lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)[C@@H]1CCN(c2ccc(N3CC[C@@H](NC(=O)Nc4ccc(C(F)(F)F)cc4)C3=O)c(F)c2F)C1
InChIKey: QBVRROXFZSBGLL-IAGOWNOFSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 receptor expressed in CHO cells assessed as forskolin/IBMX-induced intracellular cAMP level incubated for 30 mins by HTRF HiRange cAMP assay
Measurement: EC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 511.5, ALogP 4.05, HBA 4, HBD 2, PSA 67.92, QED 0.59
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)C2CCCCC2)CC1)c1cnc2ccccn12
InChIKey: VTMPRNLQLMKAGK-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of recombinant human PKM2 using pyruvate as substrate measured for 20 mins in presence of beta-NADH by LDH-coupled assay
Measurement: EC50 = 889 nM (pChEMBL 6.050000190734863)
Descriptors: MW 390.51, ALogP 1.8, HBA 6, HBD 0, PSA 74.99, QED 0.73
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2cccc(-c3ccc(CN4CCOCC4)cc3)c2)c1
InChIKey: MGBMXEBFEWXGGE-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 1 hr by fluorescence based multifunctional microplate reader analysis
Measurement: IC50 = 291.8 nM (pChEMBL 6.539999961853027)
Descriptors: MW 414.51, ALogP 4.64, HBA 4, HBD 1, PSA 58.64, QED 0.6
Compound (SMILES): CC1(C)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@H]5C[C@@](C)(CNC(=O)NCc6ccc(OC(F)(F)F)cc6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: RCZBKWMCQHRQSB-GOWHQWQHSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse cortex sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by UPLC-MS/MS analysis
Measurement: IC50 = 5630.4 nM (pChEMBL 5.25)
Descriptors: MW 835.01, ALogP 6.55, HBA 9, HBD 6, PSA 166.81, QED 0.16
Compound (SMILES): O=C(NO)c1ccc(CN2C(=O)C3=C(CCN(Cc4ccc(Cl)c(C(F)(F)F)c4)C3)N3CCN=C23)cc1
InChIKey: QAWLTAATQVVMQA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) incubated for 30 mins by fluorometric analysis
Measurement: IC50 = 36.82 nM (pChEMBL 7.429999828338623)
Descriptors: MW 533.94, ALogP 3.65, HBA 6, HBD 2, PSA 88.48, QED 0.45
Compound (SMILES): CC[C@@](C)(N)c1ccnc(Nc2cc3cc(-c4cnnn4C)nc(N)c3cn2)c1
InChIKey: DDYHLDIRRCTDLO-HXUWFJFHSA-N
Target: Serine/threonine-protein kinase greatwall (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GX5
Assay: Inhibition of recombinant N-terminal FLAG-tagged human MASTL (1 to 879 residues) expressed in baculovirus infected Sf21 cells using AQT0693 as substrate
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 389.47, ALogP 2.73, HBA 9, HBD 3, PSA 133.45, QED 0.47
Compound (SMILES): O=C(O)C(Cc1ccccc1)(OCc1n[nH]c2cc(-c3n[nH]c4ccc(Cl)cc34)ccc12)C(=O)O
InChIKey: JONNLRSBBWXLTQ-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human recombinant CD73 by malachite green phosphate assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 490.9, ALogP 4.43, HBA 5, HBD 4, PSA 141.19, QED 0.24
Compound (SMILES): O=C(Nc1ccc(-c2nc(-c3ccc(Cl)cc3)no2)cc1)[C@H]1CC(=O)N(C[C@H]2CCCNC2)C1
InChIKey: RBZIYGFPUJDENM-LPHOPBHVSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Negative allosteric modulation of human RXFP3 receptor expressed in CHO-K1 cell membrane assessed as inhibition of relaxin-3-induced stimulation of [35S]GTPgammaS binding followed by relaxin-3 addition and measured after 1 hr
Measurement: IC50 = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 479.97, ALogP 3.84, HBA 6, HBD 2, PSA 100.36, QED 0.56
Compound (SMILES): COc1ccc(-c2[nH]c3ccccc3c2CNCCc2ccc(F)cc2)cc1
InChIKey: UNPKIGGNAIBICJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 using linoleic acid as substrate preincubated for 10 mins followed by substrate addition
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 374.46, ALogP 5.31, HBA 2, HBD 2, PSA 37.05, QED 0.43
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Nc1ncnc(Nc2ccc(C#N)cc2)n1
InChIKey: NAJHCIGIUHEHOH-ONEGZZNKSA-N
Target: Reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9WKE8
Assay: Inhibition of HIV-1 Reverse transcriptase K103N mutant
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 367.42, ALogP 4.38, HBA 7, HBD 2, PSA 110.31, QED 0.64
Compound (SMILES): O=c1c(NCCc2ccccc2F)c(Nc2ccc(Cl)cc2)c1=O
InChIKey: RHWQBVCFJPILOQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor stably expressed in CHO-RD-HGA16 cells assessed as inhibition of CP55940-induced intracellular calcium mobilization incubated for 15 mins by FLIPR assay
Measurement: IC50 = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 344.77, ALogP 3.47, HBA 4, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): CCOc1nc2c(F)c(-c3cccc4ccc(F)cc34)c(CCC#N)cc2c2c1cc(CCC(=O)N(C)C)n2[C@H]1[C@H]2CN[C@@H]1C2
