lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc(-c3ccccc3)n(C)n2)cc1
InChIKey: CDXRWHUDGVBFMJ-MRXNPFEDSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH in human MDA-MB-468 cells assessed as reduction in [13C3]-serine production incubated for 180 mins by LC/MS/MS analysis
Measurement: IC50 = 1303.4 nM (pChEMBL 5.880000114440918)
Descriptors: MW 455.54, ALogP 2.91, HBA 7, HBD 1, PSA 107.36, QED 0.52
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCCN(C(=O)C5CCOCC5)C4)c3c2)cc1C#N
InChIKey: DKGMYIPJTHFLBI-NRFANRHFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta (unknown origin) using phosphatidyl inositol as substrate measured after 60 mins in presence of ATP by Kinase-Glo Plus reagent-based luminescence assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 472.55, ALogP 3.4, HBA 8, HBD 1, PSA 113.26, QED 0.6
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(C(C)(C)S(C)(=O)=O)cc([C@@]34CCOC[C@@H]3C4)n2)cc1
InChIKey: NWPWUFFZHOWRDZ-QMHKHESXSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 458.58, ALogP 3.24, HBA 6, HBD 2, PSA 110.28, QED 0.69
Compound (SMILES): C[C@@H](O)CNC(=O)c1ccc2nc(C(O)(c3ccccc3)c3ccccc3)n(C3CCOCC3)c2c1
InChIKey: XQSFKPGNUYHVSL-HXUWFJFHSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 485.58, ALogP 3.78, HBA 6, HBD 3, PSA 96.61, QED 0.37
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: YNTHWMGRAUMNFY-KOQODJNWSA-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 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 756.9, ALogP 1.27, HBA 8, HBD 7, PSA 214.72, QED 0.17
Compound (SMILES): O=C1CCCC(O)=C1C(=O)c1cccc(OCc2cccc(F)c2)c1
InChIKey: HBFXLNOFSCQGBV-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of human recombinant HPPD expressed in Escherichia coli BL21 (DE3) assessed as effect on maleylacetoacetate formation incubated for 10 mins by human HGD coupled enzyme assay
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 340.35, ALogP 4.15, HBA 4, HBD 1, PSA 63.6, QED 0.66
Compound (SMILES): Cc1ccc(-c2ccc(/C=C3/SC(=N)NC3=O)o2)c([N+](=O)[O-])c1
InChIKey: AMQWJXRKJIUZAW-NTUHNPAUSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human GSK-3alpha S449A mutant (2 to end residues) using phospho GS2 peptide as substrate after 40 mins in presence of [gamma-33ATP] by scintillation counting method
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 329.34, ALogP 3.3, HBA 6, HBD 2, PSA 109.23, QED 0.51
Compound (SMILES): C[C@@]1(c2ccc(Cl)cc2Cl)OC[C@@H](COc2ccc(N3CCN(c4ccc(NC(=O)c5ccc(O)cc5)cc4)CC3)cc2)O1
InChIKey: VXYMGTXJZUKBEL-KAODMTDESA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of smo-mediated hedgehog signaling pathway in mouse ASZ001 cells assessed as decrease in Gli1 mRNA expression after 48 hrs by qPCR method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 634.56, ALogP 6.95, HBA 7, HBD 2, PSA 83.5, QED 0.22
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(OC)cc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: AOXXRJNFZDJFQM-PAHYYDIZSA-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 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 845.24, ALogP 9.45, HBA 6, HBD 3, PSA 116.17, QED 0.17
Compound (SMILES): CC(C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(C4=CCN(S(C)(=O)=O)CC4)ccc3s1)CCNC2
InChIKey: DCUXLKVAYJIALS-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 559.78, ALogP 4.05, HBA 8, HBD 3, PSA 103.43, QED 0.38
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4c5c(nn4C4CCOC4)CCCC5)n3)cc2F)cn1
InChIKey: JBMSMGKOHRDXDB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 464.57, ALogP 5.22, HBA 8, HBD 1, PSA 69.79, QED 0.44
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc([C@@H]3CCC(C)(C)N3)[nH]c(=O)c2s1
InChIKey: JBGVICNHTUXKQA-JTQLQIEISA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of N-terminal GST-fused full-length human CDC7 (1 to 574 end residues)/DBF4 (1 to 674 residues) expressed in baculovirus expression system using MCM2 as substrate preincubated with enzyme for 10 mins prior to 1 uM ATP addition by HTRF transcreener ADP assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 329.43, ALogP 2.89, HBA 5, HBD 3, PSA 86.46, QED 0.67
Compound (SMILES): O=C(O)C1CCCN(CC/C=C\C(c2ccccc2)(c2ccccc2)c2ccccc2)C1
