lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)C(C)C)[C@@H](C)O
InChIKey: SZBAVFQBTFKYDP-GMLZCVKRSA-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 = 18840 nM (pChEMBL 4.71999979019165)
Descriptors: MW 2482.1
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3c(C#N)cccc3s1)CCNC2
InChIKey: DHWSMYPFEQVSKI-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 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 441.58, ALogP 3.11, HBA 8, HBD 3, PSA 99.07, QED 0.46
Compound (SMILES): COc1ccc2cc(C(=O)N[C@H]3C[C@](C)(O)C3)cnc2c1
InChIKey: UAIMLYBCLKSYTP-YGUOUDRMSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by RapidFire high-throughput mass spectrometry assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 286.33, ALogP 1.89, HBA 4, HBD 2, PSA 71.45, QED 0.9
Compound (SMILES): Cc1cc(OC2CCN(C(=O)C3CCC3)CC2)cc(=O)o1
InChIKey: SSASTEVXJILLGE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 bromodomain 1 (unknown origin) expressed in Escherichia coli Bl21(DE3) by PrOF NMR assay
Measurement: Kd = 960000 nM (pChEMBL 3.0199999809265137)
Descriptors: MW 291.35, ALogP 2.12, HBA 4, HBD 0, PSA 59.75, QED 0.86
Compound (SMILES): CCc1ccc(CCNc2cc(=O)[nH]c(=O)[nH]2)cc1
InChIKey: LWZHMLGYJSGKNG-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 = 0.582 nM (pChEMBL 9.229999542236328)
Descriptors: MW 259.31, ALogP 1.28, HBA 3, HBD 3, PSA 77.75, QED 0.76
Compound (SMILES): CCc1cc(OC)c(Cl)cc1-c1cn2ccc(N3CCNCC3)cc2n1
InChIKey: LZTNUZFEHREJMR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 34.4 nM (pChEMBL 7.460000038146973)
Descriptors: MW 370.88, ALogP 3.64, HBA 5, HBD 1, PSA 41.8, QED 0.76
Compound (SMILES): Cc1cccc(-c2nnc3ccc(N4CCN(Cc5ccc(F)cc5)CC4)nn23)c1
InChIKey: YVTLATBMJOEFFI-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 71.87 nM (pChEMBL 7.139999866485596)
Descriptors: MW 402.48, ALogP 3.56, HBA 6, HBD 0, PSA 49.56, QED 0.52
Compound (SMILES): CC1(O)CCCCN(S(=O)(=O)c2cc(C(=O)Nc3ccc(F)c(Cl)c3)ccc2F)C1
InChIKey: VHHZKICUFYGJRH-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Binding affinity to capsid protein in Hepatitis B virus infected in human HepG2.2.15 cells assessed as inhibition of HBV DNA replication incubated for 3 days followed by replacement of fresh medium containing compound and measured after 3 days by chemiluminescent assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 458.91, ALogP 3.8, HBA 4, HBD 2, PSA 86.71, QED 0.73
Compound (SMILES): COc1ccc(CCNC(=O)c2cc(/C=C/C(=O)O)cc(CC=C(C)C)c2)cc1
InChIKey: XJXJDTCRWFDELL-DHZHZOJOSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 (D3) using S-tetralol as substrate in presence of NADP+ by UV-spectrophotometric method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 393.48, ALogP 4.27, HBA 3, HBD 2, PSA 75.63, QED 0.49
Compound (SMILES): C[C@@H]1C[C@H](C)CN(c2ncc(Cl)c(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)n2)C1
InChIKey: SZOQWJDRAIBTQM-IYBDPMFKSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of recombinant His-tagged human BCL6 expressed in Escherichia coli BL21 AI cell incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 473.02, ALogP 4.17, HBA 8, HBD 2, PSA 88.21, QED 0.56
Compound (SMILES): CCn1c(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)nc2ccc(C(N)=O)cc21
InChIKey: BJFVZFLRBUSAGI-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 407.42, ALogP 3.72, HBA 4, HBD 2, PSA 81.14, QED 0.53
Compound (SMILES): COc1ccc(C(=O)N2CCc3cc(OS(N)(=O)=O)c(OC)cc3C2=O)cc1OC
InChIKey: BAXHBRCNLMJMDZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of carbonic anhydrase 2 (unknown origin) by stopped-flow CO2 hydration assay
Measurement: Ki = 4440 nM (pChEMBL 5.349999904632568)
Descriptors: MW 436.44, ALogP 1.13, HBA 8, HBD 1, PSA 134.46, QED 0.67
Compound (SMILES): Cc1ncnc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3n(n2)CCCN3c2cccc(F)c2)c1F
InChIKey: SLAWDKYXFFJMLG-CWPLJXCYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) assessed as decrease in amyloid beta-42 secretion by cell based AlphaLisa assay
Measurement: EC50 = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 452.51, ALogP 3.52, HBA 8, HBD 1, PSA 75, QED 0.65
