lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC(C=O)=C(O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: VXZTXFXSMDRRRU-QROXQBBHSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IFN-gamma stimulated STAT3 (unknown origin) expressed in human HeLa cells after 6 hrs by luciferase reporter gene assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 496.73, ALogP 7.58, HBA 4, HBD 1, PSA 63.6, QED 0.24
Compound (SMILES): Fc1ccc(Nc2ncc3ccccc3n2)cc1
InChIKey: BMYNHFPPHKNLKA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of stress-activated full length recombinant human N-terminal GST-tagged ASK1 expressed in baculovirus expression system using MKK6 as substrate pretreated for 10 mins followed by substrate addition by Alphascreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 239.25, ALogP 3.51, HBA 3, HBD 1, PSA 37.81, QED 0.74
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)C(C)OCC(CO)N3S(C)(=O)=O
InChIKey: JOVIWIQLADFGSH-UHFFFAOYSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A polymerase infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 462.5, ALogP 2.82, HBA 6, HBD 2, PSA 109.08, QED 0.62
Compound (SMILES): CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)COc1nc(SCc2ccc(F)cc2)nc2c1CCC2
InChIKey: KELIVYXNVITYCV-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of Lp-PLA2 in human plasma LDL fractions using 2-thio platelet-activating factor as substrate by TMB dye based spectrophotometry
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 666.79, ALogP 7.83, HBA 6, HBD 0, PSA 58.56, QED 0.08
Compound (SMILES): Cc1cccnc1-c1cccc(N2CC(N3CCN(C(=O)c4nccs4)CC3)CC2=O)c1
InChIKey: BXZVSYVODOLERX-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of His-tagged human MAGL expressed in Escherichia coli BL21(DE3) assessed as reduction in arachidonic acid production from 2-arachidonoylglycerol pre-incubated for 60 mins by mass spectrometry
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 447.56, ALogP 3.08, HBA 6, HBD 0, PSA 69.64, QED 0.61
Compound (SMILES): Nc1nc(CCCNC(=O)C2Cc3ccccc3N2)c[nH]1
InChIKey: SWCMANPWOJXIJN-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human Kv1.3 expressed in CHO cells at -80 mV holding potential by whole cell automated patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 285.35, ALogP 1.08, HBA 4, HBD 4, PSA 95.83, QED 0.62
Compound (SMILES): Fc1cccc(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)c1
InChIKey: CEBMEQPREMCWOL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14004
Assay: Inhibition of CDK13 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 480.45, ALogP 3.56, HBA 8, HBD 2, PSA 96.78, QED 0.4
Compound (SMILES): O=C(Oc1ccc2c(c1OC(=O)c1ccccc1)C(=O)c1ccccc1C2=O)c1ccccc1
InChIKey: LPSMBZPPQXBDRL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 448.43, ALogP 4.9, HBA 6, HBD 0, PSA 86.74, QED 0.29
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CC[C@@H](N(C)S(C)(=O)=O)C2)n1
InChIKey: PPBNWPJVTMPXIZ-CQSZACIVSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human PI3K p110alpha/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 538.58, ALogP 1.46, HBA 11, HBD 0, PSA 118.81, QED 0.44
Compound (SMILES): Br.Br.O=C1c2cccc3cccc(c23)C(=O)N1CCNCCCCCCCCNCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: JLRSVAZZJHCSGF-UHFFFAOYSA-N
Target: Putative silent information regulator 2 (SINGLE PROTEIN), Leishmania infantum
UniProt: A0A6L0XH39
Assay: Inhibition of N-terminal His6-tagged recombinant Leishmania infantum SIR2RP1 expressed in Escherichia coli in presence of NAD+ by fluorimetric method
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 590.72, ALogP 5.41, HBA 6, HBD 2, PSA 98.82, QED 0.14
Compound (SMILES): COc1ccc(-c2ccc3c(NC(=O)c4ccc(C(=O)NO)cc4)n[nH]c3c2)cc1OC
InChIKey: GVYOWUPUXMPNOW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) preincubated for 10 mins followed by Ac-Leu-GlyLys(Ac)-AMC substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 432.44, ALogP 3.62, HBA 6, HBD 4, PSA 125.57, QED 0.27
Compound (SMILES): COc1ccc(-c2nc3cc(NC(=O)[C@H](C)Oc4ccccc4C#N)ccc3o2)cc1
InChIKey: HZAUECBRVKKZSI-HNNXBMFYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2 using IMP as substrate by spectrophotometric method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 413.43, ALogP 4.78, HBA 6, HBD 1, PSA 97.38, QED 0.49
Compound (SMILES): Cn1nc(C(=O)NCc2ccccc2OCC(F)(F)F)c(C(F)F)c1-c1ccccc1
InChIKey: LMXBXUWYKUDWME-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant human Cav3.1 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 3 mins followed by CaCl2 stimulation by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 439.38, ALogP 4.9, HBA 4, HBD 1, PSA 56.15, QED 0.53
Compound (SMILES): CNC(=O)c1cccc(OCCCCN2CCN(c3ccc4ccsc4c3)CC2)n1