InChIKey: OOVKPEDIGJRFSH-JMIUGGIZSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Displacement of NO711 from mouse GAT1 expressed in stable HEK293 cell membranes preincubated for 10 mins followed by NO711 addition and measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: Ki = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 425.57, ALogP 5.76, HBA 2, HBD 1, PSA 40.54, QED 0.37
Compound (SMILES): Clc1ccccc1CN1CCC(CNCc2c[nH]cn2)CC1
InChIKey: LKJIPJRIGSWFNY-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]-CXCL12 from human CXCR4 receptor expressed in HEK293T cell membranes after 2 hrs by scintillation counting analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 318.85, ALogP 3.06, HBA 3, HBD 2, PSA 43.95, QED 0.86
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(S(=O)(=O)N2CCC(NC(=O)c3n[nH]c(-c4ccccc4)c3NC(=O)c3c(Cl)cccc3Cl)CC2)c1.O=C(O)C(F)(F)F
InChIKey: YYQZQBAELRXTSM-TWNLEINFSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8ND76
Assay: Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 724.67, ALogP 5.28, HBA 7, HBD 4, PSA 156.6, QED 0.15
Compound (SMILES): CCCCCC(=O)O[C@H]1C(=O)OCC1(C)C
InChIKey: KMUPLCQRANOPEF-JTQLQIEISA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Mus musculus
UniProt: P19096
Assay: Inhibition of mouse FAS preincubated for 30 mins in presence of acetyl coenzyme A and NADPH followed by malonyl coenzyme A addition and measured after 3 mins by spectrophotometric analysis
Measurement: IC50 = 23330 nM (pChEMBL 4.630000114440918)
Descriptors: MW 228.29, ALogP 2.06, HBA 4, HBD 0, PSA 52.6, QED 0.53
Compound (SMILES): O=c1cc(Cc2ccccc2)[nH]c2c(-c3ccc(Cl)cc3)c(Cc3ccccc3)nn12
InChIKey: PYUSBAFTLXWFMZ-UHFFFAOYSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 200 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 425.92, ALogP 5.52, HBA 3, HBD 1, PSA 50.16, QED 0.4
Compound (SMILES): CC(C)NCCC(=O)Nc1sc2c(c1-c1nc3c(-c4cnn(C)c4)cccc3s1)CCNC2
InChIKey: GFODFUUKJYGZCX-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 480.66, ALogP 4.4, HBA 8, HBD 3, PSA 83.87, QED 0.37
Compound (SMILES): CCC(C)(C)c1ccc(OCCCN2CCCC2)cc1
InChIKey: KMJZIGCXRSSFHL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human H3 receptor expressed in CHO-K1 cell membranes after 60 mins by microbeta2 scintillation counting analysis
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 275.44, ALogP 4.24, HBA 2, HBD 0, PSA 12.47, QED 0.69
Compound (SMILES): CN(C)CC/C=C/C(=O)Nc1ccc(N2CC[C@@H](NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cccc3Cl)C2)cc1.O=C(O)C(F)(F)F
InChIKey: SXGSVRQWHVYATD-FGTSTTERSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8ND76
Assay: Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 584.51, ALogP 4.42, HBA 6, HBD 4, PSA 122.46, QED 0.26
Compound (SMILES): Nc1nc2c(ncn2C[C@@H](CO)n2cc(P(=O)(O)O)nn2)c(=O)[nH]1
InChIKey: IGLCXHKMJKROMP-YFKPBYRVSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using Prib-PP as substrate by Hanes-plot based method
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 356.24, ALogP -2.67, HBA 10, HBD 5, PSA 198.06, QED 0.3
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(=O)N[C@@H]1CN(c2cccc(F)c2)C1=O)c1ccc(OCc2ccccc2)cc1
InChIKey: WFEFNXVZAXQEFS-DNMDQSTESA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus NS2B-NS3 protease using 2-Abz-Nle-Lys-Arg-Arg-Ser-(3-NO2)-Tyr-NH2 FRET substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by fluorimetric analysis
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 807.93, ALogP 2.77, HBA 8, HBD 8, PSA 233.86, QED 0.03
Compound (SMILES): NS(=O)(=O)c1cccc(Nc2ncc3c(n2)CCCC3)c1
InChIKey: ASNDURJGUUDPHG-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant full length N-terminal GST tagged human CDK2/CyclinA expressed in baculovirus infected sf9 cells using histone H1 as substrate measured after 30 mins in presence of ATP by ADP-Glo kinase assay
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 304.38, ALogP 1.75, HBA 5, HBD 2, PSA 97.97, QED 0.9
Compound (SMILES): OC[C@H]1O[C@@H](O[C@@H]2c3ccccc3[C@H](O)C[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: IVNNXCSCPULXIU-LOLSQTELSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged human PTP1B expressed in Escherichia coli using pNPP substrate assessed as reduction in p-nitrophenol release
