lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(N(C(=O)NCCCn2cncc2C)C(C)C)cc1OC
InChIKey: TYHLMJUMJNNSEP-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 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 360.46, ALogP 3.22, HBA 5, HBD 1, PSA 68.62, QED 0.73
Compound (SMILES): Clc1ccc(Cn2nccc2-c2ccc3nnn(-c4ccc5cn[nH]c5c4)c3c2)nc1
InChIKey: YHBLUOYXKHMEFO-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by colorimetric assay
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 426.87, ALogP 4.26, HBA 7, HBD 1, PSA 90.1, QED 0.45
Compound (SMILES): CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCCCCCCC(=O)NO)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
InChIKey: FQNRJUPFEMJKDZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length recombinant human N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 cells preincubated for 5 mins followed by biotinylated H3K9-Ac substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 913.5, ALogP 8.69, HBA 12, HBD 5, PSA 212.13, QED 0.02
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](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: BZOMNJNHOHSVOV-JUAUTPCYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 2677.1
Compound (SMILES): COc1cc(N2CCN(CC(=O)C3CC(Oc4ccc([C@@H]5c6ccc(O)cc6CC[C@@H]5c5ccccc5)cc4)C3)CC2)cc2c1C(=O)N(C1CCC(=O)NC1=O)C2
InChIKey: IZBVEBKPALVOTF-NABQZWMJSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of ERalpha in human T47D cells by ERE-driven luciferase reporter gene assay based target engagement assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 768.91, ALogP 5.57, HBA 9, HBD 2, PSA 128.72, QED 0.2
Compound (SMILES): C[C@](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccccc1)(C(N)=O)c1ccccc1
InChIKey: ZKFHXZCNNNQGFW-RXYILKCJSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease preincubated with protein for 15 mins followed by Abz-Nle-Lys-Arg-Arg-Ser-3-(NO2)Tyr substrate addition and measured by continuous fluorometric analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 552.68, ALogP 0.18, HBA 6, HBD 8, PSA 218.31, QED 0.08
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(-c3ncoc3-c3ccc(B(O)O)c(F)c3)c(C3CC3)cc12
InChIKey: WIOKBDATFXYWRM-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1a wild-type NS5B RNA dependent RNA polymerase transfected in human HuH7 Lunet replicon cells assessed as reduction in viral replication after 3 days by steady-glo luciferase reporter gene assay
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 514.29
Compound (SMILES): Cc1cc(C)n2nc(CC(=O)N3CCn4c3nc3ccccc34)nc2n1
InChIKey: UDBWOTVGWIHJNG-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A using cAMP as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by HTRF detection assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 347.38, ALogP 1.68, HBA 7, HBD 0, PSA 81.21, QED 0.55
Compound (SMILES): C[C@H](NC(=O)[C@H](CO)NC(=O)c1cccs1)C(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: MLDAHNABORMCIW-ORZDRJFCSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A6G7
Assay: Inhibition of Escherichia coli C-terminal His6-tagged ClpP expressed Escherichia coli SG1146a using Suc-LY-AMC as substrate preincubated for 10 mins followed by substrate addition and measured over 1 hr by fluorescence assay
Measurement: IC50 = 49500 nM (pChEMBL 4.300000190734863)
Descriptors: MW 678.71, ALogP 3.68, HBA 9, HBD 7, PSA 204.96, QED 0.06
Compound (SMILES): Cc1ccc(CNC(=O)[C@@]2(O)CCN(c3ccccc3)C2=O)s1
InChIKey: LEJHNBAHHJQOES-KRWDZBQOSA-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 manganese 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 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 330.41, ALogP 1.84, HBA 4, HBD 2, PSA 69.64, QED 0.84
Compound (SMILES): N#CN1CC[C@@H](N2CCN(c3ccc(-c4ccccc4)cc3)S2(=O)=O)C1
InChIKey: KUCUZQNRJSUIQF-LJQANCHMSA-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 < 100 nM (pChEMBL 7)
Descriptors: MW 368.46, ALogP 2.28, HBA 4, HBD 0, PSA 67.65, QED 0.78
Compound (SMILES): O=S(=O)(c1c(O)cc(F)cc1F)N1CCC2(CCC2)C1
InChIKey: QHZZRFFHKCXGCS-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of TNAS binding to human sepiapterin reductase by 19F-NMR spectra analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 303.33, ALogP 2.24, HBA 3, HBD 1, PSA 57.61, QED 0.91
