lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CNC(=O)[C@@H](N)CO)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: ASENWIXKWCTTFJ-YOQBCQARSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at nAChR alpha3beta4 in human SH-SY5Y cells assessed as increase in intracellular calcium level preincubated for 10 mins followed by nicotine addition measured after 30 mins by FLIPR assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 1738.03
Compound (SMILES): COc1cc(Cl)c(/N=N/c2c(Cl)cc(/C=C/C(=O)Nc3ccccc3N)cc2Cl)c(Cl)c1
InChIKey: GWHQYMFFJQUJHI-VYKMNNOZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-Lys(Ac)-AMC as substrate incubated for 1 hrs in presence of illumination with 550 nm light by fluorescence based assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 510.21, ALogP 7.96, HBA 5, HBD 2, PSA 89.07, QED 0.2
Compound (SMILES): COc1ccc(-c2ccnc3cc(C(=O)N[C@H]4CC[C@H](C(=O)O)CC4)nn23)cc1OC
InChIKey: QCGMQWRUBUGYHC-CTYIDZIISA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human wild-type CFTR stably expressed in CHO-K1 cells co-expressing halide sensors YFP-H148Q/I152L assessed as CFTR-mediated iodide influx incubated for 10 mins by YFP fluorescence quenching assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.46, ALogP 2.79, HBA 7, HBD 2, PSA 115.05, QED 0.63
Compound (SMILES): CC1(COc2ccc(Nc3ncc(C(F)(F)F)c(NC4CCNCC4)n3)cc2)COC1
InChIKey: XUXQDZPDPGBEIG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin)
Measurement: IC50 = 28.91 nM (pChEMBL 7.539999961853027)
Descriptors: MW 437.47, ALogP 3.82, HBA 7, HBD 3, PSA 80.33, QED 0.61
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(-c2c(C)noc2C)cc1
InChIKey: RWCSZAQBLKAKSZ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 stably expressed in CHO cells assessed as intracellular calcium flux by FLIPR assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 283.33, ALogP 3.54, HBA 3, HBD 1, PSA 63.33, QED 0.87
Compound (SMILES): COC(=O)C(Cc1cccc(OC)c1I)NC(=O)CNC(C)c1ccccc1
InChIKey: QHNLAAGZCBWJGZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in HEK cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki = 765 nM (pChEMBL 6.119999885559082)
Descriptors: MW 496.35, ALogP 2.85, HBA 5, HBD 2, PSA 76.66, QED 0.41
Compound (SMILES): COc1cccc(C(=O)NC23CC4CC(CC(C4)C2)C3)c1O
InChIKey: XWVMSEWLDWKNDO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in HEK293 cell membrane incubated for 90 mins by beta scintillation counter method
Measurement: Ki = 153.1 nM (pChEMBL 6.820000171661377)
Descriptors: MW 301.39, ALogP 3.1, HBA 3, HBD 2, PSA 58.56, QED 0.9
Compound (SMILES): O=C(Cc1noc(-c2ccc(Br)cc2)n1)NO
InChIKey: SPFSBZDCTQOBFG-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of recombinant human aSMase (62 to 628 residues) using HMU-PC as substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 298.1, ALogP 1.55, HBA 5, HBD 2, PSA 88.25, QED 0.66
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCOc2ccc(N(CC(F)(F)F)S(=O)(=O)C3CC4OC3C(c3ccc(O)cc3)=C4c3ccc(O)cc3)cc2)C(C)(C)C)cc1
InChIKey: SASWGXHJGJADLI-OTANJZTMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) assessed as inhibition constant incubated for 2 hrs by fluorescence polarization assay
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 1060.23
Compound (SMILES): COc1cc2nc(N3CCCN(C)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC.Cl.Cl.Cl
InChIKey: FMURUEPQXKJIPS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human recombinant G9a methylation activity expressed in Escherichia coli assessed as effect on H3K9 level by cell based assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 490.65, ALogP 3.87, HBA 8, HBD 1, PSA 65.99, QED 0.54
Compound (SMILES): COc1ccc(-c2cc(C(=O)O)co2)cc1
InChIKey: KGKSJJKOSONHJU-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at human Nurr1 transfected in HEK293T cells co-transfected with pFR-Luc/pRL-SV40/pFA-CMV-hNurr1-LBD assessed as luciferase activity incubated for 16 hrs by Gal4 hybrid reporter gene based dual-glo luciferase assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 218.21, ALogP 2.65, HBA 3, HBD 1, PSA 59.67, QED 0.86
Compound (SMILES): Cc1cnc(C2=C(c3nnn[nH]3)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)nc1
InChIKey: OEUZUKOEKHJQBO-FQEVSTJZSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of human MGAT2 using 2-oleoylglycerol and oleoyl-coenzyme A as substrate by LC-MS analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 527.43, ALogP 3.91, HBA 7, HBD 2, PSA 118.57, QED 0.35
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C(=O)N5CCN(C)CC5)cc(C(F)(F)F)c4)c(F)c3)c2cc1OC
