lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
InChIKey: PJXJJNKJQKAWNV-QLAZATLASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human GR expressed in CHO-K1 cells incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 442.64, ALogP 6.68, HBA 2, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): N#Cc1c(Sc2ccc(-c3nc4cc(C(N)=O)ccc4[nH]3)cc2)nc(S)nc1-c1ccc(Cl)cc1
InChIKey: SAZVOSZYHXMWIB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of Chk2 (unknown origin) assessed as decrease in Cdc25C phosphorylation at Ser216 by ELISA based spectrophotometric analysis
Measurement: IC50 = 46.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 515.02, ALogP 5.75, HBA 7, HBD 3, PSA 121.34, QED 0.16
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)O)C(=O)NCC(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC
InChIKey: OFVXANJIRQGPPI-GSALMZDJSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D using Mca-Gly-Lys-Pro-Ile-Leu-PhePhe-Arg-Leu-Lys-(Dnp)-D-Arg-NH2 as substrate pretreated for 15 mins followed by substrate addition measured at 5 mins interval for 120 mins by fluorescence assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 945.17, ALogP 0.15, HBA 12, HBD 7, PSA 287.18, QED 0.06
Compound (SMILES): O=C1/C(=C/c2cccc(OCCCCCCOc3cccc(Cl)c3)c2)N=C2SCCCN12
InChIKey: WGRIRICPNRNWTF-QJOMJCCJSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at recombinant human GPR18 expressed in CHO cells assessed as increase in beta-arrestin recruitment incubated for 60 mins measured for 1 sec by luminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.02, ALogP 6.03, HBA 5, HBD 0, PSA 51.13, QED 0.31
Compound (SMILES): COc1cc(C(=O)Nc2cc(OC(F)(F)F)ccc2-n2cncn2)ccc1OC1CCCC1
InChIKey: CMYVXIGUBXGCLK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 expressed in HEK cells co-expressing Galpha15 assessed as reduction in L-AP4-induced intracellular calcium flux pretreated for 142 secs followed by glutamate addition and subsequent stimulation of L-AP4 for 40 secs by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 462.43, ALogP 4.75, HBA 7, HBD 1, PSA 87.5, QED 0.55
Compound (SMILES): Cl.N[C@H]1[C@H]2Cc3cc(-c4ccc(F)cc4)ccc3[C@@H]12
InChIKey: CUFJXIHPJQQQTI-CLUYDPBTSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant N-terminal His/GST-tagged LSD1 (172 to 852 residues) expressed in baculovirus infected insect cells using biotin-labeled H3K4me2 (1 to 24 residues) as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 239.29, ALogP 3.09, HBA 1, HBD 1, PSA 26.02, QED 0.81
Compound (SMILES): CCCOc1ccc(-c2cc(OCCN(CC)CC)c3cc(OC(=O)c4ccccc4)ccc3n2)cc1
InChIKey: ZTFWWUNCDAHJIO-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of Staphylococcus aureus SA-1199B NorA assessed as reduction in EtBr efflux measured over 5 mins by fluorescence assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 498.62, ALogP 6.63, HBA 6, HBD 0, PSA 60.89, QED 0.16
Compound (SMILES): CC(C)=C/C=C\[C@H](C)[C@H]1CC[C@]2(C)C[C@H]3[C@@H]4/C(=C\C[C@@H]12)C(=O)O[C@]4(O)C[C@@]3(C)O
InChIKey: KNMOPFLBPXTWRO-UERVZAPGSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis H37Ra PTPB expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate preincubated for 10 mins followed by substrate addition and measured for 5 mins by spectrophotometric analysis
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 400.56, ALogP 4.53, HBA 4, HBD 2, PSA 66.76, QED 0.54
Compound (SMILES): CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3
InChIKey: CGSJXLIKVBJVRY-XTGBIJOFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at Gal4-fused RORgammat DNA binding domain (unknown origin) expressed in 293T cells assessed as SRC1 coactivator recruitment in presence of ursolic acid by TR-FRET assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 384.65, ALogP 7.45, HBA 1, HBD 1, PSA 20.23, QED 0.5
Compound (SMILES): CC(C)CCc1cccc2occ(O)c(=O)c12
InChIKey: ATXAFOJTKRQMEU-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of mouse IL-5-induced cell proliferation in mouse Y16 cells after 48 hrs by WST-1 assay relative to control
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 232.28, ALogP 3.09, HBA 3, HBD 1, PSA 50.44, QED 0.88
Compound (SMILES): COc1ccc(Nc2nc(-c3ccccc3)nc3ccc([N+](=O)[O-])cc23)cc1OC
InChIKey: RHEXYQCYUCRENR-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accumulation assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 402.41, ALogP 4.97, HBA 7, HBD 1, PSA 99.41, QED 0.36
Compound (SMILES): CC1(CC(=O)O)CCc2cc(-c3ccc(NC(=O)Nc4ccccc4)cc3)ccc2C1=O