InChIKey: DSQTVJBLTBTKDX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonistic activity at human 5-HT1A receptor measured after 60 mins by Ultra Lance cAMP assay
Measurement: EC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 424.57, ALogP 3.64, HBA 6, HBD 1, PSA 57.7, QED 0.56
Compound (SMILES): O=C(NO)c1ccc(C(=O)Nc2n[nH]c3cc(-c4ccccc4)ccc23)cc1
InChIKey: VKAYFXVZZCGULA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) preincubated for 10 mins followed by Ac-Leu-GlyLys(Ac)-AMC substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 372.38, ALogP 3.6, HBA 4, HBD 4, PSA 107.11, QED 0.32
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)(C)CC6)n3)nc2C)CC1
InChIKey: DHQOXLRGBCLMFX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin) after 90 mins by ADP-Glo assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 532.64, ALogP 5.04, HBA 8, HBD 1, PSA 75, QED 0.37
Compound (SMILES): O=C1OCc2ccc(-c3ccc(O)cc3)c(C(=O)c3ccc(O)cc3)c21
InChIKey: PXBJKBXSEIJNMT-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 preincubated for 30 mins followed by McaPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate addition measured by fluorescence assay
Measurement: IC50 = 81210 nM (pChEMBL 4.090000152587891)
Descriptors: MW 346.34, ALogP 3.67, HBA 5, HBD 2, PSA 83.83, QED 0.56
Compound (SMILES): COc1cc(/N=N/c2cccc(=O)c(O)c2)cc(OC)c1OC
InChIKey: OFOBRBMBQHZXRM-ISLYRVAYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate pretreated for 15 mins followed by substrate addition measured after 8 mins
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 316.31, ALogP 3.19, HBA 7, HBD 1, PSA 89.71, QED 0.86
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2cc(F)c([C@H]3CC[C@H](c4cc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5cc4F)N3c3cc(F)c(N4CCC(c5ccccc5)CC4)c(F)c3)cc2[nH]1)C(C)C
InChIKey: JERMZHAAAFJEKM-JIJYKOJWSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Inhibition of NS5A in HuH7 cell infected HCV genotype 1b Con1 assessed as decrease in viral replication after 3 days in presence of 40% human plasma by luciferase reporter gene assay
Measurement: EC50 = 0.135 nM (pChEMBL 9.869999885559082)
Descriptors: MW 1063.21
Compound (SMILES): CN(Cc1ccncn1)C1CCCc2cccnc21
InChIKey: MNALCHUSVLVHTJ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of 12G5-CXCL12 from CXCR4 in human HPBALL cells after 3 hrs by FACS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 254.34, ALogP 2.38, HBA 4, HBD 0, PSA 41.91, QED 0.84
Compound (SMILES): C[C@@H]1CCC[C@H](C[C@H]2Cc3cc(O)cc(O)c3C(=O)O2)O1
InChIKey: WOMKDMUZNBFXKG-OASPWFOLSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Inhibition of Plasmodium falciparum KRS expressed in Escherichia coli BL21 using tRNA(Lys) as substrate after 45 mins in presence of L-lysine by AMP-GLO assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 292.33, ALogP 2.53, HBA 5, HBD 2, PSA 75.99, QED 0.82
Compound (SMILES): COc1ccc(-c2cc3c(n2-c2ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc2)CCC(N2CCN(C)CC2)C3)cc1C
InChIKey: MGOJZSOBJZSKPZ-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human C-terminal FLAG-tagged PDE7A expressed in baculovirus infected Sf9 cells using [3H]-cAMP as substrate after 15 mins by by scintillation proximity assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 600.79, ALogP 4.77, HBA 8, HBD 1, PSA 92.59, QED 0.33
Compound (SMILES): CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCc3sc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3C2)C1
InChIKey: KIJURYLQTWDWNG-UUWRZZSWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Bax-derived peptide from Bcl-2 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 57.9 nM (pChEMBL 7.239999771118164)
Descriptors: MW 951.62, ALogP 9.13, HBA 11, HBD 2, PSA 125.12, QED 0.11
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3c[nH]c4ccc(F)cc34)c12
InChIKey: NNMBACIOOKWMKW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 DE3 cells after 30 mins by Flourescence polarization assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 427.44, ALogP 5.68, HBA 5, HBD 2, PSA 92.62, QED 0.38
Compound (SMILES): COc1cccc(CC(=O)c2ccc3c(c2OC)C=CC(C)(C)O3)c1
InChIKey: DORHGFUGAQVEJY-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha in human HRE-A549 cells pre-incubated for 1 hr before exposure to hypoxia for 24 hrs by HRE-luciferase reporter gene assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 338.4, ALogP 4.31, HBA 4, HBD 0, PSA 44.76, QED 0.76
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2ccnc2)c(Cl)cc1Cl
InChIKey: VMDQSCJPYHQIPE-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase 14 (20 to 280 residues) expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 334.18, ALogP 1.72, HBA 5, HBD 1, PSA 95.05, QED 0.86
