lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(N2CCNCC2)nc1)c1cc(C(=O)c2c(Cl)ccc(Cl)c2F)c[nH]1
InChIKey: QVXVAGAEHWIYSM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of ERK5 (unknown origin) using K-5FAM-LVEPLTPSGEAPNQ-COOH as substrate incubated for 2 hrs in presence of ATP by IMAP-FP assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 462.31, ALogP 3.75, HBA 5, HBD 3, PSA 90.12, QED 0.4
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2cc(F)c(F)c(F)c2)NC(=O)[C@H](Cc2cscn2)NC1=O
InChIKey: VPRPWXTXYULUDY-CBFDLFFLSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant biotinylated KRAS G12D mutant (unknown origin) assessed as inhibition of SOS-catalyzed nucleotide exchange preincubated for 60 mins followed by addition of human SOS protein and unlabeled GTP and measured after 60 mins by TR-FRET analysis
Measurement: IC50 > 11110 nM (pChEMBL 4.953999996185303)
Descriptors: MW 2041.39
Compound (SMILES): CN1CCN(C(=O)CO/N=C2C(=C3/C(=O)Nc4ccc(F)cc43)/Nc3ccccc3/2)CC1.Cl
InChIKey: ZHMYCOXSTNNVHC-XUAPAYBYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant His-tagged FLT3 kinase domain (564 to 958 residues) expressed in baculovirus expression system incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 435.46, ALogP 2.11, HBA 6, HBD 2, PSA 86.27, QED 0.57
Compound (SMILES): COc1ccc(C2CC2)cc1S(=O)(=O)Nc1ccc2c(c1)CCN2C(=O)C(C)(C)C
InChIKey: COFOQCZUUYGSHI-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of TRIM24 (unknown origin) measured alphascreen assay
Measurement: IC50 = 27650 nM (pChEMBL 4.559999942779541)
Descriptors: MW 428.55, ALogP 4.31, HBA 4, HBD 1, PSA 75.71, QED 0.77
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1[nH]c2ccccc2c1Cl)c1ccc(F)cc1Cl
InChIKey: HUQVRIJCSRWPQV-CCDJVQBGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using testosterone as substrate
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 480.37, ALogP 8.08, HBA 1, HBD 2, PSA 53.09, QED 0.22
Compound (SMILES): COc1cc2nn([C@H]3CC[C@H](N(C)C(C)=O)CC3)cc2cc1C(=O)Nc1cnc2cccnn12
InChIKey: KCLRYKVPNGGTRV-IYARVYRRSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant human full-length His-tagged IRAK4 expressed in baculovirus infected insect cells using KKARFSRFAGSSPSQSSMVAR as substrate preincubated for 15 mins followed by substrate addition and measured after 2 hrs by LC-MS/MS analysis
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 461.53, ALogP 3.3, HBA 8, HBD 1, PSA 106.65, QED 0.49
Compound (SMILES): CNC(=O)c1cccc(-c2cnc3cc(-c4cnn(C)c4)c(OC4COC4)nn23)c1
InChIKey: KCWGQPNZUSKGQY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of N-terminal His-Avi tagged recombinant human FGFR3 (447 to 761 residues) expressed in an Sf9 infected baculovirus expression system using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 404.43, ALogP 1.93, HBA 8, HBD 1, PSA 95.57, QED 0.55
Compound (SMILES): CCc1ccc2c(c1)nc(NCc1cccs1)n2Cc1ccccc1
InChIKey: UUBAWGDTSJJWTJ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of human TRPC5 channel expressed in HEK293 cells assessed as inhibition of EA-evoked Calcium influx by measuring reduction in intracellular Ca2+ level and measured upto 360 sec by Fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 347.49, ALogP 5.32, HBA 4, HBD 1, PSA 29.85, QED 0.51
Compound (SMILES): CCN1CCN(c2ccc(-c3cc(Cl)c4cn(C(C(=O)Nc5nccs5)c5ncn6c5C[C@@H](F)C6)nc4c3Cl)cc2)CC1
InChIKey: STKVRLFVUMSYGE-OJQMSQGESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) phosphorylation expressed in mouse BaF3 cells measured after 4 hrs by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 639.59, ALogP 5.93, HBA 9, HBD 1, PSA 84.11, QED 0.24
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)N[C@@H](CNC(=O)CCn1cnc2cc(Br)c(Cl)cc2c1=O)c1cccc(-c2ccc3c(N)ncnc3c2)c1
InChIKey: BZDITDHDOSWBNT-RKQBMHSKSA-N
Target: Threonine--tRNA ligase (SINGLE PROTEIN), Salmonella enterica
UniProt: A0A3F3IEK2
Assay: Inhibition of recombinant salmonella enterica threonyl-tRNA synthetase assessed as reduction in enzyme activity incubated for 20 min by Kinase Glo luminescence assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 693.99, ALogP 3.08, HBA 10, HBD 5, PSA 191.14, QED 0.15
Compound (SMILES): CCCCCC[Si](C)(C)c1cc(OC)c([C@H]2C=C(CO)[C@H]3C[C@@H]2C3(C)C)c(OC)c1
InChIKey: XWDCFKORUHOXRS-BDTNDASRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from recombinant human CB1 receptor expressed in CHO cells assessed as inhibition constant incubated for 120 mins by radioligand binding assay
Measurement: Ki = 2893.45 nM (pChEMBL 5.539999961853027)
Descriptors: MW 430.71
Compound (SMILES): CCN(Cc1ccc(C(=O)N2CCC[C@@H]2C#N)s1)c1ccc(F)cc1
InChIKey: AQYKGKLKIQVGOS-MRXNPFEDSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulator activity at GluA2-AMPA receptor (unknown origin) by FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 357.45, ALogP 4.04, HBA 4, HBD 0, PSA 47.34, QED 0.81