InChIKey: XJBKQBHFJZUYJD-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT1 expressed in baculovirus infected Sf9 insect microsomal membranes using C10-DAG and C10-CoA as substrate pretreated for 15 mins followed by substrate addition measured after 60 mins by CPM dye based fluorescence assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 428.49, ALogP 5.61, HBA 3, HBD 3, PSA 95.5, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)N[C@@H](C)C(=O)OCn1cc(F)c(=O)[nH]c1=O.Cl
InChIKey: RLAKAGDPKVWFQC-ABZJUALHSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of CD13 on surface of human ES2 cells using L-leucine-p-nitroanilide as substrate after 1 hr
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 521.55, ALogP -0.86, HBA 9, HBD 5, PSA 185.61, QED 0.22
Compound (SMILES): CCCN1C(=O)/C(=N\C(=S)NCc2cc3ccccc3cc2O)c2ccccc21
InChIKey: GRBBZVKJQNEWDO-DAFNUICNSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE (unknown origin) using Hippuryl-L-Histidyl-L-Leucine as substrate after 60 mins by colorimetric method
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 403.51, ALogP 4.17, HBA 3, HBD 2, PSA 64.93, QED 0.64
Compound (SMILES): COc1cc2c(OCCCN(C)C)nc3c4cc5c(cc4ccc3c2cc1OC)OCO5
InChIKey: FFULXXIQPWCBAP-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant human TDP1 using 5'FAM-AGGATCTAAAAGACTT-BHQ-3' as substrate preincubated for 30 mins followed by substrate addition by fluorescence-based assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 434.49, ALogP 4.62, HBA 7, HBD 0, PSA 62.28, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cccc(-c2ccc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)cc2)n1
InChIKey: ZXTNBCJQGUOHPF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using Poly E4Y1 substrate after 1 hr by ADP-Glo assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 442.4, ALogP 5.42, HBA 4, HBD 3, PSA 92.35, QED 0.44
Compound (SMILES): CC(=N)NCc1cccc(CNC(=O)[C@@H](N)CCC(N)=O)c1.Cl.Cl
InChIKey: AMPBKBPXEOLWSW-GXKRWWSZSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant mouse iNOS using [3H]L-arginine as substrate preincubated for 15 mins followed by NADPH addition measured after 20 mins in presence of FMN/FAD by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.38, ALogP -0.02, HBA 4, HBD 5, PSA 134.09, QED 0.34
Compound (SMILES): COc1cc2nc(CCc3ccc(F)cc3)nc(N3CCC(CCNS(N)(=O)=O)CC3)c2cc1OC
InChIKey: PKDNPAMVBDNHTL-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human GFP-fused NPP1 expressed in COS7 cells using pnp-TMP as substrate after 60 mins
Measurement: Ki = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 517.63, ALogP 2.97, HBA 7, HBD 2, PSA 119.67, QED 0.42
Compound (SMILES): COc1cc2ncc(-c3cccc(NC(C)=O)c3)n2cc1S(=O)(=O)C(C)(C)C
InChIKey: NUXKUWVUEGZBPJ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length RIPK2 (unknown origin) pretreated for 30 mins followed by ATP addition measured after 2 hrs by ADP-d2 tracer based fluorescence assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 401.49, ALogP 3.54, HBA 6, HBD 1, PSA 89.77, QED 0.72
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3Cc4ccccc4[C@@H]3NC(=O)CCN(C)C)cc2c1
InChIKey: IVSKBLPKDGJOST-REWPJTCUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of human [125I]-ghrelin from GHS-R1a (unknown origin) expressed in HEK293 cell membranes after 1 hr by radioligand binding assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 404.51, ALogP 2.94, HBA 3, HBD 3, PSA 77.23, QED 0.59
Compound (SMILES): CCOc1cccc(-c2ccc3cn[nH]c3c2)c1F
InChIKey: UYMGCOSVYYGJPG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human His-tagged FGFR1 cytoplasmic domain (308 to 731 residues) expressed in baculovirus expression system using Tyr 04 as substrate measured after 1 hr by Z'-LYTE assay
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 256.28, ALogP 3.77, HBA 2, HBD 1, PSA 37.91, QED 0.77
Compound (SMILES): C/C(=C\C=C\CCO)C[C@H]1[C@H](O)[C@@](C)(O)[C@H]2CCCCN12
InChIKey: CCWBQLZOTVKFAJ-USNSYDTGSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using SKT S2 as substrate measured after 30 mins by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.42, ALogP 1.61, HBA 4, HBD 3, PSA 63.93, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc(C(=O)c3ccc(Br)cc3)c2C(F)(F)F)cc1
InChIKey: JUDVOHVAPWAVFV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 48.9 nM (pChEMBL 7.309999942779541)
Descriptors: MW 475.25, ALogP 2.93, HBA 6, HBD 1, PSA 107.94, QED 0.58
Compound (SMILES): Cc1sc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)nc1-c1cccc(O)c1
InChIKey: CAKZVYQMTIWDJD-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508-del mutant (unknown origin) expressed in human CFBE41o cells harboring HS-YFP preincubated for 24 hrs followed by forskolin/genistein stimulation for 30 mins by fluorescence assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 394.45, ALogP 4.22, HBA 6, HBD 2, PSA 80.68, QED 0.69