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CC2CO[C@H]3OCC[C@@H]1[C@@H]23)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1
InChIKey: QSFUTBMTCQHZRK-GJYJAPJUSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV-1 NL4-3 protease expressed in Escherichia coli Rosetta (DE3)pLysS using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 as substrate by fluorescence assay
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 684.88, ALogP 4.61, HBA 10, HBD 3, PSA 139.32, QED 0.24
Compound (SMILES): CCOC(=O)COc1ccc(-c2nc3cc(NC(=O)[C@H](C)Oc4cccc(Cl)c4Cl)ccc3o2)cc1
InChIKey: KFLIHMBVUXGPQE-HNNXBMFYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2 using IMP as substrate by spectrophotometric method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 529.38, ALogP 6.15, HBA 7, HBD 1, PSA 99.89, QED 0.26
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@]1(C)CCC/C=C/CCC[C@](C)(NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)COCCOCCOCCN)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: OJDSYNHRLXRHTB-ZFUKXJEBSA-N
Target: cAMP-dependent protein kinase type II-beta regulatory subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P31323
Assay: Binding affinity to recombinant human full length PKA-R2beta expressed in Escherichia coli BL21 DE3-RIL cells assessed as reduction in interaction with AKAP by fluorescence polarization analysis
Measurement: Kd = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 2040.61
Compound (SMILES): COc1ccc(Cc2nnc(SCC(=O)c3ccc(Cl)cc3)n2-c2ccc(C)cc2)cc1
InChIKey: ZMLMIYLWIHXHKO-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of human CDC25A using OMFP as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 463.99, ALogP 5.8, HBA 6, HBD 0, PSA 57.01, QED 0.24
Compound (SMILES): COC(=O)[C@]1(C)CCC[C@]2(C)c3cc4occc4cc3C[C@@H](O)[C@@H]12
InChIKey: DBLRELQFSMTLPI-RARDXLECSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08151
Assay: Inhibition of 100 nM SAG-stimulated Gli1 (unknown origin)-mediated transcriptional activity expressed in mouse Shh Light2 cells after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 15850 nM (pChEMBL 4.800000190734863)
Descriptors: MW 328.41, ALogP 3.59, HBA 4, HBD 1, PSA 59.67, QED 0.81
Compound (SMILES): Nc1ccc2[nH]c3nccc(NCc4cccc(Cl)c4)c3c2c1
InChIKey: KFUNCPOHWSAVSQ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant human GST-tagged IGF1R expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr) 4:1 as substrate after 60 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: Ki = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 322.8, ALogP 4.56, HBA 3, HBD 3, PSA 66.73, QED 0.48
Compound (SMILES): Cn1ncc2cc(CC(=O)Nc3cnn(Cc4ccc(F)c(F)c4)n3)ccc21
InChIKey: AXNHBUZCZYTXFH-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant Cav3.3 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 382.37, ALogP 2.67, HBA 6, HBD 1, PSA 77.63, QED 0.58
Compound (SMILES): CN(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2ccco2)cc1
InChIKey: COKSUAQUYUTOFS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activation of human PPARdelta LBD expressed in CHO-K1 cells by beta galactosidase enzyme fragment complement based fluorescence assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 421.49, ALogP 5.24, HBA 4, HBD 1, PSA 79.98, QED 0.43
Compound (SMILES): Nc1nc(N)c2cc(NCc3ccc(CCNC(=O)c4cccs4)cc3)ccc2n1
InChIKey: MDEUUGNJBMNJFX-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of Plasmodium falciparum DHFR using DHF as substrate preincubated for 15 mins followed DHF addition measured after 15 mins by spectrophotometric method
Measurement: IC50 = 84.1 nM (pChEMBL 7.079999923706055)
Descriptors: MW 418.53, ALogP 3.44, HBA 7, HBD 4, PSA 118.95, QED 0.37
Compound (SMILES): O=C(CCN1CCc2ccccc2C1C1CCCCC1)NO
InChIKey: BJEWAMKJPNGORT-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HDAC2 expressed in baculovirus infected Sf9 insect cells using Boc-L-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 35 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.42, ALogP 3.06, HBA 3, HBD 2, PSA 52.57, QED 0.66
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)nn2cc3c(cc12)C(C)CCCN3S(C)(=O)=O
InChIKey: MUYFPUCQPPQXAB-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b NS5B polymerase infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 430.51, ALogP 3.16, HBA 5, HBD 1, PSA 83.78, QED 0.69
Compound (SMILES): Cl.O=C(O)CN1CCC2(CC1)COc1cc(S(=O)(=O)Cc3c(Cl)cccc3Cl)ccc12
InChIKey: BVSDFSLUSVZODX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells assessed as increase in calcium flux by aequorin-derived luminescence assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 470.37, ALogP 3.78, HBA 5, HBD 1, PSA 83.91, QED 0.72
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3cn4c(-c5ccc(O)cc5)cnc4cn3)cc2)CC1