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 342.34, ALogP -1.66, HBA 8, HBD 6, PSA 139.84, QED 0.38
Compound (SMILES): CNC(=O)Cc1ccc(Nc2cc(-c3cccc(Cl)c3)nc3c2CCC3)cc1
InChIKey: NKNXGHSIYQVARV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human His6-tagged PDE4B1 UCR1 S133D mutant expressed in baculovirus infected Sf9 insect cells using cAMP as substrate preincubated for 5 to 10 mins followed by substrate addition and measured for 10 mins by yeast myokinase/pyruvate kinase/lactate dehydrogenase-coupled fluorescence assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 391.9, ALogP 4.92, HBA 3, HBD 2, PSA 54.02, QED 0.65
Compound (SMILES): COc1ccc(CC(=O)NCC(=O)N(C)C2CCS(=O)(=O)CC2)cc1
InChIKey: NJFBAFVTJKXINJ-UHFFFAOYSA-N
Target: Krueppel-like factor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13887
Assay: Inhibition of KLF5 promoter activity in human DLD1 cells by luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.46, ALogP 0.39, HBA 5, HBD 1, PSA 92.78, QED 0.78
Compound (SMILES): C=CC(=O)N1CCC(n2nc(-c3cc(C=O)n(C)n3)c3c(N)ncnc32)C1
InChIKey: LNASRTLHHDPXCY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62689
Assay: Inhibition of JAK2 in Lewis rat T cells assessed as reduction in ConA/CD3/CD28-induced cell proliferation measured after 72 hrs by alamar blue staining based fluorescence assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 366.39, ALogP 0.58, HBA 9, HBD 1, PSA 124.82, QED 0.53
Compound (SMILES): COc1ccccc1S(=O)(=O)/C=C/c1ncccc1Cl
InChIKey: PICVBLTYQCZRST-CSKARUKUSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of NRF2 in human U2OS cells co-expressing Keap1 assessed as induction of NRF2 translocation to nucleus after 6 hrs by beta-galactosidase based chemiluminescent assay
Measurement: EC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 309.77, ALogP 3.19, HBA 4, HBD 0, PSA 56.26, QED 0.87
Compound (SMILES): CCOC(=O)[C@H](C)N[P@@](=O)(CC/C=C(\C)CO)Oc1ccccc1
InChIKey: YGSLLMNEAQXTQJ-RBEULTJKSA-N
Target: Butyrophilin subfamily 3 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00481
Assay: Activation of butyrophilin 3A1 in human K562 cells assessed as interferon-gamma production pretreated for 15 mins followed by HMBPP-treated Vgamma9Vdelta2 T cells addition and measured after 20 hrs by ELISA
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 355.37, ALogP 3.13, HBA 5, HBD 2, PSA 84.86, QED 0.38
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc3c(NC(=O)c4ccc(N5CCN(C)CC5)s4)n[nH]c3n2)c1Cl
InChIKey: IZQMEBTVEQLNOT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu,Tyr)4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 547.47, ALogP 5.01, HBA 8, HBD 2, PSA 95.61, QED 0.35
Compound (SMILES): O=C(NO)c1ccc(N(Cc2ccc(C(F)(F)F)cc2)C(=O)CN(Cc2ccccc2C(F)(F)F)S(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: NQSRGIZQPUUKDT-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 expressed in SF9 baculoviral system using FAM-labeled acetylated peptide as substrate by EMSA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 683.6, ALogP 6.41, HBA 5, HBD 2, PSA 107.02, QED 0.11
Compound (SMILES): COc1ccc(N(C(=O)NCCCn2cncc2C)C2CCN(C(C)=O)CC2)cc1OC
InChIKey: VQDKHELEMLLMGG-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human N-terminal His6-tagged glutaminyl cyclase (Ala33 to Leu361 residues) expressed in baculovirus infected Sf21 insect cells using H-Gln-AMC hydrobromide as substrate measured in presence of pGAPase by fluorometric assay
Measurement: IC50 = 53.9 nM (pChEMBL 7.269999980926514)
Descriptors: MW 443.55, ALogP 2.83, HBA 6, HBD 1, PSA 88.93, QED 0.63
Compound (SMILES): COCCN(CCOC)CCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCNC2
InChIKey: PPCNAWSKARPJIU-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 474.65, ALogP 3.59, HBA 8, HBD 2, PSA 75.72, QED 0.44
Compound (SMILES): COc1cccc(-c2cc(NC(=O)C3CN(C#N)CCO3)on2)c1
InChIKey: CMIIRZQQBWCEDQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: USP30 Biochemical IC50 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 0.05 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 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. 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 540 nm; λ Emission 590 nm.