InChIKey: SOHPPCBCAACCED-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: Inhibition of plasmodium falciparum PK6 incubated for 2 hrs by luciferin-based luminescence assay
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 627.6, ALogP 6.23, HBA 7, HBD 2, PSA 105.26, QED 0.23
Compound (SMILES): Oc1ccc(CN(c2cc(F)cc(F)c2)n2cnnc2)cc1
InChIKey: HWNNWVRZBDIGMD-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 2500.35 nM (pChEMBL 5.599999904632568)
Descriptors: MW 302.28, ALogP 2.73, HBA 5, HBD 1, PSA 54.18, QED 0.8
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCc1nnc(OCc2ccccc2)o1
InChIKey: DDHANZICPDOWHB-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as IRF3 activation by measuring ISRE-inducible SEAP activity by QUANTI-Blue assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 544.57, ALogP 3.13, HBA 11, HBD 2, PSA 165.21, QED 0.25
Compound (SMILES): CN1CCC(N(C(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)C2CC2)CC1
InChIKey: ZSVCPMWFSPWQGY-CMCWBKRRSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 496.57, ALogP 0.12, HBA 11, HBD 3, PSA 147.79, QED 0.45
Compound (SMILES): Cc1ccc(Sc2cc(C(=O)N3Cc4ccc(OCC[N+](C)(C)[O-])cc4C3)ccc2O)cc1C
InChIKey: XXQOZGILYVXYKU-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity HSP90alpha (unknown origin) incubated for 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 478.61, ALogP 5.27, HBA 5, HBD 1, PSA 72.83, QED 0.37
Compound (SMILES): C=C(I)[C@@H]1CC[C@@]2(C)C[C@@H]1c1c(O)cc(CCCCC)cc1O2
InChIKey: WYRCNFXVRPPXIG-FTRWYGJKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Negative allosteric modulation of human mu opioid receptor expressed in HEK293 cells assessed as increase in cAMP accumulation in presence of fentanyl
Measurement: IC50 = 556 nM (pChEMBL 6.25)
Descriptors: MW 426.34, ALogP 6.11, HBA 2, HBD 1, PSA 29.46, QED 0.45
Compound (SMILES): Cc1cccc(-c2nc(Nc3ccc4c(c3)nnn4C)c3ccccc3n2)n1
InChIKey: KGFDKTFTKLNNRJ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Binding affinity to wild type human partial length TGFBR1 (D179 to M503 residues) expressed in bacterial expression system by KINOMEscan assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 367.42, ALogP 4.03, HBA 7, HBD 1, PSA 81.41, QED 0.52
Compound (SMILES): Cl.Cl.NCCCC(=O)OCCN1CCN(c2cccc3c(S(=O)(=O)c4ccccc4)c[nH]c23)CC1
InChIKey: NZXJTOUFFSPASH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in cryopreserved HEK293 cell membranes incubated for 60 mins by microbeta liquid scintillation counting method
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 470.6, ALogP 2.4, HBA 7, HBD 2, PSA 108.73, QED 0.46
Compound (SMILES): Cc1cc(C2c3c(-c4cccc5[nH]c(=O)oc45)n[nH]c3C(=O)N2CC(C)(F)F)c(F)cc1Oc1ccc(OC(F)(F)F)cc1
InChIKey: LLAKVHDXHRSHCN-UHFFFAOYSA-N
Target: Phosphatidylserine synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48651
Assay: Inhibition of C-terminal HA-tagged and N-terminal FLAG-tagged PTDSS1 (unknown origin) expressed in baculovirus-infected Sf9 insect cell membranes using L-[14C(U)]-serine as substrate incubated for 20 mins and measured by scintillation counter method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 618.49, ALogP 6.85, HBA 6, HBD 2, PSA 113.45, QED 0.19
Compound (SMILES): NC(=O)C[C@H](NC(=O)c1c[nH]nc1-c1ccccc1)c1cccc(Cl)c1
InChIKey: HQRJZUHXBQQIFQ-INIZCTEOSA-N
Target: DDB1- and CUL4-associated factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4B6
Assay: Binding affinity to biotinylated human DCAF1 (1038 to 1400 residues) expressed in baculovirus infected in Sf9 insect cells assessed as dissociation constant measured for 60 secs by SPR analysis
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 368.82, ALogP 3.08, HBA 3, HBD 3, PSA 100.87, QED 0.62
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNC(=O)OCc1ccccc1F
InChIKey: WLXGDTJONWHTMX-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as IRF3 activation by measuring ISRE-inducible SEAP activity by QUANTI-Blue assay
Measurement: EC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 551.58, ALogP 3.38, HBA 9, HBD 3, PSA 155.39, QED 0.24
Compound (SMILES): CN1CCN(c2ccc(C(=O)N[C@H]3CC[C@H](Oc4ccc(C#N)c(Cl)c4)CC3)cc2)CC1
InChIKey: NPKHAJQYQFRTPG-AQYVVDRMSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to GST-tagged androgen receptor LBD (unknown origin) incubated for 4 hrs by fluorescence polarization assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 452.99, ALogP 4.08, HBA 5, HBD 1, PSA 68.6, QED 0.74
Compound (SMILES): COc1cc(O)c2c(c1)C(=O)c1cc(O)c(O)cc1CCN2
InChIKey: QXPFWUCSRCSJRI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of Acetylcholinesterase (unknown origin) using acetylthiocholine iodide as substrate incubated for 20 mins by Ellaman's method