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(C(=O)N3CCN(C(=S)SCCN(C)C)CC3)cc2)ncc1Cl
InChIKey: QGKIOGPLCLIXGN-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human recombinant N-terminal His-tagged FAK (393 to 698 residues) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) peptide as substrate incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 8.57 nM (pChEMBL 8.069999694824219)
Descriptors: MW 613.21, ALogP 4.31, HBA 9, HBD 3, PSA 105.73, QED 0.3
Compound (SMILES): Cc1c(OCc2cccc(I)c2)ccc2cc(C(=O)O)c(=O)oc12
InChIKey: WMKGUFIGGDTVIR-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVC8
Assay: Inhibition of mouse slc26a3 expressed in FRT cells co-expressing EYFP-H148Q/I152L/F46L assessed as reduction in protein-mediated chloride/iodide exchange preincubated for 10 mins followed by NaI-substituted PBS addition and measured by YFP-based fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 436.2, ALogP 3.98, HBA 4, HBD 1, PSA 76.74, QED 0.49
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](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: PUCHJIGHDDTKNX-JUAUTPCYSA-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 2633.04
Compound (SMILES): CCCNc1nc(Nc2cnn(CCCCCCC(=O)NO)c2)ncc1Cl
InChIKey: PKADKDXQOLJENK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 using Ulight-CAGAGAIETDKEYYTVKD as substrate measured after 60 mins by LANCE assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 395.9, ALogP 3.35, HBA 8, HBD 4, PSA 116.99, QED 0.25
Compound (SMILES): Cc1ccc(NC(=O)[C@@H](Cc2ccccc2)NC2=C/C(=N/O)c3ccccc3C2=O)cc1Cl
InChIKey: UISHQGYJZMYNAZ-ZXCHFASESA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 using L-tryptophan as substrate incubated under dark conditions measured after 60 mins by fluorescence microplate reader assay
Measurement: IC50 = 6110 nM (pChEMBL 5.210000038146973)
Descriptors: MW 459.93, ALogP 4.75, HBA 5, HBD 3, PSA 90.79, QED 0.37
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@H](C)O
InChIKey: HNVPEHXFOXZAJN-WBENQZMPSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.076 nM (pChEMBL 10.119999885559082)
Descriptors: MW 3948.45
Compound (SMILES): O=C(Nc1ccc(Oc2cc(F)cc(C(F)(F)F)c2)cc1)c1c(F)cccc1Cl
InChIKey: QCQWYTGFZBOUAP-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Inhibition of human TLR8 expressed in HEK293 cells assessed as reduction in R848-induced NFkappaB production incubated for 16 hrs by quanti-blue SEAP assay
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 427.76, ALogP 6.68, HBA 2, HBD 1, PSA 38.33, QED 0.47
Compound (SMILES): O=C(OC[C@H]1OC(O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: RJINLRBSXMOGAQ-PBSHIBCFSA-N
Target: Anthrax toxin receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P58335
Assay: Inhibition of AF488-labelled PA binding to AF546- labelled GST-tagged CMG2 R40C/C178A double mutant (unknown origin) expressed in Escherichia coli BL21 DE3 measured after 4 hrs by FRET assay
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 788.58, ALogP 0.7, HBA 22, HBD 13, PSA 377.42, QED 0.06
Compound (SMILES): O=C(CCC1CCC(Oc2ccccc2)CC1)N1CCCC1
InChIKey: PQWLAYKAZKIXCD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in HEK293 cells using [3H]AEA as substrate after 30 mins HPLC-MS/MS analysis
Measurement: IC50 = 45100 nM (pChEMBL 4.349999904632568)
Descriptors: MW 301.43, ALogP 4.03, HBA 2, HBD 0, PSA 29.54, QED 0.82
Compound (SMILES): COc1ccc(NC(=O)c2nc3c(s2)CN(C)CC3)c(C(=O)Nc2ccc(C)cn2)c1
InChIKey: OOSFXPQKGFCWRC-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human factor 7a preincubated for 30 mins followed by substrate addition and measured for 20 mins
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 437.53, ALogP 3.35, HBA 7, HBD 2, PSA 96.45, QED 0.64
Compound (SMILES): COc1ccc2c(c1)c(C1=CCNCC1)cn2S(=O)(=O)c1cncc2ccccc12
InChIKey: GSHJIIAYCVNFDZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from human D2L receptor expressed in HEK293 cells by microbeta liquid scintillation counting
Measurement: Ki = 3319 nM (pChEMBL 5.480000019073486)
Descriptors: MW 419.51, ALogP 3.81, HBA 6, HBD 1, PSA 73.22, QED 0.54
Compound (SMILES): COc1ccc(CSc2nc3nc(C)cc(NN)n3n2)cc1
InChIKey: UCLVARAPQVZHSC-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4me2 as substrate by fluorescence assay
Measurement: IC50 = 15340 nM (pChEMBL 4.809999942779541)
