lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NNC(=O)c1cc2cc(Cl)ccc2oc1=O)c1cc(Cl)ccc1O
InChIKey: HZBQVEFZUKLVDD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 subtype C recombinant integrase strand transfer activity preincubated for 45 mins with double-stranded biotinylated donor DNA followed by addition of double stranded FITC-labelled target DNA and measured after 60 mins relative to control
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 393.18, ALogP 2.88, HBA 5, HBD 3, PSA 108.64, QED 0.46
Compound (SMILES): NCCCc1nnc(Cc2ccc(Cl)c(Cl)c2)n1CCc1c[nH]c2ccccc12
InChIKey: XAWJCLYFTRMKHD-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-Tyr-SRIF from recombinant human SST4 receptor expressed in CHOK1 cell membranes after 90 mins by gamma counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 428.37, ALogP 4.79, HBA 4, HBD 2, PSA 72.52, QED 0.42
Compound (SMILES): CS(=O)(=O)c1cc(-c2ccccc2)cc(S(=O)(=O)c2cnc(CN)s2)c1
InChIKey: HQPYHGXLGJSYMM-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: LOXL2 Enzyme Activity Assay (c): LOXL2 batch is obtained from R&D systems/Bio-techne. Incubate for 20 hours at room temp on a plate shaker.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 408.53, ALogP 2.51, HBA 7, HBD 1, PSA 107.19, QED 0.69
Compound (SMILES): Nc1ccc(-c2nnn(Cc3c(F)cc(C(=O)NO)cc3F)n2)cc1
InChIKey: LHBOAIADGXZNHD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 insect cells pretreated with compound followed by Fluor de Lys deacetylase substrate addition by fluorescence method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 346.3, ALogP 1.37, HBA 7, HBD 3, PSA 118.95, QED 0.37
Compound (SMILES): COc1ccc(-c2c(C(N)=O)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: VVURWYYQXWXSQX-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 436.47, ALogP 4.13, HBA 5, HBD 2, PSA 102.48, QED 0.43
Compound (SMILES): CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(-c2ccccc2P(C)(C)=O)o1
InChIKey: KGXIZFUNKTYQCO-ZHZULCJRSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin) using biotinylated histone H3 (1 to 21 residues) as substrate measured after 90 mins in presence of Acetyl CoA by AlphaLISA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.42, ALogP 4.7, HBA 5, HBD 1, PSA 100.18, QED 0.45
Compound (SMILES): COc1ccc(Oc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2NC(=O)c2cccc(OC)c2)cc1
InChIKey: OQWJEPMOTPNIHU-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R using poly[Glu:Tyr] (4:1) as substrate after 120 mins in presence of 10 uM [gamma-33P]-ATP by filtration method
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 527.58, ALogP 5.12, HBA 9, HBD 2, PSA 107.07, QED 0.31
Compound (SMILES): CS(=O)(=O)N/N=C(\c1ccccc1)c1ccc(O)cc1
InChIKey: DJEHFYOYEBMVDS-CCEZHUSRSA-N
Target: Bacterial urease (PROTEIN COMPLEX), Bacteria
UniProt: Q03284
Assay: Inhibition of bacterial urease using urea as substrate preincubated for 15 mins followed by substrate addition by ELISA
Measurement: IC50 = 43390 nM (pChEMBL 4.360000133514404)
Descriptors: MW 290.34, ALogP 1.69, HBA 4, HBD 2, PSA 78.76, QED 0.66
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4ccccc4NS(C)(=O)=O)cc3s1)CCNC2
InChIKey: HAZKRXBOJBMQCW-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 585.78, ALogP 4.27, HBA 9, HBD 4, PSA 121.45, QED 0.19
Compound (SMILES): O=C(NC1=NN(c2ccc(Cl)c(Cl)c2)CC1)c1cncnc1
InChIKey: KBDSSJUSDVQOHY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Activation of full length human 6His-tagged c-Abl expressed in baculovirus expression system using abltide as substrate after 2 hrs by IMAP assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 336.18, ALogP 2.74, HBA 5, HBD 1, PSA 70.48, QED 0.92
Compound (SMILES): O=C(N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)c5ccoc5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1)c1ccoc1
InChIKey: IBCBHMYHCRFTBJ-KKWITKANSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in human HuH7 replicon cells assessed as reduction in subgenomic viral RNA replication treated for 2 days followed by compound washout and subsequent compound dosing measured after 1 day by SEAP reporter gene assay