Compound (SMILES): CC(C)(C#N)c1ccc(-c2cnc(N)c(-c3ccc4c(=O)[nH]ccc4c3)n2)cc1
InChIKey: FKCODJHCMIRORT-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 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 381.44, ALogP 4.04, HBA 5, HBD 2, PSA 108.45, QED 0.56
Compound (SMILES): Fc1ccc(C(F)(F)F)cc1N1CCN(CCCn2nnnc2C(c2ccccc2)c2ccccc2)CC1
InChIKey: VRDGPEMYNDNFPI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]-5-dopamine reuptake in human DAT expressed in HEK293 cells by liquid scintillation counting method
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 524.57, ALogP 5.22, HBA 6, HBD 0, PSA 50.08, QED 0.3
Compound (SMILES): O=C(O)c1cccc(N2CCN(C(=O)COc3cccc(F)c3)CC2)c1
InChIKey: NACBXHDVTJOUJI-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of C-terminal FLAG tagged human recombinant ATX expressed in insect sf9 cells using FS-3 as substrate measured every 2 mins for 60 mins by FRET assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 358.37, ALogP 2.25, HBA 4, HBD 1, PSA 70.08, QED 0.89
Compound (SMILES): NS(=O)(=O)Oc1ccc(/C=C/C(=O)C[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: SJKFPBCCWRKHFY-VXBWSZCBSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9
Measurement: IC50 = 100.9 nM (pChEMBL 7)
Descriptors: MW 403.41, ALogP -1.92, HBA 9, HBD 5, PSA 176.61, QED 0.32
Compound (SMILES): COc1ccc2cc(C(=O)NCc3ccn(C)n3)cnc2c1
InChIKey: HDJOAVSYPWMNHJ-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by RapidFire high-throughput mass spectrometry assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 296.33, ALogP 1.91, HBA 5, HBD 1, PSA 69.04, QED 0.8
Compound (SMILES): O=C(O)CCC(=O)N[C@@H](CC(=O)O)Cc1ccc(-c2cccc(C(F)(F)F)c2)cc1
InChIKey: PJSCSSCMBBICIQ-QGZVFWFLSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of recombinant human NEP expressed in insect cells preincubated for 1 hr using Cys(PT14)-Arg-Arg-Leu-Trp-OH as substrate and measured after 1 hr by fluorescence based assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 423.39, ALogP 3.74, HBA 3, HBD 3, PSA 103.7, QED 0.57
Compound (SMILES): CCOC(=O)CS(=O)(=O)c1ccc(CNC(=O)c2cc3c(Cl)cc(C)cc3n2C)cc1
InChIKey: SQZNDZWUPUZPRU-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 5943 nM (pChEMBL 5.230000019073486)
Descriptors: MW 462.96, ALogP 3.41, HBA 6, HBD 1, PSA 94.47, QED 0.54
Compound (SMILES): NC(=S)N/N=C/c1cc(COCCO)cs1
InChIKey: OKDVPTAZGBEWRD-NYYWCZLTSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-dopa as substrate measured for 150 secs by spectrophotometric analysis
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 259.36, ALogP 0.42, HBA 5, HBD 3, PSA 79.87, QED 0.3
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(S(=O)(=O)C5CC5)C(CO)C4)cc3n2)cc1Cl
InChIKey: OYVMRWLFOGODJH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 6.55 nM (pChEMBL 8.180000305175781)
Descriptors: MW 507.01, ALogP 2.65, HBA 8, HBD 1, PSA 96.61, QED 0.53
Compound (SMILES): CC(C)Oc1ccc(C(=O)Nc2nnc(-c3ccc4c(c3)CCCC4)o2)cc1
InChIKey: UAODRILRKZHNCW-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of human AC1 expressed in HEK293 cells assessed as decrease in A23187-stimulated cAMP accumulation preincubated for 30 mins followed by A23187 stimulation and measured after 1 hr by fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 377.44, ALogP 4.65, HBA 5, HBD 1, PSA 77.25, QED 0.7
Compound (SMILES): Cc1c(C(=O)N2CC(N3CC[C@@H](F)C3)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: YMLHGAXNMAQZRZ-GFCCVEGCSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 385.4, ALogP 0.38, HBA 7, HBD 1, PSA 91.53, QED 0.7
Compound (SMILES): CSCC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(N)=O)C(C)C)C(C)C
InChIKey: CJAXILOXZKEACD-JZTUSRNHSA-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 2692.18
Compound (SMILES): Nc1n[nH]c(N2CCC(N3C[C@H](O)C[C@@H]3Cc3ccc(Cl)cc3)CC2)n1
InChIKey: QOFUCKFXNXPKSV-JKSUJKDBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of Tracer Red from human ERG by fluorescence polarization assay
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 376.89, ALogP 1.69, HBA 6, HBD 3, PSA 94.3, QED 0.75