Compound (SMILES): Cc1oc(-c2cccc(Cl)c2)nc1CN1CCC(C(=O)NC2CCCc3ccccc32)CC1
InChIKey: BGYZVKLCNIDUKT-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo receptor in mouse NIH/3T3 cells harboring GRE-Luc assessed as inhibition of SAG-induced Hh signaling pathway preincubated with cells followed by SAG addition measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 464.01, ALogP 5.71, HBA 4, HBD 1, PSA 58.37, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: CQSGXKLJCUOTPY-WCLCNARLSA-N
Target: Adenomatous polyposis coli protein (SINGLE PROTEIN), Homo sapiens
UniProt: P25054
Assay: Binding affinity to APC (unknown origin) at 37 degC by ITC method
Measurement: Kd = 1800 nM (pChEMBL 5.75)
Descriptors: MW 884.94, ALogP -0.93, HBA 12, HBD 11, PSA 350.85, QED 0.05
Compound (SMILES): O=S(=O)(Nc1ccc(C2(O)CSC(=S)N2Cc2cnc3ccccc3c2)cc1)c1ccc2c(c1)OCCO2
InChIKey: UYNPPTDQDAFAEI-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of N-terminal His -tagged human PKM2 expressed in Escherichia coli BL21 using PEP as substrate measured at 30 secs intervals for between 3 and 6 mins by fluorescent pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: AC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 565.7, ALogP 4.49, HBA 8, HBD 2, PSA 100.99, QED 0.33
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)CSC(=S)N/N=C/c2ncccc2F)cc1
InChIKey: AKWJTOWXSCKROC-SSDVNMTOSA-N
Target: Cystathionine gamma-lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P32929
Assay: Inhibition of cystathionine gamma-lyase (unknown origin) assessed as reduction in cysteine formation from CPM using L-cystathionine pre-incubated for 15 min followed by L-cystathionine and CPM addition and measured after 7 mins by fluorescence-based primary assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 404.54, ALogP 4.1, HBA 5, HBD 2, PSA 66.38, QED 0.45
Compound (SMILES): CC(=O)c1ccc(NC(=O)Nc2ccc3c(c2)B(O)OC3)cc1
InChIKey: IGYCQDCVOMOMKB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Cryptococcus neoformans
UniProt: Q3I4V7
Assay: Inhibition of Cryptococcus neoformans Can2 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 310.12
Compound (SMILES): CC(C)C[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2ccccc2)c1
InChIKey: VUPIHZMIRUAZCZ-KRWDZBQOSA-N
Target: Leucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2J5
Assay: Inhibition of human LeuRS assessed as reduction in ATP consumption
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 346.45, ALogP 2.53, HBA 4, HBD 2, PSA 89.26, QED 0.84
Compound (SMILES): C=C1CC[C@H]2[C@@](C)(CCC(=O)[C@@]2(C)COC(C)=O)[C@@H]1C/C=C1/C(=O)OC[C@@H]1O[Si](C)(C)C(C)(C)C
InChIKey: WDSMKUOYFZJIPU-OAOWXZOTSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IFNgamma-stimulated STAT3 activation in human AD293 cells incubated with IFNgamma for 16 hrs followed by compound addition measured after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.74
Compound (SMILES): O=C1COCCN1c1ccc(Nc2nc(Cl)nc(NC3CCCCC3)n2)cc1
InChIKey: XVHDQOOJDFMLRQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 pre-incubated for 10 mins before arachidonic acid addition and measured after 2 mins by EIA method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.89, ALogP 3.38, HBA 7, HBD 2, PSA 92.27, QED 0.79
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCNS(=O)(=O)C4CC4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: XXEYBVRRFAKLIM-LBIYKSTISA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at recombinant human GST-tagged FXR LBD (193 to 472 residues) expressed in baculovirus-infected insect cells assessed as recruitment of biotinylated SRC1 peptide measured after 1 hr by Alphascreen assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 495.77, ALogP 4.72, HBA 4, HBD 3, PSA 86.63, QED 0.48
Compound (SMILES): CC(=O)c1cc2c(o1)-c1ccccc1C(=O)C2=O
InChIKey: JIZAAICVOLXFOE-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 phosphorylation at Y705 in human MDA-MB-231 cells after 4 hrs by HTRF assay
Measurement: EC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 240.21, ALogP 2.53, HBA 4, HBD 0, PSA 64.35, QED 0.57
Compound (SMILES): Cn1cnc(S(=O)(=O)N2C[C@H]([C@@H]3CCCO3)[C@@H](Nc3cccc(OC(F)(F)F)c3)C2)c1
InChIKey: VKQNPXHMDJSTLD-ULQDDVLXSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]N-Methyl-SSR504734 binding to human recombinant GlyT1c expressed in CHO cell membranes incubated for 1 hr by liquid scintillation spectrometry
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 460.48, ALogP 2.6, HBA 7, HBD 1, PSA 85.69, QED 0.71
