lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)O
InChIKey: YUUIEAQTTXVRFZ-BIRWCAQUSA-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 > 206 nM (pChEMBL 6.685999870300293)
Descriptors: MW 3726.38
Compound (SMILES): CC(=O)N1CCc2nc(N3CCC(C(=O)c4cc(Cl)ccc4F)CC3)c(NC(C)C)nc2C1.O=C(O)C(F)(F)F
InChIKey: VHHMHWOLINTAEF-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Perkin Elmer Lance HTRF Ultrac-AMP assay
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 473.98, ALogP 4.09, HBA 6, HBD 1, PSA 78.43, QED 0.66
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccnn2)cc1
InChIKey: LDNFXUMUXHIAOK-NRFANRHFSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of USP30 (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 481.58, ALogP 2.53, HBA 6, HBD 3, PSA 130.15, QED 0.45
Compound (SMILES): Cn1c(Sc2ccc(C(=O)NO)cc2)nnc1-c1cccs1
InChIKey: GURICKSYAGJIOY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 insect cells pretreated with compound followed by Fluor de Lys deacetylase substrate addition by fluorescence method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 332.41, ALogP 2.81, HBA 7, HBD 2, PSA 80.04, QED 0.57
Compound (SMILES): O=C(Cc1ccccc1[N+](=O)[O-])Nc1ccc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2F)cc1
InChIKey: MNVXADPCMINSEC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-fused RORgamma LBD (unknown origin) expressed in 293T cells measured after 24 hrs by dual-luciferase reporter gene assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 516.37, ALogP 5.89, HBA 4, HBD 2, PSA 92.47, QED 0.24
Compound (SMILES): NC(=O)c1cc(-c2cn(CCC(F)F)c3cc(CO)ccc23)ccc1N
InChIKey: UBHIXHPJKNMYLE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 359.38, ALogP 3.14, HBA 4, HBD 3, PSA 94.27, QED 0.59
Compound (SMILES): CN1C[C@H](NC(=O)c2ccc3nc(C(O)(c4ccccc4)c4ccccc4)n(C)c3c2)CCC1=O
InChIKey: PYJVKKCSZPEEPQ-JOCHJYFZSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 468.56, ALogP 3.21, HBA 5, HBD 2, PSA 87.46, QED 0.47
Compound (SMILES): Cl.NCc1cc(=O)c2ccc(Br)cc2o1
InChIKey: XUWZXLMWGIOVTL-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity in presence of 1,5-Diaminopentane incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 254.08, ALogP 2.01, HBA 3, HBD 1, PSA 56.23, QED 0.85
Compound (SMILES): Br.N#Cc1ccccc1-c1ccc(CN2C3=NCCCCN3c3ccccc32)cc1
InChIKey: ZPLDATDRGRLRNA-UHFFFAOYSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13131
Assay: Activation of C-terminal His tagged human recombinant full length AMPK alpha1/beta1/gamma1 expressed in baculovirus infected Sf9 cells using SAMS peptide as substrate incubated for 60 mins by ADP-Glo luminescence assay
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 378.48, ALogP 5.2, HBA 4, HBD 0, PSA 42.63, QED 0.63
Compound (SMILES): C[C@@H]1CCCOc2ccccc2C(=O)Nc2cccc(n2)-c2nncn21
InChIKey: LZTAURWQYWWPLU-CYBMUJFWSA-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 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 349.39, ALogP 3.33, HBA 6, HBD 1, PSA 81.93, QED 0.67
Compound (SMILES): COc1ccc(-c2c(Nc3cscn3)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: MTXSDSDPTFMQPM-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 491.58, ALogP 6.23, HBA 7, HBD 2, PSA 84.31, QED 0.29
Compound (SMILES): Cl.NCc1cc(Oc2cccc(C(=O)NCC3(O)CCC3)c2)nc(C(F)(F)F)c1
InChIKey: FCDSTIHYOCELSI-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 395.38, ALogP 3, HBA 5, HBD 3, PSA 97.47, QED 0.7
Compound (SMILES): Cc1cccc(C)c1C(=O)N[C@@H](CNC(=O)CO[C@@H]1C[C@@H](CNc2ccccn2)N(C(=O)OCc2ccccc2)C1)C(=O)O
InChIKey: OCKIBMLBQFKAFT-NXCFDTQHSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of fibronectin binding to human integrin alpha5beta1 extracellular domain incubated for 1 hr by competitive ELISA
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 603.68, ALogP 2.91, HBA 8, HBD 4, PSA 159.19, QED 0.23
