lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C(=O)C(C/C=N/n2c3ccccc3c3ccccc32)COC12C=CC(=O)C=C2
InChIKey: UINTVEZGASXCJW-MFKUBSTISA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) using 3H-SAM as substrate incubated for 1 hr by filter binding method
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 399.45, ALogP 3.51, HBA 5, HBD 0, PSA 63.9, QED 0.63
Compound (SMILES): COc1ccc(-c2cc(NNC(=O)Nc3cc(Cl)nc(OC(C)C)c3)nc3c2cnn3C)cc1
InChIKey: QFFMVYNHHXCCPR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to S1PR2 (unknown origin) by SPR assay
Measurement: Kd = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 481.94, ALogP 4.63, HBA 8, HBD 3, PSA 115.22, QED 0.26
Compound (SMILES): CC(=O)NCCNCc1ccc(S(=O)(=O)N2CCc3c(-c4ccccc4)cccc32)cc1
InChIKey: YZVMIEZLDMNGJF-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD1/Tag1-PD-L1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 and measured after 2 hrs by HTRF analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 449.58, ALogP 3.33, HBA 4, HBD 2, PSA 78.51, QED 0.52
Compound (SMILES): COc1cccc(CNC(=O)c2ccc(-c3cnc4[nH]ccc4c3)cc2OC)c1
InChIKey: WXRXHVSBIRUIFS-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of TNIK (unknown origin)
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 387.44, ALogP 4.18, HBA 4, HBD 2, PSA 76.24, QED 0.52
Compound (SMILES): Cc1cc(Oc2c(C(F)(F)F)ccn(Cc3n[nH]c(=O)n3C)c2=O)ccc1-c1cccc(C#N)c1
InChIKey: XEBVNTAGVSTGSU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 Reverse transcriptase
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 481.43, ALogP 3.98, HBA 7, HBD 1, PSA 105.7, QED 0.46
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)COc1ccc(O)cc1
InChIKey: WXYVFLSKRTUFAE-VZVHPENPSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of recombinant ERAP1 (unknown origin) expressed in baculovirus infected Hi-5 insect cells using L-AMC as substrate by flourescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 540.62, ALogP 1.37, HBA 8, HBD 6, PSA 176, QED 0.18
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1ccc(-c2ccccc2)cc1)C(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCCNC1=O
InChIKey: JDQBRRBXBLENGL-LJWNLINESA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) cells assessed as change in relative fluorescence unit using MCA-TSAVLQSGFRK(DNP)M as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by microplate reader based FRET assay
Measurement: IC50 = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 562.71, ALogP 3.24, HBA 5, HBD 4, PSA 133.47, QED 0.28
Compound (SMILES): Cc1ccc(O)c(Cl)c1-n1c(N)c(C(N)=O)c2nc3ccccc3nc21
InChIKey: XSNFPLSUBIEKQI-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of N-terminal human recombinant PKMYT1 (76 to 362 residues) expressed in Escherichia coli (DE3) RIL preincubated with compound for 15 mins in presence of ATP followed by 1 hr incubation by ADP-glo luminescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 367.8, ALogP 2.92, HBA 6, HBD 3, PSA 120.05, QED 0.5
Compound (SMILES): CC(C)N1C(=O)C(Cc2cccc(Br)c2)COC12C=CC(=O)C=C2
InChIKey: QTLWRTBWHLGBLL-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) using 3H-SAM as substrate incubated for 1 hr by filter binding method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 390.28, ALogP 3.27, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): CC(=O)Nc1cc(Nc2ccccc2)cc(-c2ccnc(NC(=O)C3CCOCC3)c2)c1
InChIKey: FHFQXWQTCMHWQI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99755
Assay: Inhibition of PIP5Kalpha (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 430.51, ALogP 4.82, HBA 5, HBD 3, PSA 92.35, QED 0.52
Compound (SMILES): N#Cc1ccc(/C=C/CN(CC[C@H](N)C(N)=O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1
InChIKey: TXPZIEJEOMCNMA-CFWPDUDRSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of recombinant NNMT (unknown origin) assessed as reduction in MNA concentration incubated for 10 mins measured after 30 mins by LC-MS/MS-MRM analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 507.56, ALogP -0.88, HBA 12, HBD 5, PSA 215.45, QED 0.23
Compound (SMILES): Cc1c(C(C#N)c2ccc(C(C)C)cc2)nc(SC(C)C)[nH]c1=O
InChIKey: DJYWSVRYOFDROM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type p66/p51 HIV-1 reverse transcriptase incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: IC50 = 2149 nM (pChEMBL 5.670000076293945)
Descriptors: MW 341.48, ALogP 4.36, HBA 4, HBD 1, PSA 69.54, QED 0.65
Compound (SMILES): CN1CCC(c2ccc(-c3ccc4ncn(C(C(=O)Nc5nccs5)c5ccccc5)c(=O)c4n3)cc2)CC1
InChIKey: CQSPHAGHHFITRZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of his-GST tagged human EGFR L858R/T790M double mutant expressed in insect cells incubated for 30 mins in presence of ATP by HTRF kinase assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 536.66, ALogP 4.95, HBA 8, HBD 1, PSA 93.01, QED 0.33