Descriptors: MW 316.39, ALogP 2.02, HBA 8, HBD 2, PSA 90.36, QED 0.42
Compound (SMILES): COc1cccc([C@@H](CCO)NC(=O)c2ccc(-c3ccncc3)cc2)c1
InChIKey: TZXXWAVRQLLEQF-OAQYLSRUSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human GST-tagged catalytic ROCK1 expressed in baculovirus system using STK S2 peptide substrate and and 33P-ATP after 60 mins by HTRF assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 362.43, ALogP 3.61, HBA 4, HBD 2, PSA 71.45, QED 0.67
Compound (SMILES): COc1ccc(CNCc2ccc(/C=C/C(=O)NO)cc2)cc1
InChIKey: XTOKSLJDOGHJHB-DHZHZOJOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 pre-incubated for 30 mins before substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 312.37, ALogP 2.5, HBA 4, HBD 3, PSA 70.59, QED 0.42
Compound (SMILES): O=c1oc2ccccc2c2nn(CN3CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC3)cc12
InChIKey: VEVMVWRCJRYTCV-UHFFFAOYSA-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 diC8-PI(4,5)P2 as substrate incubated for 3 hrs in presence of ATP by fluorescence polarization assay
Measurement: IC50 = 6180 nM (pChEMBL 5.210000038146973)
Descriptors: MW 469.48, ALogP 2.01, HBA 9, HBD 0, PSA 131.79, QED 0.25
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCOCC4)cc3OCCO)nc2N1C(C)C
InChIKey: SABCSWBSIQGESJ-HXUWFJFHSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant full length human His-tagged PLK1 expressed in baculovirus expression system using ser/thr 16 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 512.61, ALogP 2.47, HBA 9, HBD 3, PSA 129.15, QED 0.46
Compound (SMILES): C#C[C@@]1(O)[C@H](O)[C@@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)O[C@H]1n1ccc(=O)[nH]c1=O
InChIKey: NSYHIGOBFOALDE-YNMIPJKBSA-N
Target: NS5 (SINGLE PROTEIN), Zika virus
UniProt: A0A143MHK7
Assay: Inhibition of RNA-dependent RNA polymerase in Zika virus PRVABC59/Human/2015/Puerto Rico infected in human NSC assessed as antiviral activity measured 72 hrs post infection by CellTiter-Glo assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 537.46, ALogP 0.29, HBA 11, HBD 4, PSA 178.41, QED 0.19
Compound (SMILES): CC(C)C1=CC2=C(C(=O)C1=O)[C@@]1(c3nnc([C@H](C)NC(=O)OC(C)(C)C)o3)CCCC(C)(C)[C@@H]1CC2=O
InChIKey: KBRDFTFPGMWCKQ-FKCANTEZSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged FPPS expressed in Escherichia coli BL21 (DE3) using GPP and IPP as substrate preincubated for 30 mins followed by substrate addition by continuous spectrophotometric assay
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 511.62, ALogP 4.72, HBA 8, HBD 1, PSA 128.46, QED 0.45
Compound (SMILES): CCCN1CC=C(c2cn(S(=O)(=O)c3ccc4cccnc4c3)c3ccc(OC)cc23)CC1
InChIKey: DJSUFRKZKKRQFD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells by microbeta liquid scintillation counting
Measurement: Ki = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 461.59, ALogP 4.93, HBA 6, HBD 0, PSA 64.43, QED 0.41
Compound (SMILES): S=C1Sc2c(Cl)cccc2C2=NCCN12
InChIKey: CBFKYLOJWRAAHT-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 254.77, ALogP 2.79, HBA 3, HBD 0, PSA 15.6, QED 0.66
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(C(=O)N/N=C3\C(=O)Nc4ccc(OC)cc43)cc2)cc1
InChIKey: BHZDMLBLXMPNIK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) using biotinylated poly-GluTyr (4:1) as substrate after 5 mins by ELISA
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 444.45, ALogP 3.04, HBA 6, HBD 3, PSA 118.12, QED 0.51
Compound (SMILES): COc1ccc(CNc2nn(C3CCCC3)c3ccc(C(F)(F)F)cc23)cc1
InChIKey: LAIVIXMURJOQPW-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 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 389.42, ALogP 5.79, HBA 4, HBD 1, PSA 39.08, QED 0.6
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)Nc5nnn[nH]5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: IXMCYINSQJJNJS-GGTJLRSKSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human Hep3B cells after 24 hrs in hypoxic condition by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 565.8, ALogP 6.73, HBA 6, HBD 2, PSA 109.86, QED 0.31
Compound (SMILES): c1ccc(C(CN2CCC(N3CCCCC3)CC2)N2CCN(c3cnccn3)CC2)cc1
InChIKey: RQUGNPFEKBSQIF-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 434.63, ALogP 3.29, HBA 6, HBD 0, PSA 38.74, QED 0.69