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: TYZLYKBHRIVQGW-QKBRBXAUSA-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 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 1842.1
Compound (SMILES): CC(C(=O)O)n1cnc2ccccc2c1=O
InChIKey: AOIOGRLXASIYJK-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P45974
Assay: Binding affinity to N-terminal Avitag-fused His6-tagged USP5 ZnF-UBD (unknown origin) (171 to 290 residues) labelled with 5-fluorotryptophan expressed in BL21 (DE3) Codon Plus RIL Escherichia coli incubated for 35 to 60 secs by SPR analysis
Measurement: Kd = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 218.21, ALogP 1.04, HBA 4, HBD 1, PSA 72.19, QED 0.82
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(=O)N[C@H]1CN(c2cccc(F)c2)C1=O)c1ccc(OCc2ccccc2)cc1
InChIKey: WFEFNXVZAXQEFS-MYOMABOUSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus NS2B-NS3 protease using 2-Abz-Nle-Lys-Arg-Arg-Ser-(3-NO2)-Tyr-NH2 FRET substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by fluorimetric analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 807.93, ALogP 2.77, HBA 8, HBD 8, PSA 233.86, QED 0.03
Compound (SMILES): CCC(=O)Nc1cccc(CNc2cc(Nc3ccc(N4CCN(C)CC4)cc3)ncn2)c1
InChIKey: OKOFNAIJYNKITM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and further incubated for 30 mins and subsequently measured after 1 hr by HTRF assay
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 445.57, ALogP 3.93, HBA 7, HBD 3, PSA 85.42, QED 0.48
Compound (SMILES): O=C(NCc1ncc(C(F)(F)F)cc1Cl)c1ccc2c(c1)C1(CCS(=O)(=O)CC1)[C@H](C1CC1)N2S(=O)(=O)c1ccc(F)cc1
InChIKey: PZGSYNNVPNLHQG-SANMLTNESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in CHO-K1 cells assessed as inhibition of buserelin-induced response preincubated for 20 mins followed by buserelin addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 672.12, ALogP 5.26, HBA 6, HBD 1, PSA 113.51, QED 0.36
Compound (SMILES): Cc1cc2cc(n1)-c1cnn(C)c1OCCC[C@@H](C)CN1/C(=N/C2=O)Nc2ccc(CN3CCN(C)CC3)cc21
InChIKey: AIQBYZOTCIQTGW-HXUWFJFHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01279
Assay: Inhibition of wild type EGFR in mouse BAF3 cells assessed as reduction in cell proliferation incubated for 72 hrs by Celltiter-Glo luminescent cell viability assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 542.69, ALogP 3.77, HBA 9, HBD 1, PSA 91.12, QED 0.52
Compound (SMILES): O=S(=O)(Cc1ccccc1)Nc1ccc2[nH]ccc2c1
InChIKey: YGQFJOZAVCYQDQ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase preincubated for 10 mins followed by substrate and beta-NADP+ addition and measured for 60 mins by fluorimetric assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 286.36, ALogP 3.11, HBA 2, HBD 2, PSA 61.96, QED 0.77
Compound (SMILES): Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(CNc2ccc(OCC(=O)O)c(F)c2)c1
InChIKey: RPZVGUSFOZNYRM-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at FFA1 receptor (unknown origin) stably expressed in CHO cells assessed as increase in calcium flux by Fluo4-AM based FLIPR assay
Measurement: EC50 = 59.8 nM (pChEMBL 7.21999979019165)
Descriptors: MW 515.6, ALogP 5, HBA 6, HBD 2, PSA 101.93, QED 0.33
Compound (SMILES): NC(=S)c1cccc(-c2cn(C3CCOCC3)c3cc(-c4ccn[nH]4)ccc23)c1
InChIKey: UNVIOHCVVDGXKO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 402.52, ALogP 4.68, HBA 4, HBD 2, PSA 68.86, QED 0.49
Compound (SMILES): Cc1c(C(=O)N2CC3[C@@H](C2)CN3C(=O)OC(C)(C)C)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: KWNWRIVERQRMKC-KNVGNIICSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 439.48, ALogP 1.21, HBA 8, HBD 1, PSA 117.83, QED 0.64
Compound (SMILES): O=C(c1ccc(Cl)c(C(F)(F)F)c1)N1CCC(n2ccc3cc(OS(=O)(=O)c4cccc5cnccc45)ccc32)CC1