Compound (SMILES): [11CH3]Oc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: NAWWYLUQZOLWBT-BJUDXGSMSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin)
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 397.38, ALogP 3.21, HBA 5, HBD 1, PSA 87.21, QED 0.73
Compound (SMILES): CC#Cc1ccc2c(=O)[nH]c(CSc3ncccn3)nc2c1C
InChIKey: VRECINGNBPANGK-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of PARP10 (unknown origin)
Measurement: IC50 = 9280 nM (pChEMBL 5.03000020980835)
Descriptors: MW 322.39, ALogP 2.69, HBA 5, HBD 1, PSA 71.53, QED 0.46
Compound (SMILES): O=C(Cc1ccc2ccccc2c1)NCC1COc2ccccc2O1
InChIKey: BZLVGEPILZQZCE-UHFFFAOYSA-N
Target: Aminoacyl tRNA synthase complex-interacting multifunctional protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13155
Assay: Inhibition of AIMP2-DX2 in human A549 cells by luciferase assay
Measurement: IC50 = 8892 nM (pChEMBL 5.050000190734863)
Descriptors: MW 333.39, ALogP 3.34, HBA 3, HBD 1, PSA 47.56, QED 0.8
Compound (SMILES): O=C(CCn1cc(CCn2nc3c(Br)c(Br)c(Br)c(Br)c3n2)nn1)NO
InChIKey: VQSJAPRQBZTRFP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using fluorogenic substrate measured after 60 mins by fluorescence based assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 616.89, ALogP 3.21, HBA 8, HBD 2, PSA 110.75, QED 0.19
Compound (SMILES): O=C1NC2SC(Cl)=C(c3ccc4c(c3O)CCCC4)C2C(O)=C1c1ccccc1
InChIKey: HMJVPMRBYOUZFX-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase subunit beta-2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43741
Assay: Activation of recombinant AMPK-beta2 (unknown origin) assessed as increase in AMPK phosphorylation by DELFIA fluorescence assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 425.94, ALogP 4.97, HBA 4, HBD 3, PSA 69.56, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)c2ccc(CSCC(NC(=O)OC(C)(C)C)C(=O)O)cc2)cc1
InChIKey: FNYOMDSTRWAGQZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at yeast Gal4-fused human PPARalpha LBD transfected in human HepG2 cells assessed as transactivation by measuring beta-galactosidase activity incubated for 20 hrs by luminometry
Measurement: EC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 429.54, ALogP 4.44, HBA 5, HBD 2, PSA 92.7, QED 0.6
Compound (SMILES): CCOc1cc(CN[C@H]2CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]2NC(C)=O)ccc1-c1ccccc1
InChIKey: WQSVOBGYEMZGPT-KJYTXNCISA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PR/8/1934 (H1N1) neuraminidase using MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based microplate reader method
Measurement: IC50 = 2018.33 nM (pChEMBL 5.699999809265137)
Descriptors: MW 494.63, ALogP 4.7, HBA 5, HBD 3, PSA 96.89, QED 0.4
Compound (SMILES): Cc1cc(C(F)(F)F)cc(N2C(=O)OC[C@H]2C(=O)N(C)c2cccc(Cl)c2F)n1
InChIKey: MLVYYPOQUOHSGF-ZDUSSCGKSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of recombinant human full length DNA polymerase theta using DNA substrate measured after 1 hrs in presence of dNTPs by plate reader assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 431.77, ALogP 4.19, HBA 4, HBD 0, PSA 62.74, QED 0.68
Compound (SMILES): FCCCN1CC(Oc2ccc(Oc3c(-c4ccc(F)cc4CC(F)(F)F)sc4c3ccc3[nH]ncc34)cc2F)C1
InChIKey: MOBMJKFGQNCMFZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells incubated for 24 hrs by Western blot analysis
Measurement: EC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 591.58, ALogP 8.04, HBA 5, HBD 1, PSA 50.38, QED 0.18
Compound (SMILES): O=c1[nH]cc(CSc2ccc(C(F)F)cc2)[nH]c1=O
InChIKey: DLHGRKAZQBZUNQ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant full length human DAO preincubated with compound for 20 mins measured after 4 hrs by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 284.29, ALogP 2.29, HBA 3, HBD 2, PSA 65.72, QED 0.67
Compound (SMILES): N#CN1CCC(C(=O)Nc2ncc(N3CCOCC3)s2)C1
InChIKey: ONIHSXKWNFYNNS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase isozyme L1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09936
Assay: Inhibition of UCHL1 (unknown origin) using Ub-Rho-morpholine as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 307.38, ALogP 0.72, HBA 7, HBD 1, PSA 81.49, QED 0.83
Compound (SMILES): Nc1ccc2c(=O)n(CC(=O)Nc3ccccc3)sc2c1
InChIKey: DWUQOKKZLORGIB-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease using Mca-AVLQSGFRK(Dnp)K as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured every 30 secs for 10 mins by fluorescence based analysis
Measurement: IC50 = 443.1 nM (pChEMBL 6.349999904632568)