Measurement: EC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 913.09, ALogP 10.46, HBA 10, HBD 2, PSA 150.88, QED 0.12
Compound (SMILES): COc1ccc(CS(=O)(=O)[C@@H]2C[C@@H](C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)N(C(=O)[C@H](C)NC(=O)C(F)(F)c3cccc(Cl)c3)C2)cc1
InChIKey: VHRRSNLYHNQFEN-JDGBCZCZSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 4.36 nM (pChEMBL 8.359999656677246)
Descriptors: MW 710.12, ALogP 3.8, HBA 7, HBD 2, PSA 138.95, QED 0.32
Compound (SMILES): CCC(C)COc1ccc(NC(=O)c2ccncc2)cc1-n1cnnn1
InChIKey: XZROHBHHMGXQFO-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 10 mins followed by substrate addition measured at first 2 mins by spectrophotometric analysis
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 352.4, ALogP 2.73, HBA 7, HBD 1, PSA 94.82, QED 0.7
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: LZBITNZWZYYYJP-MXGZSICKSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Agonist activity at urotensin 2 receptor in Sprague-Dawley rat thoracic aortic ring assessed as induction of contraction relative to KCl-induced contraction
Measurement: EC50 = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 1075.28
Compound (SMILES): CCOc1cc2c(cn1)nc(C(O)(c1ccccc1)c1ccccc1)n2CC
InChIKey: YEURDSIYJYUYMZ-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 373.46, ALogP 4.13, HBA 5, HBD 1, PSA 60.17, QED 0.55
Compound (SMILES): CCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)NC(C(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: SJNLOHVOCUUDJE-QIELNMHASA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using AAPV-pNA as substrate preincubated for 15 mins followed by substrate addition and measured every 15 secs for 5 mins
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 601.68, ALogP 6.12, HBA 7, HBD 2, PSA 123.27, QED 0.28
Compound (SMILES): CCOC(=O)c1[nH]c2cc(Cl)ccc2c1/C=N/NC(=O)COc1ccc([N+](=O)[O-])cc1
InChIKey: ZVSIMUZDVJWQRZ-LSHDLFTRSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human recombinant N-terminal His6-tagged 15-LOX1 expressed in Escherichia coli BL21(DE3) using linoleic acid as substrate preincubated for 8 mins followed by substrate addition by UV absorption analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.83, ALogP 3.44, HBA 7, HBD 2, PSA 135.92, QED 0.24
Compound (SMILES): CN(C1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)C(C)(C)NC4=O)c2)cc1
InChIKey: DLNYPZZYEWFRNE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 462.58, ALogP 3.76, HBA 5, HBD 2, PSA 105.39, QED 0.6
Compound (SMILES): CCCCc1nc(Cl)c(CNC(=O)C(CS)CCC(C)C)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: BXEKJAAOIPQIDR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of Europium-labeled angiotensin-2 from human AT1 receptor expressed in CHOK1 cell membranes after 120 mins by DELFIA
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 556.17, ALogP 6.89, HBA 5, HBD 3, PSA 84.22, QED 0.19
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: AJMQDRJZRXECBR-RNLUVVLZSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 1571.76
Compound (SMILES): O=C(CCCCC(=O)NCCN1C(=O)c2cccc3c(Sc4ccc(Br)cc4)ccc(c23)C1=O)NCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIKey: UOIGFVBHULUDBF-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of biotinylated Bim peptide (81 to 106 residues) binding to His-tagged human Mcl-1 expressed in Escherichia coli BL21 (DE3) cells preincubated for 1 hr followed by biotinylated Bim peptide addition measured after 2 hrs by ELISA
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 881.81, ALogP 5.44, HBA 10, HBD 4, PSA 191.16, QED 0.08
Compound (SMILES): COc1ccc(C)c2c1C(=O)O[C@@H](C)C2
InChIKey: PUHAIJJCXSKQQD-QMMMGPOBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB using kynuramine as substrate incubated for 10 mins by UPLC-ESI-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 206.24, ALogP 2.11, HBA 3, HBD 0, PSA 35.53, QED 0.66