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H]2CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCC(N)=O)C(=O)N2)C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1
InChIKey: SLBZEAJFMQEYRT-ITFIQBDBSA-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1605.8
Compound (SMILES): Cc1cc(-c2nc(NC3(C)CC3)c3ccncc3n2)on1
InChIKey: XZHFDPRSPNKPKS-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 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 281.32, ALogP 2.95, HBA 6, HBD 1, PSA 76.73, QED 0.79
Compound (SMILES): O=c1[nH]c(CNC(CO)CO)c(Cl)c(=O)[nH]1
InChIKey: FKQGGAWZYWVKQZ-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of recombinant human thymidine phosphorylase expressed in Escherichia coli Rosetta (DE3) cells using thymidine as substrate after 1 min by UV/visible spectrophotometry
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 249.65, ALogP -1.84, HBA 5, HBD 5, PSA 118.21, QED 0.42
Compound (SMILES): c1ccc(Cn2c(CC3CC4CCC3C4)nc3ccccc32)cc1
InChIKey: CAXYNVONQKKLDB-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of Sprague-Dawley rat spleen microsome HO-1 preincubated for 10 mins followed by beta-NADPH addition and measured after 15 mins by gas chromatography
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.45, ALogP 5.06, HBA 2, HBD 0, PSA 17.82, QED 0.66
Compound (SMILES): FC12CC3CC(NCCCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)(CC(C1)c1ccccc13)C2
InChIKey: PFHHTCZAEAYBFZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by spectrophotometry analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 518.12, ALogP 7.85, HBA 3, HBD 2, PSA 36.95, QED 0.31
Compound (SMILES): CNC(=O)Nc1cc(Oc2cncc(OC)c2)c(C2=CCCOC2)cn1
InChIKey: CUVIBBDRTIYKKQ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 5 mM glucose as substrate in presence of NAD+ by glucose 6-phosphate dehydrogenase coupled assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 356.38, ALogP 2.83, HBA 6, HBD 2, PSA 94.6, QED 0.86
Compound (SMILES): CCCCc1nc(Cl)c(CNC(=O)[C@@H](S)CC(C)C)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: PUMGJIZLXLDCRQ-DEOSSOPVSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of Europium-labeled angiotensin-2 from human AT1 receptor expressed in CHOK1 cell membranes after 120 mins by DELFIA
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 528.12, ALogP 6.25, HBA 5, HBD 3, PSA 84.22, QED 0.24
Compound (SMILES): C[C@H](NC(=O)c1c(-c2ccccc2)nnn1CC1CCOCC1)c1ccc(C(=O)O)cc1
InChIKey: KBHDOBQYIOHKEB-INIZCTEOSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 expressed in CHO cells coexpressing G16-alpha assessed as intracellular calcium flux preincubated for 15 mins followed by addition of PGE2 by calcium flux assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.5, ALogP 3.56, HBA 6, HBD 2, PSA 106.34, QED 0.59
Compound (SMILES): CC(=O)Nc1ccc(C(=O)N2CCCC2)c(F)c1
InChIKey: SHANKKCPCVXOGK-UHFFFAOYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human N-terminal His-tagged POP (2 to 710 residues) expressed in SF21 cells using Z-Gly-Pro-AMC as substrate incubated for 5 to 10 mins followed by substrate addition and measured for 30 mins by fluorescence based assay
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 250.27, ALogP 2.02, HBA 2, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(NC(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1
InChIKey: ROTAGCJXTPBGQJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of 0.5 nM DOT1L (2 to 416 residues) (unknown origin) using biotinylated nucleosome as substrate and [3H]SAM as co-factor preincubated for 30 mins followed by substrate and cofactor addition and measured after 90 mins by scintillation proximity assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 383.43, ALogP 3.44, HBA 5, HBD 2, PSA 115.33, QED 0.5
Compound (SMILES): COCC(=O)N1CCC(c2ccc3nc(C)nc(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)c3c2)CC1
InChIKey: MWUTYMMNGPKPLT-OAHLLOKOSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 501.55, ALogP 5.06, HBA 6, HBD 2, PSA 93.37, QED 0.46
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3ccc(-c4cn5ccnc5c(N5CCOCC5)n4)cc3)ncn2)cc1
InChIKey: FRKQCIXZRGLDCG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 507.55, ALogP 3.95, HBA 9, HBD 1, PSA 106.77, QED 0.37
Compound (SMILES): COc1ccc2c(C(=O)Nc3ccc(NC(=O)c4nn(C)c5ccccc45)cc3C)cnn2c1
InChIKey: LXWXQRLCBZDGSZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibition of His-tagged/GST-tagged CSK (unknown origin) incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 454.49, ALogP 4.04, HBA 7, HBD 2, PSA 102.55, QED 0.42
Compound (SMILES): Cc1c(CCC(=O)O)cccc1NC(=O)C(c1ccc(-c2cncc(Cl)c2)cc1)C1CS(=O)(=O)C1
InChIKey: KHRCLIDZFKMZQG-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant FLAG-tagged PTGES expressed in baculovirus infected Hi-5 insect cells using prostaglandin H2 as substrate preincubated for 20 mins followed by substrate addition and incubated for 60 sec by TR-FRET assay
Measurement: IC50 = 7030 nM (pChEMBL 5.150000095367432)
Descriptors: MW 513.02, ALogP 4.49, HBA 5, HBD 2, PSA 113.43, QED 0.46
Compound (SMILES): CC(C)(CCc1ccccc1)NCC(O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: XBCNZHWPHYJZGM-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as increase in cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 0.04074 nM (pChEMBL 10.390000343322754)
Descriptors: MW 366.46, ALogP 3.27, HBA 4, HBD 4, PSA 85.35, QED 0.52
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O
InChIKey: LDZAPQYDEZIPIR-PHQRFOLBSA-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 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 1625.85
Compound (SMILES): O=[N+]([O-])CC(c1ccc(F)cc1)c1c(-c2cccc(F)c2)[nH]c2c(F)cccc12
InChIKey: LYSQFTJNFJWPHY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1R expressed in CHO-K1 cells assessed as increase in CP55940-induced beta-arrestin2 recruitment after 90 mins in presence of CP55940 at EC20 concentration by pathhunter beta-arrestin assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 396.37, ALogP 5.66, HBA 2, HBD 1, PSA 58.93, QED 0.35
Compound (SMILES): CC(C)N1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc([N+](=O)[O-])cc3)cc2)CC1.Cl.Cl
InChIKey: XFIMJNLEGMFFQV-NFOZGECASA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to GST-tagged ERRgamma LBD (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 485.63, ALogP 5.86, HBA 5, HBD 1, PSA 69.85, QED 0.23
Compound (SMILES): CC1(C)O[C@H]2CC[C@@H]1CC2OC1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: JJKASVIWTBPVIC-RFHNWBKUSA-N
Target: Synaptojanin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15056
Assay: Inhibition of C-Myc/DDK-tagged human recombinant SYNJ2 expressed in HEK293T cells assessed as reduction in 5'-phosphatase activity incubated for 8 mins using fluorescently-labeled PI(3,4)P2 probe and Tapp1 PH-domain as detector protein by fluorescence polarization competitive assay
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 318.37, ALogP -0.85, HBA 7, HBD 4, PSA 108.61, QED 0.54
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)NCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIKey: IKHNJLBBNYYHOX-SYJKBDHJSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Binding affinity to GST-tagged ERRalpha-LBD (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 12.33 nM (pChEMBL 7.909999847412109)
Descriptors: MW 985.06, ALogP 8.53, HBA 10, HBD 4, PSA 182.98, QED 0.03
Compound (SMILES): COc1cc2c(cc1OC)CN1C(C(=O)O)Cc3cc4c(cc3C1C2)OCO4
InChIKey: VIZBTLYHJHIQTH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma transfected in U2OS cells co-tranfected with human RXR measured after 24 hrs by luciferase reporter assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.4, ALogP 2.54, HBA 6, HBD 1, PSA 77.46, QED 0.87
Compound (SMILES): CC1CCc2cc(F)cc3c(O)c(C(=O)NCc4ccc(N)nc4)c(=O)n1c23
InChIKey: PYZGIOJRQUALLF-UHFFFAOYSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK cells assessed as induction of MCP1 by ELISA
Measurement: EC50 = 7560 nM (pChEMBL 5.119999885559082)
Descriptors: MW 382.4, ALogP 2.26, HBA 6, HBD 3, PSA 110.24, QED 0.64
Compound (SMILES): O=C(c1cn2nc(C3CC3)ccc2n1)N1CCC(c2ccccc2C(F)(F)F)CC1
InChIKey: AWEAEJSIPNJNIQ-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Competitive displacement of 3[H]retinol from biotinylated RBP4 (unknown origin) by surface plasmon resonance analysis
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 414.43, ALogP 4.65, HBA 4, HBD 0, PSA 50.5, QED 0.63
Compound (SMILES): CN1C(=O)NS(=O)(=O)c2cc(Cl)ccc21
InChIKey: JIJQUHAXUWATKU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 1 hr prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 246.68, ALogP 1.19, HBA 3, HBD 1, PSA 66.48, QED 0.75