Compound (SMILES): Cc1cccc2c(Nc3ccnc(Nc4cccc(CN5CCN(C)CC5)c4)n3)cnnc12
InChIKey: QECKUDVHPFTDIB-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Displacement of Alexa Fluor labeled tracer 178 from ALK5 (unknown origin) using anti-GST antibody incubated for 60 mins by TR-FRET based LanthaScreen Eu-Kinase binding assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 440.56, ALogP 3.96, HBA 8, HBD 2, PSA 82.1, QED 0.47
Compound (SMILES): CC1=C/C(=N/OC(=O)c2ccc(CNC(=O)CCc3cn(CCCCCCOCCOCCNC(=O)[C@H](C)CCC45CC6CC(CC(C6)C4)C5)nn3)cc2C)C(C)=CC1=O
InChIKey: BQXHVNSZFNOCDQ-IUSJNPHJSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of 5-carboxyfluoresceinGPMQSpTPLNG-OH peptide binding to PLK1 (326 to 603 residues) PBD (unknown origin) preincubated for 1 hrs with compound followed by peptide addition and measured after 75 mins by fluorescence polarization assay
Measurement: IC50 = 48200 nM (pChEMBL 4.320000171661377)
Descriptors: MW 827.08, ALogP 7.17, HBA 11, HBD 2, PSA 163.1, QED 0.05
Compound (SMILES): Cn1cc(-c2cnc3ccc(CCn4nc(-c5cccc(C(F)(F)F)c5)ccc4=O)cc3c2)cn1
InChIKey: LTKCXDIYFSANRA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal His/SUMO tagged wild type human c-Met (1038 to 1346 residues) transfected in Escherichia coli using Tyr06 peptide as substrate incubated for 1 hr in presence of ATP by FRET-based Z'-Lyte assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 475.47, ALogP 5.12, HBA 6, HBD 0, PSA 65.6, QED 0.35
Compound (SMILES): COc1cc(OCC(=O)Nc2cc(OC(F)(F)F)ccc2-n2cncn2)ccc1OC1COC1
InChIKey: KGZJVSVIUHWKQW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 in HEK cells expressing Galpha15 assessed as inhibition of L-AP4-induced response measured by calcium mobilization assay
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 480.4, ALogP 2.97, HBA 9, HBD 1, PSA 105.96, QED 0.5
Compound (SMILES): Fc1ccc2c(c1CNc1ncc(-c3cccnc3)c3nncn13)CCO2
InChIKey: GNJGTNXXYAEHGW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using bufuralol as substrate incubated for 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 362.37, ALogP 2.87, HBA 7, HBD 1, PSA 77.23, QED 0.6
Compound (SMILES): C[C@H](Oc1ccc2c(c1)OCCn1cc(N3C(=O)OC[C@H]3C(F)F)nc1-2)C(N)=O
InChIKey: RHSKSJFGOLQNQO-CABZTGNLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:3PS as substrate in presence of ATP measured after 120 mins by ADP-Glo assay
Measurement: Ki = 0.853 nM (pChEMBL 9.069999694824219)
Descriptors: MW 408.36, ALogP 1.79, HBA 7, HBD 1, PSA 108.91, QED 0.81
Compound (SMILES): COC1=CC(=O)N(C(=O)/C=C/[C@H](CCc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C2CCN(C)CC2)C1Cc1ccc(-c2ccc3ccccc3c2)cc1
InChIKey: CWMRMINMEZKQSF-VMZLFOEJSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain using Z-FR-AMC as substrate preincubated for 10 mins followed by substrate addition by fluorimetric analysis
Measurement: IC50 = 1.56 nM (pChEMBL 8.8100004196167)
Descriptors: MW 868.13, ALogP 7.39, HBA 7, HBD 3, PSA 137.15, QED 0.08
Compound (SMILES): CCCC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2I)c1
InChIKey: BPYKQTHTQTXEMN-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H093
Assay: Inhibition of NUAK2 (unknown origin)
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 602.48, ALogP 5.12, HBA 8, HBD 2, PSA 91.85, QED 0.33
Compound (SMILES): N#Cc1ccc(Nc2cnccc2SCc2ccccc2C(=O)[O-])c2ccccc12.[Na+]
InChIKey: VFQCYGPPRZHSKX-UHFFFAOYSA-M
Target: Solute carrier family 22 member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q4U2R8
Assay: Inhibition of OAT1 (unknown origin) expressed in HEK293 cells assessed as inhibition of 6-CFL uptake preincubated for 30 mins followed by incubation with 6-CFL and measured after 15 mins by fluorescence based analysis
Measurement: IC50 = 32140 nM (pChEMBL 4.489999771118164)
Descriptors: MW 411.49, ALogP 5.84, HBA 5, HBD 2, PSA 86.01, QED 0.39
Compound (SMILES): C[C@@H]1COCCN1c1cc2n(n1)[C@H](C1CC1)CNC2=O
InChIKey: VQKZPIYTTZRKQX-SKDRFNHKSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of human wild type N-terminal GST tagged VPS34 (1 to 887 end) expressed in baculovirus infected Sf21 insect cells using PI and Phosphatidylserine as substrate preincubated with compound for 20 mins followed by substrate addition measured after 90 mins in presence of ATP by ADP-Glo kinase based luminescence assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 276.34, ALogP 0.8, HBA 5, HBD 1, PSA 59.39, QED 0.87
Compound (SMILES): O=C(NO)c1ccc2c(c1)CCN(S(=O)(=O)c1cc(F)c(F)c(F)c1F)C2
InChIKey: YGSMPRINJCSYQS-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length human recombinant HDAC3 expressed in Sf9 baculovirus system using FAM-labeled acetylated peptide as substrate by measuring fluorescence intensity by EMSA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 404.34, ALogP 2.11, HBA 4, HBD 2, PSA 86.71, QED 0.27