Descriptors: MW 299.36, ALogP 2.28, HBA 5, HBD 2, PSA 77.12, QED 0.73
Compound (SMILES): COC1CCN(c2nc3ccccc3c3c2ccn3Cc2cccc(Cl)c2)C1
InChIKey: GOQOEVIDEBVQLT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by fluorometric analysis
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 391.9, ALogP 5.12, HBA 4, HBD 0, PSA 30.29, QED 0.48
Compound (SMILES): NC[C@H]1O[C@@H](O[C@@H](C#Cc2ccccc2)[C@@]23CO[C@@H]([C@H](n4ccc(=O)[nH]c4=O)O2)[C@@H]3O)[C@H](O)[C@@H]1O
InChIKey: QEQDJQYUACSIQL-ULOMPZFWSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1R8
Assay: Inhibition of Staphylococcus aureus MraY assessed as reduction of dansylated lipid I formation using UDP-MurNAcdansylpentapeptide as substrate incubated for 3 to 4 hrs by fluorescence based analysis
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 487.47, ALogP -2.59, HBA 11, HBD 5, PSA 178.49, QED 0.28
Compound (SMILES): CCN1C(=O)CN(C2CCOCC2)c2nc(Nc3cn4ncnc4cc3C)ncc21
InChIKey: GSPJCWYAIWRHLD-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human native full length DNA-PK by ADP-Glo assay
Measurement: IC50 = 3.37 nM (pChEMBL 8.470000267028809)
Descriptors: MW 408.47, ALogP 1.92, HBA 9, HBD 1, PSA 100.78, QED 0.7
Compound (SMILES): COc1c(/N=N/c2cccc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)c2)cnc2ccccc12
InChIKey: YIQCWOGLRHLGOB-BSRQYYOTSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET kinase using IGF1Rtide as substrate incubated for 40 mins and measured by ADP-Glo assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 562.6, ALogP 6.68, HBA 7, HBD 1, PSA 82.42, QED 0.25
Compound (SMILES): O=C(C[C@H](CCN1CCCC(F)(F)C1)NC(=O)c1cc(-c2ccccc2C(F)(F)F)n(C2CCCC2)n1)Nc1nnn[nH]1
InChIKey: YCKUNACEAHBTMG-KRWDZBQOSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 30 mins by TR-FRET based LANCE cAMP assay
Measurement: EC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 609.6, ALogP 4.45, HBA 8, HBD 3, PSA 133.72, QED 0.29
Compound (SMILES): CC(C)n1cc(-c2ccnc3[nH]c(C4CCNCC4)cc23)ccc1=O
InChIKey: QWRPEBKULCXVPH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using FITC-X-GSRTPMY-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins in the presence of 5 mM ATP by plate reader analysis
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 336.44, ALogP 3.44, HBA 4, HBD 2, PSA 62.71, QED 0.77
Compound (SMILES): CCOCCCNC(CO)c1cc(Cl)c(N)c(C(F)(F)F)c1.Cl
InChIKey: VPGAQQLSIVIRKC-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at beta2 adrenoceptor (unknown origin) expressed in HEK293 cells assessed as cAMP accumulation incubated for 60 mins by microplate reader analysis
Measurement: EC50 = 345.4 nM (pChEMBL 6.460000038146973)
Descriptors: MW 340.77, ALogP 2.99, HBA 4, HBD 3, PSA 67.51, QED 0.5
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(Nc3ccc(-c4ccsc4)cc3)ncc2Cl)c1
InChIKey: RHCGVRDKBMISGQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 446.89, ALogP 7.36, HBA 5, HBD 2, PSA 49.84, QED 0.34
Compound (SMILES): Cl.Fc1ccc2[nH]c3c(c2c1)CCNC3c1ccccc1Cl
InChIKey: YGQHDZIFDFUZRT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 300.76, ALogP 4.2, HBA 1, HBD 2, PSA 27.82, QED 0.69
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)n2)ccc1N1CCC(N2CCN(C)CC2)CC1
InChIKey: RSEVUFDNBHHQMG-UDCKCYQBSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged recombinant human JAK1 (866 to 1154 residues) expressed in baculovirus infection system by FRET assay
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 600.12, ALogP 2.12, HBA 11, HBD 3, PSA 124.55, QED 0.39
Compound (SMILES): O=C(Cc1cccc(OC(F)(F)F)c1)Nc1cccc(-c2nc3ccccc3o2)c1
InChIKey: PPNAQNUFNOJUFU-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at human P2Y14R expressed in human HEK293 cells assessed as inhibition of cAMP level incubated for 30 mins by cAMP-glo assay
Measurement: IC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 412.37, ALogP 5.57, HBA 4, HBD 1, PSA 64.36, QED 0.47
Compound (SMILES): CNCc1cc(-c2ccc3c(c2)OCO3)[nH]c1C(=O)NCc1nc(S)c(CO)s1
InChIKey: HAWZYTAPMCRIBZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV-1 reverse transcriptase incubated for 2 hrs by colorimetric assay
Measurement: IC50 = 28100 nM (pChEMBL 4.550000190734863)
Descriptors: MW 432.53, ALogP 2.3, HBA 8, HBD 5, PSA 108.5, QED 0.37
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCn1cc(C(=O)O)nn1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: YCNXCIMCIREETH-VURCRSAKSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) measured by TR-FRET assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 657.69, ALogP -4.85, HBA 13, HBD 12, PSA 350.09, QED 0.03
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CCCCCCCCC(=O)NO)c4)nc3c2)c1
