNHURMDZPC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) incubated for 40 mins in presence of substrate
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 444.38, ALogP 7.06, HBA 3, HBD 0, PSA 29.54, QED 0.4
Compound (SMILES): Cc1ccc(OCCN(C)C)cc1C(=O)N[C@H](C)c1cc(-c2cnn(CC(F)(F)F)c2)cc(-c2cccs2)c1
InChIKey: JSWKCZNBFYYOSH-HXUWFJFHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease using Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by by FRET based enzymatic assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 556.65, ALogP 6.58, HBA 6, HBD 1, PSA 59.39, QED 0.24
Compound (SMILES): C=CC(=O)Nc1ccc(OC)c(Nc2cc(-c3[nH]c(SC)nc3-c3cccc(NC(=O)c4c(F)ccc(O)c4CN4Cc5ccccc5C4=O)c3)ccn2)c1
InChIKey: YNMSPOFPLYDBPS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Irreversible inhibition of EGFR L858R/T790M/C797S mutant (696 to 1022 residues) (unknown origin) extracted from baculovirus infected Sf9 insect cells in presence of ATP by HTRF assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 755.83, ALogP 7.99, HBA 9, HBD 5, PSA 161.57, QED 0.06
Compound (SMILES): Nc1nc(N2CCNCC2)cnc1Sc1cccc(Cl)c1Cl
InChIKey: HFXGVBUYBVYPPI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of His-tagged full-length recombinant SHP2 (unknown origin) using bisphosphorylated IRS-1 peptide/DiFMUP as substrate preincubated with compound and bisphosphorylated IRS-1 peptide for 40 mins followed by DiFMUP addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 356.28, ALogP 2.93, HBA 6, HBD 2, PSA 67.07, QED 0.88
Compound (SMILES): CC#CC(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)cc1
InChIKey: XPOBVUCONZXHRQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 = 2207 nM (pChEMBL 5.659999847412109)
Descriptors: MW 516.56, ALogP 4.93, HBA 7, HBD 2, PSA 124.5, QED 0.31
Compound (SMILES): [2H]C([2H])([2H])NC1=NC(=O)[C@]2(CCc3ncccc32)c2cc(C(C)(F)F)ccc21
InChIKey: PFTZYFOUUADGIB-KQRZERNSSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) assessed as release of inorganic phosphate using ATP/L-methionine pre-incubated for 30 mins followed by substrate addition measured after 2.5 hrs by colorimetric assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 341.36, ALogP 2.93, HBA 3, HBD 1, PSA 54.35, QED 0.87
Compound (SMILES): O=C(O)CC(CN1CC(C(F)(F)CCc2ccc3c(n2)NCCC3)C1)c1ccnc(OC2CC2)c1
InChIKey: VODPNFVUMVXYAW-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta6 in human K562 cells using GST-LAP1 as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 486.56, ALogP 4.13, HBA 6, HBD 2, PSA 87.58, QED 0.49
Compound (SMILES): CCN1C(=O)/C(=C2/C(=O)Nc3ccc(OC)cc32)S/C1=N\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: ZNNWBWXPBPIINH-XRUXVDJSSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 96.9 nM (pChEMBL 7.010000228881836)
Descriptors: MW 473.54, ALogP 1.98, HBA 8, HBD 3, PSA 143.19, QED 0.44
Compound (SMILES): O=C(N[C@H]1C[C@@H](c2ccccc2)CN(CC(F)(F)F)C1=O)c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: DKUREEWHAQZNFI-ZLIGTFTASA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of 125I-hCGRP from human CLR/RAMP1 receptor expressed from HEK293 cell membrane coexpressing CLR/RAMP1 assessed as dissociation constant
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 534.54, ALogP 3.75, HBA 4, HBD 2, PSA 91.4, QED 0.53
Compound (SMILES): Nc1nc2cc(CC[C@H]3C[C@@H](n4ccc5c(N6CCOCC6)ncnc54)[C@H](O)[C@@H]3O)ccc2cc1Br
InChIKey: UQWCCALZZUCIMI-VAFVZNMKSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using histone H4/SAM as substrate incubated for 150 mins by AlphaLISA assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 553.46, ALogP 3.08, HBA 9, HBD 3, PSA 122.55, QED 0.34
Compound (SMILES): Cc1cc(=O)[nH]c2cc(NC(=O)[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc12