Compound (SMILES): O=C1Nc2ccc(C3CCCCC3)cc2C12CCOCC2
InChIKey: RZFQOJSXHMJDFD-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase (unknown origin)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 285.39, ALogP 3.73, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): Oc1ccc(Cn2cnc(F)c2)c2cccnc12
InChIKey: XHVDVFNHQJLOBV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotin labelled NeC: SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by alpha screen assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 243.24, ALogP 2.32, HBA 4, HBD 1, PSA 50.94, QED 0.75
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N2
InChIKey: ZBVDAILDYSBUAI-IPGQWSIKSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of recombinant human chymase expressed in Pichia pastoris X-33 cells using NleTDY-pNA as substrate assessed as cleavage of pNA at pH 7.2 and 298 K by spectrophotometry analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1619.89
Compound (SMILES): Cn1ccc2cc(-c3ccc(S(=O)(=O)CC(C)(C)C(=O)N[C@H](C#N)CC(N)=O)cc3)ccc21
InChIKey: UARNGDRWCHKDQO-IBGZPJMESA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-AMC as substrate measured for every 2 mins for 60 mins by fluorescence-based microplate reader analysis
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 466.56, ALogP 2.53, HBA 6, HBD 2, PSA 135.05, QED 0.53
Compound (SMILES): Cc1noc(C)c1Cn1cc(NC(=O)c2cccc(O)c2)cn1
InChIKey: CCJKRHNWTIPHAC-UHFFFAOYSA-N
Target: Taste receptor type 2 member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYW2
Assay: Antagonist activity at recombinant human TAS2R8 stably expressed in cells co-expressing Galpha16gust44 assessed as inhibition of andrographolide-induced intracellular calcium level measured for 100 secs by fluo-4 dye based FLIPR assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 312.33, ALogP 2.49, HBA 6, HBD 2, PSA 93.18, QED 0.77
Compound (SMILES): O=C(NCCCCCCCn1cc(-c2cccnc2)nn1)c1ccccc1-n1cc(CN2CCCC2)nn1
InChIKey: ZSUVOIGFPWLJTR-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: Q99KQ4
Assay: Inhibition of recombinant mouse wild-type NAMPT expressed in bacterial expression system using PRPP as substrate in presence of mouse NMNAT-3 measured for 1 hr by fluorescence assay
Measurement: IC50 = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 513.65, ALogP 3.9, HBA 9, HBD 1, PSA 106.65, QED 0.27
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)N[C@@H](C)CC(=O)NCc2cccc3ccccc23)cc1
InChIKey: VITDJXMDPKLTET-LVXARBLLSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S proteasome beta 5i (unknown origin) after 1 hr by cell based assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 566.72, ALogP 3.31, HBA 5, HBD 4, PSA 133.47, QED 0.28
Compound (SMILES): COc1cc(O)c(C(=O)/C=C/c2cccc(N3CCN(C(=O)c4ccc(OC)c(OC)c4)CC3)c2)c(OC)c1
InChIKey: FNBUOQUSLRXLDX-CSKARUKUSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human MCF7/Dox cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 at 12.5 uM after 48 hrs by MTT assay (Rvb = 51.19 +/- 0.95 microM)
Measurement: IC50 = 42310 nM (pChEMBL 4.369999885559082)
Descriptors: MW 532.59, ALogP 4.29, HBA 8, HBD 1, PSA 97.77, QED 0.32
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)c1ccc2nc(NC(=O)c3ccccc3)sc2c1
InChIKey: YYXVLJKGYMCIFD-MDWZMJQESA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Activation of mushroom tyrosinase using L-tyrosine as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by ELISA
Measurement: EC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 418.91, ALogP 6.1, HBA 4, HBD 1, PSA 59.06, QED 0.31
Compound (SMILES): Cc1[nH]c2ccccc2c1CCNC(=O)CCCCCNCc1cc(Cl)c2cccnc2c1O
InChIKey: RDULVAQLBUHCMW-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using thiopeptide as substrate preincubated for 30 mins followed by substrate addition and measured every mins for 20 min by colorimetric assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 479.02, ALogP 5.39, HBA 4, HBD 4, PSA 90.04, QED 0.22
Compound (SMILES): COC(=O)[C@H](CSCc1ccccc1)NC(=O)c1cc(OC)c(OC)c(OC)c1
InChIKey: BCEKMFDRYRTAMF-INIZCTEOSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUN7
Assay: Antagonist activity at TLR2 in mouse RAW264.7 cells assessed as PAM3CSK4-induced NO production measured after 24 hrs by Griess assay
Measurement: IC50 = 32650 nM (pChEMBL 4.489999771118164)