Compound (SMILES): CC1=C(C(=O)OC(C)C(F)(F)F)C(c2ccoc2)n2c(nc3ccccc32)N1
InChIKey: USGGIXUYELPVSJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human recombinant A2B receptor expressed in human HEK293 cell membranes incubated for 30 mins by radioligand binding competition assay
Measurement: Ki = 52.27 nM (pChEMBL 7.28000020980835)
Descriptors: MW 391.35, ALogP 4.41, HBA 6, HBD 1, PSA 69.29, QED 0.67
Compound (SMILES): Cc1cccc(Nc2nc3ncn(-c4c(C)cccc4Cl)c(=O)c3s2)c1
InChIKey: FGOCUNMLIHWQCE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as increase in acetylcholine-induced channel current at -90 mV holding potential preincubated for 2 mins followed by co-application with acetylcholine for 10 secs by two-electrode voltage clamp method
Measurement: EC50 = 8390 nM (pChEMBL 5.079999923706055)
Descriptors: MW 382.88, ALogP 4.86, HBA 6, HBD 1, PSA 59.81, QED 0.55
Compound (SMILES): Cc1nc(NC(=O)c2ccccc2)sc1C(=O)/C=C/c1cc2c(cc1Br)OCO2
InChIKey: FHVIYLBVCNMPPN-BQYQJAHWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21 assessed as conversion of arachidonic acid to 5-HPETE using arachidonic acid as substrate in presence of ATP by UV-vis spectrophotometry analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 471.33, ALogP 5.09, HBA 6, HBD 1, PSA 77.52, QED 0.41
Compound (SMILES): O=C(O)c1ccc(-c2cn(-c3ccc(Cl)c(C(F)(F)F)c3)nn2)cc1NC(=O)c1sc2ccccc2c1Cl
InChIKey: COXVCVXLXMSKHC-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 577.37, ALogP 7.43, HBA 6, HBD 2, PSA 97.11, QED 0.23
Compound (SMILES): Cc1cc(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc3cnn(C)c3C(=O)O)cc2)[nH]n1
InChIKey: HMUQXWFEWZDIIW-IAGOWNOFSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of [3H]MK0591 binding to human FLAP expressed in human COS7 cell membranes measured after 60 to 80 mins by microbeta scintillation counting method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 435.48, ALogP 3.44, HBA 6, HBD 3, PSA 129.97, QED 0.51
Compound (SMILES): Cn1c(Nc2ccccc2)nc2ccc(-c3cnc4c(NCC5CC5)cc(Cl)nn34)cc21
InChIKey: APBYJKKXNBODGN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Displacement for LanthaScreen tracer from dephosphorylated IRE1alpha (G547 to L977 residues) (unknown origin) ATP binding site KEN domain after 60 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.94, ALogP 5.5, HBA 7, HBD 2, PSA 72.07, QED 0.36
Compound (SMILES): COc1ccc(-c2c(C)[nH]c3c(C4=CCCOC4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: IUKLOMDGEOAZHS-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 413.48, ALogP 4.48, HBA 5, HBD 1, PSA 68.62, QED 0.54
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(S(C)(=O)=O)ccc3Nc3c(C)cccc3C)cn(C)c(=O)c2[nH]1
InChIKey: SYQXWMGRKFNROA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6 tagged BRD4 BD2 (352 to 457) residues expressed in Escherichia coli BL21(DE3) cells after 1 hr by TR-FRET assay
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 492.6, ALogP 4.05, HBA 6, HBD 3, PSA 113.06, QED 0.38
Compound (SMILES): COc1cc(C)c(S(=O)(=O)n2cc(C)nc2-c2ccccc2)cc1C
InChIKey: IOSRESPDILIUNP-UHFFFAOYSA-N
Target: N-glycosylase/DNA lyase (SINGLE PROTEIN), Homo sapiens
UniProt: O15527
Assay: Inhibition of human OGG1 incubated for 30 mins using 8-oxo-Gua-containing substrate by TAMRA fluorescence-based assay
Measurement: IC50 = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 356.45, ALogP 3.72, HBA 5, HBD 0, PSA 61.19, QED 0.71
Compound (SMILES): Fc1ccc(/C=N/C2CCN(Cc3ccccc3)CC2)c(F)c1
InChIKey: ANHVBBGBJUVDKT-LPYMAVHISA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum butyrylcholinesterase using BTCI as substrate pre-incubated for 10 mins followed by substrate addition and measured for 6 mins by Ellman's method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 314.38, ALogP 4.05, HBA 2, HBD 0, PSA 15.6, QED 0.78
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ncn2c1CCc1cc(C(F)(F)F)ccc1-2
InChIKey: MMXVCJZOSNTZOU-ZJNRKIDTSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant in human HT1080 cells assessed as reduction in 2-HG production incubated with compound for 48 hrs by D2HG assay kit based fluorescence assay