Compound (SMILES): COC(=O)C(N)Cc1ccc(Oc2nc(Cl)nc(Nc3ccc(N4CCOCC4=O)cc3)n2)cc1
InChIKey: DQPQCUKGSDBLPY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 pre-incubated for 10 mins before arachidonic acid addition and measured after 2 mins by EIA method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.93, ALogP 2.47, HBA 10, HBD 2, PSA 141.79, QED 0.44
Compound (SMILES): CC1=C(c2cccc(O)c2)C(c2ccc(OCCN3CCCCCC3)cc2)Oc2ccc(O)cc21
InChIKey: HMKIDPBXOANVOR-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal dextran-treated FBS incubated for 4 hrs by SP1 and anti-ER rabbit monocolnal antibody based in-cell Western assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 471.6, ALogP 6.42, HBA 5, HBD 2, PSA 62.16, QED 0.43
Compound (SMILES): CCc1cc(C(=O)c2cc[n+]([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)cc2C(N)=O)ccn1
InChIKey: VHRYXUSNKVUYLZ-QEFSYXKZSA-O
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 797.59, ALogP -1.83, HBA 19, HBD 8, PSA 348.22, QED 0.04
Compound (SMILES): O=C(O)[C@@H]1CCCN(CCC#Cc2ccc(N=Nc3cccc4ccccc34)cc2)C1
InChIKey: RQGXCCZEKTTXDP-JOCHJYFZSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated cells with photoirradiated compound for 25 mins followed by [3H]GABA addition measured after 4 mins by liquid scintillation counting method
Measurement: IC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 411.51, ALogP 5.79, HBA 4, HBD 1, PSA 65.26, QED 0.43
Compound (SMILES): NC(=O)c1cc2ccc(OC(F)(F)F)cc2n1-c1cccc(CCC(=O)O)c1
InChIKey: YOCROJNDVYFOIL-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of recombinant human sPLA2-10 expressed in Escherichia coli BL21(DE3) using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate pretreated for 20 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 392.33, ALogP 3.65, HBA 4, HBD 2, PSA 94.55, QED 0.67
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC1CCN(Cc2c[nH]c3ccc(Cl)cc23)CC1
InChIKey: VXQIATYQQOBDDU-QHCPKHFHSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli assessed as SOS1-RAS complex formation by measuring exchange of GTP to BODIPY-GDP measured every 3 secs for 30 mins by fluorescence polarization assay
Measurement: EC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 464.01, ALogP 4.2, HBA 3, HBD 4, PSA 89.94, QED 0.33
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1nc(N)c(C(=O)c2ccccc2)s1
InChIKey: FAJIIOCNEPZQTR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using DYRKtide as substrate by ATP regenerative NADH consuming assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 423.54, ALogP 3.46, HBA 8, HBD 2, PSA 83.72, QED 0.59
Compound (SMILES): CC(c1ccc(CN2CCC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cc1)S(N)(=O)=O
InChIKey: ZRWSGICVFGOTIE-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of biotinylated MLL-1 derived biotinylated Btn-PEG2- PEG2-S-Nva-RWRFPARPGTT-Amide binding to recombinant full length N-terminal His-tagged menin (unknown origin) expressed in Escherichia coli incubated for 10 mins by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 539.65, ALogP 4.25, HBA 7, HBD 1, PSA 92.42, QED 0.5
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCC(=O)NCCC(=O)NCCCCCC(=O)N[C@H](CCCCNC(=O)CCCCCNC(=O)CNC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: LGMVRLNQIDGLPP-NDPMDUMDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human DOR expressed in CHO cell membranes assessed as inhibition of CYM51010-induced [35S]-GTPgammaS binding preincubated for 5 mins followed by CYM51010 and [35S]-GTPgammaS addition measured after 80 mins
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1484.76
Compound (SMILES): NC1CCCC(C(=O)Nc2ccc3[nH]nc(Nc4ccccc4)c3c2)C1
InChIKey: IPEPRNJXFDJHFK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ATG13 binding to full-length ULK1 (unknown origin) expressed in HEK293T cells preincubated for 15 mins followed by human C-terminal FLAG-tagged ATG13 addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 349.44, ALogP 3.76, HBA 4, HBD 4, PSA 95.83, QED 0.58
Compound (SMILES): COc1ccc(F)c(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)[O-])cc4O3)cn2)c1.[Na+]
InChIKey: OCSFQBNOPPYMDC-UCXMRBTASA-M
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 60 mins by HTRF assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 461.53, ALogP 6.18, HBA 4, HBD 1, PSA 68.65, QED 0.46
Compound (SMILES): Cc1ccc(COC(=O)N2C[C@@H]3[C@@H](CNC(=O)c4ccc5[nH]c(=O)oc5c4)[C@@H]3C2)nc1
InChIKey: JRBSTKWFQIPCFS-OSYLJGHBSA-N
Target: Autotaxin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64610
Assay: Inhibition of recombinant rat ATX using LPC 18:1 as substrate after 2 hrs by rapidfire/MS-based analysis