InChIKey: ZROBKNPXIOQRBD-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: In Vitro Kinase Assay: MNK1 and MNK2 inhibitor activity was determined using recombinant kinase domains expressed in E. coli. MNK1 and MNK2 were expressed as GST fusion proteins and the GST tag was removed using PreScission protease. After concentration to 10-15 mg/ml the proteins were flash frozen in liquid nitrogen and stored at −80° C. MNK1 and MNK2 were activated using recombinant ERK2 which was activated using a constitutively active mutant of MEK1, both ERK2 and MEK1 were expressed in E. coli as N-terminally his tagged proteins. Recombinant ERK2 was activated by incubating 11.3 μM of the kinase with 1 μM MEK1 and 100 μM ATP. This reaction mixture was then used immediately for the activation of the MNKs. The activation of the MNK1 was performed by incubating 5.0 μM of MNK1 with 0.3 μM of activated ERK2 and 500 μM ATP at 30° C. for 6 hours. The activation of MNK2 was performed by incubating 50 μM of MNK2 with 3.0 μM of activated ERK2 and 500 μM ATP at 30° C. for 2 hours. The activated MNKs were stored at −20° C. until required for assay.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 413.48, ALogP 3.16, HBA 6, HBD 1, PSA 73.97, QED 0.56
Compound (SMILES): CC(C)C[C@@H](N[C@H]1CC[C@H](n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1)C(=O)O
InChIKey: KUUPATHXUAIQFZ-XLGIIRLISA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human C-terminal FLT3 ITD mutant (571 to 993 residues) after 90 mins by mobility shift assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 513.64, ALogP 6.05, HBA 7, HBD 3, PSA 115.29, QED 0.25
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=[Se])Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: ONEFRVPFPAIKEO-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 734.4 nM (pChEMBL 6.130000114440918)
Descriptors: MW 422.29
Compound (SMILES): COc1ccc2c(c1)[nH]c(=O)n2C1CCN(Cc2ccccc2Cl)CC1
InChIKey: MNEHATVLXOIGJP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in human USOS-beta-arrestin-hMOR-PathHunter cells incubated for 90 mins by beta-arrestin-2 enzyme fragment complementation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.87, ALogP 3.83, HBA 4, HBD 1, PSA 50.26, QED 0.76
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)C
InChIKey: QZILTPDSORYTLI-YADAZJFLSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Displacement of N-Flu-DOT1L from MBP-tagged ENL (unknown origin) (489 to 559 residues) expressed in Escherichia coli BL21(DE3) measured after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 847.11, ALogP 1.21, HBA 9, HBD 6, PSA 226.66, QED 0.1
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CSCc2ccc(cc2)CSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)NNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GCKOBAMCWNVAHH-FTMHIQFLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in Wistar rat whole brain membranes after 45 mins by liquid scintillation counting method
Measurement: Ki = 1.61 nM (pChEMBL 8.789999961853027)
Descriptors: MW 1075.28
Compound (SMILES): CC1(C#N)CCN(c2c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc3ccsc23)CC1
InChIKey: GLYXYANMWHVHJW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 447.59, ALogP 2.14, HBA 7, HBD 0, PSA 97.61, QED 0.72
Compound (SMILES): Brc1nc2n(c1Br)C[C@@]1(CN3CCC1CC3)O2
InChIKey: MQBBQJBNXQVSMC-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5-HT3A receptor expressed in HEK293 cells assessed as inhibition of 5-HT-induced calcium flux preincubated for 30 mins prior to 5-HT addition by Fluo-4 AM dye based FLIPR assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 363.05, ALogP 2.26, HBA 4, HBD 0, PSA 30.29, QED 0.71
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)NC3(CC(=O)NO)CN(C(=O)C(C)(C)N(C)C)C3)cc2)c2ccccc2n1
InChIKey: CAWAGNVJSKTWIV-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: TR-FRET Assay: Activity of the compounds was investigated using TACE (ADAM17) isolated enzyme. The screening of ADAM17 inhibitors was performed with a profluorescent peptidic substrate (Mca-Pro-Leu-Ala-Gln-Ala-Val-Dpa-Arg-Ser-Ser-Ser-Arg-NH2) which contains a highly fluorescent 7-methoxycoumarin (Mca) group that is efficiently quenched by resonance energy transfer to the 2,4-dinitrophenyl group (Dpa). Mca fluorescence was quenched by the Dpa group until cleavage by ADAM17 at the Ala-Val bond separates the two moieties.The enzymatic reaction was performed in 384-well microplates with a final volume of 10 uL containing 1% DMSO. Recombinant Human ADAM17 catalytic domain (500 nM) was assayed with 40 uM of substrate and serial dilutions of tested inhibitors (from 10000 nM to 0.04 nM). After two hours of incubation at room temperature, the fluorescence was measured using a microplate reader (320/425 nm).