InChIKey: ZCVBFVHTDQMQLA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 603.77, ALogP 5.88, HBA 10, HBD 3, PSA 126.66, QED 0.07
Compound (SMILES): Cc1nnc(N[C@H](C)c2cc(N)cc(C(F)(F)F)n2)c2cc(N3CCOCC3)ncc12
InChIKey: FBQYGYBRSJLUIO-GFCCVEGCSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to N-terminal his-TEV-Avi-tagged human recombinant SOS1 expressed in Escherichia coli assessed as inhibition constant incubated for 10 to 15 mins by HTRF displacement assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 433.44, ALogP 3.34, HBA 8, HBD 2, PSA 102.08, QED 0.65
Compound (SMILES): CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2OC)CC1
InChIKey: LXUDLNPXFDVQEO-VIZCGCQYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using testosterone as substrate in presence of NADPH
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 684.7, ALogP 6.76, HBA 7, HBD 0, PSA 75.21, QED 0.24
Compound (SMILES): COC1=CC(=O)C(CC=C(C)C)(CC=C(C)C)C(=O)/C1=C(O)/C=C/c1ccccc1
InChIKey: FHECBCWIVGBBEG-OKCWMKPZSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Binding affinity to recombinant RIPK2 (unknown origin) measured by surface plasmon resonance analysis
Measurement: Kd = 5360 nM (pChEMBL 5.269999980926514)
Descriptors: MW 406.52, ALogP 5.89, HBA 4, HBD 1, PSA 63.6, QED 0.27
Compound (SMILES): COc1ccc(Cn2nnc(O)c2C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIKey: VNLLULBRBYCTHR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3 transfected in Escherichia coli BL21 (DE) assessed as reduction in NADPH production using S-tetralol as substrate by fluorescence based analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 460.33, ALogP 4.33, HBA 6, HBD 2, PSA 89.27, QED 0.55
Compound (SMILES): Cc1nc2cnc3ccc(-c4ccc5ccccc5c4)cc3c2n1-c1ccc(F)cc1
InChIKey: PNJYUHUXRYSOSQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of N-terminal FLAG-tagged recombinant human mTOR (1362 to end residue) using ULight-4EBP1 peptide as substrate incubated for 30 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 189.7 nM (pChEMBL 6.71999979019165)
Descriptors: MW 403.46, ALogP 6.84, HBA 3, HBD 0, PSA 30.71, QED 0.32
Compound (SMILES): CN1CC=C(c2c(O)cc(O)c3c2NC(c2ccccc2)CC3=O)CC1
InChIKey: HUNVNLOJYDAIBW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin D1 (unknown origin)
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 350.42, ALogP 3.56, HBA 5, HBD 3, PSA 72.8, QED 0.77
Compound (SMILES): O=C(NC(=S)Nc1ccccc1O)c1ccc2c(c1)OCO2
InChIKey: PJFCQUNIFGFYCR-UHFFFAOYSA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2R stably transfected in human 1321N1 cells incubated for 30 mins by Fura-2 AM staining based calcium influx assay
Measurement: IC50 = 1424 nM (pChEMBL 5.849999904632568)
Descriptors: MW 316.34, ALogP 2.25, HBA 5, HBD 3, PSA 79.82, QED 0.58
Compound (SMILES): COC(=O)c1cc(O)c2cc(NC(=O)NCCCCNC(=N)NCCC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2c1
InChIKey: DMXKZVDCWGJXLG-VBHAUSMQSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of human full length recombinant GST-tagged PRMT1 (2 to 371 residues) using histone H4 as substrate incubated for 20 mins in presence of [3H]-SAM by radioisotope-based filter assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 650.7, ALogP 1.17, HBA 13, HBD 9, PSA 254.88, QED 0.05
Compound (SMILES): Clc1ncc(Cl)c(-c2c[nH]c3ncccc23)n1
InChIKey: STWMVHZNUMMHCC-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibition of full-length N-terminal His-TEV-tagged inactive form of MSK1 (2 to 802 residues) (unknown origin) expressed in HEK293 cells using FAM-PSKPAATRKRRWSAPESR-NH2 as substrate preincubated for 1 hr followed by activation with ERK2 and substrate addition measured after 2 hrs by microfluidic chip based electrophoresis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 265.1, ALogP 3.33, HBA 3, HBD 1, PSA 54.46, QED 0.69
Compound (SMILES): CCCNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)c5c(cnn5C(C)=O)C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: GXUVGZOXEZCUMD-YQTAFZBHSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Cricetulus griseus
UniProt: P00347
Assay: Induction of degradation of hamster HMGCR (TM1-8)-GFP (1 to 346 residues) transfected in CHO-7 cells incubated for 16 hrs in sterol-depleted medium by fluorescence based microplate reader assay
Measurement: EC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 507.76, ALogP 6.71, HBA 4, HBD 1, PSA 63.99, QED 0.44
Compound (SMILES): Nc1nc(NCCNC(=O)CCCCCCCNc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)nn1-c1cc2c(nn1)-c1ccccc1CCC2
InChIKey: HFCCDMNTBZKLBL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) measured by FRET assay
Measurement: IC50 = 9210 nM (pChEMBL 5.039999961853027)