InChIKey: YPNMOPKKRSKBBY-KSVNGYGVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 8His and SUMO tagged SARS-CoV-2 nsp14 N7-methyltransferase activity extracted from Escherichia coli using S-Adenosyl-L-methionine as substrate incubated for 30 mins by mass spectrometry
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 437.42, ALogP -0.18, HBA 10, HBD 5, PSA 181.27, QED 0.29
Compound (SMILES): O=C(Nc1nccc2ccccc12)c1cccc(-c2ccc(CN3CCOCC3)cc2)c1
InChIKey: SYRKRJLDVKXBOY-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 1 hr by fluorescence based multifunctional microplate reader analysis
Measurement: IC50 = 262.3 nM (pChEMBL 6.579999923706055)
Descriptors: MW 423.52, ALogP 4.99, HBA 4, HBD 1, PSA 54.46, QED 0.49
Compound (SMILES): Cl.O[C@H](c1cc(-c2ccccc2)nc2c1ccc1ccccc12)[C@@H]1CCCCN1
InChIKey: ZAWPIWUEZXQBGS-RKGTXJDOSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15357
Assay: Inhibition of recombinant SHIP-2 (unknown origin) using PtdIns(3,4,5)P3 as substrate incubated for 30 mins by malachite green solution based analysis
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 368.48, ALogP 5.23, HBA 3, HBD 2, PSA 45.15, QED 0.49
Compound (SMILES): C=C(F)C(=O)N1CCc2cc(-c3c(-c4ccc(Oc5nccc(C)n5)cc4)c(C(N)=O)c4cnc(C)cn34)ccc21
InChIKey: LHSUKKFHYTVMGP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 548.58, ALogP 5.34, HBA 7, HBD 1, PSA 115.71, QED 0.29
Compound (SMILES): C/C=C1/CN2CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@H]23)Nc1ccc(-c2ccccc2)cc14
InChIKey: IXIMMGAZGAMMRM-UPAYQMKHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by HitHunter assay based luminescence analysis
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 398.51, ALogP 4.5, HBA 4, HBD 1, PSA 41.57, QED 0.6
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1ccc(-c2ccccc2-c2ccccc2)o1
InChIKey: BSVRWJMURIJNSN-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at wildtype human GPR17 expressed in human 1321N1 cells co-expressing pLVX-IRES assessed as inhibition of MDL29,951-induced calcium mobilization preincubated for 30 mins followed by MDL29,951 addition and measured immediately by plate reader analysis
Measurement: IC50 = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 383.4, ALogP 5.56, HBA 3, HBD 2, PSA 79.54, QED 0.47
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3ccc(C(=O)NCCCCNc4ncc5c(C)cc(=O)n(C6CCCC6)c5n4)cc3)nc2c1
InChIKey: KCCSNQPSNMVXNI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4 bromodomain 1 (49 to 170 residues) incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 367.15 nM (pChEMBL 6.429999828338623)
Descriptors: MW 623.71, ALogP 4.76, HBA 10, HBD 3, PSA 153.12, QED 0.18
Compound (SMILES): CN(C)C(=O)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
InChIKey: CMJOHXYUZACSSL-UHFFFAOYSA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Binding affinity to N-terminal recombinant 6His-tagged PCNA (unknown origin) extracted from Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 523.11, ALogP 4.02, HBA 3, HBD 1, PSA 49.77, QED 0.62
Compound (SMILES): CN1CC(F)(F)CCN(C)[C@H]2CC[C@@H](C2)Nc2ncc(C(F)(F)F)c(n2)-c2c[nH]c3c(P(C)(C)=O)c(ccc23)C1=O
InChIKey: XDSHGIGIKRXBCF-HOTGVXAUSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 598.56, ALogP 5.27, HBA 6, HBD 2, PSA 94.22, QED 0.29
Compound (SMILES): O=C(NO)c1ccc(Cn2nc(C(=O)Nc3cccc(F)c3)cc2C(F)(F)F)cc1
InChIKey: LZPKUCUSSXDCDE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 1503 nM (pChEMBL 5.820000171661377)
Descriptors: MW 422.34, ALogP 3.46, HBA 5, HBD 3, PSA 96.25, QED 0.33
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2cccc3ccccc23)s1)C(=O)O
InChIKey: OLCPSPZEGJIKKI-CQSZACIVSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Agonist activity at recombinant rat GluN1/GluN2C NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 340.4, ALogP 2.71, HBA 4, HBD 3, PSA 92.42, QED 0.67
Compound (SMILES): O=c1[nH]c(CNCCC2CCN(Cc3ccccc3)CC2)nc2c1cnn2C1CCCC1
InChIKey: CXAJAAIHVWRPHS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin)