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 569.68, ALogP 2.22, HBA 8, HBD 3, PSA 141.17, QED 0.25
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@]2(OC)CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCc1cc3cc2ccc3cc1OC)C(=O)NS(=O)(=O)C1CC1
InChIKey: JLYHKCNVTQVIQC-PWVGCQFRSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV genotype 1a H77 NS3 protease infected in human HuH7 replicon cells assessed as reduction in viral replication after 4 days by luciferase reporter gene assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 724.88, ALogP 3.44, HBA 9, HBD 3, PSA 169.44, QED 0.35
Compound (SMILES): CN1C(=O)C(O)=C(C(=O)NCCCc2ccc(Cl)c(Cl)c2)C1C1CC1
InChIKey: QVZKDNBZHQDSIP-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase in human HT1080 cells using PED-A1 containing DMPG vesicles as substrate pretreated for 20 mins followed by substrate addition and measured every 20 secs for 10 mins by fluorescence assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 383.28, ALogP 3.1, HBA 3, HBD 2, PSA 69.64, QED 0.74
Compound (SMILES): COc1ccc(C(CN(C)C(=O)c2ccc(=O)[nH]c2)C(=O)Nc2ccc(C(C)(C)C)cc2)cc1
InChIKey: UUCKLFGVGCANNI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human Jurkat cells assessed as inhibition of transcriptional activity after overnight incubation by human IL-17 ROR response element driven-bright-glo luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.56, ALogP 4.18, HBA 4, HBD 2, PSA 91.5, QED 0.55
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: YFRHLEVQXDGTNW-WWGRLUKMSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) expressed in Escherichia coli using biotinylated peptide as substrate pretreated for 15 mins followed by substrate addition by Alphascreen assay
Measurement: IC50 = 466 nM (pChEMBL 6.329999923706055)
Descriptors: MW 1601.91
Compound (SMILES): COc1nn(-c2ccc(Oc3ccccc3)cc2C(F)(F)F)c(=O)o1
InChIKey: NPRKNQXQENXHBN-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human MAGL preincubated for 10 mins followed by 2-AG substrate addition after 10 mins by HPLC analysis
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 352.27, ALogP 3.65, HBA 6, HBD 0, PSA 66.49, QED 0.72
Compound (SMILES): Cn1cc(-c2ccc(=O)n(CCOc3ccnc4cc(OCCCC(=O)NO)ccc34)n2)cn1
InChIKey: VOGYTVHWTBDASE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length HDAC1 expressed in baculovirus infected Sf9 insect cells using biotinylated lysine 9 acetylated histone H3 (1 to 21 residues) as substrate incubated for 5 mins followed by substrate addition measured after 60 mins by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 464.48, ALogP 1.94, HBA 10, HBD 2, PSA 133.39, QED 0.21
Compound (SMILES): Cl.NCCc1ccc(-c2cccc(Cl)c2)cc1
InChIKey: QXRSJCMBHHLMNJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based spectrophotometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 231.73, ALogP 3.51, HBA 1, HBD 1, PSA 26.02, QED 0.86
Compound (SMILES): CNc1ncc2c(-c3ccc(OC)cc3)nn(CC3OCCO3)c2n1
InChIKey: HCOCLLJWSDTXOM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wild-type human partial length RET (E713 to D1014 residues) expressed in bacterial expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 341.37, ALogP 1.92, HBA 8, HBD 1, PSA 83.32, QED 0.76
Compound (SMILES): COc1cc(-c2n[nH]c3ccc(NC(=O)[C@]4(SC)CCN(CC(=O)N5CC=C(c6ccc(-c7ncn(C)n7)cc6)CC5)C4)cc23)ccn1
InChIKey: PHKCGAPUNRYERA-DHUJRADRSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using peptide substrate measured after 45 mins by IMAP assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 663.81, ALogP 4.49, HBA 10, HBD 2, PSA 134.16, QED 0.23
Compound (SMILES): c1cnc2c(c1)CC[C@@H]1CNCCN21
InChIKey: NDVQTLLBHWRZQL-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant 5-HT2B receptor (unknown origin) expressed in HEK293 cells assessed as increase in [3H]-inositol phosphate accumulation by scintillation counting method
Measurement: EC50 = 61.2 nM (pChEMBL 7.210000038146973)
Descriptors: MW 189.26, ALogP 0.81, HBA 3, HBD 1, PSA 28.16, QED 0.65
Compound (SMILES): CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CN)C2)c1
InChIKey: XSLPETVYZIAHCY-XJQHNOHDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of trypsin-activated recombinant human Fc-tagged renin expressed in BacMam virus infected HEK-F cells using Arg-Glu-Lys(5-Fam)-Ile-His-Pro-Phe-His-Leu-Val-IleHis-Thr-Lys(5,6 Tamra)-Arg-CONH2 as substrate measured after 2 hrs
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 485.6, ALogP 3.58, HBA 5, HBD 3, PSA 104.89, QED 0.47