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 301.3, ALogP 2.01, HBA 6, HBD 4, PSA 99.02, QED 0.6
Compound (SMILES): O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1CC2(CC2)CN1C(=O)OCc1ccccc1
InChIKey: WWQVFMMAZJYYHD-BZSNNMDCSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His/SUMO tagged SARS-CoV-2 main protease transfected in Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQSGFRKME-Edans as substrate preincubated for 30 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 413.47, ALogP 1.39, HBA 5, HBD 2, PSA 104.81, QED 0.66
Compound (SMILES): Cl.O=C(N[C@@H]1CNCC[C@H]1c1cccc(F)c1)c1cc2c(s1)CCCn1ncc(Br)c1-2
InChIKey: CLWSSOYAQSHLRL-QVNYQEOOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin)
Measurement: IC50 = 0.036 nM (pChEMBL 10.4399995803833)
Descriptors: MW 489.41, ALogP 4.33, HBA 5, HBD 2, PSA 58.95, QED 0.58
Compound (SMILES): COc1cc2ccc3c(C(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)noc3c2cc1OC
InChIKey: RJYWOZRGBJYOSV-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase SMURF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCE7
Assay: Inhibition of SMURF1 (unknown origin) assessed as self-ubiquitination by TR-FRET/biochemical assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.47, ALogP 4.05, HBA 8, HBD 1, PSA 100.52, QED 0.43
Compound (SMILES): COCc1ccc(C(=O)Nc2ccc3[nH]nc(-c4ccoc4)c3c2)cc1
InChIKey: XJGLHKWQUJCWMW-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate pre-incubated for 15 min and measured after 1 hrs by HTRF assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 347.37, ALogP 4.22, HBA 4, HBD 2, PSA 80.15, QED 0.57
Compound (SMILES): O=C(CCCNc1cc(N2CCCCCC2)nc(-c2cccnc2)n1)NO
InChIKey: SYEFHOJYIISJPS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 500.1 nM (pChEMBL 6.300000190734863)
Descriptors: MW 370.46, ALogP 2.62, HBA 7, HBD 3, PSA 103.27, QED 0.39
Compound (SMILES): O=C(O)c1ccc(Cc2coc3cc(O)ccc23)cc1
InChIKey: AVYRIDIODQDKPX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim-1 activity (unknown origin) by Eurofins radiometric assay
Measurement: IC50 = 26400 nM (pChEMBL 4.579999923706055)
Descriptors: MW 268.27, ALogP 3.43, HBA 3, HBD 2, PSA 70.67, QED 0.76
Compound (SMILES): CCN(c1cc(-c2ccc(C(=O)O)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: MIEXIPQREXYLRA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 0.697 nM (pChEMBL 9.15999984741211)
Descriptors: MW 517.63, ALogP 4.6, HBA 5, HBD 3, PSA 111.73, QED 0.4
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cc(Cl)c([S@@+]([O-])C3CC3)cc2OC)s1
InChIKey: HQSWJCJVUWIGLQ-HKBQPEDESA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 478.98, ALogP 4.1, HBA 8, HBD 1, PSA 109.29, QED 0.51
Compound (SMILES): CN(CCCCCC(=O)Nc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O)CC[C@@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3c2CCC(C)(C)C3)cn1.O=C(O)C(F)(F)F
InChIKey: OKATVMWRQXIGFK-GBIFBIGNSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Inhibition of IL-2 in human Jurkat cells pretreated with compound for 4 hrs followed by anti-CD3/CD28 stimulation by ELISA analysis
Measurement: EC50 = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 775.91, ALogP 4.89, HBA 10, HBD 4, PSA 191.49, QED 0.1
Compound (SMILES): CC(O)c1ccc2nc(CNC(=O)c3cc(=O)n4ccccc4n3)cn2c1
InChIKey: BSEXNPGHFOAQHF-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 702 nM (pChEMBL 6.150000095367432)
Descriptors: MW 363.38, ALogP 1.33, HBA 7, HBD 2, PSA 101, QED 0.57
Compound (SMILES): O=C(CCN1CCC(O)(c2ccc(F)cc2)C1)c1ccc2c(c1)OCCO2
InChIKey: AQJBPAQLRGUXHB-UHFFFAOYSA-N
Target: G/T mismatch-specific thymine DNA glycosylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13569
Assay: Inhibition of TDG (unknown origin) mismatch repair activity using double-stranded DNA probe T1-T2 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 <= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 371.41, ALogP 2.76, HBA 5, HBD 1, PSA 59, QED 0.82
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2nn(-c3cccc(Cl)c3)nc2N)cc1
InChIKey: FGCXXGHHKHZDPG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 461.91, ALogP 3.27, HBA 7, HBD 4, PSA 140.95, QED 0.32
Compound (SMILES): [2H]C([2H])(Oc1nc(N2C[C@H]3CC[C@@H](C2)N3)c2cnc(-c3cc(N)cc4ccc(F)c(C#C)c34)c(F)c2n1)C12CCCN1CC(=C(F)F)C2
InChIKey: BXUWTUPVKIWRNH-WBGUKRJMSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant human GTP-bound KRAS wild type (1 to 169 residues) incubated for 1 hr by HTRF assay
Measurement: IC50 = 16.69 nM (pChEMBL 7.78000020980835)
Descriptors: MW 629.66, ALogP 5.4, HBA 8, HBD 2, PSA 92.43, QED 0.17