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 328.33, ALogP 1.47, HBA 7, HBD 1, PSA 100.62, QED 0.85
Compound (SMILES): N#Cc1ccc(N2CCC(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)CC2)nn1
InChIKey: LRSFJHOMTHDOLZ-SFHVURJKSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2''3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido-[1,2-a]indol-5-ium-2-sulfonate binding to human GST/His-tagged RIP1 (1 to 375) expressed in baculovirus expression system preincubated for 10 mins followed by fluorescently labeled ATP-competitive ligand addition and measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 396.4, ALogP 2.8, HBA 6, HBD 0, PSA 85.48, QED 0.8
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCC(CNC(=O)OC(C)(C)C)CC4)nc3n2)cc1Cl
InChIKey: ZOCGCQDNDZHJIO-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 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 502.02, ALogP 4.81, HBA 8, HBD 1, PSA 90.22, QED 0.52
Compound (SMILES): NC(=S)N/N=C/c1cc(COC=O)cs1
InChIKey: YRHFMGACCWMHFP-WTDSWWLTSA-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 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 243.31, ALogP 0.59, HBA 5, HBD 2, PSA 76.71, QED 0.34
Compound (SMILES): COc1ccc(-c2cc(OCCCCCCC(=O)NO)c3ncnc(C)c3c2)cn1
InChIKey: IYAYMZXZYXPCOM-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 410.47, ALogP 3.84, HBA 7, HBD 2, PSA 106.46, QED 0.3
Compound (SMILES): COc1ccc(Oc2ccnc(N3CCC(NC(=S)Nc4cccnc4)CC3)c2)cc1
InChIKey: XGWOIVPUVQXYIG-UHFFFAOYSA-N
Target: Lysophosphatidylserine lipase ABHD12 (SINGLE PROTEIN), Mus musculus
UniProt: Q99LR1
Assay: Inhibition of JJH350 binding to ABHD12 in mouse brain membrane proteome incubated for 20 mins by CuAAC fluorescence dependent gel-based competitive ABPP assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 435.55, ALogP 4.23, HBA 6, HBD 2, PSA 71.54, QED 0.56
Compound (SMILES): COc1ccc2nc3sc(C(N)=O)c(N)c3cc2c1
InChIKey: JGJLTCUPMVDFNM-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97689
Assay: Inhibition of urea transporter B in Sprague-Dawley rat erythrocytes incubated for 6 mins by spectrophotometric analysis based erythrocyte lysis assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.32, ALogP 2.14, HBA 5, HBD 2, PSA 91.23, QED 0.75
Compound (SMILES): O=C(CCCCc1nnc[nH]1)N1CCc2nc(NC3Cc4ccccc4C3)ncc2C1
InChIKey: RETKKMHFGPNHKX-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant full length human C-terminal His-tagged autotaxin expressed in human 293E cells assessed as choline release using lysophosphatidylcholine as substrate after 1 hr by Amplex red fluorescence assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 417.52, ALogP 2.47, HBA 6, HBD 2, PSA 99.69, QED 0.57
Compound (SMILES): CCN1CCN(C(=O)c2nc(-c3ccc4c(c3)N(C3CCCC3)[C@H](C)C(=O)N4C)n(-c3ccc(C)cc3)n2)CC1
InChIKey: BTLDMCGLVZIYNM-JOCHJYFZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of 5-FITC labelled (+)-JQ1 from His6-tagged human BRD4 bromodomain 1 expressed in Escherichia coli BL21(DE3) )-codon plus-RIL cells incubated for 4 hrs in dark condition by fluorescence anisotropy binding assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 541.7, ALogP 4.13, HBA 7, HBD 0, PSA 77.81, QED 0.48
Compound (SMILES): O=C(NCCc1ccccc1Cl)c1cccc(C(F)(F)F)c1
InChIKey: FZSKJACJRKTIDD-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine aortic smooth muscle PDE5 using cGMP as substrate incubated for 30 mins in presence of EGTA and [3H]cGMP by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.73, ALogP 4.33, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): Cc1cc(C)c(CNCCC(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCN(C(C)C)C3)c(=O)[nH]1
InChIKey: MOBFFIIQXLORKR-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 <= 1000 nM (pChEMBL 6)