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 422.44, ALogP 2.07, HBA 6, HBD 2, PSA 117.53, QED 0.65
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(C)nn3C(C)(C)C)c12
InChIKey: FVJNAHXPZSZFPS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cells after 30 mins by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 459.55, ALogP 5.7, HBA 8, HBD 2, PSA 106.68, QED 0.35
Compound (SMILES): C=CCOCC(O)C[Se]c1ccc(S(N)(=O)=O)cc1
InChIKey: WGOGLMWHOUAANB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 8084.3 nM (pChEMBL 5.090000152587891)
Descriptors: MW 350.3
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)NN4C(=O)CSC4c4c(F)cccc4F)c(F)c3)ccnc2cc1OCCCN1CCCC1
InChIKey: FQIRYXKZWMEKES-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 667.71, ALogP 6.63, HBA 8, HBD 2, PSA 105.26, QED 0.17
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)c1cc(F)c(O)c2ncccc12
InChIKey: QIABZCVRDQQJKB-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of c-terminal hexa-His tagged human MB-COMT expressed in HEK293 cell membrane homogenate using norepinephrine as substrate after 1 hr in presence of SAM by MTase glo methyltransferase assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 321.3, ALogP 3.05, HBA 4, HBD 1, PSA 67.26, QED 0.74
Compound (SMILES): Clc1ccc(Nc2ccc(N3CC4CC(C3)N4)cn2)cc1Cl
InChIKey: MZBXNOWXAZNDIQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 335.24, ALogP 3.68, HBA 4, HBD 2, PSA 40.19, QED 0.9
Compound (SMILES): COc1ccccc1-c1ccc(C(=O)N2[C@@H](c3ccccc3Cl)CC[C@H]2C(=O)O)cc1
InChIKey: MCVFKGHKDGYDHZ-YADHBBJMSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity to human FFA2R expressed in HEK293T cells assessed as induction beta-arrestin-2 recruitment after 10 mins by BRET assay
Measurement: EC50 = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 435.91, ALogP 5.45, HBA 3, HBD 1, PSA 66.84, QED 0.58
Compound (SMILES): C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: CTARIBXOHPKLEC-YOIJMSEJSA-N
Target: Adenomatous polyposis coli protein (SINGLE PROTEIN), Homo sapiens
UniProt: P25054
Assay: Binding affinity to APC protein (303 to 739 residues) (unknown origin) incubated for 60 mins followed by probe addition and measured after 60 mins by competitive fluorescence polarization assay
Measurement: Kd = 10510 nM (pChEMBL 4.980000019073486)
Descriptors: MW 973.99, ALogP -1.28, HBA 13, HBD 13, PSA 386.87, QED 0.03
Compound (SMILES): O=C(O)C1CCCN(CCCC=Cc2ccc(N=Nc3cccc4ccccc34)cc2)C1
InChIKey: NGTAWFALOMYQOB-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated cells with photoirradiated compound for 25 mins followed by [3H]GABA addition measured after 4 mins by liquid scintillation counting method
Measurement: IC50 = 6165.95 nM (pChEMBL 5.210000038146973)
Descriptors: MW 427.55, ALogP 6.85, HBA 4, HBD 1, PSA 65.26, QED 0.32
Compound (SMILES): CN1CC[C@@H](C(=O)N[C@H]2c3ccccc3C[C@@H]2NC(=O)c2ccc3c(ccn3C)c2)C1
InChIKey: IGEOIWIIRKAHCI-NWSQWKLXSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of human [125I]-ghrelin from GHS-R1a (unknown origin) expressed in HEK293 cell membranes after 1 hr by radioligand binding assay
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 416.53, ALogP 2.64, HBA 4, HBD 2, PSA 66.37, QED 0.69
Compound (SMILES): Cc1nc(Nc2c[nH]nc2C(=O)Nc2ccc(CN3CCOCC3)cc2)c2cc(C(C)C)sc2n1
InChIKey: QYUAZFYQXCJXEM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) by Hotspot assay
Measurement: IC50 = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 491.62, ALogP 4.67, HBA 8, HBD 3, PSA 108.06, QED 0.34
Compound (SMILES): O=C(NCCCN1CCCC1)c1ccc(Cl)cc1
InChIKey: TUMNDNXJUNXGEL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from S1R in human Jurkat cell membranes after 2 hrs by liquid scintillation counting
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 266.77, ALogP 2.56, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccc(CC(C)C)c(C#N)c3)c(C(F)(F)F)c2)cc1
InChIKey: IDDOTRDVQFMFJR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-biphenyl]-4-yl)methyl)benzenesulfonamide-induced co-activator SRC1 peptide recruitment after 1 hr by FRET based LANCE assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 528.6, ALogP 6.42, HBA 4, HBD 1, PSA 87.03, QED 0.37
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)N4CCC[C@@H]4C(=O)O)ccc1c23
InChIKey: GWXPEKYEANOENV-CQSZACIVSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 bromodomain-1 (unknown origin) expressed in Escherichia coli BL21(DE3) using SGRGK(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K-Biotin as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins by Alphascreen assay