Descriptors: MW 719.85, ALogP 3.54, HBA 12, HBD 5, PSA 202.15, QED 0.09
Compound (SMILES): CC(=O)N1CCC[C@H](COc2ccc(-c3ccn[nH]3)nc2)C1
InChIKey: UFKKCKSCFYIGCE-ZDUSSCGKSA-N
Target: Cytochrome P450 4A11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02928
Assay: Inhibition of human recombinant CYP4A11 using Luciferin-4A as substrate incubated for 60 mins in presence of NADPH regenerating system by luminescence based assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 300.36, ALogP 2.11, HBA 4, HBD 1, PSA 71.11, QED 0.94
Compound (SMILES): N.N.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2C3)c(=O)[nH]1
InChIKey: DZHAARXFORRSFU-HLYSKSGUSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of radiolabeled [3H]-2',3'-cGAMP from human STING HAQ variant incubated for 2 hrs by scintillation counting method
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 660.41, ALogP -0.34, HBA 18, HBD 5, PSA 289.19, QED 0.17
Compound (SMILES): COc1ccc(Cl)cc1-c1c(Cl)cc2c(N3CCN(C(=O)c4ccc([N+](=O)[O-])o4)CC3)ncnc2c1F
InChIKey: AIRAONOHNMWJKZ-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to N-terminal His tagged recombinant human KRAS G12C mutant (2 to 186 residues) expressed in Escherichia coli assessed as dissociation constant by ITC analysis
Measurement: Kd = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 546.34, ALogP 5.21, HBA 8, HBD 0, PSA 114.84, QED 0.25
Compound (SMILES): C[C@H]1C[C@@H](N2C(=N)N[C@](C)(c3cccc(Nc4ccc(C5CC5)nc4)c3Cl)CC2=O)CCO1
InChIKey: NRQARCCHBBGTDO-LCAJTWGOSA-N
Target: Plasmepsin X (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IAS0
Assay: Inhibition of Plasmodium falciparum recombinant C-terminal TEV cleavable 8his-tagged PMX by FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 468, ALogP 4.9, HBA 5, HBD 3, PSA 90.34, QED 0.58
Compound (SMILES): N=C(N)Nc1ccc(OCCCOc2ccc(NC(=N)N)cc2)cc1
InChIKey: TYDJSXUKKBKOHG-UHFFFAOYSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of Recombinant vaccinia-expressed furin (unknown origin) using Pyr-RTKR-MCA as substrate and measured by fluorescence based assay
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 342.4, ALogP 2.15, HBA 4, HBD 6, PSA 142.26, QED 0.25
Compound (SMILES): Cc1cc(Oc2ccc(Cn3nc4ccc(Cl)cc4c3C(=O)NS(=O)(=O)c3ccc([N+](=O)[O-])c(NCc4ccco4)c3)cc2)cc(C)c1Cl
InChIKey: FCRVZSFELPGVDC-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of MCL-1 (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 720.59, ALogP 8.03, HBA 10, HBD 2, PSA 158.6, QED 0.1
Compound (SMILES): O=c1[nH]c2ccccc2n1CCCN1CCC(=C(c2ccccc2)c2ccccc2)CC1
InChIKey: QOJZWEYALATGKI-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human RPMI-8226 cells assessed as inhibition of ATP-induced Ca2+ influx by fura-2 staining based assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 423.56, ALogP 5.32, HBA 3, HBD 1, PSA 41.03, QED 0.46
Compound (SMILES): CCn1cc(NC(=O)NCc2ccc(OC)c(Cl)c2)c2cc(-c3nc(CN4CCC[C@H]4CO)cs3)ccc21
InChIKey: RRXIJAZPBMXWPT-NRFANRHFSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition measured every 1 min for 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 554.12, ALogP 5.73, HBA 7, HBD 3, PSA 91.65, QED 0.25
Compound (SMILES): CCC(C)Oc1cc(NC(=O)/C(C#N)=C(/C)O)c(F)cc1-c1ccnc(F)c1
InChIKey: ULTURBZVQVRYCQ-QINSGFPZSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human N-terminal SUMO-tagged DHODH expressed in Escherichia coli BL21(DE3) using dihydroorotate substrate by DCIP based microplate reader analysis
Measurement: IC50 = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 387.39, ALogP 4.5, HBA 5, HBD 2, PSA 95.24, QED 0.33
Compound (SMILES): CCC(=O)N[C@H]1CC[C@@H](n2cc(-c3ccc(OC)cc3)c3c(N)ncnc32)CC1
InChIKey: VOFQZZWVEXBQQB-IYBDPMFKSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of human RIPK2 incubated for 120 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 393.49, ALogP 3.7, HBA 6, HBD 2, PSA 95.06, QED 0.69
Compound (SMILES): CNC(=O)c1ccc(-c2ccc(=O)n(CCc3ccc4ncc(-c5cnn(C6CCOCC6)c5)cc4c3)n2)cc1C(F)(F)F
InChIKey: VVGBSNRZVJGQFL-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TRKB (unknown origin)
Measurement: IC50 = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 602.62, ALogP 5.29, HBA 8, HBD 1, PSA 103.93, QED 0.27
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](CNCc2ccccc2O)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
InChIKey: BOFDYYYDRTUPTP-HYPAZGOZSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5-FAM labeled PDI peptide from MDM2 (1 to 118 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant incubated for 1.5 hrs by fluorescence polarization competition assay