Compound (SMILES): CCC(=O)N(CC(C)N1CCN(c2cccc(C)c2)CC1)c1ccccn1
InChIKey: CKHCRLHSBKARTC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu-opioid receptor (unknown origin) expressed in CHO cells assessed as inhibition of intracellular cAMP production measured after 45 mins by HTRF-based assay
Measurement: EC50 = 394.3 nM (pChEMBL 6.400000095367432)
Descriptors: MW 366.51, ALogP 3.34, HBA 4, HBD 0, PSA 39.68, QED 0.79
Compound (SMILES): COC(=O)c1cc(S(N)(=O)=O)ccc1NC1CCCCC1
InChIKey: CCFPLJFSHRAQPV-UHFFFAOYSA-N
Target: Transcriptional coactivator YAP1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46937
Assay: Inhibition of YAP (unknown origin) incubated for 24 hrs by Promega Dual-Luciferase Reporter Assay
Measurement: IC50 = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 312.39, ALogP 1.87, HBA 5, HBD 2, PSA 98.49, QED 0.83
Compound (SMILES): Cn1cc(NC(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)cn1
InChIKey: CYIMYVWSJOSBMJ-QCUYGVNKSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 439.44, ALogP -0.59, HBA 12, HBD 4, PSA 171.16, QED 0.32
Compound (SMILES): C#C[C@@]1(O)[C@@H](COC(Cc2cncs2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H]1O
InChIKey: GGVLOYFBBTXPSF-LQSXRWDUSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of the CD73 Enzyme In Vitro: For measurements of soluble CD73 enzyme activity, recombinant CD73 was obtained from R&D Systems, Cat. No. 5795-EN-010. Serial dilutions of test compounds were incubated with recombinant CD73 and AMP in reaction buffer (25 mM Tris HCl pH7.5, 5 mM MgCl2, 50 mM NaCl, 0.25 mM DTT, 0.005% Triton X-100). The final reaction volume was 25 μL and the final concentrations of recombinant CD73 and AMP were 0.05 nM and 50 μM, respectively. Reactions were allowed to proceed for 1 hour at 37° C. before the addition of 100 μL Malachite Green (Cell Signaling Technology, Cat. No. 12776). After 5 minutes at room temperature, absorbance at 630 nm was determined on a microplate spectrophotometer.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 524.9, ALogP -0.69, HBA 13, HBD 5, PSA 216.03, QED 0.14
Compound (SMILES): Cc1cc2nc3s/c(=C/c4ccc(-c5cccc(C(=O)O)c5)o4)c(=O)n3c2cc1C
InChIKey: JUQGOGQMRRNBFF-RGVLZGJSSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 416.46, ALogP 4.03, HBA 6, HBD 1, PSA 84.81, QED 0.48
Compound (SMILES): C[C@](O)(Cn1nc(Cl)c2c(C(F)(F)F)cccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: UOQRZYMIJPYQKN-SFHVURJKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at CMV-tagged full length wild type human AR expressed in HEK293 cells co-transfected with GRE-LUC and CMV-renilla LUC assessed as inhibition of R1881-induced receptor transactivation measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 490.79, ALogP 4.99, HBA 5, HBD 2, PSA 90.94, QED 0.5
Compound (SMILES): O=C1/C(=C/c2n[nH]c3ccccc23)NC(=S)N1CCO
InChIKey: IURIAYRVJIYMKR-XFFZJAGNSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AHR in human HepG2-Lucia AhR cells stably transfected with DRE by luciferase reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 288.33, ALogP 0.61, HBA 4, HBD 3, PSA 81.25, QED 0.57
Compound (SMILES): O=C1NC(=O)C(c2cn(CCCn3ccnc3)c3ccc(Br)cc23)=C1c1cc(F)c(F)cc1F
InChIKey: YDDJQCMRZYBBBI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) activity assessed as fluorescence intensity by ADP-Glo Kinase Assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 529.32, ALogP 4.68, HBA 5, HBD 1, PSA 68.92, QED 0.29
Compound (SMILES): Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: VYGGHIWUVSMRFX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(Ac)-AMC as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 523.64, ALogP 5.58, HBA 8, HBD 4, PSA 117.43, QED 0.2
Compound (SMILES): CCOc1cncc(-c2ccc(NC(=O)C3(c4ccnc(NS(=O)(=O)C5CC5)n4)CCN(S(C)(=O)=O)CC3)nc2)n1
InChIKey: CMMJIGSWAVEQGM-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 602.7, ALogP 1.56, HBA 11, HBD 2, PSA 186.33, QED 0.34
Compound (SMILES): C=CC(C)(C)C(O)c1cc(OC)c2c(c1OC)/C(=N/O)C=C/C2=N\O
InChIKey: JOAOTFAUPCONOR-AYKLPDECSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BB3 stably overexpressed in human NCI-H1299 cells assessed as increase in IP-1 accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.38, ALogP 2.88, HBA 7, HBD 3, PSA 103.87, QED 0.43
Compound (SMILES): CC(=O)c1sc(N/N=C/c2cccnc2)nc1C
InChIKey: OGJGYMHHFPELSX-VGOFMYFVSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human N-terminal Ecto-5'-nucleotidase
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 260.32, ALogP 2.5, HBA 6, HBD 1, PSA 67.24, QED 0.52
Compound (SMILES): CCCC(=O)N1CCC(Nc2c(-c3cn[nH]c3)cnc3[nH]ccc23)CC1