InChIKey: QEROBNKSVMJMBG-JQFXNRFXSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of bodipy-loaded KRAS G12D mutant (unknown origin) assessed as GDP-GTP exchange preincubated for 4 hrs followed by GppNHp and SOS1 addition and measured after 2 hrs by fluorescence based plate reader analysis
Measurement: IC50 = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 607.71, ALogP 6.7, HBA 6, HBD 1, PSA 83.18, QED 0.2
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(C)=O)C(N)=O)[C@@H](C)O)[C@@H](C)CC)C(=O)O)C(=O)O)C(=O)O
InChIKey: LCTPQXNPTONRMX-RJDROYLVSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in human OVCAR-5 cells assessed as intracellular cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 4319.11
Compound (SMILES): O=c1nc2n(c3cccc(Cl)c13)-c1ccc(C3CCNCC3)cc1C21CCCC1
InChIKey: LXVGNNPOKSWREL-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of recombinant human GST-tagged SMARCA2 bromodomain measured after 120 mins incubation by TR-FRET assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 405.93, ALogP 4.68, HBA 4, HBD 1, PSA 46.92, QED 0.64
Compound (SMILES): COc1ccc2c3[nH]c(=O)c4ccccc4c3n(CCCCC(=O)NO)c2c1
InChIKey: QFOMWGAGFNLCLG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 379.42, ALogP 3.32, HBA 5, HBD 3, PSA 96.35, QED 0.27
Compound (SMILES): Cc1scc(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(N)=O)c1NC(=O)[C@@H](N)CCCCNC(=N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)CCN)C(C)C
InChIKey: KOBWZGNIDZNNPX-LUHMCSIDSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
Assay: Binding affinity to EphA4-LBD (unknown origin) assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 1506.75
Compound (SMILES): COc1ccc(/C=N/NC(=S)Nc2c3ccccc3nc3ccccc23)cc1O
InChIKey: UXWSXGQOGZDUKX-YDZHTSKRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 43350 nM (pChEMBL 4.360000133514404)
Descriptors: MW 402.48, ALogP 4.42, HBA 5, HBD 3, PSA 78.77, QED 0.2
Compound (SMILES): COc1ccc(Nc2nccc(Nc3nccs3)n2)cc1
InChIKey: DOBWUPLNYOTVMH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by Kinase-Glo assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 299.36, ALogP 3.43, HBA 7, HBD 2, PSA 71.96, QED 0.75
Compound (SMILES): O=C(Nc1ccc(-c2nc3cc(C(F)(F)F)ccc3[nH]2)cc1)c1ccccc1C(F)F
InChIKey: QIDQRQORBORJAA-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human A549 cells assessed as reduction in IL-beta induced PGE2 release preincubated for 15 mins followed by PGH2 addition and measured after 15 min by RP-HPLC analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 431.36, ALogP 6.44, HBA 2, HBD 2, PSA 57.78, QED 0.37
Compound (SMILES): CC(=O)N1CCC(C(=O)Nc2ccc3c(c2)C(=O)N(C[C@H](O)CN2CCc4ccccc4C2)CC32CCC2)CC1
InChIKey: IWXAXHIQKHUHFY-HHHXNRCGSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant N-terminal FLAG-tagged human full-length PRMT5/full length human MEP50 extracted from baculovirus expression system using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by multimode plate reader analysis
Measurement: IC50 = 3.95 nM (pChEMBL 8.399999618530273)
Descriptors: MW 544.7, ALogP 3.18, HBA 5, HBD 2, PSA 93.19, QED 0.58
Compound (SMILES): O=C(c1cnc(N2CCCC(CO)C2)s1)N1CCC2(CCOCC2)C1
InChIKey: GCYDWOAIOQKKAX-UHFFFAOYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of recombinant human vanin-1 using pantetheine-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader assay
Measurement: IC50 = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 365.5, ALogP 1.99, HBA 6, HBD 1, PSA 65.9, QED 0.89
Compound (SMILES): C[C@](O)(CN1CC2CCC(C1)N2c1ccc(C#N)cn1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: YHJLBKCVHCCCMC-XWEVFREBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type Androgen receptor in human LNCaP cells in presence of R1881
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 484.48, ALogP 2.89, HBA 7, HBD 2, PSA 116.28, QED 0.67
Compound (SMILES): COc1ccc(/C=C2\Sc3ccc(C(=O)NO)cc3C2=O)cc1
InChIKey: SEVUKGHVNCTVJB-NVNXTCNLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr under dark condition by fluorogenic assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 327.36, ALogP 3.14, HBA 5, HBD 2, PSA 75.63, QED 0.51
Compound (SMILES): COc1ccc(-c2cc3c(Sc4nnc(NC(=O)Nc5ccc(Cl)c(C(F)(F)F)c5)s4)ncnc3o2)cc1
InChIKey: QFRUUEPMWQYNIG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant FLT3-ITD mutant expressed in baculovirus-infected Sf9 cells using AGLT (poly(Ala,Glu,Lys,Tyr)6:2:5:1 hydrobromide) as substrate in presence of ATP and [gamma-33P]ATP