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 726.65, ALogP 7.91, HBA 6, HBD 5, PSA 119.92, QED 0.11
Compound (SMILES): Cl.Cl.Fc1ccccc1-c1nnn2c1CO[C@@H]1CNC[C@H]12
InChIKey: PQMDBATXSAGMQV-YNSCCRKDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cell membranes assessed as inhibition constant measured after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 260.27, ALogP 1.13, HBA 5, HBD 1, PSA 51.97, QED 0.83
Compound (SMILES): CC(C)(C)c1ccc(COc2ccc(-c3nccc(C(=O)O)n3)cc2C#N)cc1
InChIKey: GHQUQCWGXBGLDW-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 15 mins followed by substrate addition by UV spectrophotometric analysis
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 387.44, ALogP 4.59, HBA 5, HBD 1, PSA 96.1, QED 0.69
Compound (SMILES): C[C@H](NC(=O)[C@H](c1cccnc1)N(C(=O)c1ccco1)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIKey: RYGJIKURQDMMQZ-JHOBJCJYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Non-covalent inhibition of SARS-Cov-2 -Mpro incubated for 30 mins using FRET substrate measured for 1 hr by FRET-based enzymatic assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 501.59, ALogP 6.61, HBA 4, HBD 1, PSA 75.44, QED 0.26
Compound (SMILES): O=C(Cc1ccccc1)N[C@@H](Cc1coc2c(Cl)cccc12)B(O)O
InChIKey: LVRYKEGBEKKPBZ-INIZCTEOSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5i subunit using Suc-LLVY-AMC as substrate preincubated for 2 hrs followed by substrate addition and measured after 1 hr by fluorescence intensity assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 357.6
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](N)C(C)(C)C)/C(F)=C/[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: UUELQRPPOPFHFU-QOEPZTAMSA-N
Target: Dipeptidyl peptidase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY33
Assay: Inhibition of human DPP3 using Arg-Arg-2-naphthylamide as substrate assessed as reduction in release of 2-naphthylamine preincubated for 10 mins followed by substrate addition and measured for 30 mins by fluorescence based analysis
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 661.82, ALogP 4.5, HBA 5, HBD 5, PSA 157.62, QED 0.18
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@H](O)c1ccccc1
InChIKey: PAUIGLFJCJDVFW-GPXOXTDOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfected with CCL2-promoter luciferase plasmid construct assessed as reduction in IL-1 beta induced inflammation by luciferase reporter gene assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 388.49, ALogP 5.49, HBA 3, HBD 1, PSA 38.05, QED 0.64
Compound (SMILES): CNS(=O)(=O)Cc1ccc(-n2nc(C(=O)O)c(C)c2O)cc1
InChIKey: IDWAHCJRAHXHKT-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of human recombinant ALKBH5 (66 to 292 residues) expressed in Escherichia coli BL21 (DE3) cells using FAM-labeled ssRNA (5'-CUCGAUACG(m^6A) UCCGGUCAAA-3') as substrate incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 325.35, ALogP 0.63, HBA 6, HBD 3, PSA 121.52, QED 0.74
Compound (SMILES): C.O=c1oc2cc(O)ccc2c2c1[nH]c1ccccc12
InChIKey: JAPARGBKJNWVFK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 267.28
Compound (SMILES): CCc1cc2ncc(CN3CC4CC(C3)N4c3ccc(C(=O)NC)nc3)cc2[nH]c1=O
InChIKey: MOBQHNSKEVVFJN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin)
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 418.5, ALogP 1.7, HBA 6, HBD 2, PSA 94.22, QED 0.66
Compound (SMILES): OC[C@H]1O[C@@H](c2ncnn2-c2cccc(Cl)c2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIKey: BKPJTWJTSPYRGS-OBJCFNGXSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of His-tagged recombinant human Gal-3 preincubated for 30 mins followed by B-ASF addition measured after 1 hr by time resolved fluorescence based assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 522.87, ALogP 1.99, HBA 10, HBD 3, PSA 131.34, QED 0.34
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)CCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: VIZCCTVYPJKZBP-MXRVHOMPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using MOCAc-Lys-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as a substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluroscence based assay
Measurement: IC50 = 0.097 nM (pChEMBL 10.010000228881836)
Descriptors: MW 972.13, ALogP 0.24, HBA 12, HBD 8, PSA 335.9, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CC(C)C)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
InChIKey: GFJIGFAYANZPPE-FJLKTBADSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in CHO cells by Topcount beta counter analysis
Measurement: Ki = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 2907.47
Compound (SMILES): Cc1ccccc1Cc1c(C)nc2c(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cnn2c1C