InChIKey: UWAWQDDCHUKHDE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 5833 nM (pChEMBL 5.230000019073486)
Descriptors: MW 352.44, ALogP 3.16, HBA 4, HBD 3, PSA 89.7, QED 0.66
Compound (SMILES): COC1(CNc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN5CC6=C(c7ccc(Cl)cc7)CC(C)(C)C[C@H]6OCCCOC[C@@H]5C4)cc3N3CCCOc4nc5[nH]ccc5cc43)cc2[N+](=O)[O-])CCOCC1
InChIKey: MQPNAOMOLUWAEE-JNERXHHJSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of human Bcl-xL expressed in Escherichia coli BL21(DE3) T1R cells preincubated under shaking condition for 1 min and measured after 3 hrs by TR-FRET assay
Measurement: Ki = 40.3 nM (pChEMBL 7.389999866485596)
Descriptors: MW 1039.65
Compound (SMILES): CC(=O)Nc1cc(Nc2ccccc2S(C)(=O)=O)c(-c2ccccn2)cn1
InChIKey: MSNAYLQHRCSOJZ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 (561 to 860 residues) (unknown origin) by HTRF assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 382.45, ALogP 3.25, HBA 6, HBD 2, PSA 101.05, QED 0.7
Compound (SMILES): COc1ccc(Cc2cn[nH]c2)nc1-c1cccc(F)c1
InChIKey: BILNHWLARMYWOR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 S133D mutant (unknown origin) preincubated for 5 to 10 mins followed by substrate addition and measured for 10 mins by coupled enzyme based fluorescence analysis
Measurement: IC50 = 995 nM (pChEMBL 6)
Descriptors: MW 283.31, ALogP 3.21, HBA 3, HBD 1, PSA 50.8, QED 0.8
Compound (SMILES): O=C1NC(NCCCn2ccnc2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: QVYXLOYBJBMXNP-ZSOIEALJSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.42, ALogP 2, HBA 7, HBD 2, PSA 84.2, QED 0.54
Compound (SMILES): Cc1ccccc1N1CCN(c2ccc3c(N)nncc3c2)CC1.O=C(O)C(F)(F)F
InChIKey: CLPCWDKRBKGTIZ-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of human recombinant N-terminal IgG tagged and C-terminal His tagged C1S (358 to 688 aa residues) expressed in HEK293 cells using Z-Lys-SBzl peptide as substrate pretreated with compound followed by substrate addition incubated for 60 mins
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 319.41, ALogP 2.85, HBA 5, HBD 1, PSA 58.28, QED 0.79
Compound (SMILES): COc1cccc2[nH]c(C(=O)N3CC4(CCCC4)CC3C(=O)N[C@H](C#N)C[C@@H]3CCCNC3=O)cc12
InChIKey: WRZGDDXBHZEIMG-KJMDXERQSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His/SUMO tagged SARS-CoV-2 main protease transfected in Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQSGFRKME-Edans as substrate preincubated for 30 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 491.59, ALogP 2.88, HBA 5, HBD 3, PSA 127.32, QED 0.57
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(S(N)(=O)=O)cc1)c1ccc(F)cc1
InChIKey: MXTYBSMRNGDIQI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant incubated for 1 hr prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 424.3 nM (pChEMBL 6.369999885559082)
Descriptors: MW 416.41, ALogP 3.85, HBA 6, HBD 2, PSA 107.72, QED 0.6
Compound (SMILES): COc1ccc2c(c1OC)[C@@H](O)[C@@H]1c3c(cc4c(c3-2)OCO4)CCN1C
InChIKey: RUNAFDLOXRYAAQ-ZWKOTPCHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using ATCI as substrate pre-incubated for 10 mins followed by substrate addition measured after 5 mins by microplate reader analysis
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 355.39, ALogP 2.68, HBA 6, HBD 1, PSA 60.39, QED 0.89
Compound (SMILES): C#C[C@@]1(O)[C@@H](COC(Cc2ccc(-c3ccccc3C(=O)O)cc2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H]1O
InChIKey: PAMYAJPNOYQWCX-MSBWPPHFSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of CD73 in human plasma incubated for 15 mins in presence of 15N5-AMP by LC/MS analysis
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 637.99, ALogP 1.22, HBA 12, HBD 6, PSA 240.44, QED 0.08
Compound (SMILES): COc1cccc(C(c2ccc(C(F)(F)F)cc2)N2CCN(c3cnccn3)CC2)c1O
InChIKey: XSEVQGIMAMQYSW-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP2 using Z-Leu-Arg-AMC as substrate incubated for 30 mins by spectrofluorometry analysis
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 444.46, ALogP 4.12, HBA 6, HBD 1, PSA 61.72, QED 0.64
Compound (SMILES): COC(=O)c1ccc(NCc2cccc(C(=O)O)c2)c(CC2CCCCC2)c1
InChIKey: KTNKHBAKQFFWOL-UHFFFAOYSA-N
Target: Protein phosphatase 1D (SINGLE PROTEIN), Homo sapiens
UniProt: O15297
Assay: Inhibition of recombinant human Wip1 (1 to 420 residues) using human ATM phosphopeptide (AFEEG-pS-QSTTIGY) as substrate incubated for 7 mins by Bio-mol green assay
Measurement: IC50 = 54100 nM (pChEMBL 4.269999980926514)
Descriptors: MW 381.47, ALogP 4.91, HBA 4, HBD 2, PSA 75.63, QED 0.67
Compound (SMILES): CCc1ccccc1-c1nn(CCCCCCCCCCC(=O)Nc2cnnc(-c3ccccc3)c2)c(=N)cc1C
InChIKey: GBOGRIKIMYVQQC-UHFFFAOYSA-N