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 578.99, ALogP 7.22, HBA 9, HBD 2, PSA 115.06, QED 0.16
Compound (SMILES): Cc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(-c4ccncc4)nc3c2)cnc1N
InChIKey: HPLLOLSLTYGPRH-YCRPNKLZSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells assessed as decrease in SDMA level incubated for 24 hrs by ICW assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 486.6, ALogP 4.58, HBA 7, HBD 2, PSA 114.1, QED 0.41
Compound (SMILES): O=C(O)CNC(=O)c1ncc(-c2cc3ccccc3o2)cc1O
InChIKey: RICSAEYPLFUEGY-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Binding affinity to PHD2 (181 to 462 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 1764 nM (pChEMBL 5.75)
Descriptors: MW 312.28, ALogP 2.01, HBA 5, HBD 3, PSA 112.66, QED 0.68
Compound (SMILES): CCOc1ccc2c(c1)C=C(C(=O)NCc1cc(C(=O)O)c(C)o1)CO2
InChIKey: MMBIMPICMSSTDW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.36, ALogP 2.78, HBA 5, HBD 2, PSA 98, QED 0.82
Compound (SMILES): O=C(Nc1cccc(-c2nc(-c3ccccc3Br)cs2)c1)C1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIKey: PVPNTAJEKDQUGE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH using OMP as substrate by microplate reader analysis
Measurement: IC50 = 88300 nM (pChEMBL 4.050000190734863)
Descriptors: MW 616.99, ALogP 6.93, HBA 5, HBD 1, PSA 79.37, QED 0.25
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(/N=N\c2c(C)nn(CCO)c2C)cc1)NC(=O)c1ccc(OC(C)C)c(Cl)c1
InChIKey: AESZHYKARDHANE-XAWHEUTOSA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Inhibition of CENP-E in human HeLa cells at 20 uM incubated for 2 hrs in absence of light illumination by DAPI staining based assay
Measurement: IC50 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 541.05, ALogP 4.44, HBA 8, HBD 3, PSA 130.2, QED 0.31
Compound (SMILES): CN1C(=O)C(NC(=S)SCC(=O)NC(=O)Nc2cccc(F)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: WHKFCZXDTXYVQC-UHFFFAOYSA-N
Target: Annexin A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P12429
Assay: Binding affinity to CM5 chip-immobilized C-terminal 6xHis-tagged recombinant human ANXA3 extracted from Escherichia coli BL21 (DE3) assessed as dissociation constant by SPR analysis
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 535.63, ALogP 3.92, HBA 6, HBD 3, PSA 102.9, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(-c3cc(C)nc4onc(N)c34)cc2)cc1
InChIKey: NSBHYRAGBOCPEF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin) using Abltide as substrate incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 373.42, ALogP 4.73, HBA 5, HBD 3, PSA 106.07, QED 0.48
Compound (SMILES): O=C(Nc1ccc(Cc2nc3cc(C(F)(F)F)ccc3[nH]2)cc1)c1ccccc1C(F)F
InChIKey: XPLUQMSLVFITHO-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human A549 cells assessed as reduction in IL-beta induced PGE2 release preincubated for 15 mins followed by PGH2 addition and measured after 15 min by RP-HPLC analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 445.39, ALogP 6.36, HBA 2, HBD 2, PSA 57.78, QED 0.35
Compound (SMILES): C[C@H]1O[C@@H](n2cnc3c(NCc4cccc(F)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: VXITTZTVFXMXRX-KRQFVHPKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-NECA from human A3 receptor extracted from human HeLa cell membrane assessed as inhibition of radioligand binding incubated for 180 mins by by microplate beta scintillation counter analysis
Measurement: Ki = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 359.36, ALogP 1.22, HBA 8, HBD 3, PSA 105.32, QED 0.64
Compound (SMILES): CC1COC2(C1)Cn1cc(C(=O)NCc3cccc(Cl)c3F)c(=O)c(O)c1C(=O)C2(C)C
InChIKey: WHJPJTFSOYOLOR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 462.91, ALogP 3.29, HBA 6, HBD 2, PSA 97.63, QED 0.73
Compound (SMILES): CCN(CC)C(=O)c1cncc(-c2ccc(C(=O)N[C@H](C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)C(C)(C)C)cc2)c1
InChIKey: AIPAHQDOJIORSH-RUZDIDTESA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Abltide as substrate incubated for 1 hr by luminescence based ADP-glo assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 589.06, ALogP 6.69, HBA 4, HBD 2, PSA 91.4, QED 0.31
Compound (SMILES): S=C(Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)c1ccccc1
InChIKey: SKYYGOPZUHBMJY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of KDM4D (unknown origin) incubated for 60 mins by microplate reader analysis
Measurement: IC50 = 25620 nM (pChEMBL 4.590000152587891)
Descriptors: MW 397.46, ALogP 5.94, HBA 5, HBD 1, PSA 64.09, QED 0.38
Compound (SMILES): COc1ccc(C(C)=O)c(OC(=O)N(C)Cc2ccccc2F)c1