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 434.59, ALogP 3.63, HBA 6, HBD 2, PSA 78.84, QED 0.53
Compound (SMILES): C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3C[C@H](N)[C@H](N)C[C@]3(C)[C@H]1CC2.Cl.Cl
InChIKey: LLEFCQCTNSKSSU-AUIRHZNFSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15357
Assay: Inhibition of SHIP-2 (unknown origin) by malachite green solution based fluorescence polarization analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 290.49, ALogP 3.68, HBA 2, HBD 2, PSA 52.04, QED 0.71
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N/N=C/c2ccc(Cl)cc2)c(SCc2ccc(F)cc2)cc1Cl
InChIKey: QEBYMEHWOXOGOE-KBKYJPHKSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins by stopped flow CO2-hydrase assay
Measurement: Ki = 7218 nM (pChEMBL 5.139999866485596)
Descriptors: MW 512.42, ALogP 4.84, HBA 5, HBD 2, PSA 101.62, QED 0.27
Compound (SMILES): N#Cc1ccc(C2SCCC(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: UHDUSYONWNOCAS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant by stopped-flow carbon dioxide hydrase assay
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 373.46, ALogP 2.37, HBA 5, HBD 1, PSA 104.26, QED 0.89
Compound (SMILES): COc1cc(N(C)CCN(C)C)c2cc1Nc1nccc(n1)-c1cc(C#N)n(c1)CCCCC(=O)N2
InChIKey: IAYJBIBTGAREKX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant N-terminal GST-tagged human EGFR T790M/L858R mutant (696 to end residues) extracted from baculovirus infect Sf21 insect cells incubated for 1 hrs by spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 488.6, ALogP 3.69, HBA 9, HBD 2, PSA 111.34, QED 0.56
Compound (SMILES): CNCCC(Oc1cccc2c1OCO2)c1ccc(F)cc1.O=C(O)C(=O)O
InChIKey: NEALHBVDBQJYBB-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]-nisoxetine from NET in rat hippocampal membrane incubated for 8 hrs by liquid scintillation counting method
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 303.33, ALogP 3.28, HBA 4, HBD 1, PSA 39.72, QED 0.89
Compound (SMILES): Cn1cc(-c2ccc3c(c2)ncn3-c2ccc(CC(=O)Nc3cc(C(C)(C)C)n[nH]3)cc2)cn1
InChIKey: DIMFXCQCKDXKIB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 688 nM (pChEMBL 6.159999847412109)
Descriptors: MW 453.55, ALogP 4.63, HBA 6, HBD 2, PSA 93.42, QED 0.41
Compound (SMILES): OC[C@H]1O[C@@H](Sc2cncc(Br)c2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(Cl)c(F)c3)nn2)[C@H]1O
InChIKey: QNDGYTOTVBWFDU-WRNCNIFXSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human Gal-3 assessed as dissociation constant by competitive fluorescence polarization method
Measurement: Kd = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 549.78, ALogP 2.81, HBA 9, HBD 3, PSA 113.52, QED 0.42
Compound (SMILES): CN1CCC2(CCC(n3c(C(F)(F)F)cn4nc(Nc5ccnc(N6CC[C@@H](O)[C@@H](F)C6)n5)cc34)CC2)C1=O
InChIKey: FNHJMNMDHXFBJO-XTDPEOHPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to wild type EGFR (unknown origin) assessed as inhibition constant incubated for 30 mins in presence of ATP by Real-time fluorescence based analysis
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 550.56, ALogP 3.56, HBA 9, HBD 2, PSA 103.82, QED 0.48
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(C(=O)NCCCCC(=O)NO)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: UQXVZDMQSCIACC-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) by fluorescence based assay
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 611.12, ALogP 4.45, HBA 7, HBD 5, PSA 140.03, QED 0.1
Compound (SMILES): CNc1nc(Nc2ccc(N3CCOCC3)cc2C#N)c(C(N)=O)nc1-c1cncc2c1ncn2C
InChIKey: MFNPNFYOUDTBOL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of N-terminal GST-tagged human recombinant GLK (1 to 380 residues) expressed in insect cells using LRRKtide as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo max assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 484.52, ALogP 2.02, HBA 11, HBD 3, PSA 159.9, QED 0.37