Compound (SMILES): CC(C)(C)c1ccc(C(=O)/C(C#N)=N/Nc2cc(F)cc(Cl)c2)cc1
InChIKey: MAHPDBCCMYWFGL-JJIBRWJFSA-N
Target: Rap guanine nucleotide exchange factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95398
Assay: Antagonist activity at recombinant full length EPAC1 (unknown origin) assessed as inhibition of cAMP-mediated Rap1b-BODIPY GDP nucleotide exchange activity
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 357.82, ALogP 4.95, HBA 4, HBD 1, PSA 65.25, QED 0.48
Compound (SMILES): CC(=O)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nc3[nH]ccc23)ccn1
InChIKey: HCZOMSNBQCWQJO-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbetaR1 in human primary T-cells assessed as TGFbeta-stimulated PSMAD phosphorylation preincubated for 1 hr followed by TGFbeta addition measured after 90 mins by Alpha screen assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 413.36, ALogP 4.14, HBA 6, HBD 3, PSA 108.48, QED 0.46
Compound (SMILES): Cc1c(C(=O)NC(CO)Cc2ccccc2)[nH]c2ccc(Cl)cc12
InChIKey: MJOHDUGXCLBUJB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Mus musculus
UniProt: P28028
Assay: Inhibition of mouse full-length GST-tagged BRAF V600E mutant using recombinant human full length N-terminal His-tagged MEK1 as substrate preincubated for 60 mins followed by substrate addition and measured after 25 mins by ELISA
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 342.83, ALogP 3.46, HBA 2, HBD 3, PSA 65.12, QED 0.66
Compound (SMILES): CS(=O)(=O)c1ccccc1CCCNCCOc1cc(F)ccc1Cl
InChIKey: UUUZVUUYCUVGRF-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of 7-methoxy-[3H]-prazosin from human alpha1A-adrenoreceptor expressed in CHOK1 cell membranes after 60 mins by TopCount liquid scintillation counting method
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 385.89, ALogP 3.48, HBA 4, HBD 1, PSA 55.4, QED 0.67
Compound (SMILES): COC(=O)CNC(=O)c1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIKey: FCILROPLXCPNKY-RUCARUNLSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in baculovirus-infected High Five cells S9 fraction using OMP substrate by fluorescence based assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 509.48, ALogP 4, HBA 6, HBD 3, PSA 114.99, QED 0.46
Compound (SMILES): CC(=O)Nc1ccc(/C=C/C(=O)N2CCC(c3ccccc3)C2)cn1
InChIKey: FYJBWZGKTKRUOL-CSKARUKUSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Competitive inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH after 10 mins by fluorescence assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 335.41, ALogP 3.07, HBA 3, HBD 1, PSA 62.3, QED 0.87
Compound (SMILES): O=C([C@H]1CCCCN1Cc1cc(Cl)ccc1Cl)N1CCN(C2CC2)c2ccccc21
InChIKey: ZMUHSHIXPFSFMB-HSZRJFAPSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 444.41, ALogP 5.36, HBA 3, HBD 0, PSA 26.79, QED 0.64
Compound (SMILES): Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2nn(CC3COC3)cc2c1=O
InChIKey: LJOVPCLFJXMWSS-UHFFFAOYSA-N
Target: Retinal dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94788
Assay: Inhibition of human recombinant ALDH1A2 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 436.51, ALogP 3.97, HBA 7, HBD 0, PSA 61.94, QED 0.34
Compound (SMILES): CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)C3CCNC3)C2)c1
InChIKey: OXDIFELKPGOSBU-OLYGOTPTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma using angiotensinogen as substrate measured for 90 mins by [125I]-angiotensin based radioimmunoassay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 525.67, ALogP 4.23, HBA 5, HBD 3, PSA 90.9, QED 0.43
Compound (SMILES): COc1ccc(O[C@@H]2O[C@H](COC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@@H](O[C@@H]3O[C@H](CO[SH+]([O-])(O)O)[C@@H](O[SH+]([O-])(O)O)[C@H](O[C@@H]4O[C@H](COC(=O)C(C)(C)C)[C@@H](O[C@@H]5O[C@H](CO[SH+]([O-])(O)O)[C@@H](O[SH+]([O-])(O)O)[C@H](OC(=O)CCC(C)=O)[C@H]5N5C(=O)c6ccccc6C5=O)[C@H](OCc5ccccc5)[C@H]4OC(=O)c4ccccc4)[C@H]3N3C(=O)c4ccccc4C3=O)[C@H](OCc3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1
InChIKey: GKPBZMLLCAKJJT-WFKQDIOISA-N
Target: Midkine (SINGLE PROTEIN), Homo sapiens
UniProt: P21741
Assay: Inhibition of fluorescein labelled heparin-like hexasaccharide probe binding to recombinant human midkine after 5 mins by fluorescence polarization assay
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 2404.05
Compound (SMILES): O=c1c2ccc(Cl)cc2oc2cc(Cn3ccnc3)ccc12
InChIKey: YKRQAYKUTPQBCM-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate after 6 hrs by HPTLC analysis