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 374.42, ALogP 2.06, HBA 4, HBD 1, PSA 94.99, QED 0.88
Compound (SMILES): CCCOc1ccc(-c2cc(OCCN3CCc4cc(OC)c(OC)cc4C3)c3cc(OC)c(OC)cc3n2)cc1
InChIKey: NUPHAHUNOVWYAU-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA in Staphylococcus aureus SA-1199B expressing GrlA A116E mutant assessed as reduction in EtBr efflux incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 558.68, ALogP 6.16, HBA 8, HBD 0, PSA 71.51, QED 0.2
Compound (SMILES): CCC(C)(C)c1ccc(OCCCCN2CCN(c3cccnc3)CC2)cc1
InChIKey: FJKDSAMSRMUCBY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from recombinant human H3 receptor expressed in HEK293 cells after 90 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 381.56, ALogP 4.75, HBA 4, HBD 0, PSA 28.6, QED 0.59
Compound (SMILES): CCOC(=O)C(Cc1ccc(OCCn2c(=O)sc3cc(/C=C/c4cc(O)cc(O)c4)ccc32)cc1)OCC
InChIKey: DNVYUYDKHHRBIH-AATRIKPKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human Gal4-fused PPARalpha LBD expressed in African green monkey COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 549.65, ALogP 5.23, HBA 9, HBD 2, PSA 107.22, QED 0.18
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3cccc(Nc4c5ccccc5nc5ccccc45)c3)nc12
InChIKey: IIACKSSYNZNERN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) assessed as reduction in biotinylated poly(ADP-ribose) incorporation on to histone protein by ELISA based colorimetric assay
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 429.48, ALogP 5.77, HBA 4, HBD 3, PSA 96.69, QED 0.31
Compound (SMILES): COc1cccc(Nc2nc(-c3cccnc3)nc3ccc(NC(=O)c4cccnc4)cc23)c1
InChIKey: YIKXLYCLWMHKIQ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accumulation assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 448.49, ALogP 5.09, HBA 7, HBD 2, PSA 101.92, QED 0.37
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(=O)N[C@@H](C)c3n[nH]c(=O)o3)cc2OCCNC(=O)OC(C)(C)C)c(Cl)c1Cl
InChIKey: ATPZHMVWATVBIK-LBPRGKRZSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli C-terminal His6-tagged DNA gyrase B expressed in Escherichia coli BL21(DE3) preincubated for 10 mins followed by ATP addition measured after 30 mins by purine nucleoside phosphorylase enzyme coupled spectrophotometric method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 583.43, ALogP 3.95, HBA 8, HBD 5, PSA 180.44, QED 0.23
Compound (SMILES): CCC(=O)N1CC[C@H](Oc2ncnc3c2CN(c2ccc(OC)nc2)CC3)C1
InChIKey: SAUGHQPXXQTNJR-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (unknown origin) using phosphatidyl inositol/n-Octyl-glucoside as substrate measured after 30 mins by KinaseGlo assay
Measurement: IC50 = 6660 nM (pChEMBL 5.179999828338623)
Descriptors: MW 383.45, ALogP 1.83, HBA 7, HBD 0, PSA 80.68, QED 0.78
Compound (SMILES): Cc1ccc(-c2cc(C)c(Nc3ccnc(Nc4ccc(C#N)cc4)n3)c(C)c2)cc1
InChIKey: LQBLCVLTPIUNBP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 reverse transcriptase p66/p51 using poly (rA)/anoligo (dT)16 as template/primer assessed as inhibition of biotin-dUTP incorporation after 40 mins by Pico-Green staining based fluorescence assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 405.51, ALogP 6.43, HBA 5, HBD 2, PSA 73.63, QED 0.4
Compound (SMILES): CCC(C)Oc1ccc(-c2cc(C(=O)O)nc(S)n2)cc1I
InChIKey: ZBHVGFDZOLWPQG-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 5 mins followed by substrate addition measured for 20 mins by spectrophotometric method
Measurement: IC50 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 430.27, ALogP 3.91, HBA 5, HBD 2, PSA 72.31, QED 0.43
Compound (SMILES): Clc1cncc(NCCCCN2CCN(c3ccccc3)CC2)n1
InChIKey: ZJZRPZBCQDGSLP-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human HRH1 expressed in HEK cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 345.88, ALogP 3.14, HBA 5, HBD 1, PSA 44.29, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)Nc2cnc(Nc3cc(OC)cc(OC)c3)nc2Oc2ccc(C)cc2OC)cc1
InChIKey: UJPUZWUQPJPBIM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin) after 120 mins in presence of 33P-ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 531.57, ALogP 6, HBA 9, HBD 3, PSA 125.09, QED 0.23
Compound (SMILES): Oc1cc(Oc2cccc(-c3cccc(O)c3F)n2)ccc1F
InChIKey: URNXTVXZHNOBRL-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BPX1
Assay: Binding affinity to recombinant 17beta-HSD14 (unknown origin) expressed in Escherichia coli BL21 pLysS strain using E2 as substrate in presence of NAD measured continuously for 15 mins by fluorimetric method
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 315.27, ALogP 4.23, HBA 4, HBD 2, PSA 62.58, QED 0.76
Compound (SMILES): O=C(O)C1CCCN(CCCC#Cc2ccc(/N=N/c3ccccc3)cc2)C1