Descriptors: MW 535.74, ALogP 5.21, HBA 7, HBD 3, PSA 90.12, QED 0.27
Compound (SMILES): COC(=O)c1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: RMJQRYXNLIWVFQ-TZQXKBMNSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 404.36, ALogP -2.97, HBA 13, HBD 4, PSA 215, QED 0.37
Compound (SMILES): C[C@H]1SC(N)=N[C@](C)(c2cc(NC(=O)c3ccc(OC(F)F)cn3)ccc2F)[C@H]1F
InChIKey: SRRMWNUUTHJEGI-YPUWOAEVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells expressing betaAPP assessed as reduction in amyloidbeta (1 to 40 residues) level incubated for 24 hrs by HTRF assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 442.44, ALogP 4.08, HBA 6, HBD 2, PSA 89.6, QED 0.68
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NC[C@H](O)COC)cc21
InChIKey: RKGXDZOVFDXVAW-QFIPXVFZSA-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 7.301000118255615)
Descriptors: MW 459.55, ALogP 3.08, HBA 6, HBD 3, PSA 96.61, QED 0.36
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(CO)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: JCGXIYQLRYPHDG-DQOTWGJISA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in insect cells assessed as decrease in production of 5-HPETE and 5-HETE using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 20 mins in dark by ferric ion oxidation-xylenol orange method
Measurement: IC50 = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 456.71, ALogP 6.32, HBA 3, HBD 2, PSA 57.53, QED 0.49
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3ccc(N)nc3)c(O)cc2Br)C1=O
InChIKey: PELLLOGHRNZVIV-RZNTYIFUSA-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 436.29, ALogP 3.38, HBA 7, HBD 2, PSA 105.75, QED 0.71
Compound (SMILES): CC1(C)CC(NC(=O)C(=O)Nc2cccnc2Cl)CC(C)(C)N1
InChIKey: MGMMSBGWWZTZRM-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Binding affinity to HIV1 cYTA48P envelope glycoprotein gp120 infected in human TZM-b1 cells assessed as induction of conformational changes measured after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.84, ALogP 2.1, HBA 4, HBD 3, PSA 83.12, QED 0.57
Compound (SMILES): CN1c2ccccc2N([C@@H]2CCN(C#N)C2)S1(=O)=O
InChIKey: ZYRPSQXKZGZTJB-SNVBAGLBSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 278.34, ALogP 0.74, HBA 4, HBD 0, PSA 67.65, QED 0.71
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)NC[C@H]2CCN(CCc3ccc(C)c(C(F)(F)F)c3)C2)C1c1cccc([N+](=O)[O-])c1
InChIKey: RTCZVHYWRCMTFJ-WZOMIXFGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by whole-cell patch clamp method
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 600.64, ALogP 5.01, HBA 7, HBD 2, PSA 113.81, QED 0.24
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCC5(CCCNC5)CC4)cc3)sc2n1
InChIKey: ZJRQDCSKGNNTNV-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 6.699999809265137)
Descriptors: MW 463.65, ALogP 4.13, HBA 6, HBD 3, PSA 83.28, QED 0.53
Compound (SMILES): CC(=O)N[C@H]1[C@H](Oc2ccccc2-c2cccc(NS(C)(=O)=O)c2)O[C@H](CO)[C@H](O)[C@@H]1O
InChIKey: GZQUDHIMHULCTH-YMQHIKHWSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Inhibition of Escherichia coli C-terminal 6x-His-tagged biotinylated FmlH lectin domain expressed in Escherichia coli periplasm assessed as reduction in binding to desialylated bovine submaxillary mucin after 1 hr by ELISA
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 466.51, ALogP 0.05, HBA 8, HBD 5, PSA 154.42, QED 0.38
Compound (SMILES): Cl.NOC(c1ccccc1)c1ccc(Cl)c(Cl)c1
InChIKey: PBZNCQQGLHOIGW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) using L-tryptophan as substrate by spectrophotometric method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 268.14, ALogP 3.97, HBA 2, HBD 1, PSA 35.25, QED 0.85
Compound (SMILES): N=C(N)Nc1ccc(C(=O)Oc2ccc(CN)cc2)cc1