Target: Death-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53355
Assay: Inhibition of DAPK1 (unknown origin)
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 550.75, ALogP 7.51, HBA 6, HBD 2, PSA 96.55, QED 0.15
Compound (SMILES): COc1ccc(OCCCNCCCCC2(O)CC2)cc1
InChIKey: DWCJZFNOJLZMLM-UHFFFAOYSA-N
Target: Ryanodine receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92736
Assay: Modulator activity at wild type RyR2 (unknown origin) expressed in HEK293T co-expressed with R-CEPIA1er assessed as decrease in RyR2-mediated calcium leak in presence of calcium chloride by time-lapse fluorescence analysis
Measurement: EC50 = 81.5 nM (pChEMBL 7.090000152587891)
Descriptors: MW 293.41, ALogP 2.75, HBA 4, HBD 2, PSA 50.72, QED 0.62
Compound (SMILES): CN(C)CCCNC(=O)c1cc2ccc(Nc3nccc(-c4cccnc4)n3)cc2[nH]1
InChIKey: RUCRPFJLSQLXRO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: Binding affinity to His-tagged Nur77 ligand binding domain (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 415.5, ALogP 3.45, HBA 6, HBD 3, PSA 98.83, QED 0.38
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2ccc3c(c2)CNC3=O)s1
InChIKey: VOEIGMFCPAYSIB-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 381.42, ALogP 2.41, HBA 7, HBD 2, PSA 106.1, QED 0.72
Compound (SMILES): [N-]=[N+]=N[C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](n2ccc(N)nc2=O)[C@@H](F)[C@@H]1O
InChIKey: BRACSMALKQTJNX-XZMZPDFPSA-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: EC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 526.16, ALogP -0.6, HBA 13, HBD 6, PSA 298.95, QED 0.1
Compound (SMILES): c1ccc(-c2ccc(OCCCN3CCCC3)cc2)cc1
InChIKey: CHLIKLZJBHMZOW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane assessed as inhibition constant by liquid scintillation counter analysis
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 281.4, ALogP 4.22, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CC[C@@H](NS(=O)(=O)c1ccc(NC(=O)c2ccc(C(N)=O)cc2)cc1)C(=O)O)C(=O)N(C)[C@@H](CCC(=O)O)C(=O)NCCCCC(N)=O
InChIKey: SBKWBGSLOANRHJ-ZLESDFJESA-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-N2 as substrate preincubated for 10 to 15 mins followed by substrate addition and measured after 60 to 120 mins by fluorescence based assay
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 901.01, ALogP 0.54, HBA 11, HBD 8, PSA 334.87, QED 0.06
Compound (SMILES): COc1cnc(Cl)c(F)c1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@@H]2CCC[C@H](O)C2)s1
InChIKey: BCOLAZXYDFDJDV-NWDGAFQWSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 493.95, ALogP 4.04, HBA 9, HBD 2, PSA 119.35, QED 0.49
Compound (SMILES): CN(C)C(=O)[C@@H]1Cc2cc(O)c(O)cc2[C@H](Cc2ccc(O)c(O)c2)N1C(=O)c1ccccc1Cl
InChIKey: KQKQYHMMBRGNQR-PMACEKPBSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus N-terminal domain of PA endonuclease using 6FAM-TGGCAATATCAGCTCCACA-MGBNFQ as fluorescent substrate by FRET analysis
Measurement: IC50 = 4460 nM (pChEMBL 5.349999904632568)
Descriptors: MW 496.95, ALogP 3.6, HBA 6, HBD 4, PSA 121.54, QED 0.41
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(/C(N)=N/C(=N/S(=O)(=O)c2ccc(Cl)cc2)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)CC1
InChIKey: OIYCAXGNIPNZFR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55490 from CB1 receptor in mouse brain plasma membrane by radioligand displacement analysis
Measurement: Ki = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 684.65, ALogP 5.41, HBA 5, HBD 1, PSA 133.26, QED 0.29
Compound (SMILES): CCC(=O)c1ccc2c(c1)N(C(=O)CSC#N)c1ccccc1S2
InChIKey: IIKBDQDKJXBFOD-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged recombinant full length SARS-CoV-2 3CLpro expressed in Escherichia coli BL21(DE3) using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as fluorogenic substrate preincubated with compound for 10 mins followed by substrate addition by FRET assay
Measurement: IC50 = 3333 nM (pChEMBL 5.480000019073486)
Descriptors: MW 354.46, ALogP 4.62, HBA 5, HBD 0, PSA 61.17, QED 0.59
Compound (SMILES): CC(C)N1CCC(CNC(=O)c2ccc(COCCC3CCN(c4nnc(NC(=O)Cc5ccccc5)s4)CC3)cc2)CC1
InChIKey: QDGGVJKTEAUVAM-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin)
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 618.85, ALogP 5.39, HBA 8, HBD 2, PSA 99.69, QED 0.25
Compound (SMILES): O=C(CCNc1cc(-c2cccnc2)cc(N2CCN(c3ccc(F)cc3)CC2)c1)NO
InChIKey: BBMXKJQKHYOPGY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 7589 nM (pChEMBL 5.119999885559082)
Descriptors: MW 435.5, ALogP 3.52, HBA 6, HBD 3, PSA 80.73, QED 0.39
Compound (SMILES): O=C1CC(c2ccncc2)Cc2ccccc21
InChIKey: FRGPGHKYKNBAKX-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 21978.6 nM (pChEMBL 4.659999847412109)