Descriptors: MW 419.5, ALogP 2.92, HBA 7, HBD 1, PSA 83.09, QED 0.59
Compound (SMILES): O=C(CCSC(=S)N1CCN(c2ncccn2)CC1)Nc1cccc(NC(=O)c2ccccn2)c1
InChIKey: POYYGIOGGLISGY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 in human A549 cells incubated for over night by ELISA method
Measurement: IC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 507.65, ALogP 3.29, HBA 8, HBD 2, PSA 103.35, QED 0.47
Compound (SMILES): CN(C)c1ccc(-c2cc3nccnc3c(NC[C@@H]3CNCCN3C)n2)cn1
InChIKey: COWZMOOYUJTEOM-HNNXBMFYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of N-terminal 6His-tagged full length human recombinant SYK expressed in baculovirus using Biotin-AAAEEIYGEI as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 378.48, ALogP 1.47, HBA 8, HBD 2, PSA 82.1, QED 0.69
Compound (SMILES): CN(C)C(=O)c1cc(NC(=O)c2cc(-c3ccccn3)ccc2Cl)n(-c2ccccc2)n1
InChIKey: GQNXETYVZSVQDO-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Antagonist activity at prolink-tagged TrkA (unknown origin) expressed in cells assessed as inhibition of NGF-induced receptor phosphorylation by measuring reduction in EA-tagged SH2 protein recruitment preincubated for 30 mins followed by NGF addition measured after 2 hrs by PathHunter enzyme complementation assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 445.91, ALogP 4.54, HBA 5, HBD 1, PSA 80.12, QED 0.49
Compound (SMILES): C#CCC(C)(CN)c1cccc(-c2ccnc3[nH]ncc23)c1
InChIKey: JRQBOITVURSPGA-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant full length His tagged PKC theta expressed in baculovirus using ERMRPRKRQGSVRRRV peptide as substrate incubated for 60 mins in presence of [33P] gammaATP by microbeta liquid scintillation counter
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 290.37, ALogP 2.86, HBA 3, HBD 2, PSA 67.59, QED 0.73
Compound (SMILES): O=C1Nc2cccc(n2)-c2nncn2CCCCOc2ccc(F)cc21
InChIKey: WZAVJOVXKFCADI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using myelin basic protein substrate pre-incubated for 20 mins before [33P]-ATP addition and measured after 2 hrs by filter-binding method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 353.36, ALogP 2.9, HBA 6, HBD 1, PSA 81.93, QED 0.67
Compound (SMILES): Cc1cc(-c2cnn3c(NC[C@H]4C[C@@](C)(O)C4)cc(Oc4cccnc4)nc23)ccc1C(=O)NC1CC1
InChIKey: PMQUGSPFUBGJCZ-CHOKWEPUSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of MPS1 (unknown origin)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 498.59, ALogP 4.36, HBA 8, HBD 3, PSA 113.67, QED 0.33
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(N3CCN(c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)CC3)cc2)[nH]1)C(C)C
InChIKey: LYAJGTWBULZJIG-ZQWQDMLBSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in human HuH7.5/Con1/SG-Neo(I)-hRluc2aUb cells assessed as inhibition of replicon levels incubated for 72 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.262 nM (pChEMBL 9.579999923706055)
Descriptors: MW 823.01, ALogP 5.88, HBA 10, HBD 4, PSA 181.12, QED 0.13
Compound (SMILES): Oc1ccc(-c2c(-c3cc(F)c(O)cc3O)n[nH]c2C(F)(F)F)cc1
InChIKey: WTARDPPRRUVXAU-UHFFFAOYSA-N
Target: Glycogen [starch] synthase, muscle (SINGLE PROTEIN), Homo sapiens
UniProt: P13807
Assay: Inhibition of C-terminal 6His-tagged wild type human GYS1 using UDPG as substrate in presence of 1 mM G-6-P by 14C-glucose incorporation assay
Measurement: IC50 = 72400 nM (pChEMBL 4.139999866485596)
Descriptors: MW 354.26, ALogP 4.02, HBA 4, HBD 4, PSA 89.37, QED 0.52
Compound (SMILES): COc1ccccc1CN1CCN(c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)CC1
InChIKey: UBSAMTNESRWUSF-NDEPHWFRSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cell membranes incubated for 1 hr by competitive binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 575.66, ALogP 3.68, HBA 8, HBD 1, PSA 85.73, QED 0.33
Compound (SMILES): CCCOc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccncc3)cc2)c1
InChIKey: VAMDLIMJLAPZGX-QGZVFWFLSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human GST-tagged catalytic ROCK1 expressed in baculovirus system using STK S2 peptide substrate and and 33P-ATP after 60 mins by HTRF assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 360.46, ALogP 5.03, HBA 3, HBD 1, PSA 51.22, QED 0.64
Compound (SMILES): COc1ccc2cc(C(=O)NCc3ccn[nH]3)cnc2c1