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(C3CCCCC3)nc2cc1NCCN(C)C
InChIKey: SQELADKJRAEXMJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of N-terminal GST tagged human recombinant EHMT1 (794 to 1294 residues) expressed in baculovirus infected Sf9 insect cells assessed as reduction in conversion of SAH to AMP using histone H3 as substrate and SAH as cosubstrate incubated for 30 mins by AMP Glo detection assay
Measurement: IC50 = 3990 nM (pChEMBL 5.400000095367432)
Descriptors: MW 468.69, ALogP 4.94, HBA 7, HBD 2, PSA 65.55, QED 0.54
Compound (SMILES): COc1ccccc1[C@H]1CC[C@H](C)N(Cc2ccc(N3CCN(C(C)=O)CC3)cc2F)S1(=O)=O
InChIKey: LNOVHGLHJDEANG-AVRWGWEMSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORc-LBD assessed as inhibition of SRC1 co-activator peptide recruitment by FRET assay
Measurement: EC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 489.61, ALogP 3.56, HBA 5, HBD 0, PSA 70.16, QED 0.64
Compound (SMILES): COc1cc(C(=O)Nc2cc(OC(F)(F)F)ccc2-n2cncn2)ccc1OCC1CCCC1
InChIKey: IEIVDJOQPSGERM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells harboring Ga15 assessed as reduction in L-AP4-induced calcium flux preincubated for 142 secs followed by agonist addition and measured after 120 secs by Fluo-4-AM-dye based fluorescence assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 476.46, ALogP 5, HBA 7, HBD 1, PSA 87.5, QED 0.49
Compound (SMILES): CC(C)(COCC(=O)O)Nc1nc(-c2ccncc2)nc2cnccc12
InChIKey: JSYSYGKAGFLLCK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 353.38, ALogP 2.38, HBA 7, HBD 2, PSA 110.12, QED 0.67
Compound (SMILES): Fc1ccc(CN2CCC(n3cc(Cc4ccc(Br)cc4)nn3)CC2)cc1
InChIKey: JWSOZDLNDCOUIX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]methyl-spiperone from recombinant human D4.4 receptor measured after 60 mins by scintillation counting analysis
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 429.34, ALogP 4.61, HBA 4, HBD 0, PSA 33.95, QED 0.59
Compound (SMILES): COc1cc(OC2CCCC2)c(-c2cn3ccc(N4CCOCC4)cc3n2)cc1Cl
InChIKey: FCACOTSFKLNXEA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 58.4 nM (pChEMBL 7.230000019073486)
Descriptors: MW 427.93, ALogP 4.82, HBA 6, HBD 0, PSA 48.23, QED 0.58
Compound (SMILES): Cn1c(C#N)ccc(NCc2cc3cc(Cl)ccc3[nH]c2=O)c1=O
InChIKey: PDMDNRKCRBOWOM-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Cell Based Assays: The cellular potency of Compound 1 in suppressing intracellular 2-HG levels was determined in cell lines expressing five different mutated IDH-1 proteins found in human cancers (R132H, R132C, R132G, R132L, R132S). The human fibrosarcoma cell line HT-1080 harbors a naturally occurring heterozygous IDH-1 R132C mutation. The human colorectal carcinoma cell line HCT 116 is wild type for IDH-1, but heterozygous mutations coding for IDH-1 R132H or R132C were introduced by knock-in into the endogenous IDH-1 gene locus. Finally, the human astrocytoma cell line U-87 MG is also wild type for IDH-1, but expression of five different mutated IDH-1 proteins was achieved by stable transfection.The parental HCT 116 line (colon) line does not produce high levels of 2-HG, but the variants used herein (X-MAN HCT-116 lines obtained from Horizon Discovery Ltd.) are engineered to knock-in a heterozygous mutation of either IDH-1 R132H or IDH-1 R132C. This recapitulates the cellular context in mIDH-1 cancer cells where there are both wild type and mutant IDH-1 subunits that together form a heterodimer that is responsible for the production of elevated levels of 2-HG. These modified lines can be used as models of IDH-1 mutant disease.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 340.77, ALogP 2.36, HBA 5, HBD 2, PSA 90.68, QED 0.77
Compound (SMILES): C[C@@H]1O[C@H](CNC(=O)c2cc3ccccc3[nH]2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: KPCQZLWURRVPIM-LMYWXWJPSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)thiocarbamide binding to Pseudomonas aeruginosa PAO1 LecB incubated for 22 to 24 hrs by fluorescence polarization assay
Measurement: IC50 = 7930 nM (pChEMBL 5.099999904632568)