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 310.74, ALogP 3.84, HBA 4, HBD 0, PSA 48.03, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)Nc2ccc(F)cc2)cc1
InChIKey: VUDOFEJVAFMLEC-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 4797 nM (pChEMBL 5.320000171661377)
Descriptors: MW 325.39, ALogP 2.28, HBA 3, HBD 3, PSA 84.22, QED 0.75
Compound (SMILES): C[C@H](N[C@H]1CC[C@@H](n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1)C(=O)O
InChIKey: POLFXOSYBGYACO-YSIASYRMSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human C-terminal FLT3 ITD mutant (571 to 993 residues) after 90 mins by mobility shift assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 471.56, ALogP 5.02, HBA 7, HBD 3, PSA 115.29, QED 0.35
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2-c2ccc(C3(C#N)CC3)cc2F)CC1
InChIKey: WJAYYLKWGSEYCZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 496.54, ALogP 3.45, HBA 5, HBD 0, PSA 94.37, QED 0.55
Compound (SMILES): CN1c2cc(-c3cn[nH]c3)sc2C(=O)NC1(C)C
InChIKey: VNTUKFJCXSQELD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK1 (1 to 477 residues) expressed in baculovirus expression system using biotin-STK substrate-2 as substrate preincubated for 5 mins followed by ATP addition after 2 hrs by TR-FRET assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 262.34, ALogP 2.05, HBA 4, HBD 2, PSA 61.02, QED 0.83
Compound (SMILES): CN(CCO)c1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CCC(C)(C)C4)CC3)cc2)cc1S(=O)(=O)C(F)(F)F
InChIKey: TWKORLJDKSOXSD-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bad-derived peptide from Bcl-XL (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 783.34, ALogP 5.97, HBA 9, HBD 2, PSA 127.33, QED 0.24
Compound (SMILES): COc1ccccc1-c1nc(C)c(COc2ccc(C(=O)O)cc2)o1
InChIKey: MFBJHAACEMGJFK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of CMV-fused PPARdelta-LBD-GAL4-DBD (unknown origin) expressed in HEK293T cells by luciferase reporter gene assay
Measurement: EC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 339.35, ALogP 3.94, HBA 5, HBD 1, PSA 81.79, QED 0.73
Compound (SMILES): O=c1[nH]c2c(Cl)cc(Cl)cc2n1C1CCN(Cc2ccc(Br)cc2F)CC1
InChIKey: LXWGCVJFXYZCAA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in human USOS-beta-arrestin-hMOR-PathHunter cells incubated for 90 mins by beta-arrestin-2 enzyme fragment complementation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.17, ALogP 5.38, HBA 3, HBD 1, PSA 41.03, QED 0.56
Compound (SMILES): C[C@H]1CN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](Cc2ccc(Cl)cc2)CN1CC(=O)N(C)C
InChIKey: VLVQVWXVBSZXLL-JXFKEZNVSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D7Q1
Assay: Inhibition of mouse CHIT1 using 4-methylumbelliferyl beta-D-N,N',N'' triacetylchitotrioside as substrate measured after 60 mins by fluorometric method
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 475.04, ALogP 1.71, HBA 7, HBD 2, PSA 97.62, QED 0.66
Compound (SMILES): Fc1ccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3cccnc3)nc2c1F
InChIKey: FWYBLPRYUIUDDL-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1epsilon expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 463.45, ALogP 2.81, HBA 9, HBD 2, PSA 109.67, QED 0.41
Compound (SMILES): CC(C)NC(=O)N[C@H]1CC[C@@H](Nc2nc(NC(C)C)nc3ccc(-c4cccc(F)c4)cc23)CC1
InChIKey: PMQDQOHCXXWAQC-SZPZYZBQSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Agonist activity at human NPR-A expressed in CHO cells assessed as increase in cGMP accumulation after 30 mins by radioimmunoassay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 478.62, ALogP 5.69, HBA 5, HBD 4, PSA 90.97, QED 0.35
Compound (SMILES): CC(=O)N1c2ccccc2N(Cc2cc(C)ccc2C(=O)O)CC1C1CC1
InChIKey: UCGRJRJGPPILBF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of (+)-JQ1 from 6H-Thr BRD4 Y97A mutant BD2 (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 364.45, ALogP 3.84, HBA 3, HBD 1, PSA 60.85, QED 0.9
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](C)N)C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: WCEAINQCXPGEMW-ZMTHPLQNSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at UT receptor in Sprague-Dawley rat thoracic aortic ring assessed as reduction in URP-induced contraction by measuring pEC50 for human urotensin-2-induced contraction at 1 uM pre-incubated for 30 mins before urotensin-2 stimulation (Rvb = 8.16 +/- 0.08 No_unit)
Measurement: EC50 = 2.754 nM (pChEMBL 8.5600004196167)
Descriptors: MW 1093.34
Compound (SMILES): c1ccc(CNc2nc(Nc3ccc(CN4CCOCC4)cc3)c3ncn(C4CCCC4)c3n2)cc1