Compound (SMILES): CC[C@@H](C)Nc1cc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)ncc1C(=O)NCCC(F)F
InChIKey: MXDOLPJSGCLVEB-CQSZACIVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 534.59, ALogP 3.41, HBA 10, HBD 3, PSA 143.79, QED 0.32
Compound (SMILES): CCc1c(N2CCN(C(=O)c3cnc(Cl)c4cc[nH]c34)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
InChIKey: FKJTVJWJWOENAQ-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal GST-tagged WRN (500 to 946 residues) (unknown origin) expressed in Escherichia coli BL21 cells preincubated with compound for 15 mins followed by DNA and ATP addition by fluorometric helicase assay
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 724.14, ALogP 4.72, HBA 10, HBD 2, PSA 142.75, QED 0.23
Compound (SMILES): C#Cc1ccc2[nH]cc(NC(=O)Nc3ccc4c(c3)OC(F)(F)O4)c2c1
InChIKey: ODQUPFTTXXVYAH-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Inhibition of mouse STING in mouse RAW cells assessed as secreted luciferase reporter of interferon stimulated gene (ISG) measured after 24 hrs incubation by QUANTI-Luc detection assay
Measurement: IC50 = 5454 nM (pChEMBL 5.260000228881836)
Descriptors: MW 355.3, ALogP 4.11, HBA 3, HBD 3, PSA 75.38, QED 0.61
Compound (SMILES): COc1ccc(NC(=O)c2cc3c(C(F)(F)F)cc(Nc4ccc(N5CCNCC5)cc4OC)nc3cc2OC)cc1
InChIKey: LUUSQGGJIVYGID-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96BR1
Assay: Inhibition of N-terminal GST-tagged truncated human SGK3 (119 to 496 residues) extracted from Sf21 cells preincubated for 10 mins followed by substrate/ATP addition measured after 50 mins by fluorescence based analysis
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 581.6, ALogP 5.68, HBA 8, HBD 3, PSA 96.98, QED 0.24
Compound (SMILES): Nc1ccc(C(=O)CCC2CCN(CC3CCCCC3)CC2)c(OCCF)c1
InChIKey: IAIHSEBPXYSHJL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity to human recombinant 5HT4 receptor assessed as inhibition constant incubated for 60 mins
Measurement: Ki = 39.9 nM (pChEMBL 7.400000095367432)
Descriptors: MW 390.54, ALogP 4.87, HBA 4, HBD 1, PSA 55.56, QED 0.48
Compound (SMILES): COC1(C(=O)N[C@@H](CCCNC(=O)CCCCCCN2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4)CC2)c2ccc(-n3cc(F)cn3)nc2)CCN(c2nc(C)cc(Nc3cc(C)[nH]n3)n2)CC1
InChIKey: HHLOGQNUDUOREV-DYJLHVNUSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to GST/His-tagged recombinant human RET V804M mutant extracted from baculovirus incubated for 1 hrs by HTRF assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 1016.2
Compound (SMILES): NS(=O)(=O)c1ccc(CCC(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc1
InChIKey: FUJOAISZGBHNHJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins prior to assay by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 542.59, ALogP 2.1, HBA 7, HBD 2, PSA 143.01, QED 0.47
Compound (SMILES): C[C@@H]1CN(c2cccc(-c3csc(NC(=O)C4(NC(=O)c5ccn(S(C)(=O)=O)c5)CC4)n3)n2)C[C@H](C)O1
InChIKey: UPAKNXCRCLCRLQ-IYBDPMFKSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of C-terminal his6/FLAG-tagged BRG1 (unknown origin) (1 to 1647 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 544.66, ALogP 2.33, HBA 10, HBD 2, PSA 135.52, QED 0.46
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)NCC(F)CCl)cc1
InChIKey: BJTGEFXCGDAAQO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-I-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 296.71, ALogP 1.45, HBA 4, HBD 1, PSA 89.31, QED 0.49
Compound (SMILES): CC(C)C[C@H]1CN2C(=CC3=NC[C@H](CN(C)C)N3C[C@@H]2Cc2ccc(O)cc2)N1CCc1ccccc1
InChIKey: JPNIRYWAIYTFKU-HZFUHODCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig KOR assessed as inhibition constant incubated for 2 hrs by Wallac Betaplate liquid scintillation counting analysis
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 501.72, ALogP 4.08, HBA 6, HBD 1, PSA 45.55, QED 0.56
Compound (SMILES): O=C(NCCCc1ccc2c(n1)NCCC2)C1CCN([C@H](C(=O)O)c2ccccc2)CC1