InChIKey: ASZIXHKCZNCQAP-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 = 320 nM (pChEMBL 6.5)
Descriptors: MW 282.3, ALogP 1.9, HBA 4, HBD 2, PSA 79.9, QED 0.77
Compound (SMILES): CC(C)CCn1c(CN2C(=O)C3(CC3)c3ccccc32)nc2cc(CN)ccc21
InChIKey: BQFOWIQRJVRYBL-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), Human respiratory syncytial virus A (strain A2)
UniProt: P03420
Assay: Inhibition of Respiratory syncytial virus A2 fusion protein expressed in HEK293T cells harboring GAL4-NF-kappaB assessed as reduction in cell-cell fusion by luciferase assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 388.52, ALogP 4.12, HBA 4, HBD 1, PSA 64.15, QED 0.69
Compound (SMILES): COc1c(O)cc(O)c2c(=O)cc(-c3ccc(N4CCCC4)cc3)oc12
InChIKey: YLHYEJJMEGMATE-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40818
Assay: Inhibition of N-terminal His6-tagged USP8 (unknown origin) catalytic domain (734 to 1110 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as deubiquitinating activity using ubiquitin-rhodamine -110 as substrate incubated for 30 mins followed by substrate addition measured after 30 mins by ubiquitin-rhodamine-110 based fluorometric assay
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 353.37, ALogP 3.48, HBA 6, HBD 2, PSA 83.14, QED 0.75
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(NC(=O)Cc5cccc(OC(F)F)c5)cc4)c12)CCC3
InChIKey: RNBXSYDTPNAQMG-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 449.46, ALogP 4.27, HBA 6, HBD 2, PSA 95.06, QED 0.46
Compound (SMILES): C=C1CC[C@@H]2[C@H](CC2(C)C)[C@@]2(CC[C@H]1O)C[C@H](c1ccccc1)c1c(O)c(C=O)c(O)c(C=O)c1O2
InChIKey: QFGXHIXGZSRIGW-LSRGYDJBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate incubated for 30 mins by ELISA
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 490.6, ALogP 5.53, HBA 6, HBD 3, PSA 104.06, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCNCC4)cc3)ccc2Cl)c1
InChIKey: MRTOVCAXMUXNBO-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of CatL-activated recombinant human C-terminal His10-tagged cathepsin C (25 to 463 residues) expressed in mouse myeloma cells using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins
Measurement: IC50 = 499 nM (pChEMBL 6.300000190734863)
Descriptors: MW 449.94, ALogP 4.81, HBA 6, HBD 3, PSA 78.52, QED 0.45
Compound (SMILES): COC(=O)N[C@H](NC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4c3)cc2[nH]1)C1CCOCC1
InChIKey: ZAGPUXOPZGBXHR-ZQWQDMLBSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 3a replicons NS5A infected in human Huh7 cells by luciferase reporter gene assay
Measurement: EC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 819.96, ALogP 6.77, HBA 9, HBD 5, PSA 195.9, QED 0.09
Compound (SMILES): Cc1ccccc1CN1CCN(c2cn[nH]c(=O)c2N2CCOCC2)CC1=O
InChIKey: RZKOYHYHOWFDPS-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 383.45, ALogP 0.76, HBA 6, HBD 1, PSA 81.77, QED 0.84
Compound (SMILES): Cn1nc(C2=C(c3cn(CCCCn4ccnc4)c4ccccc34)C(=O)NC2=O)c2cccnc21
InChIKey: YHEHKOSITGHQGZ-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human N-terminal GST-fused IDH1 R132H mutant expressed in Escherichia coli using alpha-ketoglutarate as substrate preincubated for 15 mins followed by substrate addition
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 465.52, ALogP 3.17, HBA 8, HBD 1, PSA 99.63, QED 0.29
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](OC2CCN(c3ccc(-c4nc5ccccc5[nH]4)cn3)CC2)CC1
InChIKey: DJCUYZBMZWZJII-UAPYVXQJSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 434.54, ALogP 4.64, HBA 5, HBD 2, PSA 91.34, QED 0.59
Compound (SMILES): Fc1ccc(COC(c2cccs2)c2cc3ccccc3nc2Cl)cc1
InChIKey: RADOMWSCHLMJFC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR-TK in human MCF7 cells overexpressing EGFR incubated for 18 to 24 hrs by kinase assay
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 383.88, ALogP 6.4, HBA 3, HBD 0, PSA 22.12, QED 0.37
Compound (SMILES): COc1cc(Nc2nc(N3C[C@@H](C)N[C@@H](C)C3)ncc2F)ccc1NC(=O)c1cccc(Br)c1
InChIKey: UKEFXISLNXNNHR-GASCZTMLSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of recombinant human C-terminal GST-tagged BCL6 BTB domain C8Q/C67R/C84N triple mutant expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in SMRT/BTB domain interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 529.41, ALogP 4.57, HBA 7, HBD 3, PSA 91.41, QED 0.43