Measurement: IC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 490.46, ALogP 4.64, HBA 7, HBD 1, PSA 85.17, QED 0.53
Compound (SMILES): CCNS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCC/C4=N\O)c2)cc1
InChIKey: PZWGUASGFULFOR-HPNDGRJYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 436.54, ALogP 3.81, HBA 6, HBD 3, PSA 117.67, QED 0.42
Compound (SMILES): CCNC(=O)Nc1cc(-n2cncn2)c(C(=O)Nc2cccnc2)cn1
InChIKey: WMNWUDVVQXRJTE-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase(A2B2 tetramer) preincubated for 5 mins followed by ATP addition and measured once per minute for 20 to 30 minutes by ATPase assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 352.36, ALogP 1.45, HBA 7, HBD 3, PSA 126.72, QED 0.64
Compound (SMILES): COc1cc(NC(=O)[C@@H](Cc2ccccc2)NC2=C/C(=N/O)c3ccccc3C2=O)cc(OC)c1
InChIKey: BTNMSAUAXSTYIU-QGCFADIRSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 using L-tryptophan as substrate incubated under dark conditions measured after 60 mins by fluorescence microplate reader assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 471.51, ALogP 3.8, HBA 7, HBD 3, PSA 109.25, QED 0.34
Compound (SMILES): CC(C)c1cc(-c2cccc(NC(=O)c3cc(N4CCN(C)CC4)cc(C(F)(F)F)c3)c2)[nH]n1
InChIKey: LBPACMVSPCBJSN-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of CRAF (unknown origin)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 471.53, ALogP 5.22, HBA 4, HBD 2, PSA 64.26, QED 0.54
Compound (SMILES): NC(=S)c1cccc(-c2cn(CC(C(F)F)C(F)F)c3cc(C(O)CCF)ccc23)c1
InChIKey: JAOCHHKLOHVTOA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 456.48, ALogP 5.48, HBA 3, HBD 2, PSA 51.18, QED 0.33
Compound (SMILES): CCc1cc(CCNC(=O)c2sc3nc(C)ccc3c2N)ccc1N1CCNCC1
InChIKey: JCDJTKAVVRDFIY-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 423.59, ALogP 3.13, HBA 6, HBD 3, PSA 83.28, QED 0.57
Compound (SMILES): COc1ccc(-c2c(CNC(=O)[C@@H](N)C(C)C)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: SXNIFMBRMBGAGM-MHZLTWQESA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 521.62, ALogP 4.63, HBA 6, HBD 3, PSA 114.51, QED 0.28
Compound (SMILES): Cc1ccc(CN2C(=O)/C(=N\c3ccc(NC(=O)Nc4ccc(S(N)(=O)=O)cc4)cc3)c3cc(Cl)ccc32)cc1
InChIKey: XDQZWUFEYKEEQK-MXNGAVTRSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 221.5 nM (pChEMBL 6.659999847412109)
Descriptors: MW 574.06, ALogP 5.61, HBA 5, HBD 3, PSA 133.96, QED 0.28
Compound (SMILES): O=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)cc(-n2cc(-c3ccc(F)c(F)c3)nn2)c1
InChIKey: GGEWYSIJGICGIF-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of 6-Amino-9-(2-carboxy-4-((6-(4-(4-(4-(4-(3-carboxy-6-(4-(trifluoromethyl)phenyl)-naphthalen-1-yl)phenyl)piperidin-1-yl)-butyl)-1H-1,2,3-triazol-1-yl)hexyl)carbamoyl)-phenyl)-3-iminio-5-sulfo-3H-xanthene-4-sulfonate from human P2Y14R expressed in CHO cells measured after 15 mins by flow cytometric analysis
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 460.48, ALogP 5.04, HBA 5, HBD 2, PSA 80.04, QED 0.44
Compound (SMILES): O=C(CCCCn1cc(Nc2ncc(Cl)c(Nc3ccc(F)cc3)n2)cn1)NO
InChIKey: BOTYCIDCULWABO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 using Ulight-CAGAGAIETDKEYYTVKD as substrate measured after 60 mins by LANCE assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 419.85, ALogP 3.63, HBA 8, HBD 4, PSA 116.99, QED 0.24
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
InChIKey: LZEMTIAYLKCDHP-NFGXINMFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene after 6 hrs by beta-galactosidase cAMP assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 756.6, ALogP -0.02, HBA 7, HBD 6, PSA 222.47, QED 0.12
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(CN2CCOCC2)cc1C
InChIKey: PVWALIIZFWUSOA-NGYIUDBNSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 879.92, ALogP 3.22, HBA 13, HBD 6, PSA 280.65, QED 0.03
Compound (SMILES): CN1CCC[C@@H]2CN(C(=O)c3cccc(Br)c3)C[C@@H]21
InChIKey: JQHFWTQMADAODG-OCCSQVGLSA-N
Target: N-lysine methyltransferase KMT5A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQR1