Descriptors: MW 320.35, ALogP -0.23, HBA 5, HBD 5, PSA 114.81, QED 0.54
Compound (SMILES): Cc1cc(=O)[nH]c(-n2ncc(C(=O)O)c2C)n1
InChIKey: SOUCIWRYGSLIPW-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 234.22, ALogP 0.27, HBA 5, HBD 2, PSA 100.87, QED 0.78
Compound (SMILES): CN1Cc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccc(F)cc5F)c4)s3)cnc2C1=O
InChIKey: FPTRZWCNYNFTIS-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of perforin (unknown origin) assessed as reduction in perforin-mediated cell lysis in human Jurkat T cells incubated for 30 mins by 51Cr release based gamma counting method
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 498.54, ALogP 4.54, HBA 6, HBD 1, PSA 92.26, QED 0.44
Compound (SMILES): COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
InChIKey: BHPJYWAIFNMZLM-FCHUYYIVSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FRP2 (unknown origin) transfected in human HL60 cells assessed as calcium mobilization incubated for 30 mins and measured for 5 sec for 240 sec by fluorometry
Measurement: EC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 465.55, ALogP 3.5, HBA 5, HBD 3, PSA 109.52, QED 0.44
Compound (SMILES): CC(=O)COc1cccc2cc(-c3ccc(Br)cc3)c(=O)oc12
InChIKey: MMXORHLSRIBHAO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of radioligand from human adenosine receptor A2B expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 373.2, ALogP 4.19, HBA 4, HBD 0, PSA 56.51, QED 0.64
Compound (SMILES): COc1cc(C(=O)NS(C)(=O)=O)ccc1-c1cnc(Oc2cc(F)ccc2F)c(Cl)c1
InChIKey: YDXBXRWRIQGRSQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells incubated for 3 to 5 mins at -125 mV holding potential by electrophysiology assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 468.87, ALogP 4.17, HBA 6, HBD 1, PSA 94.59, QED 0.58
Compound (SMILES): COc1ccc(COc2ccc(C3CN(C(=O)c4cc(OCCN5CCN(C)CC5)ccn4)C3)cc2OC)cc1
InChIKey: GJIYKSKBDBPJOZ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R tyrosine kinase domain (538 to 972 residues) using Poly(Glu, Tyr)-biotinylated peptide as substrate preincubated for 5 mins followed by substrate addition and measured after 10 mins by HTRF assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 546.67, ALogP 3.54, HBA 8, HBD 0, PSA 76.6, QED 0.36
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(-c4cccc(NC(=O)c5ccccc5F)c4)sc3C(N)=O)cc2)CC1
InChIKey: RMJVAANWVYDHEU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant full length N-terminal His tagged BTK expressed in baculovirus infected Sf9 cells using poly (Glu,Tyr) 4:1 as substrate measured after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 2671 nM (pChEMBL 5.570000171661377)
Descriptors: MW 530.63, ALogP 4.8, HBA 7, HBD 3, PSA 103.59, QED 0.32
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](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: ZNPTVCOLYPUSCH-AAFJRVKMSA-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 2684.09
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2ccccc2C(=O)OC)o1
InChIKey: QZNUPBNMSWWTAF-MRXNPFEDSA-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-E1 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 459.5, ALogP 2.58, HBA 7, HBD 3, PSA 138.18, QED 0.1
Compound (SMILES): COc1ncc(C(F)(F)F)cc1CO[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H]2CCCCO2)[C@H]1c1ccccc1
InChIKey: RXYZPHSBEANZSC-HTUFRPJOSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at forskolin-stimulated CFTR F508del mutant in human NHBE cells after 18 to 24 hrs in presence of GLPG1873 by voltage-clamp based assay
Measurement: EC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 564.6, ALogP 5.26, HBA 6, HBD 1, PSA 98.19, QED 0.49
Compound (SMILES): O=c1cc(CNc2cccc(Cl)c2C2CC2)[nH]c2nc(-c3ccccc3)nn12
InChIKey: SZPIRHWKFHZARV-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Binding affinity to recombinant FABP4 (unknown origin) expressed in Escherichia coli by sypro orange dye-based TdF assay
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 391.86, ALogP 4.23, HBA 5, HBD 2, PSA 75.08, QED 0.53