Descriptors: MW 223.28, ALogP 2.99, HBA 2, HBD 0, PSA 29.96, QED 0.74
Compound (SMILES): O=C1NC(NCC(O)Cc2ccccc2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: MCNDTHVVURYHKT-MFOYZWKCSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.46, ALogP 2.32, HBA 6, HBD 3, PSA 86.61, QED 0.59
Compound (SMILES): COc1ncc(-c2ccc3ncc(C(=O)NCc4cn(CCCN5CCOCC5)nn4)n3n2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: YRZLZHMPGMTLSG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by Kinase-Glo plus luminescent assay
Measurement: IC50 = 5.21 nM (pChEMBL 8.279999732971191)
Descriptors: MW 668.69, ALogP 2.12, HBA 13, HBD 2, PSA 170.76, QED 0.2
Compound (SMILES): CC#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H]1O
InChIKey: LMTQJHIRBXSJII-UUTQCIBDSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of CD73 in human plasma incubated for 15 mins in presence of 15N5-AMP by LC/MS analysis
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 531.91, ALogP 0.24, HBA 11, HBD 5, PSA 203.14, QED 0.15
Compound (SMILES): Cc1ccc([N+](=O)[O-])c2c1NC(c1ccc(Br)cc1)=NO2
InChIKey: YJBRLBOOAOAIGW-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AHR in human HepG2-Lucia AhR cells stably transfected with DRE by luciferase reporter assay
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 348.16, ALogP 3.83, HBA 5, HBD 1, PSA 76.76, QED 0.66
Compound (SMILES): CC(=O)N1CCC([C@@H](C)NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C)c(C)c2)CC1
InChIKey: JLKBQMBHZPBMHS-GOSISDBHSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against CCR8 (unknown origin) expressed in CHO-K1 cells preincubated for 1 hr followed by CCL1 addition measured after 24 hrs by ONE-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 457.6, ALogP 3.48, HBA 4, HBD 2, PSA 95.58, QED 0.69
Compound (SMILES): Cl.O=C(CCN1CCC(c2ccc(F)cc2O)C1)c1ccc2c(c1)OCCO2
InChIKey: QRABBERQAMUHIH-UHFFFAOYSA-N
Target: G/T mismatch-specific thymine DNA glycosylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13569
Assay: Inhibition of TDG (unknown origin) mismatch repair activity using double-stranded DNA probe T1-T2 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 371.41, ALogP 3.36, HBA 5, HBD 1, PSA 59, QED 0.82
Compound (SMILES): CC(C)c1cc(N[C@@H]2CCNC2)n2nccc2n1
InChIKey: ONCMRTXASZMNLB-SNVBAGLBSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/Cyclin T1 preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 245.33, ALogP 1.63, HBA 5, HBD 2, PSA 54.25, QED 0.86
Compound (SMILES): CC(C)(C)c1cc(-c2cccc(COc3ccccc3CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O)c2)cc(C(C)(C)C)c1
InChIKey: JQPHXUKSKNLAOZ-HKBQPEDESA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse LPS1/GPR34 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 669.75, ALogP 6.94, HBA 8, HBD 3, PSA 154.61, QED 0.08
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(S(N)(=O)=O)cc1)c1ccc(Cl)cc1
InChIKey: DCMRGNSARQJDLM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant incubated for 1 hr prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 528.6 nM (pChEMBL 6.28000020980835)
Descriptors: MW 432.87, ALogP 4.36, HBA 6, HBD 2, PSA 107.72, QED 0.57
Compound (SMILES): Cc1cccc(N(C)C(=O)[C@@H]2CCCN2c2nc(C)cc(C(F)(F)F)c2C#N)c1
InChIKey: JWWXRFUGTIFEPC-SFHVURJKSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of POLQ (unknown origin)
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 402.42, ALogP 4.22, HBA 4, HBD 0, PSA 60.23, QED 0.77
Compound (SMILES): O=C(O)c1ccc(-c2cc3ncc(C(=O)c4cc([N+](=O)[O-])ccc4O)cn3n2)cc1
InChIKey: NFERFTPTWAKKQF-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (66 to 292 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) using 5'-ATTGTCA(m6A)CAGCAGA-FAM-3' as substrate incubated for 30 mins by FP assay
Measurement: IC50 = 56540 nM (pChEMBL 4.25)
Descriptors: MW 404.34, ALogP 2.94, HBA 8, HBD 2, PSA 147.93, QED 0.29
Compound (SMILES): Cl.Clc1cccc(Cn2ccc3c(N[C@H]4CCNC4)nc4ccccc4c32)c1
InChIKey: IOYNOFSUGVAHJZ-LMOVPXPDSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT-6 receptor expressed in HEK293 cell membranes assessed as inhibition constant measured after 1 hr by microplate reader analysis
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 376.89, ALogP 4.67, HBA 4, HBD 2, PSA 41.88, QED 0.54
Compound (SMILES): COc1cc2c(cc1CN[C@@H](C)C(=O)O)C(=O)N(c1cccc(-c3ccccc3)c1C)C2=O
InChIKey: YFUCEFDXVGJLAF-INIZCTEOSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of europium-labeled PD-1/biotinylated PD-L1 interaction (unknown origin) preincubated for 15 mins with PD-L1 followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 444.49, ALogP 4.03, HBA 5, HBD 2, PSA 95.94, QED 0.53