Assay: Inhibition of SETD8 (unknown origin) using biotin-labeled histone H4 (1 to 24 residues) as substrate in presence of [3H-Me]SAM by scintillation proximity assay
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 323.23, ALogP 2.62, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): O=C1C[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCCC(=O)[C@@H]2CO2)N1
InChIKey: TUJYSRGFWBQJNM-QUBFWBSFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 expressed in NIH/3T3 cells using [3H]acetyl histone as substrate measured after 15 mins by liquid scintillation counting method
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 602.73, ALogP 2.24, HBA 6, HBD 3, PSA 137.21, QED 0.27
Compound (SMILES): CC1=CC=CN2C(=O)C3C=C(S(=O)(=O)c4ccccc4)C(=N)N(Cc4ccc(F)cc4)C3N=C12
InChIKey: FKFYYULLESTMLF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5-HT6R (unknown origin) assessed as inhibitory constant
Measurement: Ki = 594 nM (pChEMBL 6.230000019073486)
Descriptors: MW 476.53, ALogP 3.63, HBA 5, HBD 1, PSA 93.9, QED 0.73
Compound (SMILES): C#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2OC)C(=O)CCCCC)cc1
InChIKey: WALSEPKPGBCNSI-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells assessed as inhibition of LPS and ATP-induced IL-1beta production pre-stimulated with LPS for 4.5 hrs before compound addition with ATP for 30 mins by ELISA
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 491.05, ALogP 4.41, HBA 4, HBD 1, PSA 75.71, QED 0.33
Compound (SMILES): NCc1ccc2ncccc2c1
InChIKey: RZIPENSSTUBRAA-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells incubated for 2 hrs followed by 1,5-Diaminopentane addition by Amplex Red fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 158.2, ALogP 1.69, HBA 2, HBD 1, PSA 38.91, QED 0.69
Compound (SMILES): Cl.NCc1cc(OCc2cccc(C(=O)NCc3cc4ccccc4s3)c2)ncn1
InChIKey: QFPDIOLIVAERTQ-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 404.5, ALogP 3.66, HBA 6, HBD 2, PSA 90.13, QED 0.49
Compound (SMILES): N#Cc1cccc(CN(c2ccc([N+](=O)[O-])c(Br)c2)n2cnnc2)c1
InChIKey: VYLXATYHRBWVGM-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase using 7-methoxy-trifluoromethylcoumarin as substrate incubated for 30 mins by fluorescence microplate reader analysis
Measurement: IC50 = 57.58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 399.21, ALogP 3.29, HBA 7, HBD 0, PSA 100.88, QED 0.48
Compound (SMILES): COc1ncc(-c2cc(OCCCCN(C)c3ncc(C(=O)NO)cn3)c3ncnc(C)c3c2)cc1F
InChIKey: AJHSJKHMZZNATQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant C-terminal His/FLAG-tagged HDAC1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 507.53, ALogP 3.35, HBA 10, HBD 2, PSA 135.48, QED 0.19
Compound (SMILES): O=S(=O)(Cc1cccc(Cl)c1)NCc1cnc2scc(-c3ccc(Br)cc3)n12
InChIKey: ROQJNGDXNMZERQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant full-length N-terminal His-tagged human IDO1 (1 to 403 residues) expressed in Escherichia coli BL21(DE3) cells
Measurement: IC50 = 743.9 nM (pChEMBL 6.130000114440918)
Descriptors: MW 496.84, ALogP 5.1, HBA 5, HBD 1, PSA 63.47, QED 0.4
Compound (SMILES): COc1ccc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2ccc(Cl)c(Cl)c2)cc1OC
InChIKey: BMRWUKOSTIFBRE-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux pre-incubated for 30 mins before Hoechst 33342 addition and measured for 120 mins by microplate reader analysis
Measurement: IC50 = 698 nM (pChEMBL 6.159999847412109)
Descriptors: MW 481.38, ALogP 6.28, HBA 3, HBD 1, PSA 54.56, QED 0.37
Compound (SMILES): c1ccc(CN(Cc2ccccn2)Cc2ccccc2-c2cccc(CN3CCCNCCNCCCNCC3)c2)nc1
InChIKey: PTRXOULFRUBYQN-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Competitive inhibition of TAMRAAc-TZ14011 binding to CXCR4 (unknown origin) expressed in CHO cells in presence of ZnCl2 by NanoBRET assay relative to control
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 577.82, ALogP 4.71, HBA 7, HBD 3, PSA 68.35, QED 0.27
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: MHYOKURJKXQBBL-BIYTZFEWSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 2675.12