InChIKey: BANDXXUEHAEKNR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 331.34, ALogP 3.67, HBA 4, HBD 0, PSA 55.84, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(-c3ccc(N4C[C@H](CO)OC4=O)cc3F)cc2)cc1
InChIKey: GJHMPHJGIJXMOS-GOSISDBHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 500.51, ALogP 3.1, HBA 6, HBD 4, PSA 151.06, QED 0.41
Compound (SMILES): S=C1Cc2cc(Br)c(Br)cc2N1
InChIKey: SPJYLBHTJIUJFV-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Botulinum neurotoxins A light chain using SNAPtideflP6 as substrate by SNAPtide assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 307.01, ALogP 3.51, HBA 1, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCN2Cc2ccc3nc(C)[nH]c3c2)c1
InChIKey: MHYUIFKZBXVKNH-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R by FLIPR assay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 401.47, ALogP 3.02, HBA 6, HBD 1, PSA 82.94, QED 0.57
Compound (SMILES): COc1ccc(-c2ccc3c(c2)CC(=S)N3)cc1
InChIKey: FDMHUOUVOOGUTJ-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Botulinum neurotoxins A light chain using SNAPtideflP6 as substrate by SNAPtide assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 255.34, ALogP 3.66, HBA 2, HBD 1, PSA 21.26, QED 0.83
Compound (SMILES): COCCNc1nnc2c3ccc(-c4c(C)nnn4C)cc3n(C(c3ccccn3)C3CCNCC3)c2n1
InChIKey: BCEGPWAKZFXNKU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by FRET assay
Measurement: IC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 512.62, ALogP 3.13, HBA 11, HBD 2, PSA 120.49, QED 0.3
Compound (SMILES): O=C(COc1ccccc1)NCc1noc(C2CCC(=O)N2CC2CC2)n1
InChIKey: SXXRNKZVGPZGBK-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of Helicobacter pylori MurI
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 370.41, ALogP 1.84, HBA 6, HBD 1, PSA 97.56, QED 0.76
Compound (SMILES): O=C(O)c1cnn(-c2ccc(C(=O)NCc3ccon3)cn2)c1
InChIKey: WBXOZFNDHZHAQL-UHFFFAOYSA-N
Target: DNA oxidative demethylase ALKBH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6NS38
Assay: Inhibition of ALKBH2 (56 to 261 residues)(unknown origin) extracted from Escherichia coli BL21 (DE3) using 5'-GAAGACCT(1meA)GGCGTCC-3'/5'- CTGGGACGCCTAGGTCTTCACTG-3' as substrate incubated for 30 mins by FP assay
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 313.27, ALogP 0.88, HBA 7, HBD 2, PSA 123.14, QED 0.72
Compound (SMILES): CCn1cc(-n2nc(C(=O)Nc3cccc(C(=O)O)c3)c3c2C(=O)N(c2ccccc2)CC3)cn1
InChIKey: PSYYDHXCXDRUIQ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using LPC16:0 as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate analysis
Measurement: IC50 = 175.8 nM (pChEMBL 6.75)
Descriptors: MW 470.49, ALogP 3.24, HBA 7, HBD 2, PSA 122.35, QED 0.45
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(O[C@@H]2CCN(c3nc4ccccc4c(=O)[nH]3)C2)cc1
InChIKey: ZKEYTRJIZWTRBP-LJQANCHMSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TEV cleavable N-terminal His6-tagged TNKS2 SAM/catalytic domain (873 to 1162 residues) (unknown origin) extracted from Escherichia coli BL21(DE3) cells incubated for 20 hrs in presence of NAD+ by fluorescence based assay
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 456.5, ALogP 3.84, HBA 6, HBD 2, PSA 96.55, QED 0.46
Compound (SMILES): O=C(O)[C@H](c1cc(F)ccc1C1CCOCC1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: QEZFFSFUZGJEKZ-SQHAQQRYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta6 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 511.64, ALogP 4.71, HBA 6, HBD 2, PSA 83.92, QED 0.45
Compound (SMILES): COC(=O)/C=C/C(=O)NNC(=O)CCc1ccccc1C(=O)N[C@H](C)c1cccc(-c2cn[nH]c2)c1
InChIKey: PRGOBYBZVUCJNQ-GZKZCVOOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease using Z-Arg-Leu-Arg-Gly-Gly-AMC as substrate incubated for 15 mins
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 489.53, ALogP 2.38, HBA 6, HBD 4, PSA 142.28, QED 0.21
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cc(O)c(O)c(Br)c2Br)cc1Br
InChIKey: OMKNKFWXAQWHAV-DUXPYHPUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Allosteric inhibition of PTP1B (unknown origin) using pNPP as substrate incubated for 30 mins by spectrophotometry
Measurement: IC50 = 1429 nM (pChEMBL 5.840000152587891)
Descriptors: MW 506.97, ALogP 5.29, HBA 4, HBD 2, PSA 66.76, QED 0.34
Compound (SMILES): CC1(C)c2cc(C3CCNCC3)ccc2-n2c1nc(=O)c1c(Cl)cccc12
InChIKey: NJWBWYATROZGEA-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Binding affinity to SMARCA2 (unknown origin) incubated for 30 mins by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 379.89, ALogP 4.15, HBA 4, HBD 1, PSA 46.92, QED 0.69