InChIKey: HUQGFODZSCBSLP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) using Boc-Val-Pro-Arg-AMC as substrate preincubated with enzyme for 15 mins followed by addition of substrate by fluorescence plate reader analysis
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 284.32, ALogP 1.67, HBA 4, HBD 4, PSA 114.22, QED 0.29
Compound (SMILES): N.N.N.N.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]2OCO[C@H]21
InChIKey: JUSWNBNJCUGXNH-WHEJUCFXSA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2R transfected in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 519.19, ALogP -0.61, HBA 14, HBD 5, PSA 257.13, QED 0.27
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccc(OC)c(OC)c4)ccc3s1)CCNC2
InChIKey: KNKPEURONKBOEW-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 552.72, ALogP 4.92, HBA 9, HBD 3, PSA 93.74, QED 0.23
Compound (SMILES): CCCC/C(=C\c1cc(OCc2ccc3nc(C(F)(F)F)cc(OC)c3c2)ccc1OCc1ccc(F)cc1)C(=O)O
InChIKey: DZAWNZMJGGTCFX-PXLXIMEGSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist actvity in pFA-GAL4-DBD fused PPARgamma LBD (unknown origin) transfected in HEK293T cells assessed as inhibition of rosiglitazone-induced PPARgamma transactivation incubated for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 583.58, ALogP 8.22, HBA 5, HBD 1, PSA 77.88, QED 0.13
Compound (SMILES): Cc1nnc(Nc2cc(-c3c(C)oc(C)c3C(=O)O)ccc2N(CC(C)C)C2CCCCC2)o1
InChIKey: SXOXJGWOXFQWBR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as reduction in kynurenine production incubated for 24 hrs relative to control
Measurement: IC50 = 55.8 nM (pChEMBL 7.25)
Descriptors: MW 466.58, ALogP 6.49, HBA 7, HBD 2, PSA 104.63, QED 0.39
Compound (SMILES): C[C@@H](NC(=O)c1cc(-c2ccc(F)cc2)nn1C)c1ccc(S(=O)(=O)CC(=O)NOCCN2CCOCC2)cc1
InChIKey: VVOASZPKHZBHSH-LJQANCHMSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH in human MDA-MB-468 cells assessed as reduction in [13C3]-serine production incubated for 180 mins by LC/MS/MS analysis
Measurement: IC50 = 55358.7 nM (pChEMBL 4.260000228881836)
Descriptors: MW 573.65, ALogP 1.87, HBA 9, HBD 2, PSA 131.86, QED 0.26
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2c(Cl)cc(C(=O)NC[C@@H](C)O)cc21
InChIKey: BHMZWCDJPPDJFI-QGZVFWFLSA-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 463.97, ALogP 4.1, HBA 5, HBD 3, PSA 87.38, QED 0.38
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN3[C@@H](C)CC[C@H](c4ncccn4)S3(=O)=O)c(F)c2)CC1
InChIKey: QDJQREKZQORRCO-HRAATJIYSA-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 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 461.56, ALogP 2.34, HBA 6, HBD 0, PSA 86.71, QED 0.69
Compound (SMILES): C#Cc1ncccn1
InChIKey: BMNUHRHTDNKJII-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 104.11, ALogP 0.46, HBA 2, HBD 0, PSA 25.78, QED 0.45
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2nnnc2C(=O)OCC)cc1
InChIKey: OSIIEZSTVXVUDU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain microsomes using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate after 60 mins by fluorescence-based HPLC analysis
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 402.5, ALogP 3.4, HBA 8, HBD 0, PSA 96.2, QED 0.35
Compound (SMILES): C=C1CCC(c2ccc(O)cc2)CC1
InChIKey: YGKNWJASJUQVMN-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human GST-tagged estrogen receptor beta ligand binding domain after 1 hr by TR-FRET assay
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 188.27, ALogP 3.61, HBA 1, HBD 1, PSA 20.23, QED 0.67
Compound (SMILES): Cc1c(C(=O)N2CCC(O)(C3(C#N)CC3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: WZHFPKKMCCCJPI-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 407.43, ALogP 0.79, HBA 8, HBD 2, PSA 132.31, QED 0.66