Compound (SMILES): COc1cc(/C=N/NC(=O)C(=O)NCCCN2CCOCC2)cc(OC)c1OC
InChIKey: UFDTWSGGXZAPOS-FYJGNVAPSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of avian influenza A virus neuraminidase using fluorescent substrate preincubated for 10 mins followed by substrate addition and incubated for 30 mins by fluorescence assay
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 408.46, ALogP 0, HBA 8, HBD 2, PSA 110.72, QED 0.26
Compound (SMILES): CCCN1CCO[C@@H]2c3cc(OCCCCOc4ccc5c(c4)NC(=O)CC5)ccc3OC[C@H]21
InChIKey: CCLFPDYNKMPZJO-SHQCIBLASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-(R)-(+)-7-OH-DPAT from recombinant human D2L receptor expressed in HEK293 cell membranes measured after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 10100 nM (pChEMBL 5)
Descriptors: MW 466.58, ALogP 4.35, HBA 6, HBD 1, PSA 69.26, QED 0.55
Compound (SMILES): CCCCNn1nnc2ccccc21
InChIKey: XSOCNEKYPHFADF-UHFFFAOYSA-N
Target: Cytochrome P450 4Z1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W10
Assay: Inhibition of CYP4Z1 (unknown origin) in human HepG2 cell membranes transduced with lentiviral vector using luciferin-benzyl ether as substrate incubated for 5 mins followed by NADPH addition and measured after 20 mins by P450-glo luciferase based luminescence assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 190.25, ALogP 1.77, HBA 4, HBD 1, PSA 42.74, QED 0.75
Compound (SMILES): CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O)[C@@H](C)O
InChIKey: AKMZNFCXAKQFRL-OYWVLEMYSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) expressed in HEK293T cells coexpressing HTRA4 and Actin-LC3B-dNGLuc after 24 hrs by luciferase release assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 494.5, ALogP -1.85, HBA 7, HBD 7, PSA 211.23, QED 0.15
Compound (SMILES): CN(C)c1ccc(C2(O)CCN(CCCC(=O)c3ccc(F)cc3)CC2)cc1
InChIKey: QSJWHLQITDTDHF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell membranes by TR-FRET assay
Measurement: Kd = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 384.5, ALogP 3.84, HBA 4, HBD 1, PSA 43.78, QED 0.74
Compound (SMILES): CN1CCC(CNc2cc(Cl)nn3c(-c4ccc5[nH]ncc5c4)cnc23)CC1
InChIKey: RRIZBMJJMFKISE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of dephosphorylated IRE1alpha (G547 to L977 residues) (unknown origin) -dependent cleavage of FAM-labeled stem-loop RNA containing the XBP1 cleavage site preincubated for 30 mins followed by RNA XBP1 substrate addition and measured after 15 mins by FRET assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 395.9, ALogP 3.68, HBA 6, HBD 2, PSA 74.14, QED 0.55
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)O
InChIKey: XLTWZLNSSZXVQX-ZUXLJINHSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1441.66
Compound (SMILES): Cc1c(NC(=O)c2cc(CN[C@H]3CC[C@H](O)CC3)cn3cnnc23)cccc1-c1ccccc1
InChIKey: GDBLUSGIMVGCSA-HZCBDIJESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction after 15 mins by HTRF assay
Measurement: IC50 = 968.1 nM (pChEMBL 6.010000228881836)
Descriptors: MW 455.56, ALogP 4.35, HBA 6, HBD 3, PSA 91.55, QED 0.4
Compound (SMILES): O=C(/C=C/c1ccc(C(=O)NCCCOc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)cc1)NO
InChIKey: HHDQWMHNXRESPD-FMIVXFBMSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLa nuclear extract using Boc-Lys(acetyl)-AMC as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 488.48, ALogP 0.86, HBA 9, HBD 3, PSA 174.77, QED 0.12
Compound (SMILES): Cc1c(NC(=O)c2noc3c2CCSc2ccccc2-3)c(=O)n(-c2ccccc2)n1C
InChIKey: LVSWTEUUUJCQPN-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase SMURF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCE7
Assay: Inhibition of SMURF1 (unknown origin) in presence of E1/E2/Ub mix measured after 45 mins by europium-labeled streptavidin based TR-FRET assay
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 432.51, ALogP 4.04, HBA 7, HBD 1, PSA 82.06, QED 0.53
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4cccnc4C)cc3s1)CCNC2
InChIKey: HGKCKERIRHHGTL-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.69, ALogP 4.61, HBA 8, HBD 3, PSA 88.17, QED 0.29