Compound (SMILES): CCC(=O)Nc1cccc(Nc2nc(Nc3ccc4[nH]c(=O)oc4c3)ncc2Cl)c1
InChIKey: PAMIJJJGXKQWTO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using poly (Glu:Tyr) as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 424.85, ALogP 4.4, HBA 7, HBD 4, PSA 124.94, QED 0.36
Compound (SMILES): CCc1cc(C(=O)Nc2ccccc2)nn1Cc1ccc(C(=O)NO)cc1
InChIKey: ZZPZFTYKTXTRQK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 6.14 nM (pChEMBL 8.210000038146973)
Descriptors: MW 364.41, ALogP 2.87, HBA 5, HBD 3, PSA 96.25, QED 0.46
Compound (SMILES): O=C(Nc1ccc(-c2ccccc2OC(F)(F)F)cc1)c1ccc(S(=O)(=O)n2cncn2)cc1
InChIKey: LEHUUSOVRHGRDM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 in human COLO 205 cells by Cell based AKR activity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.45, ALogP 4.33, HBA 7, HBD 1, PSA 103.18, QED 0.43
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4nc(-c5ccc(F)cc5)cc5ncccc45)cn2)C3)cn1
InChIKey: CFHABLKFJNJWPJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wild type RET (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 241.7 nM (pChEMBL 6.619999885559082)
Descriptors: MW 518.6, ALogP 5.36, HBA 7, HBD 0, PSA 67.27, QED 0.3
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCCC[C@H]1C(=O)N1CCO[C@H](c2ccccc2)C1
InChIKey: SULQIHYFFQAYEQ-NLJOTIRTSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Binding affinity to N-terminal his6-tgged STAT6 (unknown origin) (113 to 658 residues) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 677.71, ALogP 5.25, HBA 6, HBD 3, PSA 136.48, QED 0.29
Compound (SMILES): COc1nc(-c2cc(-c3cnn(C4CCOCC4)c3)cnc2N)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIKey: BHROZSQGXIATPN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of human SIK1 (02 to 131) assessed as luminescence signal using AMARAtide/ATP as substrate measured after 120 mins by microplate reader
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 502.5, ALogP 3.51, HBA 8, HBD 1, PSA 108.39, QED 0.57
Compound (SMILES): Cc1c(C(=O)NNC(=S)Nc2ccc(Cl)cc2)nnn1Cc1nc2ccccc2[nH]1
InChIKey: LZJUTHIGOYGTHE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin)
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 440.92, ALogP 2.8, HBA 6, HBD 4, PSA 112.55, QED 0.28
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H]([C@@H](C)O)N(CCc4ccc(C)cc4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2C(C)C)cc1
InChIKey: FDFFSLHGOWSSAJ-WSFBOZKASA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 747.05, ALogP 2.95, HBA 7, HBD 6, PSA 152.71, QED 0.11
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(C(=O)c3cccc(C(F)(F)F)c3)nc2c1
InChIKey: OQMDVATUOBOFAL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human recombinant BRD4 BD1 (42 to 167 residues) extracted from Escherichia coli BL21 (DE3) incubated for 2 hrs by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.31, ALogP 3.19, HBA 5, HBD 1, PSA 81.28, QED 0.71
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCCCC[C@H]1C(=O)N1CCO[C@H](c2ccccc2)C1
InChIKey: YIBMJLGZZKBUNJ-PNIUZAESSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Binding affinity to N-terminal his6-tgged STAT6 (unknown origin) (113 to 658 residues) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 691.73, ALogP 5.64, HBA 6, HBD 3, PSA 136.48, QED 0.27
Compound (SMILES): C=CC[C@H]1C(=O)N(Cc2cccc3ccccc23)C[C@@H]2N(C(=O)NCCCC(F)(F)F)CCC(=O)N21
InChIKey: JNXUANMGPJFSNM-FCHUYYIVSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Agonist activity at Staphylococcus aureus ClpP extracted from Escherichia coli BL21 (DE3) cells using alpha-casein as substrate assessed as substrate hydrolysis preincubated for 15 mins followed by substrate addition and measured after 2 hrs by SDS-PAGE analysis
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 502.54, ALogP 4.04, HBA 3, HBD 1, PSA 72.96, QED 0.46
Compound (SMILES): O=C(c1cnc(N2CC3CC3C2)s1)N1CCC2(CCOCC2)C1
InChIKey: CBYAMGSFYPLGIE-UHFFFAOYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of recombinant human vanin-1 using pantetheine-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 333.46, ALogP 2.24, HBA 5, HBD 0, PSA 45.67, QED 0.83
Compound (SMILES): CCC(=O)Nc1ccc(-c2ccccc2N(Cc2cc(Cl)ccc2OCCOC)C(=O)Cc2ccsc2)cc1
InChIKey: SEPSCNKPKCJRSF-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in mouse JJ74.A1 cells assessed as reduction in LPS/ATP-induced IL-1 beta release pretreated with LPS for 4.5 hrs followed by compound addition for 30 mins prior to ATP addition and measured after 30 mins by ELISA
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 563.12, ALogP 7.22, HBA 5, HBD 1, PSA 67.87, QED 0.19