InChIKey: UZNSVLBLODWYQE-UHFFFAOYSA-N
Target: RuvB-like 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y265
Assay: Inhibition of full length recombinant His6 tagged human RUVBL1 expressed in Escherichia coli Rosetta cells incubated for 70 mins in presence of ATP by ATPase assay
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 507.56, ALogP 5.23, HBA 5, HBD 0, PSA 53.74, QED 0.38
Compound (SMILES): O=c1nc2n(c3c1CN(Cc1ccccc1)CC3)CCN2c1ccccc1
InChIKey: HOXNKDCHKSBRKF-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human CLpP (57 to 277 amino acids) expressed in Escherichia coli using fluorogenic peptide AC-WLA-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: EC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 358.45, ALogP 2.95, HBA 5, HBD 0, PSA 41.37, QED 0.72
Compound (SMILES): O=C(O)Cc1ccc(O)cc1Oc1ccccc1Cl
InChIKey: AMHXRNDEHCSZKC-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Displacement of [3H]HOCPCA from CaMK2alpha in rat brain cerebral cortex membrane homogenates assessed as inhibition constant measured after 60 mins by TopCount scintillation counting method
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 278.69, ALogP 3.47, HBA 3, HBD 2, PSA 66.76, QED 0.9
Compound (SMILES): Cc1cncc(-c2nc3cc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)ccc3o2)c1
InChIKey: KKPYIJHVCRZNMX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at PPARgamma LBD (unknown origin) assessed as recruitment of corepressor NCOR2 to PPARgamma LBD by LanthaScreen TR-FRET assay
Measurement: EC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 408.8, ALogP 5.01, HBA 6, HBD 1, PSA 111.16, QED 0.37
Compound (SMILES): FC1(F)CCN(c2nc3ccccc3c3c2ccn3Cc2ccccc2Cl)CC1
InChIKey: UWFJCELZRTVHIZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by fluorometric analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 411.88, ALogP 6.13, HBA 3, HBD 0, PSA 21.06, QED 0.4
Compound (SMILES): CCc1c(-c2csc(C3CCN(C(N)=O)C3)n2)[nH]c(C)c1C(C)=O
InChIKey: OHJDCZNCXCZKNH-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Inhibition of His6-tagged BAZ2A (unknown origin) (1796 to 1899 residues) using H3K(Ac)14 substrate by AlphaScreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.46, ALogP 3.08, HBA 4, HBD 2, PSA 92.08, QED 0.83
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(C(=O)[C@H]2CCCC[C@H]2C(=O)NCC#CCN2CCN(CC#Cc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)C1
InChIKey: OBNTYMXLWIFLNK-GSYKJPBBSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 956.12, ALogP 4.39, HBA 13, HBD 3, PSA 201.22, QED 0.13
Compound (SMILES): CC(=O)O[C@@H]1C[C@@H](OC(C)=O)C(C)(C)[C@@H](O)/C=C(\C)C(=O)[C@@]2(OC(C)=O)C[C@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]2/C=C/1C
InChIKey: OJFUNUARJVEHHB-BVIITUTESA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human Kv1.3 expressed in HEK293 cells assessed as inhibition of tetracyclin induced current at holding potential of -80 mV by patch clamp method
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 598.69, ALogP 4.29, HBA 10, HBD 1, PSA 142.5, QED 0.3
Compound (SMILES): O=C(Cn1sc2cc(C(F)(F)F)ccc2c1=O)Nc1ccccc1
InChIKey: OUZABZFJTUKQHD-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease using Mca-AVLQSGFRK(Dnp)K as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured every 30 secs for 10 mins by fluorescence based analysis
Measurement: IC50 = 524.02 nM (pChEMBL 6.28000020980835)
Descriptors: MW 352.34, ALogP 3.72, HBA 4, HBD 1, PSA 51.1, QED 0.78
Compound (SMILES): CCc1c(-c2ccnc(C)c2)[nH]c2c(F)cc(C3CCNCC3)cc12
InChIKey: GUEBYNSBHCJAKZ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or TLR9 receptors were used for screening inhibitors of these receptors using an inducible SEAP (secreted embryonic alkaline phosphatase) reporter gene under the control of the IFN-β minimal promoter fused to five NF-κB and AP-1-binding sites. Briefly, cells are seeded into Greiner 384 well plates (15000 cells per well for TLR7, 20,000 for TLR8 and 25,000 for TLR9) and then treated with test compounds in DMSO to yield a final dose response concentration range of 0.05 nM-50 μM. After a 30 minute compound pre-treatment at room temperature, the cells are then stimulated with a TLR7 ligand (gardiquimod at a final concentration of 7.5 μM), TLR8 ligand (R848 at a final concentration of 15.9 μM) or TLR9 ligand (ODN2006 at a final concentration of 5 nM) to activate NF-κB and AP-1 which induce the production of SEAP. After a 22 hour incubation at 37° C., 5% CO2, SEAP levels are determined with the addition of HEK-Blue Detection reagent (Invivogen), a cell culture medium that allows for detection of SEAP, according to manufacturer's specifications.