Compound (SMILES): Cc1c(C(=O)N2CCC(c3c[nH]c4ccccc34)CC2)cnn1-c1nn2c(F)ccc2c(=O)[nH]1
InChIKey: OFSFKKVNWINCMB-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 459.49, ALogP 3.16, HBA 6, HBD 2, PSA 104.08, QED 0.43
Compound (SMILES): Cc1c(C(=O)N2CCc3ccccc3C2)cnn1-c1nc2ccsc2c(=O)[nH]1
InChIKey: SWWGSIATQGELOJ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 391.46, ALogP 2.68, HBA 6, HBD 1, PSA 83.88, QED 0.57
Compound (SMILES): CO[C@@H](C)c1c(Nc2ccc([C@H](N(C)C(=O)C3CCS(=O)(=O)CC3)C(F)(F)F)cc2)cnc2cc(Cl)nn12
InChIKey: NVGROBHDOYRPAN-FPTDNZKUSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Affinity Phenotypic Cellular interaction (Jurkat IL-2 (IL2-RGA PMA + anti-CD28)) EUB0000239b MALT1
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 574.03, ALogP 4.72, HBA 8, HBD 1, PSA 105.9, QED 0.44
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)Cn1cccnc1=O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: BWFPUAKZKPLNLL-BJKOFHAPSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 557.63, ALogP 1.59, HBA 9, HBD 2, PSA 164.74, QED 0.24
Compound (SMILES): O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1NCCC[C@H]1C(=O)Nc1ccc(F)cn1
InChIKey: KFPZJAZORKBUHA-WBVHZDCISA-N
Target: Peptide deformylase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P68826
Assay: Inhibition of Staphylococcus aureus PDF by absorbance detection assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 421.47, ALogP 1.7, HBA 6, HBD 3, PSA 114.87, QED 0.33
Compound (SMILES): N#Cc1ccc(Nc2nc(Oc3ccc(-c4ccc(C#N)cc4F)cc3)c3sccc3n2)cc1
InChIKey: WFNGFPISCALAAF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV-1 reverse transcriptase p66/p51 incubated for 40 mins by picogreen dye based spectrofluorometric assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 463.5, ALogP 6.78, HBA 7, HBD 1, PSA 94.62, QED 0.31
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: QVPADJHAJFSFLS-CJRHXHJGSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.023 nM (pChEMBL 10.640000343322754)
Descriptors: MW 3819.28
Compound (SMILES): Cc1ccnc2c1nc(-c1cccnc1N)n2-c1ccc(CN)cc1.Cl
InChIKey: RRDXJXCBOCCWFP-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of full length unphosphorylated AKT1 (1 to 480 residues) (unknown origin) expressed in baculovirus infected Sf9 insect cells using biotin-GRPRTSSFAEG as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 330.4, ALogP 2.83, HBA 6, HBD 2, PSA 95.64, QED 0.6
Compound (SMILES): CC(C)(C)Cc1nsc2cc(Nc3n[nH]c4ncccc34)ccc12
InChIKey: KQTOCADHGQZATM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium mobilization preincubated for 142 secs followed by EC20 glutamate addition and subsequent EC80 glutamate addition after 147 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 759 nM (pChEMBL 6.119999885559082)
Descriptors: MW 337.45, ALogP 4.9, HBA 5, HBD 2, PSA 66.49, QED 0.56
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N(C)[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1cccc2ccccc12)C(N)=O
InChIKey: QPEUEORJEDJUHX-SKRZGDQJSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-8 from human CCK1R expressed in human 1321N1 cell membranes after 2 hrs by SPA assay
Measurement: IC50 = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 1887.18
Compound (SMILES): CC1(C2CC2)NC(=O)N(CC(=O)Nc2ccc(C(F)(F)F)c(S(=O)(=O)N3CCCCC3)c2)C1=O
InChIKey: YEFMHVVTDOGSGL-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGAKRHRKV-biotin) from His6/FLAG-tagged TEV fused ATAD2 bromodomain (981 to 1121 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells after 30 mins by TR-FRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 502.52, ALogP 2.54, HBA 5, HBD 2, PSA 115.89, QED 0.58
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2nnn[nH]2)c1
InChIKey: DOOVIBPJZUVYJV-OAHLLOKOSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 403.44, ALogP 0.71, HBA 7, HBD 4, PSA 153.2, QED 0.13
Compound (SMILES): CCOC(=O)c1ccc(CNC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)cc1