Compound (SMILES): Cn1ncc2c(Oc3ccc(CP(=O)(O)O)cc3)ccnc21
InChIKey: GGCDEIFPRZWLMK-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ECD-His-tagged human recombinant ENPP1 using 2',3'-cGAMP as substrate preincubated with enzyme for 15 mins followed by substrate addition and incubated in R1 reaction buffer for 1 hr and treated in R2 reaction buffer for 1 hr measured at pH 7.5 by luminescence based analysis
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 319.26, ALogP 2.44, HBA 5, HBD 2, PSA 97.47, QED 0.72
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1CCOC(c2ccncc2)C1
InChIKey: NOCQEYKLMCWZER-KBOKOGPMSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Binding affinity to N-terminal his6-tgged STAT6 (unknown origin) (113 to 658 residues) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 664.67, ALogP 4.26, HBA 7, HBD 3, PSA 149.37, QED 0.32
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CN5CCN(S(C)(=O)=O)CC5)s4)cc3OC)nc2N1C1CCCC1
InChIKey: XAJFRHLSSBZONX-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 1 min followed by ATP and substrate addition and measured after 60 mins by ADP-glo kinase assay
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 641.82, ALogP 3.33, HBA 12, HBD 1, PSA 136.99, QED 0.37
Compound (SMILES): Cc1cc(C)c2[nH]c(=O)c(N)c(-c3ccc(F)c4[nH]ncc34)c2n1
InChIKey: ORXYKKVHDBWZBV-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Binding affinity to GST-tagged PKMYT1 (unknown origin) assessed as apparent inhibition constant by morrison equation based analysis
Measurement: Ki = 1.45 nM (pChEMBL 8.84000015258789)
Descriptors: MW 323.33, ALogP 2.8, HBA 4, HBD 3, PSA 100.45, QED 0.5
Compound (SMILES): CSc1ccccc1[C@H]1CCCN1C(=O)CN1C(=O)CN(Cc2cc(F)c(N)c(F)c2)C1=O
InChIKey: WUJAVSDJEVLTQD-GOSISDBHSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to human full length N-terminal CypA (1 to 165 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as dissociation constant by SPR method
Measurement: Kd = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 474.53, ALogP 3.4, HBA 5, HBD 1, PSA 86.95, QED 0.39
Compound (SMILES): O=[N+]([O-])c1cnc(Cl)nc1N(Cc1ccc(-c2cccc3ccoc23)s1)C1CCS(=O)(=O)C1
InChIKey: VNLFQSGMTIJISQ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 extracted from Escherichia coli BL21 (DE3) cells using TAMRA labelled Bth-(D-Thr(PO3H2))-Pip-Nal-NH2 peptide probe as substrate by fluorescence polarization assay
Measurement: IC50 = 6130 nM (pChEMBL 5.210000038146973)
Descriptors: MW 504.98, ALogP 4.71, HBA 9, HBD 0, PSA 119.44, QED 0.21
Compound (SMILES): CC(C)C[C@H]1C(=O)N(Cc2cccc3ccccc23)C[C@@H]2N(C(=O)NCCCC(F)(F)F)CCC(=O)N21
InChIKey: GLSGLOBXRVHYGQ-XZOQPEGZSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Agonist activity at Staphylococcus aureus ClpP extracted from Escherichia coli BL21 (DE3) cells using alpha-casein as substrate assessed as substrate hydrolysis preincubated for 15 mins followed by substrate addition and measured after 2 hrs by SDS-PAGE analysis
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 518.58, ALogP 4.51, HBA 3, HBD 1, PSA 72.96, QED 0.55
Compound (SMILES): CC(=O)N1CCN(c2ncnc3c2ccn3[C@@H]2C[C@H](CCc3ccc4cc(Br)c(N)nc4c3)[C@@H](O)[C@H]2O)CC1
InChIKey: KDFMMFHWKVQITP-KTEAYJLESA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using histone H4/SAM as substrate incubated for 150 mins by AlphaLISA assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 594.51, ALogP 2.91, HBA 9, HBD 3, PSA 133.63, QED 0.32
Compound (SMILES): O=C(/C=C/c1cc(O)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1
InChIKey: NNFUTNUMVYGNEJ-OWOJBTEDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Allosteric inhibition of PTP1B (unknown origin) using pNPP as substrate incubated for 30 mins by spectrophotometry
Measurement: IC50 = 2545 nM (pChEMBL 5.590000152587891)
Descriptors: MW 492.95, ALogP 4.99, HBA 4, HBD 3, PSA 77.76, QED 0.32
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(C(=O)NCCCC(=O)NO)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: YWLODHBZGDDQGE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) by fluorescence based assay
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 597.09, ALogP 4.06, HBA 7, HBD 5, PSA 140.03, QED 0.11
Compound (SMILES): c1nc(Nc2ccc3scnc3c2)c2ccc(-c3cn[nH]c3)cc2n1
InChIKey: VBZYENJXZKBFAD-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of N-terminal GST-tagged recombinant human RIPK2 (1 to 305 residues) extracted from Sf9 cells preincubated for 10 mins followed by ATP addition and measured after 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 344.4, ALogP 4.37, HBA 6, HBD 2, PSA 79.38, QED 0.51