Compound (SMILES): O=C(O)c1cn(Cc2ccc(F)cc2)c2ccc(OCCCCc3ccccc3)cc2c1=O
InChIKey: FNTNNOXTCVMRCZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant His-tagged wild-type HIV-1 group M subtype B BH10 reverse transcriptase-associated RNase H activity harboring p66/p51 hetrodimer expressed in Escherichia coli M15 using GTTTTCTTTTCCCCCCTGAC-30 fluorescein/50-CAAAAGAAAAGGGGGGACUG-30 Dabcyl RNA/DNA template-primer as substrate incubated for 1 hr by multilabel counter plate reader analysis
Measurement: IC50 = 8270 nM (pChEMBL 5.079999923706055)
Descriptors: MW 445.49, ALogP 5.29, HBA 4, HBD 1, PSA 68.53, QED 0.36
Compound (SMILES): O=c1[nH]cc([C@@H]2COc3cc(F)ccc3S2)[nH]c1=O
InChIKey: OTKFYQJEXKHMQT-JTQLQIEISA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant full length human DAO preincubated with compound for 20 mins measured after 4 hrs by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 280.28, ALogP 1.43, HBA 4, HBD 2, PSA 74.95, QED 0.77
Compound (SMILES): O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MXSCITZYHDRLLP-XNIJJKJLSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Agonist activity at human P2X1R expressing CHO cells assessed as reduction in intracellular Ca2+ influx pretreated with Fluo-4 for 1 hr followed by compound addition and further incubated for 30 mins in presence of ATP by multimode plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 583.28, ALogP 0.53, HBA 14, HBD 7, PSA 265.14, QED 0.16
Compound (SMILES): CC(=O)C1=C(C)N(CCCCO)C(=S)NC1c1ccccc1O
InChIKey: HFPBPUYZTOEXKO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 334.44, ALogP 2.26, HBA 4, HBD 3, PSA 72.8, QED 0.55
Compound (SMILES): Cc1cc(-c2ccn3nc(N)c(C(=O)Nc4cnn(C)c4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: GAKYZOUCTWDUOZ-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) in rhMPC1 stimulated human THP-1 cells assessed as reduction in Akt phosphorylation level at Ser473 residue preincubated for 60 mins followed by rhMCP-1 stimulation and measured after 2 mins by AlphaLisa assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 470.54, ALogP 3.03, HBA 8, HBD 2, PSA 123.44, QED 0.46
Compound (SMILES): CC(C)(C)[C@@H]1NC(=O)[C@H](CCCNC(N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCCNC(=O)CCN2CCN(CCC(=O)NCCCC[C@@H](C(=O)NCc3ccc(C(=N)N)cc3)NC1=O)CC2
InChIKey: OELWYKHUGZGEGR-NXIBUDQUSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of furin (unknown origin)
Measurement: Ki = 0.491 nM (pChEMBL 9.3100004196167)
Descriptors: MW 1027.33
Compound (SMILES): CCCc1ccc(-c2cn(-c3ccc(CN4CC(C(=O)O)C4)cc3)nn2)cc1
InChIKey: OXYDFIRCOQWIJF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 376.46, ALogP 3.4, HBA 5, HBD 1, PSA 71.25, QED 0.68
Compound (SMILES): CC(O)c1cn(-c2ccc(Cl)c(C(F)(F)F)c2Cl)nn1
InChIKey: CUDPDIOOTNQGSZ-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 326.11, ALogP 3.65, HBA 4, HBD 1, PSA 50.94, QED 0.92
Compound (SMILES): N#Cc1cccc(COc2cc(Oc3ncnc4c(-c5ccc6c(c5)OCCO6)cccc34)c(Cl)cc2CNC(CO)CO)c1
InChIKey: CGWMBHGYCIUZKD-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD-1/Tag1-PD-L1 (unknown origin) protein-protein interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 31.07 nM (pChEMBL 7.510000228881836)
Descriptors: MW 625.08, ALogP 5.41, HBA 10, HBD 3, PSA 138.98, QED 0.17
Compound (SMILES): N#Cc1cn(C2CCCC2)c2cc(NC(=O)c3cc(=O)[nH]cn3)ccc12
InChIKey: JXYHZEQBEJIBKS-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate incubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.38, ALogP 2.96, HBA 5, HBD 2, PSA 103.57, QED 0.76
Compound (SMILES): O=C(O)c1ccc(OCc2ccc3ccccc3n2)cc1
InChIKey: NNJZADJXPQFKOE-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity against human GPBAR1 expressed in HEK293T cells assessed as transactivation of cAMP-responsive element incubated for 18 hrs by Dual-Luciferase reporter assay based luminometer analysis
Measurement: EC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 279.3, ALogP 3.51, HBA 3, HBD 1, PSA 59.42, QED 0.79
Compound (SMILES): CC(n1c(=O)n(-c2cc(OC(F)(F)F)ccc2F)c2cc(F)c(C(=O)NC3(C)CCS(=O)(=O)CC3)cc21)C(C)(C)O
InChIKey: QJXAWPFILFEOKM-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of human DGAT2 expressed in sf9 insect cell membrane assessed as reduction in 13C18-triolein product formation using 13C oleoyl-CoA as substrate by LC-MS/MS analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 605.58, ALogP 4, HBA 8, HBD 2, PSA 119.63, QED 0.41
Compound (SMILES): CCN(CCCCCCOc1ccc(-c2ccccc2O)nn1)Cc1ccc(F)cc1
InChIKey: KVNGJGCPBURZSD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 423.53, ALogP 5.45, HBA 5, HBD 1, PSA 58.48, QED 0.39