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(OP(=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@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JVCLXDNXAUQCLR-ASNOGBRRSA-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 = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 1823.01
Compound (SMILES): CCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2F)cc1-c1cc(C)cc(-c2cnc3cnccn23)c1
InChIKey: LQBSFUBGTMSCSY-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of recombinant human GST-tagged DDR1 catalytic domain (440 to 876 residues) expressed in baculovirus expression system using Fluorescein-poly GAT as substrate incubated for 1 hr in presence of ATP by LanthaScreen Eu kinase assay
Measurement: IC50 = 73.8 nM (pChEMBL 7.130000114440918)
Descriptors: MW 518.51, ALogP 7.34, HBA 4, HBD 1, PSA 59.29, QED 0.25
Compound (SMILES): CN1CCc2c(sc3ncnc(Nc4ccc(Cl)cc4F)c23)C1
InChIKey: OYRNXOFIKGIUTR-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of human MNK1 using CREBtide substrate by gamma-[32P]-ATP competitive inhibition assay
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 348.83, ALogP 4.22, HBA 5, HBD 1, PSA 41.05, QED 0.75
Compound (SMILES): CC(=O)OCC(CO)COC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)cc(C)cc3n2C)cc1
InChIKey: VWLNFKJCAYYRJK-DUSLRRAJSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 579.07, ALogP 3.12, HBA 9, HBD 2, PSA 141, QED 0.33
Compound (SMILES): O=C(CCc1ccc(-c2cnc3[nH]ccc3c2)cc1)NCCNS(=O)(=O)c1ccc(F)cc1
InChIKey: FBBZYQXPSQBBCZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human N-terminal GST/His6-fused FLT3 ITD mutant (R571 to S993 residues) expressed in Sf9 insect cells assessed as residual activity using ULightTM-TK peptide as substrate incubated for 90 mins under dark condition by FRET assay
Measurement: IC50 = 0.4074 nM (pChEMBL 9.390000343322754)
Descriptors: MW 466.54, ALogP 3.4, HBA 4, HBD 3, PSA 103.95, QED 0.33
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cn(Cc3ccccc3F)c3ccccc23)[C@H](O)[C@@H]1O
InChIKey: SKUHEUWERYLANC-AVSDHJAHSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SAE (unknown origin) using recombinant His-tagged human SUMO1 measured after 2 hrs by HTRF assay
Measurement: IC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 555.59, ALogP 1.59, HBA 10, HBD 4, PSA 169.66, QED 0.22
Compound (SMILES): COc1ccc(NC(=O)c2ccc(Cl)cc2-c2ccc(C(=O)N[C@H](CO)c3ccccc3)cc2C(=O)O)cc1F
InChIKey: IJGJKPVCMBPISA-AREMUKBSSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ-R expressed in HEK293 cells assessed as inhibition of forskolin- stimulated cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 562.98, ALogP 5.57, HBA 5, HBD 4, PSA 124.96, QED 0.21
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCCC(=O)CN(C)C
InChIKey: VDTSETQUTFVUDZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 530.4, ALogP 4.69, HBA 7, HBD 2, PSA 96.45, QED 0.27
Compound (SMILES): CCc1sc2ncnc(N[C@H](C)C(=O)O)c2c1-c1ccccc1OCc1ccccc1
InChIKey: JFKDAKQGQYWOLS-OAHLLOKOSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of N-terminal fluorescein labelled Puma-BH3 peptide from TEV-fused His-tagged human Mcl-1 expressed in Escherichia coliBL21(DE3) pLysS cells after 2 hrs by fluorescence polarization assay
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 433.53, ALogP 5.38, HBA 6, HBD 2, PSA 84.34, QED 0.39
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)c1)n1cnc2ccc(-c3cc(F)cc(OC(F)F)c3)cc21
InChIKey: HIMPKQMARILZNL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labeled biotinylated RORgammaT LBD (unknown origin) assessed as induction of biotinylated SRC-1 peptide recruitment incubated for 1 hr by dual FRET assay
Measurement: EC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 486.39, ALogP 5.7, HBA 5, HBD 0, PSA 61.19, QED 0.34
Compound (SMILES): S=C1Sc2ccccc2C2=NCCN12
InChIKey: RBWKPQSLRCNQCK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length C-terminal FLAG-tagged HDAC1 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 220.32, ALogP 2.14, HBA 3, HBD 0, PSA 15.6, QED 0.62
Compound (SMILES): Nc1ncc(-c2ccc(C(=O)NCc3ccccc3)cc2)cc1-c1ccc(C(=O)NO)cc1