Measurement: IC50 = 614 nM (pChEMBL 6.210000038146973)
Descriptors: MW 337.44, ALogP 4.71, HBA 2, HBD 2, PSA 40.71, QED 0.73
Compound (SMILES): COCC(=O)NC(=O)Nc1ccc(Oc2ccnc(-c3cnn(C)c3)c2)c(C)n1
InChIKey: DKYGJMWGBWWOMN-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of N-terminal His6-tagged recombinant human CSF1R (542 to 919 residues) measured by spectrophotometric analysis
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 396.41, ALogP 2.27, HBA 8, HBD 2, PSA 120.26, QED 0.66
Compound (SMILES): CCOC(C(=O)Nc1ccn(-c2ccccc2)n1)c1ccccc1
InChIKey: IFKYEDRYCLVFRA-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 (unknown origin) using C22-acyl-CoA as substrate by radiometric enzyme assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 321.38, ALogP 3.59, HBA 4, HBD 1, PSA 56.15, QED 0.75
Compound (SMILES): O[C@H]1CCCC[C@@H]1N1CCN(CCCc2ccccc2Br)CC1
InChIKey: ZZGFDLNZKJPSSW-OALUTQOASA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (+)-[3H]pentazocine from sigma-1 receptor in Sprague-Dawley rat cerebral membrane incubated for 90 mins by liquid scintillation counter analysis
Measurement: Ki = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 381.36, ALogP 3.3, HBA 3, HBD 1, PSA 26.71, QED 0.85
Compound (SMILES): COCCC(=O)N[C@@H](Cc1coc2ccccc12)B(O)O
InChIKey: DQERLKUHEUIJOF-ZDUSSCGKSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5i subunit using Suc-LLVY-AMC as substrate preincubated for 2 hrs followed by substrate addition and measured after 1 hr by fluorescence intensity assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 291.11
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)N)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCCOCCOCC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)C(C)C
InChIKey: JNQSSEWCIYJJFO-NEIWDIIBSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Activation of GLP-1 receptor (unknown origin) expressed in CHO-K1 cells assessed as increase in cAMP accumulation by time-resolved fluorescence resonance energy transfer immunoassay
Measurement: EC50 = 131.6 pmol/L (pChEMBL 9.880999565124512)
Descriptors: MW 4357.98
Compound (SMILES): O=C(CSc1nnc(-c2ccc(Cl)cc2)o1)NCc1ccc(Cl)c(Cl)c1
InChIKey: BQVZSYNYRHWMLJ-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: Q2LFS1
Assay: Inhibition of Influenza A virus H5N1 neuraminidase H274Y mutant
Measurement: IC50 = 16610 nM (pChEMBL 4.78000020980835)
Descriptors: MW 428.73, ALogP 5.11, HBA 5, HBD 1, PSA 68.02, QED 0.55
Compound (SMILES): COc1cc2cc(N)cnc2cc1OCCCN1CCCC1
InChIKey: IIBHWWPTPAITJL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 301.39, ALogP 2.69, HBA 5, HBD 1, PSA 60.61, QED 0.83
Compound (SMILES): Cc1ccccc1N(C)C(=O)c1ccc(-c2ccc(OS(N)(=O)=O)c(F)c2)o1
InChIKey: NFJUENWKJAGUPA-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS in human T47D cells using [3H]E1S as substrate measured after 24 hrs by HPLC analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 404.42, ALogP 3.25, HBA 5, HBD 1, PSA 102.84, QED 0.7
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3Nc2nccc(-c3cccc(F)c3)n2)cc1
InChIKey: FWUNAYRNISPLQE-MYDTUXCISA-N
Target: Probable JmjC domain-containing histone demethylation protein 2C (SINGLE PROTEIN), Homo sapiens
UniProt: Q15652
Assay: Binding affinity to CM7 sensor chip immobilized partial-length JMJD1C (2274 to 2498 residues) (unknown origin) expressed in Escherichia coli assessed as dissociation constant incubated for 60 secs by SPR analysis
Measurement: Kd = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 513.55, ALogP 2.17, HBA 8, HBD 3, PSA 131.54, QED 0.44
Compound (SMILES): O=S(=O)(N1CCc2cc(C3CC3NCC3CCNCC3)ccc21)C(F)(F)F
InChIKey: KJPVUNDSPJYEQJ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal His/GST-tagged human LSD1 (172 to 852 residues) expressed in expressed in baculovirus infected insect cells using biotinylated H3K4Me2 peptide as substrate by TR-FRET assay
Measurement: IC50 = 41570 nM (pChEMBL 4.380000114440918)
Descriptors: MW 403.47, ALogP 2.34, HBA 4, HBD 2, PSA 61.44, QED 0.79
Compound (SMILES): CC(C)(C)C(=O)NCC(=O)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: ZABMAGLZKVUHBM-YKAPJTMCSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 1118.43
Compound (SMILES): CCCNC(=O)[C@H](CNC(=O)CCOc1ccc(C(N)=O)cc1)NC(=O)CCCc1nc(-c2ccncc2)no1
InChIKey: WODHZHULQIXHMX-NRFANRHFSA-N
Target: Protein mono-ADP-ribosyltransferase PARP12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0J9
Assay: Inhibition of biotinylated recombinant human PARP12 expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 551.6, ALogP 1.15, HBA 9, HBD 4, PSA 191.43, QED 0.2