Compound (SMILES): COc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1OCC(=O)NC1CCCCC1
InChIKey: VAWMVQAKEDXTNH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of recombinant human N-terminal GST-tagged CDK4 (S4 to E303 residues)/Cyclin D1 (Q4 to I295 residues) expressed in sf9 cells using RBCTF as substrate measured after 1 hr by ADP-glo luminescence assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 407.47, ALogP 3.43, HBA 5, HBD 2, PSA 93.31, QED 0.65
Compound (SMILES): N#Cc1ccc(/C(=C(\c2ccc(/C=C/C(=O)O)cc2)c2ccc(N3CCOCC3)cc2)C2CCC2)c(Cl)c1
InChIKey: PLSGPOIMAFASLM-WINBVBSWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal-stripped FBS incubated for 4 hrs by IRDye 800CW/DRAQ5 dye based in-cell Western assay
Measurement: EC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 525.05, ALogP 6.91, HBA 4, HBD 1, PSA 73.56, QED 0.27
Compound (SMILES): Cn1nc(C(F)(F)F)cc1CC(=O)Nc1ccc(-n2c3c(c4ncnc(N)c42)CCC3)cc1
InChIKey: QLMNJGWNDOUHEK-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 455.44, ALogP 3.42, HBA 7, HBD 2, PSA 103.65, QED 0.49
Compound (SMILES): Cc1ccc(C)n1-c1cc(C(=O)N2CCCC(c3ccc(C(=O)NS(C)(=O)=O)cc3)C2)ccc1C(=O)NS(C)(=O)=O
InChIKey: DQJWWSVROPCQKF-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 600.72, ALogP 2.49, HBA 8, HBD 2, PSA 151.72, QED 0.42
Compound (SMILES): COc1cccc(C(C)(C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)N(C)C)cc(N3CCCCC3)c2)c1
InChIKey: CLPJFWBCLJHKBP-AJQTZOPKSA-N
Target: Plasmepsin 4 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q17SB2
Assay: Inhibition of Plasmodium falciparum plasmepsin 4 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition and measured every min for 8 to 15 mins by FRET assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 586.78, ALogP 4.61, HBA 6, HBD 3, PSA 94.14, QED 0.29
Compound (SMILES): COc1ncc(-c2ccc(-c3cnc4c(c3)CN(C)C4=O)s2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: ZYYGNLSPUWSHQW-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 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 528.56, ALogP 4.55, HBA 7, HBD 1, PSA 101.49, QED 0.39
Compound (SMILES): COc1ccc(-c2cc3c([nH]c(=O)n3-c3cc(OC)c(OC)c(OC)c3)c(C(N)=O)n2)cc1O
InChIKey: WUZIEGHVPAZRFN-UHFFFAOYSA-N
Target: Katanin p60 ATPase-containing subunit A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75449
Assay: Binding affinity to C-terminal human Katanin p60 (111 to 491 residues) expressed in Escherichia coli Rosetta (DE3) assessed as dissociation constant by SPR analysis
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 466.45, ALogP 2.22, HBA 9, HBD 3, PSA 150.92, QED 0.38
Compound (SMILES): Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=O)O[C@H]4CCOC4)cc3)n(C)c2c1
InChIKey: JNSBBDPWBSXMQH-AEFFLSMTSA-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 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 519.02, ALogP 3.74, HBA 7, HBD 1, PSA 103.7, QED 0.48
Compound (SMILES): O=S1(=O)NCCN1CCNc1nonc1/C(=N/O)Nc1cc(Cl)c(F)c(Cl)c1
InChIKey: AHDJHFYALBQWOG-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 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 454.27, ALogP 1.33, HBA 8, HBD 4, PSA 144.98, QED 0.17
Compound (SMILES): CNc1ccc(-c2cccc3[nH]ccc23)cc1C(N)=S
InChIKey: VHFMEPGBXODUNO-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.38, ALogP 3.51, HBA 2, HBD 3, PSA 53.84, QED 0.64
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/Nc2nnc(-c3ccncc3)o2)cc1
InChIKey: NFJFOCDCCGFTGX-CXUHLZMHSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 by EIA method
Measurement: IC50 = 9870 nM (pChEMBL 5.010000228881836)
Descriptors: MW 310.27, ALogP 2.49, HBA 8, HBD 1, PSA 119.34, QED 0.44
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1ccccc1)C(C)C)C(C)(C)C)C(N)=O