InChIKey: DRHOTIFDKPIRCT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST/His6-fused recombinant wild type human FLT3 (R571 to S993 residues) expressed in Sf9 insect cells using poly (Ala,Glu,Lys,Tyr) 6:2:5:1 hydrobromide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 483.62, ALogP 5.13, HBA 8, HBD 2, PSA 80.13, QED 0.36
Compound (SMILES): O=C(NCCN1CCN(c2cccc(Cl)c2)CC1)c1ccccn1
InChIKey: PZCONZGXTHUPEL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from serotonin 5-HT2A receptor in Sprague-Dawley rat brain cortex homogenates incubated for 15 mins by liquid scintillation spectrometry
Measurement: Ki = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 344.85, ALogP 2.29, HBA 4, HBD 1, PSA 48.47, QED 0.9
Compound (SMILES): CC[C@@](C)(NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]1CCCN1C(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: NJZOKHKJUMWLNQ-HDDGNBPUSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human neuropeptide Y2 receptor expressed in CHO cell membranes incubated for 60 mins by TopCount based method
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 1796.16
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(OC2OCCNC2c2cccc(C(F)(F)F)c2)cc1F
InChIKey: LYMPFPNZOWWYPE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in channel current at -60 mV holding potential after 600 secs by barracuda automated electrophysiology method
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 522.48, ALogP 3.7, HBA 8, HBD 2, PSA 102.44, QED 0.48
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc21
InChIKey: VCMYLRPKPWPXLZ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR in human HepG2 cells by receptor transactivation assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 471.39, ALogP 4.84, HBA 3, HBD 1, PSA 57.61, QED 0.65
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2cccc(-c3nc(N)nc(Nc4ccc(N5CCOCC5)cc4)n3)c2CO)cc1
InChIKey: ZNUUGGRSZVOSFU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal DYKDDDDK tagged biotinylated unactivated human recombinant BTK using FITC-labeled Srctide peptide substrate by by mobility shift assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 540.63, ALogP 3.51, HBA 10, HBD 4, PSA 141.76, QED 0.26
Compound (SMILES): Cl.Nc1ccc(OCc2cccc(C(F)(F)F)c2)cc1
InChIKey: WOQPCQNUGJOBRK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using benzylamine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based spectrophotometric assay
Measurement: IC50 = 1507 nM (pChEMBL 5.820000171661377)
Descriptors: MW 267.25, ALogP 3.87, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): Cn1c(C(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cnc1SCc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl
InChIKey: JGRIISYJRVZVCD-OXMBMXHISA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 781.78, ALogP 2.08, HBA 13, HBD 6, PSA 174.86, QED 0.13
Compound (SMILES): CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)NCCN)C2)c1
InChIKey: HCLJRDWLGZOWIM-WZOMIXFGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma using angiotensinogen as substrate measured for 90 mins by [125I]-angiotensin based radioimmunoassay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 514.64, ALogP 3.76, HBA 5, HBD 4, PSA 116.92, QED 0.36
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3ccccc3)n2CCCC(=O)N/N=C/c2ccc(O)c(O)c2O)n(C)c1=O
InChIKey: CIAIMTAKVSGUFH-RWPZCVJISA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human GST-tagged PDE7A expressed in baculovirus infected Sf9 insect cells using cAMP as substrate after 10 mins by PDE-Glo Phosphodiesterase Assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 535.56, ALogP 1.14, HBA 12, HBD 5, PSA 176, QED 0.11
Compound (SMILES): COc1ccccc1C1CCN(C(=O)Cc2ccccc2F)C1
InChIKey: GCWSGIASPQOXFB-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Competitive inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH after 10 mins by fluorescence assay
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 313.37, ALogP 3.39, HBA 2, HBD 0, PSA 29.54, QED 0.87
Compound (SMILES): CCCCCCn1cnc2c(Nc3cc(OC)cc(OC)c3)nc(N[C@H]3CC[C@H](N)CC3)nc21
InChIKey: BORSNSYPCDXWBZ-IYARVYRRSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of recombinant human N-terminal GST-His6 tagged PDGFRalpha (Q551 to L1089 residues) expressed in Sf9 insect cells using poly(Ala,Glu,Lys,Tyr)6:2:5:1 hydrobromide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 1412 nM (pChEMBL 5.849999904632568)
Descriptors: MW 467.62, ALogP 4.85, HBA 9, HBD 3, PSA 112.14, QED 0.34