InChIKey: PKMWMDCSGQMDBX-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 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 438.49, ALogP 4.05, HBA 5, HBD 4, PSA 117.34, QED 0.27
Compound (SMILES): CCC(C)c1ccc(OCCOc2ccc(Cl)cc2CNn2cnnc2)cc1
InChIKey: PFWDYBKULZAMIR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1408 nM (pChEMBL 5.849999904632568)
Descriptors: MW 400.91, ALogP 4.65, HBA 6, HBD 1, PSA 61.2, QED 0.5
Compound (SMILES): Cc1ccccc1CN1CCN(c2cn[nH]c(=O)c2C2CCOCC2)CC1=O
InChIKey: ZSESKFHNSMTOBD-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of rosiglitazone-activated human TRPC5 channel expressed in HEK293 cells assessed as reduction in Ca2+ current measured at +80 mV with holding potential of -60 mV by Q-patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.46, ALogP 1.82, HBA 5, HBD 1, PSA 78.53, QED 0.87
Compound (SMILES): CN1CC/C=C/[C@H](OCCOCC(F)F)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)[C@@](O)(C(=O)NS(=O)(=O)N(C)C)CC1=O
InChIKey: PWAAOENXQJXVEE-RMOOEYGHSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of recombinant C-terminal His6x-tagged human Mcl-1 (171 to 327 residues) interaction with biotinylated human Bim (51 to 76 residues) incubated for 60 mins in presence of 0.05 nM biotin-Bim by HTRF assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 809.37, ALogP 4.42, HBA 9, HBD 2, PSA 137.95, QED 0.28
Compound (SMILES): NC1=N[C@H](CC(=O)O)CS1
InChIKey: ANCWBXJZUCHVHL-GSVOUGTGSA-N
Target: Gamma-aminobutyric acid receptor subunit rho-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24046
Assay: Agonist activity at recombinant human GABA-A rho-1 receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 160.2, ALogP -0.11, HBA 4, HBD 2, PSA 75.68, QED 0.59
Compound (SMILES): C#Cc1cn[nH]c1
InChIKey: UXZQDYUBSQMFIE-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 92.1, ALogP 0.39, HBA 1, HBD 1, PSA 28.68, QED 0.46
Compound (SMILES): O=C(O)c1ccc2c(c1)CCCC(c1ccc(OC(F)(F)F)cc1)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIKey: KVZDTTJONYGOOD-MHZLTWQESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells incubated for 4 hrs by Alexafluor-488 conjugate anti-rabbit antibody/Syto-64 staining based immunofluorescence analysis
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 569.6, ALogP 7.39, HBA 4, HBD 1, PSA 59, QED 0.27
Compound (SMILES): CCCCCc1[nH]c2nc(N)nn2c(=O)c1Cc1cccc(Cl)c1
InChIKey: WFQUTDBZBQIOGC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human CCR2 expressed in human U2OS cells incubated for 2 hrs by scintillation spectrometric method
Measurement: Ki = 7.244 nM (pChEMBL 8.140000343322754)
Descriptors: MW 345.83, ALogP 2.98, HBA 5, HBD 2, PSA 89.07, QED 0.67
Compound (SMILES): CN1CCOc2c1cnn1c(-c3ccc4cccc(NC5CCCCC5)c4n3)nnc21
InChIKey: UVGKRGCBYGNVGI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of His tagged human recombinant PIM1 using PIM tide (ARKRRRHPSGPPTA) as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 415.5, ALogP 3.91, HBA 8, HBD 1, PSA 80.47, QED 0.54
Compound (SMILES): CC(=O)S[C@H]1CC[C@H](c2cc(=O)c3ccc4ccccc4c3o2)CC1
InChIKey: FUWOOYFXEWDHNG-WKILWMFISA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate after 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 29.4 nM (pChEMBL 7.53000020980835)
Descriptors: MW 352.46, ALogP 5.25, HBA 4, HBD 0, PSA 47.28, QED 0.59
Compound (SMILES): CN(CCCOc1cc(=O)oc2ccccc12)CCN1CCOCC1
InChIKey: JHINNLFHFRGCMY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of acetylcholinesterase in Albino LACA mouse brain homogenates using acetylthiocholine iodide as substrate measured for 2 mins by Ellman's method
Measurement: IC50 = 91080 nM (pChEMBL 4.039999961853027)
Descriptors: MW 346.43, ALogP 1.83, HBA 6, HBD 0, PSA 55.15, QED 0.54
Compound (SMILES): CC(=O)O.CC(C)CS(=O)(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: YPVMQOVXXCVCGI-RSAXXLAASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin using chromogenic substrate Pefachrome tPa measured every second for 20 mins by spectrophotometry
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 366.49, ALogP 1.04, HBA 4, HBD 3, PSA 116.35, QED 0.49