InChIKey: IULYTZQGJOTQNO-HJVHQOEPSA-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 = 8.45 nM (pChEMBL 8.069999694824219)
Descriptors: MW 2492.91
Compound (SMILES): COC(=O)c1cccc(CS(=O)(=O)Nc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3F)cc2)c1
InChIKey: AGSQBOORSPNASE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-fused RORgamma LBD (unknown origin) expressed in 293T cells measured after 24 hrs by dual-luciferase reporter gene assay
Measurement: IC50 = 4240 nM (pChEMBL 5.369999885559082)
Descriptors: MW 565.46, ALogP 5.53, HBA 5, HBD 2, PSA 92.7, QED 0.29
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](CCCNC(N)=O)C(=O)N[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCC(=O)N[C@H](CCCCN)C(N)=O)[C@H](C)O)[C@@H](C)O
InChIKey: DNWOWFSLHYWRDJ-HSEYSRKZSA-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 = 1214 nM (pChEMBL 5.920000076293945)
Descriptors: MW 1820.09
Compound (SMILES): C[C@H](NC(=O)c1cccc(F)c1)c1ccc(NC(=O)N2CC(c3ccc(N)nc3)C2)cc1
InChIKey: NYUQQYFSBLIIPF-HNNXBMFYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using midazolam as substrate incubated for 40 to 130 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 433.49, ALogP 3.93, HBA 4, HBD 3, PSA 100.35, QED 0.57
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2Cl)ccc1Oc1ccc(C2CCOC2)cc1
InChIKey: PCTVDWXPDCYETC-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor tranfected in HEK293 cells assessed as inhibition of Bz-ATP-induced calcium influx incubated for 30 mins and measured every 2 secs for 120 secs by Fluo8-AM staining based FLIPR assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 486.98, ALogP 4.46, HBA 5, HBD 2, PSA 107.72, QED 0.51
Compound (SMILES): Cc1ccc(COc2ccc(-c3ncc(C(=O)O)c(=O)[nH]3)cc2-n2ccnn2)cc1
InChIKey: UZXSJKLIAQCNMG-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate incubated for 15 mins followed by substrate addition and measured at 30 sec interval for 2 mins by spectrophotometrically
Measurement: IC50 = 89.4 nM (pChEMBL 7.050000190734863)
Descriptors: MW 403.4, ALogP 2.6, HBA 7, HBD 2, PSA 122.99, QED 0.51
Compound (SMILES): Cc1cc(=O)[nH]c(-n2ncc(C(=O)Nc3ccc4c(c3)OCCO4)c2C)n1
InChIKey: MEXCSPGDDSCMAG-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 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 367.37, ALogP 1.6, HBA 7, HBD 2, PSA 111.13, QED 0.73
Compound (SMILES): C/C(=N\NC(=O)c1nc(N)n(-c2ccc(S(N)(=O)=O)cc2)n1)c1ccncc1
InChIKey: GMKRIMHCHCHCCT-UFFVCSGVSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 295.2 nM (pChEMBL 6.53000020980835)
Descriptors: MW 400.42, ALogP 0.05, HBA 9, HBD 3, PSA 171.24, QED 0.4
Compound (SMILES): Cc1cc(NC(=O)c2coc3ccccc3c2=O)cc(C)c1C
InChIKey: SSRSIGHXTYMLCP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human microsomal MAO-B expressed in recombinant baculovirus infected insect BTI-TN-5B1-4 cells assessed as reduction in H2O2 production using p-tyramine as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 31.61 nM (pChEMBL 7.5)
Descriptors: MW 307.35, ALogP 3.97, HBA 3, HBD 1, PSA 59.31, QED 0.78
Compound (SMILES): CCC(C)NC(=O)Nc1cn(CC(C)C)c(=O)c2ccccc12
InChIKey: TUXGJDOJZCADOP-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 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 315.42, ALogP 3.58, HBA 3, HBD 2, PSA 63.13, QED 0.89
Compound (SMILES): O=C(/C=C/CN1CCCC1)N1CCOc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc21
InChIKey: JMIAHUUVJVWQPL-ONEGZZNKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR phosphorylation in EGF-stimulated human KB cells preincubated for 1 hr followed by EGF stimulation measured after 6 mins by ELISA
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 467.93, ALogP 4.54, HBA 6, HBD 1, PSA 70.59, QED 0.56