InChIKey: SUQCNZSNLGXHRK-OCOZRVBESA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 7585.78 nM (pChEMBL 5.119999885559082)
Descriptors: MW 375.47, ALogP 5.03, HBA 4, HBD 1, PSA 65.26, QED 0.44
Compound (SMILES): COc1ccc(-n2nc(C)c3conc3c2=O)cc1
InChIKey: ASXSNATYQDGTAJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of MPEP from mGluR5 (unknown origin) after 3 hrs by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 257.25, ALogP 1.69, HBA 6, HBD 0, PSA 70.15, QED 0.7
Compound (SMILES): CCN1CCN(c2ncnc3oc(-c4ccccc4)nc23)CC1
InChIKey: RUDKVAUBFFMEHI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55940 from human CB1 expressed in CHO cells after 90 mins by TopCount scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 309.37, ALogP 2.43, HBA 6, HBD 0, PSA 58.29, QED 0.74
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)Cn2ccc(=O)[nH]c2=O)c1
InChIKey: XXCVJPSUMCPKTN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 7966.7 nM (pChEMBL 5.099999904632568)
Descriptors: MW 324.32, ALogP -1.18, HBA 6, HBD 3, PSA 144.12, QED 0.65
Compound (SMILES): O=C1CS/C(=N/c2ccccc2)N1Cc1ccncc1
InChIKey: VGVDHVBMCRIYKG-BMRADRMJSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 using 4-NPA as substrate after 3 mins by spectrophotometric analysis
Measurement: IC50 = 26150 nM (pChEMBL 4.579999923706055)
Descriptors: MW 283.36, ALogP 2.84, HBA 4, HBD 0, PSA 45.56, QED 0.87
Compound (SMILES): O=C1Nc2ccc(C(=O)N[C@H](CO)c3ccccc3)cc2/C1=C(\c1ccc(F)cc1)c1ncc[nH]1
InChIKey: NCVIHHFKOXQFJV-PDWGEAQMSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of full length human PAK4 using substrate S2 after 60 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.49, ALogP 3.92, HBA 4, HBD 4, PSA 107.11, QED 0.32
Compound (SMILES): O=S(=O)(NCCc1c(C(c2ccc(Br)cc2)c2[nH]c3ccccc3c2CCNS(=O)(=O)c2ccc(Cl)cc2)[nH]c2ccccc12)c1ccc(Cl)cc1
InChIKey: CDGQWHFVOYMKAZ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin) using O-benzyl fluorescein benzyl ester as substrate in presence of NADPH-generating system by fluorescence assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 836.66, ALogP 8.94, HBA 4, HBD 4, PSA 123.92, QED 0.09
Compound (SMILES): CN1Cc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccc(Br)cc5)c4)s3)ccc2C1=O
InChIKey: VVRCOYLPTMJATF-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of perforin (unknown origin)-mediated 51Cr-labelled human Jurkat cell lysis preincubated with protein for 30 mins followed by cell addition measured after 4 hrs by gamma counting method
Measurement: IC50 = 8770 nM (pChEMBL 5.059999942779541)
Descriptors: MW 540.46, ALogP 5.63, HBA 5, HBD 1, PSA 79.37, QED 0.36
Compound (SMILES): Cl.O=C(O)CNC(=O)c1c(O)cc(CCc2ccc(F)cc2)n2ncnc12
InChIKey: MBDZVKYAOBRYFK-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human HIF-PHD2 assessed as reduction in HIF1-alpha binding to VBC complex using biotin-labeled HIF1-alpha peptide as substrate preincubated for 10 mins followed by human VBC complex addition in presence of 2-oxoglutarate by HTRF assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 358.33, ALogP 1.17, HBA 6, HBD 3, PSA 116.82, QED 0.61
Compound (SMILES): CCC1(CC(=O)O)CCc2cc(-c3ccc(NC(=O)Nc4ccc(C)cc4)cc3)ccc2C1=O
InChIKey: LQSSKHXSONOXGH-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT1 expressed in baculovirus infected Sf9 insect microsomal membranes using C10-DAG and C10-CoA as substrate pretreated for 15 mins followed by substrate addition measured after 60 mins by CPM dye based fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 456.54, ALogP 6.31, HBA 3, HBD 3, PSA 95.5, QED 0.41
Compound (SMILES): O=C(c1ccc(-c2ccccc2F)o1)N1CCc2ccccc2C1
InChIKey: BYRQITBUUMMABY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U937 cells-derived PDE4B using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 46100 nM (pChEMBL 4.340000152587891)
Descriptors: MW 321.35, ALogP 4.28, HBA 2, HBD 0, PSA 33.45, QED 0.71
Compound (SMILES): O=C(NCCN1CCOCC1)Nc1cccc(-c2ccc3nc(NC(=O)C4CC4)sc3n2)c1
InChIKey: NVIJYBFQLMPXOI-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using DYRKtide as substrate by ATP regenerative NADH consuming assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 466.57, ALogP 3.16, HBA 7, HBD 3, PSA 108.48, QED 0.49
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(C)cc2NS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: MMNVZLJZTMBSGA-UHFFFAOYSA-N
Target: Protein lin-28 homolog A (SINGLE PROTEIN), Mus musculus
UniProt: Q8K3Y3
Assay: Binding affinity to mouse N-terminal Halo-fused/biotin-labelled Lin28A expressed in Escherichia coli BL21(DE3) assessed as inhibition of protein interaction with pre-Let-7d microRNA measured after 1 hr by cat-ELCCA