Compound (SMILES): N#Cc1cc(-c2ncc(C(=O)O)c(=O)[nH]2)ccc1OCc1ccc(Cl)cc1
InChIKey: WQXZQWMDVGQBFC-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 with enzyme for 15 mins followed by substrate addition and measured every 30 secs for 2 mins by spectrophotometric method
Measurement: IC50 = 49.9 nM (pChEMBL 7.300000190734863)
Descriptors: MW 381.78, ALogP 3.24, HBA 5, HBD 2, PSA 116.07, QED 0.7
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(C2CCN(S(=O)(=O)CCN(C)C)CC2)nc(N2CCOCC2)n1
InChIKey: VXJVZZVXASVKQD-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal p110beta/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 580.66, ALogP 2.06, HBA 11, HBD 0, PSA 118.81, QED 0.37
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(Oc3cccc4c3COCC4)c(O)cc2Br)C1=O
InChIKey: YNUDUZBTKHPCOR-LSCVHKIXSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 462.32, ALogP 4.69, HBA 6, HBD 1, PSA 76.07, QED 0.67
Compound (SMILES): O=C(CO)NCc1[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn2c(=O)c1-c1ccc2ncccc2c1
InChIKey: RHGZFABXJDKUBR-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 501.55, ALogP 4.18, HBA 6, HBD 3, PSA 112.38, QED 0.32
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(S(=O)(=O)CC)ccc3Oc3c(C)cccc3C(F)(F)F)cn(C)c(=O)c2[nH]1
InChIKey: RNNIEDANKZEVPX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6 tagged BRD4 BD1 (57 to 168) residues expressed in Escherichia coli BL21(DE3) cells after 1 hr by TR-FRET assay
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 561.58, ALogP 5.2, HBA 6, HBD 2, PSA 110.26, QED 0.32
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc(OCCCOc4nonc4[S+]([O-])c4ccccc4)cc3)cc1)CC2
InChIKey: NQYXUEQNOKDVCE-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin)
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 625.75, ALogP 6.33, HBA 9, HBD 0, PSA 102.14, QED 0.11
Compound (SMILES): CCOC(=O)C(C)(C)Oc1ccc(/C=C/[N+](=O)[O-])cc1C
InChIKey: HGMXJPKOOUDUME-CMDGGOBGSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBPase expressed in Escherichia coli BL21 (DE3) using FBP as substrate incubated for 5 mins by malachite green dye based spectrophotometry
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 293.32, ALogP 2.96, HBA 5, HBD 0, PSA 78.67, QED 0.46
Compound (SMILES): CNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O)C(C)C
InChIKey: NOJLLMGJALVLSM-NVKOMBKQSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 60 mins by luminescence based beta-arrestin recruitment assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 950.07, ALogP -2.99, HBA 13, HBD 14, PSA 383.73, QED 0.02
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)N3CC[C@@H]4CN(C#N)C[C@@H]43)c(F)c2)ccn1
InChIKey: ORRROJOQVQBSPY-APWZRJJASA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl.Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; λ Emission 535 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 365.41, ALogP 3.22, HBA 4, HBD 1, PSA 72.26, QED 0.83
Compound (SMILES): N#CC1=C(N)OC(c2ccc(Cl)cc2)=CC1c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1
InChIKey: NPOAKDNVUFRFCB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 assessed as decrease in prostaglandin production using arachidonic acid as substrate pretreated for 15 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 11640 nM (pChEMBL 4.929999828338623)
Descriptors: MW 557.05, ALogP 7.62, HBA 6, HBD 1, PSA 86.09, QED 0.22
Compound (SMILES): NC(=O)c1cc(-c2ccc(F)cc2)c2sc(CN3CCCC3)cc2n1
InChIKey: QKSTXCOSRYSBHV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Negative allosteric modulation of rat mGlu2R expressed in HEK293 cells co-expressing Galpha15 assessed as decrease in glutamate-induced calcium mobilization preincubated for 2.3 mins followed by glutamate addition and measured after 1.7 mins by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 6607 nM (pChEMBL 5.179999828338623)
Descriptors: MW 355.44, ALogP 3.8, HBA 4, HBD 1, PSA 59.22, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(/N=C3\C(=O)N(Cc4cccc(F)c4)c4ccc(Cl)cc43)cc2)cc1
InChIKey: YIAGJBQUZMZVAD-FSRJSHLRSA-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 = 66.6 nM (pChEMBL 7.179999828338623)