InChIKey: QKILNLBPJAYAMH-QFIPXVFZSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of fluorescein labeled ACRGDGWC from human Integrin alphaVbeta1 preincubated for 15 mins followed by fluorescein labeled ACRGDGWC addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 436.56, ALogP 3.03, HBA 5, HBD 3, PSA 94.56, QED 0.55
Compound (SMILES): O=C(CCCCCCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4cccc(F)c4)cc3)ccn2)cn1)NO
InChIKey: YAYWBSPIZGSWIB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed substrate addition and measured after 1 hr by caliper EZ reader II analysis
Measurement: IC50 = 292.5 nM (pChEMBL 6.53000020980835)
Descriptors: MW 532.58, ALogP 5.98, HBA 7, HBD 4, PSA 130.4, QED 0.1
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4cccc(NC(=O)c6ccccc6)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: LPZJHUWUXKEHNU-KXFZGPLWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DPDPE from rat DOR expressed in CHO cell membrane assessed as inhibition constant incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 1046.5 nM (pChEMBL 5.980000019073486)
Descriptors: MW 602.73, ALogP 5.83, HBA 6, HBD 1, PSA 77.1, QED 0.26
Compound (SMILES): CC(C)(CO)NC(=O)c1cc(-c2cccs2)n(-c2ccc(Cl)cc2)n1
InChIKey: YWFYRKSMQZRZDV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: EC50 = 788 nM (pChEMBL 6.099999904632568)
Descriptors: MW 375.88, ALogP 3.75, HBA 5, HBD 2, PSA 67.15, QED 0.71
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3cccc(F)c3[S+]([O-])CC)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: WKUPLSNBTBDSLP-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK (unknown origin) phosphorylation by ELISA
Measurement: IC50 = 4.47 nM (pChEMBL 8.350000381469727)
Descriptors: MW 590.13, ALogP 5.01, HBA 9, HBD 3, PSA 117.71, QED 0.19
Compound (SMILES): C[C@H](c1ccccc1)n1c(=O)c(N2CC3CC(C2)N3)nc2cnc(-c3cnc4cccnn34)cc21
InChIKey: LVPWWVPJMBUQDG-IPJUCJBFSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of Nuak1 in HEK293 cells preincubated for 2 hrs followed by substrate addition measured after 3 mins by NanoBRET Target Occupancy assay
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 464.53, ALogP 2.66, HBA 9, HBD 1, PSA 93.24, QED 0.44
Compound (SMILES): O=C(CN1C(=O)Cc2ccc(-c3ccccc3)cc21)NC1(C(=O)O)CCCCC1
InChIKey: RBXBQDLIWWADJM-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of ERAP1 in human HeLa cells assessed as reduction in SINFEKL presentation
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 392.46, ALogP 3.15, HBA 3, HBD 2, PSA 86.71, QED 0.82
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c(Cc3ccc(-c4ccc5c(c4)CCO5)cc3)sc3c2CCOC3)cc1
InChIKey: OCBPJQOTFZWNDP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at EP4 receptor (unknown origin) expressed in HEK293 cells preincubated for 30 mins followed by PGE2 stimulation by GloSensor cAMP assay
Measurement: IC50 = 281.85 nM (pChEMBL 6.550000190734863)
Descriptors: MW 525.63, ALogP 5.64, HBA 5, HBD 2, PSA 84.86, QED 0.33
Compound (SMILES): CCn1c(N[C@H]2C[C@@H](NC(=O)c3ccc(OC)cc3)C2)nc(C2CC2)c(Cl)c1=O
InChIKey: DHQYARJOQITYSO-GASCZTMLSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 7B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP56
Assay: Inhibition of human recombinant PDE7B using cAMP as substrate incubated for 60 mins by chemiluminescence based analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 416.91, ALogP 3.18, HBA 6, HBD 2, PSA 85.25, QED 0.72
Compound (SMILES): Oc1cccc(/C=N/NC(=S)Nc2c3ccccc3nc3ccccc23)c1
InChIKey: PXLGIRMWBZGNPV-LPYMAVHISA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 372.45, ALogP 4.41, HBA 4, HBD 3, PSA 69.54, QED 0.22
Compound (SMILES): Fc1cccc(CNCCCCCCCCNc2ccnc3cc(Cl)ccc23)c1
InChIKey: DHMWKJBQIOFPFD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE by DTNB reagent based Ellman's method