Compound (SMILES): O=C(O)CCCCNC(=O)c1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)c(F)c3)CC2)cc1
InChIKey: SXSQQOUZHHOJNR-IRJFHVNHSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 555.53, ALogP 5.22, HBA 5, HBD 4, PSA 125.99, QED 0.22
Compound (SMILES): FC(F)c1cc(-c2ccc(Cl)cc2)nc2cc(C(=S)N3C[C@H]4CCCC[C@H]4C3)nn12
InChIKey: PIFMSIKHWWAKKZ-GASCZTMLSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of human TLR4 in LPS-stimulated HEK-Blue hTLR4 cells assessed as reduction in SEAP activity incubated for 24 hrs by microplate reader assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 446.95, ALogP 5.78, HBA 4, HBD 0, PSA 33.43, QED 0.48
Compound (SMILES): COc1ccc(/C=C2\Sc3cc(C(=O)NO)ccc3C2=O)cc1
InChIKey: DQQBOQPTLZTKGT-NVNXTCNLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr under dark condition by fluorogenic assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 327.36, ALogP 3.14, HBA 5, HBD 2, PSA 75.63, QED 0.51
Compound (SMILES): COc1nc([C@H]2C[C@@H]2c2cccc(-c3ccc4c(c3)OCCO4)c2C)ccc1CN[C@@H](C)C(=O)O
InChIKey: VMFYLAQJWUJHCE-IMRHEYAYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 474.56, ALogP 4.67, HBA 6, HBD 2, PSA 89.91, QED 0.49
Compound (SMILES): COCCOc1ccc(C(N)=O)c(-c2c(Cl)ccc3c2C[C@@](CNCCCCCCCCNc2ccc4c(c2)C(=O)N(C2CCC(=O)NC2=O)C4=O)(c2ccccc2)O3)c1F
InChIKey: KOJHWGNJZLSIEE-GBZSUCNCSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Binding affinity to TEAD1 (208 to 426 residues)(unknown origin) extracted from Escherichia coli incubated for 1 hr by FP assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 854.38, ALogP 6.54, HBA 10, HBD 4, PSA 178.39, QED 0.06
Compound (SMILES): CN1C(=O)C(NC(=S)SCC(=O)NC(=O)Nc2cc(Cl)cc([N+](=O)[O-])c2)N=C(c2ccccc2)c2ccccc21
InChIKey: GAYVFRRGTNSGLT-UHFFFAOYSA-N
Target: Annexin A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P12429
Assay: Binding affinity to CM5 chip-immobilized C-terminal 6xHis-tagged recombinant human ANXA3 extracted from Escherichia coli BL21 (DE3) assessed as dissociation constant by SPR analysis
Measurement: Kd = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 597.08, ALogP 4.34, HBA 8, HBD 3, PSA 146.04, QED 0.22
Compound (SMILES): Cc1n[nH]c(C2CC2)c1-c1ccnc(Nc2ccc3c(c2)N(C(C)C)[C@H](C)C(=O)N3C)n1
InChIKey: AKQISRWRISBZLD-OAHLLOKOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 2 to 4 hrs under dark condition by FP assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 431.54, ALogP 4.38, HBA 6, HBD 2, PSA 90.04, QED 0.62
Compound (SMILES): Cn1cc(Nc2ncc(C3CN(c4ncc(-c5ccccc5)cn4)C3)nc2C(N)=O)cn1
InChIKey: QIGBSNUQVXWKDO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of N-terminal GST-fused recombinant human MER (528 to 999 residues) extracted from baculovirus expression system preincubated for 30 mins followed by substrate/ATP addition measured after 60 mins by HTRF analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 427.47, ALogP 2.11, HBA 9, HBD 2, PSA 127.74, QED 0.48
Compound (SMILES): Cc1oc(-c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1nc(CC(C)N2CCCC2)ns1
InChIKey: LRTDPLRFWKOXDD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor in human LNCaP cells transfected with ARR2PB-eGFP incubated for 3 days by synergy H1 microplate reader analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 464.51, ALogP 5.4, HBA 6, HBD 1, PSA 71.26, QED 0.53
Compound (SMILES): C[C@](Oc1ccc(-c2cccc3ccccc23)cc1)(C(=O)O)c1ccccc1
InChIKey: RACIWMNCWUXKGH-RUZDIDTESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Partial agonist activity at human PPARalpha transiently transfected in HepG2 cells assessed as transactivation incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 368.43, ALogP 5.89, HBA 2, HBD 1, PSA 46.53, QED 0.48
Compound (SMILES): Cc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](CCCNC(=N)N)N(CCCC4CCCCC4)C3=N)CCN3C(=N)NC[C@@H]3C)C[C@@H]2Cc2c[nH]cn2)cc1
InChIKey: CLQKCUYJXGDWHV-ZWGRPSGYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 786.13, ALogP 3.5, HBA 6, HBD 8, PSA 193.6, QED 0.05
Compound (SMILES): COc1cc(-c2cn(Cc3ccc(N4CCC(NCC5CCC5)CC4)nn3)nn2)c2cn[nH]c2c1
InChIKey: BCQBGPAWZSEGQL-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 563 nM (pChEMBL 6.25)
Descriptors: MW 473.59, ALogP 3.03, HBA 9, HBD 2, PSA 109.67, QED 0.4
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NC(=S)Nc2nc(-c3ccccc3)cc(-c3ccc(Br)cc3)n2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: HQZOQMMIERFHPE-XYPQWYOHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP-4 incubated for 30 mins by microplate reader assay