Compound (SMILES): CC(=O)N1CCC(NC(=O)NC23CC4CC(O)(CC(C2)c2ccccc24)C3)CC1
InChIKey: XNAGCXNQPBEVOZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using Nonfluorescent Cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate as substrate incubated for 5 mins
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 397.52, ALogP 2.63, HBA 3, HBD 3, PSA 81.67, QED 0.72
Compound (SMILES): C[C@@H]1COCCN1c1cc2n(n1)C[C@H](C(F)(F)F)NC2=O
InChIKey: RLHZFEATLNKZSI-VXNVDRBHSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of human wild type N-terminal GST tagged VPS34 (1 to 887 end) expressed in baculovirus infected Sf21 insect cells using PI and Phosphatidylserine as substrate preincubated with compound for 20 mins followed by substrate addition measured after 90 mins in presence of ATP by ADP-Glo kinase based luminescence assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 304.27, ALogP 0.78, HBA 5, HBD 1, PSA 59.39, QED 0.83
Compound (SMILES): CCC(SC1=Nc2ccccc2C2=NC(CC(C)C)C(=O)N12)C(=O)N1CCC2C=CC=CC21
InChIKey: SKVFURMNSVKXFK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 (unknown origin)
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 462.62, ALogP 4.55, HBA 5, HBD 0, PSA 65.34, QED 0.65
Compound (SMILES): CCN1CCN(Cc2ccc(-c3ccnc(Nc4cnn(C)c4)n3)cc2C)C(=O)C1
InChIKey: NOXPABZRJKHXQP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 405.51, ALogP 2.59, HBA 7, HBD 1, PSA 79.18, QED 0.68
Compound (SMILES): O=c1[nH]cc(CCc2ccc(OC(F)F)nc2)[nH]c1=O
InChIKey: WJOVQHGTXKAXTJ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant full length human DAO preincubated with compound for 20 mins measured after 4 hrs by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 283.23, ALogP 0.84, HBA 4, HBD 2, PSA 87.84, QED 0.8
Compound (SMILES): Cn1c(Cn2ccc(C(F)(F)F)c(Oc3c(F)cc(-c4ccc(C#N)cc4)cc3F)c2=O)n[nH]c1=O
InChIKey: ZTMPKHKCMJNVHW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 Reverse transcriptase
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 503.39, ALogP 3.95, HBA 7, HBD 1, PSA 105.7, QED 0.42
Compound (SMILES): C=Cc1nccc(C#Cc2ccc3ncn(-c4ccnc(N)n4)c3c2)n1
InChIKey: KEXDAMRRPRYVPR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of His6-tagged human NIK (330 to 680 residues) S549D mutant expressed in baculovirus-infected Sf9 cells incubated for 30 mins in presence of ATP by ADP-GloTM assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 339.36, ALogP 2.23, HBA 7, HBD 1, PSA 95.4, QED 0.56
Compound (SMILES): CCOc1cc(C#N)cc2c1OCC(C)(C)C2O
InChIKey: HYAPQHNKJKOMKG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as a substrate and measured for 125 sec by DTNB based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 247.29, ALogP 2.41, HBA 4, HBD 1, PSA 62.48, QED 0.87
Compound (SMILES): Cc1nc(Nc2cccc(N3CCCCC3=O)n2)sc1-c1cc2c(c(S(=O)(=O)NC3COC3)c1)C(=O)N([C@@H](C)C(F)(F)F)C2
InChIKey: ZTXDHUWPUMVZCM-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Enzymatic Activity Assay : The activity of recombinant human PI3Kγ ((aa144-1102)-6His) and PI3Kα, β, δ (6-His(p110-p85α)) was determined by measuring the ADP level after phosphorylation of DiC8-PIP2 using a commercially available ADP-Glo kit from Promega. The assay was carried out in white low volume 384 well plates in a final volume of 14 μl at R.T. The assay conditions contained the following: 50 mM Tris buffer pH 7.4, 2.1 mM DTT, 3 mM MgCl2, 0.05% CHAPS, 20 μM ATP, 80 μM DiC8-PIP2 and 1.2 nM PI3Kα, β, γ or 0.6 nM PI3Kδ. Potential inhibitors were made up in DMSO and then diluted in the assay to give a final concentration of not exceeding 1% (v/v) DMSO. A 10-point half-log dilution series of the inhibitors (highest concentration typically 0.1 μM for δ or γ and 33 μM for a or 1) was tested and the pIC50 determined using a 4-parameter logistic equation in a non-linear curve fitting routine. Routinely, inhibitors were pre-incubated with 3 μl of enzyme for 15 min prior to the addition of 2 μl substrate mixture for a further 60 min enzyme reaction. The phosphorylation was stopped with the addition of 3 μl ADP-Glo reagent (stop solution) followed by a 40 min incubation. Prior to detection 6 μl of ADP-Glo Kinase Detection Reagent was added and the plates were read in a micro plate reader using a Luminescence filter. All additions were followed by a short centrifugation step.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 650.7, ALogP 4.36, HBA 9, HBD 2, PSA 133.83, QED 0.37
Compound (SMILES): COc1ccc(C[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(N)=O)C(C)C)cc1
InChIKey: NFRMOGATAQDVKQ-NWLLECBPSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EPHA2 (unknown origin) by ITC
Measurement: Kd = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 1471.68