InChIKey: HIEHBANIVRAGMU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1R in HEK293 cell membranes after 60 mins liquid scintillation analysis
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 542.85, ALogP 6.91, HBA 5, HBD 1, PSA 73.22, QED 0.26
Compound (SMILES): Cc1ccc(Cl)cc1COc1ccccc1C(=O)Nc1cccnc1
InChIKey: UDEMIVGGEXNRKI-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of SMS2 (unknown origin) over-expressed in H5 insect cell lysate using C6-NBD-Ceramide and DMPC as substrates preincubated for 30 mins followed by substrate addition and measured after 2 hrs by TLC or HPLC method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 352.82, ALogP 4.87, HBA 3, HBD 1, PSA 51.22, QED 0.71
Compound (SMILES): COC1CN(C(=O)OCCN2CCN(CCNc3nonc3/C(=N/O)Nc3ccc(F)c(Br)c3)S2(=O)=O)C1
InChIKey: VFPUEVSVIIDGJF-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli BL21 cells using L-tryptophan as substrate incubated for 30 mins by methylene blue dye based microplate reader analysis
Measurement: IC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 621.45, ALogP 0.96, HBA 11, HBD 3, PSA 174.96, QED 0.15
Compound (SMILES): CC[C@H](Nc1c(-c2nc3cc(C)c(N4CCOCC4)cc3[nH]2)c(=O)[nH]c2cn(C)nc12)c1ncccn1
InChIKey: AXUOMYZODFGYOS-INIZCTEOSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human FGFR3 wild-type using FL-peptide substrate measured after 50 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 0.9714 nM (pChEMBL 9.010000228881836)
Descriptors: MW 499.58, ALogP 3.3, HBA 9, HBD 3, PSA 129.64, QED 0.32
Compound (SMILES): Cc1c(C(=O)N2C[C@H]3CCC[C@@H](C2)C3CC(F)(F)F)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: WYFFDCABSFQCJG-YIONKMFJSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 448.45, ALogP 2.96, HBA 6, HBD 1, PSA 88.29, QED 0.67
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H](N)CO)[C@@H](C)CC)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
InChIKey: CWEOUAFPMSHCJS-KMTZNVDJSA-N
Target: BTB/POZ domain-containing protein KCTD12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CX2
Assay: Binding affinity to recombinant human 6X His-tagged KCTD12 T1 domain (27 to 131 residues) expressed in Escherichia coli BL21 DE3 cells preincubated for 1 hr followed by probing with HRP-conjugated 6X-His tag antibody for 0.5 hrs by SPOT peptide microarray analysis
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1905.26
Compound (SMILES): Cc1c(C(=O)N2CCN(C3CC(F)(F)C3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: QIPVPLPKRDKIBQ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 417.42, ALogP 1.07, HBA 7, HBD 1, PSA 91.53, QED 0.69
Compound (SMILES): CCCCCCCCN(C)c1cc(=O)[nH]c(=O)[nH]1
InChIKey: LENHIXFSYQFBKO-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Displacement of [3H]PSB-1584 from recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 measured after 6 hrs by scintillation counting method
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 253.35, ALogP 1.86, HBA 3, HBD 2, PSA 68.96, QED 0.69
Compound (SMILES): Cc1c(C(=O)N2CC3CC(C2)N3CC(F)(F)F)cnn1-c1nc2[nH]ncc2c(=O)[nH]1
InChIKey: XGCSZEWUVMNHGC-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 422.37, ALogP 0.6, HBA 7, HBD 2, PSA 115.8, QED 0.64
Compound (SMILES): Cc1nc(-n2ncc(C(=O)NCc3ccco3)c2C)[nH]c(=O)c1C
InChIKey: LWJYASDEWDFBRN-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by TR-FRET assay
Measurement: Kd = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 327.34, ALogP 1.4, HBA 6, HBD 2, PSA 105.81, QED 0.75
Compound (SMILES): Cc1cc(-c2cccc(Cl)c2Cl)c2nc(N)[nH]c2c1
InChIKey: RPTCZMDHFOOKHF-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for 15 mins followed by substrate addition and measured after 3 hrs by PPiLight Inorganic Pyrophosphate assay kit method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 292.17, ALogP 4.43, HBA 2, HBD 2, PSA 54.7, QED 0.7
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(P(=O)(O)O)c(OCC)c2)n1)[C@@H](CC)N(O)C=O
InChIKey: GDZOBEGQOKRBQQ-DENIHFKCSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 564.58, ALogP 2.58, HBA 7, HBD 5, PSA 178.39, QED 0.05