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 413.97, ALogP 6.57, HBA 3, HBD 2, PSA 36.95, QED 0.33
Compound (SMILES): O=C(O)c1cccc2nc(-c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3)cn12
InChIKey: RMIWMNGBIVAOCH-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) incubated for 3 hrs in presence of fluorescein-coactivator peptide by TR-FRET analysis
Measurement: EC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 520.37, ALogP 7.12, HBA 6, HBD 1, PSA 89.86, QED 0.25
Compound (SMILES): COCCN[C@H]1CC[C@H](Nc2nccc(-c3ccc4c(c3)CCNC4=O)n2)CC1
InChIKey: LKIZNAHDTDBORF-IYARVYRRSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of N-terminal GST-tagged recombinant full-length wildtype human CDK9/Cyclin K extracted from baculovirus infected Sf9 cells using RNA polymerase CTD peptide as substrate preincubated for 30 mins followed by substrate and ATP addition and measured after 30 mins by ADP-Glo reagent based assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 395.51, ALogP 2.39, HBA 6, HBD 3, PSA 88.17, QED 0.62
Compound (SMILES): Cn1nc2c(=O)n(C3CC3)ccc2c1[C@](O)(c1ccc(C(F)(F)F)c(C#N)c1)C1CC1
InChIKey: IRYGXVNHZVDKPF-OAQYLSRUSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged recombinant human DHODH (29 to 395 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 428.41, ALogP 3.61, HBA 6, HBD 1, PSA 83.84, QED 0.69
Compound (SMILES): Cc1cc(Nc2ccc3c(n2)CN(C)C32CCOCC2)c(C(N)=O)nc1-c1cccc2c1ncn2C
InChIKey: DXNQTHABJFXIGY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of GLK (unknown origin)
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 483.58, ALogP 3.63, HBA 8, HBD 2, PSA 111.19, QED 0.46
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3cccc(Cl)c3[S+]([O-])C(C)C)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: KSGBBGDWCDUATB-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK (unknown origin) phosphorylation by ELISA
Measurement: IC50 = 7.39 nM (pChEMBL 8.130000114440918)
Descriptors: MW 620.61, ALogP 5.92, HBA 9, HBD 3, PSA 117.71, QED 0.16
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)c(C(=O)OCC(O)CCC)c1O
InChIKey: OYYOFFKNVLWIQU-JTGIGXABSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor extracted from HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by liquid scintillation spectrophotometric analysis
Measurement: Ki = 66.7 nM (pChEMBL 7.179999828338623)
Descriptors: MW 444.61, ALogP 6.16, HBA 5, HBD 3, PSA 86.99, QED 0.22
Compound (SMILES): COC(=O)c1ccc(N2CCN(CCCN3C(=O)CCc4ccccc43)CC2)cc1
InChIKey: ILUSLMFKTMQVSK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor extracted from HEK293 cell membrane assessed as inhibition constant incubated for 1 hrs by radioligand competitive binding based scintillation counter analysis
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 407.51, ALogP 2.96, HBA 5, HBD 0, PSA 53.09, QED 0.69
Compound (SMILES): COc1ccc(Nc2ncc3c(n2)CCCC3=O)cc1OC
InChIKey: DYPUOTCHPNJERO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells assessed as inhibition constant using kynuramine as substrate preincubated with compound for 2 mins followed by substrate addition
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 299.33, ALogP 2.76, HBA 6, HBD 1, PSA 73.34, QED 0.94
Compound (SMILES): CCC(C(=O)Nc1cc(NC2CNC2)ccc1C)n1cc(Cl)cc2nc(SCc3ccc(F)cc3)nc1-2
InChIKey: HEOKJVUWOBSOSB-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease by FRET assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 539.08, ALogP 5.75, HBA 7, HBD 3, PSA 83.87, QED 0.24
Compound (SMILES): COc1ccc2c(c1CN)CN(c1cccc(-c3nncn3[C@@H](C)CC(F)(F)F)n1)C2=O
InChIKey: VDPZJCVJFARIAG-LBPRGKRZSA-N
Target: Lymphocyte cytosolic protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13094
Assay: Inhibition of SLP76 phosphorylation at Ser376 in human Jurkat cells incubated for 30 mins by HTRF assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 446.43, ALogP 3.48, HBA 7, HBD 1, PSA 99.16, QED 0.62