Measurement: IC50 = 5.52 nM (pChEMBL 8.260000228881836)
Descriptors: MW 715.58, ALogP 3.94, HBA 12, HBD 2, PSA 164.27, QED 0.19
Compound (SMILES): COC(=O)CCCNC(=S)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: RERPQDPQGCYLCV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of KDM4D (unknown origin) incubated for 60 mins by microplate reader analysis
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 436.49, ALogP 4.39, HBA 7, HBD 2, PSA 102.42, QED 0.25
Compound (SMILES): Cn1c(=O)c2c(c(C(=O)Nc3cccc(C(=O)O)c3)cn2Cc2ccc(F)cc2)c2ccccc21
InChIKey: PMEASQHAZWJWOL-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using LPC 16:0 as substrate assessed as choline release from LPC 16:0 preincubated for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 539.2 nM (pChEMBL 6.269999980926514)
Descriptors: MW 469.47, ALogP 4.63, HBA 5, HBD 2, PSA 93.33, QED 0.39
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(-c4cncs4)c(-c4cnc(N5CC[C@H](O)C5)s4)n3)cc2)CC1
InChIKey: KGVLHUMKIVDIAB-IBGZPJMESA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of Wee-1 (unknown origin) using Poly-Lys Tyr as substrate incubated for 60 mins in presence of ATP by ADP-Glo Kinase assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 520.69, ALogP 3.79, HBA 11, HBD 2, PSA 93.54, QED 0.39
Compound (SMILES): Cc1ccc(-c2cc3c(NCC4CCN(C(=O)[C@@H](C)c5ccccc5)CC4)ccnc3[nH]2)c(-c2ccccc2)c1
InChIKey: PXNXBMQKCSPMEJ-VWLOTQADSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of CSN5 (2 to 257 residues) (unknown origin) expressed in transetta cells preincubated for 20 mins followed by probe addition and measured after 1 hr by fluorescence polarization analysis
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 528.7, ALogP 7.66, HBA 3, HBD 2, PSA 61.02, QED 0.23
Compound (SMILES): Cc1cn(C)nc1Nc1cc2cc(C3CCc4nccn43)nc(N)c2cn1
InChIKey: PGCMMHIBMGQQPC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase greatwall (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GX5
Assay: Inhibition of recombinant N-terminal FLAG-tagged human MASTL (1 to 879 residues) expressed in baculovirus infected Sf21 cells using AQT0693 as substrate
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 360.43, ALogP 2.73, HBA 8, HBD 2, PSA 99.47, QED 0.58
Compound (SMILES): CCC[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)CN(CCO)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O
InChIKey: IMPFFOZMRCAQQK-LAJDWFSASA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: Inhibition of NTCP (unknown origin) stably transfected in HEK293 cells
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 1205.59
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CCCCCN1/C(=C\C=C\C2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: OOJQSEDEYIWOMT-ICWWGQDMSA-O
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity to human AT1R extracted from HEK293T cell membrane assessed as inhibition constant in presence of [125I][Sar1 Ile8]-angiotensin II by competitive radioligand binding assay
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 1485.82
Compound (SMILES): Cc1cccc2oc(C(=O)NS(=O)(=O)c3ccccc3-c3ccccc3)cc12
InChIKey: HCZBTJNWOLANDD-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of his-tagged human recombinant KAT6A (194 to 810 residues) expressed in baculovirus-infected Sf9 insect cells using H4-derived peptide as substrate incubated for 40 mins in presence of AcCoA by TR-FRET assay
Measurement: IC50 = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 391.45, ALogP 4.53, HBA 4, HBD 1, PSA 76.38, QED 0.55
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)c2c(N)noc2n1
InChIKey: XNPBAYXCDBCNLL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin) using Abltide as substrate incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 389.37, ALogP 3.94, HBA 7, HBD 2, PSA 137.18, QED 0.4
Compound (SMILES): O=C(c1cnc(N2CC[C@H](F)C2)s1)N1CCC2(CCOCC2)C1
InChIKey: HFICSCINFSGAMG-LBPRGKRZSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of recombinant human vanin-1 using pantetheine-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader assay
Measurement: IC50 = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 339.44, ALogP 2.33, HBA 5, HBD 0, PSA 45.67, QED 0.83
Compound (SMILES): O=C(O)c1cccc(CN(c2cccc(F)c2)c2ccnc3ccc(C(F)(F)F)cc23)c1
InChIKey: CIZDGKFXRFGUJN-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin) expressed in HEK293 cells using 14C-uric acid as substrate
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 440.4, ALogP 6.43, HBA 3, HBD 1, PSA 53.43, QED 0.36