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 430.55, ALogP 4.21, HBA 4, HBD 2, PSA 92.34, QED 0.61
Compound (SMILES): CC(=O)Nc1cccc(Nc2nc(-c3cccc(C(F)(F)F)c3)nc3ccc([N+](=O)[O-])cc23)c1
InChIKey: YQXGMVVYEPQHMC-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accumulation assay
Measurement: IC50 = 44.8 nM (pChEMBL 7.349999904632568)
Descriptors: MW 467.41, ALogP 5.93, HBA 6, HBD 2, PSA 110.05, QED 0.28
Compound (SMILES): Nc1sncc1-c1ccccc1
InChIKey: DHCHQUMZVWEXNI-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO2 in human SW48 cells assessed as decrease in conversion of tryptophan to N-formylkynurenine after 30 mins by fluorescence assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 176.24, ALogP 2.39, HBA 3, HBD 1, PSA 38.91, QED 0.72
Compound (SMILES): C=CCc1cc(-c2sc(NC(=O)C(C)(C)C)nc2C)nn1C(=O)Nc1ccccc1
InChIKey: LQRLFLLLWQECLD-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508-del mutant (unknown origin) expressed in human CFBE41o cells harboring HS-YFP preincubated for 24 hrs followed by forskolin/genistein stimulation for 30 mins by fluorescence assay
Measurement: EC50 = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 423.54, ALogP 5.11, HBA 6, HBD 2, PSA 88.91, QED 0.56
Compound (SMILES): CC1CN(C(=O)Cn2cc(CN3CCN(C)CC3)c3ccc(NC(=S)NCCc4c[nH]c5ccccc45)cc32)CCO1
InChIKey: AYQAPJBTCZCQCL-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Binding affinity to N-terminal thioredoxin-His6 tag with N-terminal thrombin-cleavage site containing recombinant BCL6 BTB domain C8Q/C67R/C84N/E99V mutant ( 1 to 129 residues) (unknown origin) expressed in Escherichia coli by BCOR peptide based AlphaLisa method
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 587.79, ALogP 3.65, HBA 6, HBD 3, PSA 80.8, QED 0.27
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(-n3ccc4cc(C(=O)NCC(C)C)ccc43)nc2N1C1CCCC1
InChIKey: MCJYLZXJWVLMLI-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition human recombinant full length His-tagged Plk1 expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 121.5 nM (pChEMBL 6.920000076293945)
Descriptors: MW 474.61, ALogP 4.31, HBA 6, HBD 1, PSA 83.36, QED 0.58
Compound (SMILES): CCN(CC)Cc1ccccc1NC(=O)Nc1ccc(CCNc2ncnc3oc(-c4ccccc4)c(Cl)c23)cc1
InChIKey: ALGXUTHRGCWFHE-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged human recombinant Aurora A kinase domain (123 to 401 residues) expressed in Sf9 cells after 120 mins by kinase-glo luminescence assay
Measurement: IC50 = 461.9 nM (pChEMBL 6.329999923706055)
Descriptors: MW 569.11, ALogP 7.68, HBA 6, HBD 3, PSA 95.32, QED 0.15
Compound (SMILES): O=C(N/N=C/c1ccc(F)cc1)c1ccc(CN2CCCC(O)C2)cc1
InChIKey: CIBYXFRJRYQLIC-WSDLNYQXSA-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 = 8650 nM (pChEMBL 5.059999942779541)
Descriptors: MW 355.41, ALogP 2.55, HBA 4, HBD 2, PSA 64.93, QED 0.64
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccnc4ccccc34)c12
InChIKey: AEANZCXROGPSBY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 DE3 cells after 30 mins by Flourescence polarization assay
Measurement: IC50 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 435.49, ALogP 5.92, HBA 6, HBD 1, PSA 89.72, QED 0.37
Compound (SMILES): CN1Cc2cc(-c3ccc(-c4cccc(S(=O)(=O)Nc5ccccn5)c4)s3)ccc2C1=O
InChIKey: KTIDMXOYLUQHRH-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of perforin (unknown origin)-mediated 51Cr-labelled human Jurkat cell lysis preincubated with protein for 30 mins followed by cell addition measured after 4 hrs by gamma counting method
Measurement: IC50 = 8920 nM (pChEMBL 5.050000190734863)
Descriptors: MW 461.57, ALogP 4.86, HBA 5, HBD 1, PSA 79.37, QED 0.46
Compound (SMILES): CC(C)(C)[Si](C)(C)O[C@@H]1CC[C@]2(C)[C@H](CC[C@@]3(CO3)[C@H]2C/C=C2/C(=O)OC[C@H]2O)[C@]1(C)CO
InChIKey: MMSUDXPTHLZGGS-ZFGIWEOCSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IFNgamma-stimulated STAT3 activation in human AD293 cells incubated with IFNgamma for 16 hrs followed by compound addition measured after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 5390 nM (pChEMBL 5.269999980926514)
Descriptors: MW 480.72
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: SKDSVUVJPWHTOI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 506.69, ALogP 5.96, HBA 7, HBD 1, PSA 63, QED 0.34
Compound (SMILES): CCc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1ccoc1
InChIKey: RBGLFHSKAZJIFH-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) incubated for 1 hr using fluorescein-poly-GAT substrate by TR-FRET based LANCE ULTRA kinase assay
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 495.55, ALogP 5.26, HBA 4, HBD 1, PSA 48.72, QED 0.49