Descriptors: MW 578.03, ALogP 5.44, HBA 5, HBD 3, PSA 133.96, QED 0.28
Compound (SMILES): COc1cc(Nc2ncc3c(n2)N(c2ccccc2)CCO3)ccc1-n1cnc(C)c1
InChIKey: WGYODUNOOJDBON-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human H4 cells expressing human APP751 assessed as reduction in amyloid beta 42 production after 16 to 18 hrs by sandwich ELISA
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 414.47, ALogP 4.25, HBA 8, HBD 1, PSA 77.33, QED 0.52
Compound (SMILES): CN(C)c1ccc(C(=O)NCCNC(=O)c2ccc(-c3ccc4c(N)n[nH]c4c3)cc2)cc1
InChIKey: MRCMFAWPPPUHNS-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type BCR/ABL (unknown origin) measured after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 442.52, ALogP 3.04, HBA 5, HBD 4, PSA 116.14, QED 0.33
Compound (SMILES): O=C1CCc2cc(N3CC[C@](O)(C(=O)NCc4cccc(Cl)c4F)C3=O)ccc2N1
InChIKey: XCZMADNFSHXZKG-NRFANRHFSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of recombinant human N-terminal His-tagged MetAP2 (2 to 478 residues) using Met-Ala-Ser as substrate and MnCl2 as co-facor preincubated for 15 mins followed by substrate addition and measured after 45 mins by AAO/horse radish peroxidase enzyme coupled assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 431.85, ALogP 2.15, HBA 4, HBD 3, PSA 98.74, QED 0.65
Compound (SMILES): c1cc(-c2nc(NC3CCCC3)c3ccncc3n2)ccn1
InChIKey: OCRGFIAWWYJUTP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 291.36, ALogP 3.44, HBA 5, HBD 1, PSA 63.59, QED 0.8
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](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](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: MSEALDKUXXXLNB-LDKZNURDSA-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 = 3277 nM (pChEMBL 5.489999771118164)
Descriptors: MW 1471.69
Compound (SMILES): NCc1[nH]c2c(C3=CCCCC3)c(-c3ccccc3)nn2c(=O)c1-c1ccc2c(c1)OCCO2
InChIKey: VZSUJSSYGVPGHQ-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 454.53, ALogP 4.54, HBA 6, HBD 2, PSA 94.64, QED 0.47
Compound (SMILES): COc1cc(/C=C/c2nc3ccccc3n(CC(=O)NS(=O)(=O)C(F)(F)F)c2=O)ccc1O
InChIKey: SITSNQLXXVHJOV-SOFGYWHQSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat kidney ALR1 using sodium D-glucuronate as substrate preincubated for 10 mins followed by substrate addition and measured for 4 mins by spectrophotometric method
Measurement: IC50 = 23890 nM (pChEMBL 4.619999885559082)
Descriptors: MW 483.42, ALogP 2.25, HBA 8, HBD 2, PSA 127.59, QED 0.55
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)/C=C\C(=O)Nc3ccc4c(c3)C(=O)c3cccc5ccnc-4c35)c2c1
InChIKey: ILRQDBQKRCUZKU-KTKRTIGZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured at 1 min intervals by Ellman's method
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 516.56, ALogP 4.79, HBA 5, HBD 3, PSA 113.18, QED 0.26
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3ccc(CCCN4CCN(C)CC4)cc3)cc1C(Nc1ccc(Cl)cc1)CC2
InChIKey: AWRROGKYSWVYPQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human recombinant BRD4 BD1 (44 to 168 residues) by fluorescence polarization assay
Measurement: Ki = 81.7 nM (pChEMBL 7.090000152587891)
Descriptors: MW 541.14, ALogP 6.18, HBA 6, HBD 1, PSA 49.22, QED 0.3
Compound (SMILES): COc1ccc2c(c1)C(Cc1ccc(C(=N)N)c(OCc3cccnc3)c1)OB2O.Cl
InChIKey: CZCQHLKWYANBTR-UHFFFAOYSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of human recombinant 6His-Q-FLAG-tagged KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins by FLINT assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 403.25
Compound (SMILES): COc1ccc2nc(NC(=O)Nc3cn(CC(C)C)c(=O)c4ccccc34)sc2c1
InChIKey: NGYLTRZXSYKXAR-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 422.51, ALogP 4.92, HBA 6, HBD 2, PSA 85.25, QED 0.48
Compound (SMILES): CN[C@@H]1[C@H]2CC[C@H](C2)[C@H]1c1cccnc1
InChIKey: ZQRAJQXGAQNQED-RSLMWUCJSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]-methyllycaconitine from alpha7* nAChR in rat brain P2 membranes after 2.5 hrs by liquid scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 202.3, ALogP 2.18, HBA 2, HBD 1, PSA 24.92, QED 0.79