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](CNC(=O)c1cc(S(=O)(=O)F)ccc1OC)C(=O)N1CCCC[C@H]1C(=O)N[C@@H]1CCc2ccccc21
InChIKey: UUJKVNYGEWQGHG-PVUOONDNSA-N
Target: Baculoviral IAP repeat-containing protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CA5
Assay: Antagonist activity at N-terminal His-tagged wild type ML-IAP BIR domain (63 to 179 residues) (unknown origin) expressed in Escherichia coli BL21 using AVPIAQKSEK-biotinylated peptide as substrate incubated for 2 hrs by DELFIA assay
Measurement: IC50 = 556 nM (pChEMBL 6.25)
Descriptors: MW 631.73, ALogP 1.36, HBA 8, HBD 4, PSA 163.01, QED 0.27
Compound (SMILES): Nc1nc(C(=O)NCc2ccccc2)cn2c1nc1ccccc12
InChIKey: XYNLOSWJZOQHDR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2AAR expressed in HEK293 cells membrane assessed as inhibition constant preincubated for 5 mins followed by [3H]ZM241385 addition and measured after 1.5 hrs by TopCount scintillation counting method
Measurement: Ki = 4.42 nM (pChEMBL 8.359999656677246)
Descriptors: MW 317.35, ALogP 2.39, HBA 5, HBD 2, PSA 85.31, QED 0.61
Compound (SMILES): O=P([O-])(OC1=Cc2ccccc2Sc2ccc(F)cc21)OC1=Cc2ccccc2Sc2ccc(F)cc21.[Na+]
InChIKey: JKQSROGCJJJKSU-UHFFFAOYSA-M
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as reduction in 6-OAU induced intracellular calcium response preincubated for 10 mins followed by agonist addition and measured after 1 min by calcium mobilization assay
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 550.54, ALogP 8.72, HBA 5, HBD 1, PSA 55.76, QED 0.26
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(OCC(=O)N3N=C(c4ccc(F)cc4)CC3c3ccc(C(F)(F)F)cc3)cc2)S1
InChIKey: KRNQTAXFNJUQTP-ZMOGYAJESA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human N-terminal His6-SUMO-tagged C-terminal SII-tagged HDAC4 expressed in Escherichia coli (BL21) DE3 pLysS cells using BocLys(trifluoroacetyl)-AMC as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 569.54, ALogP 5.93, HBA 6, HBD 1, PSA 88.07, QED 0.29
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(C2=NN(C(=O)c3ccc(Br)cc3)C(c3nccs3)C2)cc1
InChIKey: USLOZSPSQDARAB-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of biotin-linker-Beclin 1 BH3 peptide binding to human C-terminal 6His-tagged Bcl-2 (1 to 218 residues) expressed in Escherichia coli BL21 Star (DE3) pLysS measured after 3 hrs by AlphaLISA assay
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 527.44, ALogP 6.24, HBA 6, HBD 1, PSA 83.89, QED 0.44
Compound (SMILES): CNC(=O)c1cncc(-c2cnn3cc(-c4cnn(C(C)C)c4)c(O[C@H]4CCOC4)nc23)c1
InChIKey: XKKGIGFZDVPVNO-SFHVURJKSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: FGFR Enzymatic Assay: The inhibitor potency of the exemplified compounds was determined in an enzyme discontinuous assay that measures peptide phosphorylation using FRET measurements to detect product formation. Inhibitors were serially diluted in DMSO and a volume of 0.2 μL was transferred to the wells of a 384-well plate. A 5 μL/well volume of enzyme isoforms of FGFR (-1, -2, -3 wild-type and mutant isoforms, -4) including phosphorylated and un-phosphorylated proteins diluted in assay buffer (50 mM HEPES, 10 mM MgCl2, 1 mM EGTA, 0.01% Tween-20, 5 mM DTT, pH 7.5) was added to the plate and pre-incubated with inhibitor for 5 to 15 minutes at ambient temperature. Appropriate controls (enzyme blank and enzyme with no inhibitor) were included on the plate. The reaction was initiated by the addition of a 5 μL/well volume containing both biotinylated EQEDEPEGDYFEWLE peptide substrate (SEQ ID NO: 1) and ATP in assay buffer. The 10 μL/well reaction concentration of the peptide substrate was 500 nM whereas the ATP concentration was maintained near or below the ATP Km. The ATP Km values were pre-determined in a separate series of experiments. The reaction plate was incubated at 25° C. for 1 hr and the reactions were ended with the addition of 5 μL/well of quench solution (50 mM Tris, 150 mM NaCl, 0.5 mg/mL BSA, pH 7.8; 45 mM EDTA, 600 nM staurosporin, with Perkin Elmer Lance Reagents at 3.75 nM Eu-antibody PY20 and 180 nM APC-Streptavidin). The plate was allowed to equilibrate for 10 minutes at ambient temperature before scanning on a PheraStar plate reader (BMG Labtech) instrument.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 447.5, ALogP 2.76, HBA 9, HBD 1, PSA 108.46, QED 0.48
Compound (SMILES): CC(C)(C)c1cc(NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(N5CCCCC5)n4c3)c3ccccc32)n(-c2ccc(Cl)c(O)c2)n1
InChIKey: KQKFRFAEMWAJOF-LMSSTIIKSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant full length GST-tagged p38alpha expressed in Escherichia coli preincubated for 2 hrs followed by ATP addition and measured after 1 hr by Alpha screen assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 655.2, ALogP 7.34, HBA 9, HBD 3, PSA 121.84, QED 0.18