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3ccccc3S(=O)(=O)N3CCCC3)c3cc[nH]c3n1)CN(C)CC2
InChIKey: MJNIKZJBAFHHDP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 using myelin basic protein and [gamma33P]ATP as substrate incubated for 40 mins in presence of Mg/ATP by radiometric scintillation counting analysis
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 533.66, ALogP 4.23, HBA 8, HBD 3, PSA 115.48, QED 0.32
Compound (SMILES): CN(C)C(CNC(=O)c1sccc1Cl)c1ccccc1Cl
InChIKey: QXHLNKRNAJQDSO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO-K1 cells coexpressing Galpha15 assessed as increase in fluorescence of [ca2+]i measured for 1.52 sec by FLIPR calcium assay
Measurement: EC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 343.28, ALogP 4.09, HBA 3, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): CNc1cc(Nc2cccn(-c3ncccc3F)c2=O)nc2c(C(=O)N[C@H]3C[C@@H]3OC)cnn12
InChIKey: UACFRVQSXPAUJZ-HOTGVXAUSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Binding affinity to JAK1 JH1 domain (unknown origin)
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 464.46, ALogP 1.72, HBA 10, HBD 3, PSA 127.47, QED 0.38
Compound (SMILES): Nc1nncc2cc(N3CCC(c4ccccc4)CC3)ccc12.O=C(O)C(F)(F)F
InChIKey: QQUSWDBXPOGBGN-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of human recombinant N-terminal IgG tagged and C-terminal His tagged C1S (358 to 688 aa residues) expressed in HEK293 cells using Z-Lys-SBzl peptide as substrate pretreated with compound followed by substrate addition incubated for 60 mins
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 304.4, ALogP 3.6, HBA 4, HBD 1, PSA 55.04, QED 0.79
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(S)O[C@@H]3[C@H](O)[C@@H](CO[P@@](=O)(S)O[C@H]2[C@H]1F)O[C@H]3c1cnn2c(=O)[nH]ncc12
InChIKey: MDMQNKNHZQRNKA-OSNITWMNSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING expressed in human THP-1 cells expressing IRF inducible SEAP reporter construct assessed as increase in interferon production incubated for 24 hrs by QUANTI-Blue colorimetric assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 693.53, ALogP 0.77, HBA 18, HBD 5, PSA 242.42, QED 0.14
Compound (SMILES): O=C(CC1CCCNC1)NC1CCCc2c1[nH]c1ccc(F)cc21
InChIKey: QPFRWKXRGFQDSX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to biotinylated BRD3-ET domain (unknown origin) expressed in Escherichia coli Rosetta (DE3) pLysS assessed as dissociation constant at 4 degreeC by SPR analysis
Measurement: Kd = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 329.42, ALogP 3.19, HBA 2, HBD 3, PSA 56.92, QED 0.81
Compound (SMILES): O=c1[nH]cnc2ccc(N3CCc4ccccc4CC3)cc12
InChIKey: YVXLVHPVPSAISI-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) incubated for 30 min in presence of ATP by ADPGlo reagent based assay
Measurement: IC50 = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 291.35, ALogP 2.53, HBA 3, HBD 1, PSA 48.99, QED 0.75
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1C(F)(F)F
InChIKey: HTMHGVFYKXFPAO-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of GST-fused FAK (411 to 686 residues)(unknown origin) expressed in baculovirus expression system using poly(Glu:Tyr) as substrate incubated for 5 mins in presence of ATP by K-LISA screening assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 502.5, ALogP 4.19, HBA 8, HBD 3, PSA 100.64, QED 0.44
Compound (SMILES): CN(C)C(=O)C(C)(C)c1ccc2c(-c3ccc(F)cc3)cc(C(N)=O)nc2c1
InChIKey: LHDAQCXAFSYLBX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulation at human mGluR2 receptor stably expressed in DHFR null CHO cells co-expressing Galpha16 assessed as effect on intracellular calcium flux measured after 5 min by Fluo-4AM dye based FLIPR analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 379.44, ALogP 3.51, HBA 3, HBD 1, PSA 76.29, QED 0.75
Compound (SMILES): C=CC(=O)Nc1ccccc1-c1nc(Nc2cc(C)[nH]n2)c2ccc(N3CCN(C)CC3)cc2n1
InChIKey: DTWYPJJCOWQNIW-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant human Aurora A (1 to 403 residues) expressed in Escherichia coli using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins in presence of ATP by HTRF assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 468.57, ALogP 3.95, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): CC(C)n1nnc2cnc3ccc(-c4ccc(N)nc4)cc3c21
InChIKey: QMUJDCMWMXTFLD-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) using GST-cMyc-p53 as substrate incubated for 30 mins in presence of Mg/ATP mix by HTRF-based analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 304.36, ALogP 3.2, HBA 6, HBD 1, PSA 82.51, QED 0.61