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H]1CSCc2cccc(n2)CSC[C@@H](NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CSCc3cccc(n3)CSC[C@H](NC(=O)CN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N3CCC[C@H]3C(=O)N2)C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(=O)O
InChIKey: OUXDEDJWALIREE-XSMODHBWSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of C-terminal poly-His-tagged human recombinant KLK5 (30 to 293 residues) transfected in CHO cells assessed as inhibition constant using Boc-VPR-AMC as fluorogenic substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 2105.44
Compound (SMILES): C=CC(=O)N[C@H]1CCOC[C@H]1Nc1cc2c(cn1)cc(-c1c(Cl)c(OC)cc(OC)c1Cl)c(=O)n2C1CC1
InChIKey: RWWGQHOXOBYITL-ZWKOTPCHSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of wild type FGFR1 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 1422 nM (pChEMBL 5.849999904632568)
Descriptors: MW 559.45, ALogP 4.59, HBA 8, HBD 2, PSA 103.71, QED 0.39
Compound (SMILES): CCN(Cc1cc2c(=O)n(CCC#N)cc(F)n2n1)c1ccc(F)cc1
InChIKey: AXXBRTSDDJMGJR-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulator activity at GluN1a/GluN2A (unknown origin) expressed in CHO cells in presence of glutamate by Ca2+ influx assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 357.36, ALogP 2.71, HBA 6, HBD 0, PSA 66.33, QED 0.68
Compound (SMILES): COc1cc(OC)c(Cl)c(Nc2ncccc2-c2ncnc(Nc3ccccc3)n2)c1Cl
InChIKey: DOUKVHHXGYUDNB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of wild-type FGFR3 (unknown origin) by radiometric kinase activity assay
Measurement: IC50 = 4.58 nM (pChEMBL 8.34000015258789)
Descriptors: MW 469.33, ALogP 5.74, HBA 8, HBD 2, PSA 94.08, QED 0.35
Compound (SMILES): CCOC1CN(C2CCN(c3cc(OC)c(Nc4ncc(Br)c(Nc5ccc6ncnn6c5P(C)(C)=O)n4)cc3CC)CC2)C1
InChIKey: LCYQDTKMLMBXIY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR del18/T790M/C797S triple mutant (unknown origin) using TK as substrate incubated for 120 mins in the presence of ATP by HTRF assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 698.61, ALogP 5.28, HBA 12, HBD 2, PSA 122.04, QED 0.2
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(CCCCCC(=O)Nc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2OC)ncc1Cl
InChIKey: YZOFBJYOJZUEKE-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of N-terminal DYKDDDD-tagged truncated FAK (376 to 1052 residues) (unknown origin) expressed in Sf21 insect cells using TK as substrate in presence of ATP measured after 50 mins by HTRF assay
Measurement: IC50 = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 837.34, ALogP 4.71, HBA 13, HBD 5, PSA 207.3, QED 0.08
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc(C3C[C@H]4C[C@@H]3C[C@@H]4CC#N)c12
InChIKey: KGKZRAAHCZTDQA-PSIUFMSWSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST-tagged human JAK1 (850 to 1154 residues) expressed in baculovirus expression system using TK-substrate-biotin as substrate incubated for 40 mins and measured by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 282.35, ALogP 2.6, HBA 3, HBD 2, PSA 85.33, QED 0.89
Compound (SMILES): CCNC(=O)Cn1c(=O)nc(Nc2cc3cn(C)nc3cc2Cl)n(Cc2cc(F)c(F)c(F)c2)c1=O
InChIKey: IXVNJCXWGHHEMG-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 main protease usingDABCYLKTSAVLQSGFRKME(EDANS)-NH2 fluorogenic peptide substrate by FRET assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 521.89, ALogP 2.29, HBA 9, HBD 2, PSA 115.84, QED 0.36
Compound (SMILES): CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)C(=O)CN(CC(=O)OCOC(C)=O)C(=O)CN(CC(=O)OCOC(C)=O)C(=O)CCCCCCCn1cnc2c(Br)c(Br)c(Br)c(Br)c21
InChIKey: YYMNASNCVJBROK-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CK2alpha in human MIA PaCa-2 cells incubated for 5 hrs by western blot analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 1209.44
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2ccc(Cl)cc2)n1
InChIKey: MXFGWUICDCDPNQ-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of Ca2+/ CAM stimulated human AC1 activity expressed in AC3 and AC6-knockout HEK293 cells assessed as A23187 stimulated cAMP accumulation incubated for 30 mins followed by A2318 stimulation in presence of IBMX for 1 hr by HTRF assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 357.8, ALogP 2.73, HBA 5, HBD 2, PSA 92.67, QED 0.75
Compound (SMILES): O=C(c1cc(O)cc(F)c1)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: UHVIBVZISWKHAF-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Binding affinity to wild type TTR (unknown origin) assessed as dissociation constant by ITC assay
Measurement: Kd = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 293.21, ALogP 2.08, HBA 6, HBD 3, PSA 120.9, QED 0.34
Compound (SMILES): O=C(CNC(=O)C(F)(F)F)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: PXTOFSVLOCMIMX-WVUFRTKPSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 1130.32
Compound (SMILES): CC(=O)OCC1=CC[C@@H]2C(C(=O)Nc3cncc4ccccc34)=CO[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H]12
InChIKey: HQBASCKMKXBGOM-XCORTZNKSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XOD assessed as inhibition of uric acid formation using xanthine as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured for 30 mins by microplate reader analysis
Measurement: IC50 = 18530 nM (pChEMBL 4.730000019073486)
Descriptors: MW 710.69, ALogP 2.64, HBA 15, HBD 1, PSA 201.18, QED 0.2
Compound (SMILES): COc1ccc(F)c(CNC(=O)c2cn(Cc3ccc(Cn4ccccc4=O)cc3)nc2CN(C)C)c1F
InChIKey: CQQBUDXWZPVMPO-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-AFC as flurogenic substrate preincubated for 5 mins followed by substrate addition by fluorometer analysis
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 521.57, ALogP 3.42, HBA 7, HBD 1, PSA 81.39, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(N/N=C/c3ccccn3)nc(Nc3ccccc3)n2)cc1
InChIKey: YARRJWUINHALEQ-ZVHZXABRSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA 1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 622 nM (pChEMBL 6.210000038146973)
Descriptors: MW 461.51, ALogP 2.85, HBA 10, HBD 4, PSA 160.17, QED 0.23
Compound (SMILES): COc1cccc2c1C(=O)C(C)(C)CO2
InChIKey: NFJWJAOVMUCCTF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as a substrate and measured for 125 sec by DTNB based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 206.24, ALogP 2.3, HBA 3, HBD 0, PSA 35.53, QED 0.71
Compound (SMILES): CC(CO)CNC(=O)c1c[nH]c2ncc(-c3ccc(C4CCOCC4)c(CN(C)C)c3)cc12
InChIKey: KZJAFMBDPAKRHJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1(unknown origin) assessed as inhibition of SLP76 phosphorylation by cell based assay
Measurement: IC50 = 11.75 nM (pChEMBL 7.929999828338623)
Descriptors: MW 450.58, ALogP 3.54, HBA 5, HBD 3, PSA 90.48, QED 0.49
Compound (SMILES): O=C(c1ncccc1-c1nc(-c2ccc(C(F)(F)F)cc2)no1)N1CCN(Cc2ccc(OCC(F)(F)F)cc2)CC1
InChIKey: LGKJEPSHPBXIFA-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of human recombinant STAT3 (127 to 722 residues) transcriptional activity expressed in HEK293T cells in presence of IL-6 by Dual-luciferase reporter gene assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 591.51, ALogP 5.72, HBA 7, HBD 0, PSA 84.59, QED 0.25
Compound (SMILES): CON(C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
InChIKey: GEIFNYQECUEXDQ-VJANTYMQSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Binding affinity to Bacillus anthracis lethal factor assessed as inhibition constant
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 629.76, ALogP -1.67, HBA 8, HBD 11, PSA 289.97, QED 0.03
Compound (SMILES): Fc1cccc(-c2ccc(NC[C@@H]3CC34CCN(CC3CCOCC3)CC4)nn2)c1
InChIKey: ZZRWXWJXUJZNCY-FQEVSTJZSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of human muscarinic acetylcholine M4 receptor expressed in CHO cells co-expressing Gqi5 in the presence of acetylcholine at EC80 concentration by calcium mobilization assay
Measurement: IC50 = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 410.54, ALogP 4.22, HBA 5, HBD 1, PSA 50.28, QED 0.77
Compound (SMILES): N#CC1CCOCC1n1cc(C(N)=O)c(Nc2cc(F)c3c(c2)COB3O)n1
InChIKey: GHPMQCBOHOBTTH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 385.16
Compound (SMILES): COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1ccc2c(c1)C(N(C)C(=O)Nc1ccccc1)CCC2
InChIKey: JFMYCCJMEOAUMO-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at OX1R (unknown origin)
Measurement: EC50 = 3252 nM (pChEMBL 5.489999771118164)
Descriptors: MW 612.75, ALogP 6.41, HBA 5, HBD 2, PSA 108.05, QED 0.24
Compound (SMILES): CN(C)CCN1CCN(Cc2cccc(C(=O)Nc3sc4c(c3C(=O)N/N=C/c3ccc(Cl)c(C(F)(F)F)c3)CCN(C3CC3)C4)c2)CC1
InChIKey: GMLDXOLIQWAPHL-KPRPFPDJSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b expressed in KJMGER8 cells assessed as reduction in H2[33P]O4 uptake incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 716.27, ALogP 5.64, HBA 8, HBD 2, PSA 83.52, QED 0.2
Compound (SMILES): CC(=O)N[C@@H](CCN1C2CCC1CC(n1c(C)nc3c1CCN(C(=O)C(C)C)C3)C2)c1cccc(F)c1
InChIKey: QETUKYDWZIRTEI-ILVMPNSOSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as intracellular calcium change incubated for 15 mins by Fluo-4 AM calcium flux assay
Measurement: IC50 = 18.91 nM (pChEMBL 7.71999979019165)
Descriptors: MW 509.67, ALogP 4.31, HBA 5, HBD 1, PSA 70.47, QED 0.6
Compound (SMILES): COC(=O)/C=C/c1cccc(N(CC23CCC(c4ccc(C5CC5)cc4)(CC2)CC3)C(=O)C2CCCCC2)c1
InChIKey: KREDIGMOKHWQAG-LICLKQGHSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused human FXR in HEK293 cells incubated for 15 min by luciferase reporter assay
Measurement: EC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 525.73, ALogP 7.96, HBA 3, HBD 0, PSA 46.61, QED 0.26
Compound (SMILES): Cc1ccccc1N(C)C(=O)c1cnc(-c2ccc(OS(N)(=O)=O)cc2)s1
InChIKey: HTUJGLRPBLOBEX-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS in human T47D cells using [3H]E1S as substrate measured after 24 hrs by HPLC analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 403.49, ALogP 2.98, HBA 6, HBD 1, PSA 102.59, QED 0.71
Compound (SMILES): O=c1cc(CCc2ccccc2)[nH]c2nc(Nc3c4c(cc5c3CCC5)CCC4)nn12
InChIKey: TVJWPOKJMSCWKL-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in LPS-pretreated PBMC (unknown origin) assessed as reduction in IL-1beta release pretreated for 30 mins followed by ATP stimulated and measured after 1 hr by ELISA
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 411.51, ALogP 3.92, HBA 5, HBD 2, PSA 75.08, QED 0.52
Compound (SMILES): CCN(c1cc(O[C@H]2C[C@H](N3CCCCC3)C2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCC(F)(F)CC1
InChIKey: QORWWAYMVGOJGG-DIVCQZSQSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant (unknown origin)
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 584.75, ALogP 6.03, HBA 5, HBD 2, PSA 77.67, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(NCC/C(=N/CCO)c2ccccc2)cc1
InChIKey: SRRMPHRICLNCLF-JZJYNLBNSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 403.8 nM (pChEMBL 6.389999866485596)
Descriptors: MW 347.44, ALogP 1.62, HBA 5, HBD 3, PSA 104.78, QED 0.63
Compound (SMILES): C[C@H](C(=O)N[C@@H](Cn1cc(C(C)(C)C)nn1)c1ccc(OCC2CCC2)cc1)c1ccccc1
InChIKey: LMXKBJUHVWVPIC-CPJSRVTESA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells coexpressing PPLS-HA assessed as reduction in forskolin-stimulated cAMP production and measured after 90 mins by Lance TR-FRET cAMP assay
Measurement: EC50 = 603 nM (pChEMBL 6.21999979019165)
Descriptors: MW 460.62, ALogP 5.42, HBA 5, HBD 1, PSA 69.04, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCCCNC(=O)CCCCNC(=O)CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: FJTHPSNEJUPLEQ-FFWNTYGYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Agonist activity at human NPBWR1 expressed in CHO-RD-HGA16 cells measured by calcium mobilization assay
Measurement: EC50 = 578 nM (pChEMBL 6.239999771118164)
Descriptors: MW 1373.71
Compound (SMILES): CCOC(=O)/C=C/c1cc(N(Cc2ccc(-c3ccc(N(C)C)cc3)c(C#N)c2)C(=O)C2CCCCC2)ccc1F
InChIKey: FZZLCBCUYIWFJG-CPNJWEJPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR transfected in CHO-K1 cells coexpressed with beta-galactosidase incubated for 3 to 16 hrs by PathHunter chemiluminescence based assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 553.68, ALogP 7.12, HBA 5, HBD 0, PSA 73.64, QED 0.21
Compound (SMILES): Cl.Cl.Nc1nc(C(=O)NCc2ccccn2)cn2c1nc1ccccc12
InChIKey: WRWJZCORCAMKGM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2AAR expressed in HEK293 cells membrane assessed as inhibition constant preincubated for 5 mins followed by [3H]ZM241385 addition and measured after 1.5 hrs by TopCount scintillation counting method
Measurement: Ki = 0.081 nM (pChEMBL 10.09000015258789)
Descriptors: MW 318.34, ALogP 1.79, HBA 6, HBD 2, PSA 98.2, QED 0.6
Compound (SMILES): CC(=O)n1ncc2c1C(C)(C)C1=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC(=O)Nc5ccc(C)cc5)[C@@]4(C)CC[C@@H]3[C@@]1(C)C2
InChIKey: XJFSTZRCUIVBRJ-USFHAGJXSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Cricetulus griseus
UniProt: P00347
Assay: Induction of degradation of hamster HMGCR (TM1-8)-GFP (1 to 346 residues) transfected in CHO-7 cells incubated for 16 hrs in sterol-depleted medium by fluorescence based microplate reader assay
Measurement: EC50 = 5410 nM (pChEMBL 5.269999980926514)
Descriptors: MW 555.81, ALogP 8.14, HBA 4, HBD 1, PSA 63.99, QED 0.38
Compound (SMILES): Cc1ccc2nc3c(c(N4CCN(C)CC4)c2c1)CCCC3
InChIKey: COXUDBLORLPKBL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of C-terminal 6His-tagged human recombinant AChE (32 to 614 residues) expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 295.43, ALogP 3.17, HBA 3, HBD 0, PSA 19.37, QED 0.81
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1ccc1c(=O)c3ccccc3[nH]c21
InChIKey: BARVYLKNIVAHDY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 20 mins by fluorescence spectrophotometric assay
Measurement: IC50 = 85600 nM (pChEMBL 4.070000171661377)
Descriptors: MW 325.32, ALogP 3.46, HBA 3, HBD 1, PSA 67, QED 0.44
Compound (SMILES): CNC(=O)c1cn(C[C@H](NC(=O)[C@@H](C)c2ccccc2)c2ccc(OCC3CCC3)cc2)nn1
InChIKey: HGIJHYOQHFUWJH-MBSDFSHPSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells coexpressing PPLS-HA assessed as reduction in forskolin-stimulated cAMP production and measured after 90 mins by Lance TR-FRET cAMP assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 461.57, ALogP 3.48, HBA 6, HBD 2, PSA 98.14, QED 0.48