InChIKey: NMLSIYIDVYHJMB-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced EtBr uptake measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 614.05, ALogP 7.11, HBA 6, HBD 0, PSA 81.5, QED 0.2
Compound (SMILES): C(=N/C1CCN(Cc2ccccc2)CC1)\c1ccccc1
InChIKey: VVQPLYAHXAZPHF-HMMYKYKNSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum butyrylcholinesterase using BTCI as substrate pre-incubated for 10 mins followed by substrate addition and measured for 6 mins by Ellman's method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 278.4, ALogP 3.77, HBA 2, HBD 0, PSA 15.6, QED 0.78
Compound (SMILES): COc1ccccc1/C=C1\NC(=S)N(/C=C2/C(=O)Oc3ccccc3C2=O)C1=O
InChIKey: UXRHZFZZJMBGMU-ZSCLYWQPSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of N-terminal 6x-His-tagged recombinant human SOS1 catalytic domain (residues 564 to 1049 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in 50 nM SOS1-mediated GDP/GTP nucleotide exchange upon 2 uM N-terminal-GST-tagged H-Ras (1 to 166 residues) by BODIPY-FL-GDP dissociation assay
Measurement: IC50 = 53200 nM (pChEMBL 4.269999980926514)
Descriptors: MW 406.42, ALogP 2.44, HBA 6, HBD 1, PSA 84.94, QED 0.28
Compound (SMILES): CNc1cc(O[C@@H](C)c2ccccc2)nc(N)n1
InChIKey: GDGIEMSFAOCJON-VIFPVBQESA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for 15 mins followed by substrate addition and measured after 3 hrs by PPiLight Inorganic Pyrophosphate assay kit method
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 244.3, ALogP 2.24, HBA 5, HBD 2, PSA 73.06, QED 0.86
Compound (SMILES): Cc1nn(CCCC(F)(F)F)nc1-c1ncnc2[nH]ccc12
InChIKey: GAPKEGFKKBWQLO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 using GEEPLYWSFPAKKK as substrate measured after 40 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 310.28, ALogP 2.87, HBA 5, HBD 1, PSA 72.28, QED 0.8
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1NC(=O)Cn1cc(C(F)(F)F)nc1C
InChIKey: ZDCBSMGNORWPAE-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 485.47, ALogP 3.66, HBA 8, HBD 2, PSA 112.88, QED 0.45
Compound (SMILES): CO[C@H]1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3nc(N)n[nH]3)CC2)C1
InChIKey: CWVKUWZSIMMEOV-IRXDYDNUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: ERG Channel Binding Assay: Fluorescence polarization assay based on the principle of fluorescence polarization where a red-shifted fluorescent tracer is displaced from the hERG channel by compounds that bind to the channel was used to establish the binding of the compounds to hERG channel. Briefly, the compounds in serial dilutions were incubated with a membrane fraction containing hERG channel protein and a high-affinity red fluorescent hERG channel ligand in black 384-well plate. The reaction was incubated for 4 h at room temperature followed by the measurement of the fluorescence polarization using Tecan Spark multimode plate reader at excitation wavelength of 535 nm and emission wavelength 590 nm. The IC50 values were calculated using GraphPad Prism.
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 390.92, ALogP 2.34, HBA 6, HBD 2, PSA 83.3, QED 0.81
Compound (SMILES): C#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2OC)C(=O)CC)cc1
InChIKey: POZDIBAOOVIBRF-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells assessed as inhibition of LPS and ATP-induced IL-1beta production pre-stimulated with LPS for 4.5 hrs before compound addition with ATP for 30 mins by ELISA
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 448.97, ALogP 3.24, HBA 4, HBD 1, PSA 75.71, QED 0.57
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCc3c(sc4ncnc(Nc5ccc(F)cc5Br)c34)C2)cc1
InChIKey: FZKZXZJKQAEBJM-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of human MNK1 using CREBtide substrate by gamma-[32P]-ATP competitive inhibition assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 549.45, ALogP 5.09, HBA 7, HBD 1, PSA 84.42, QED 0.37
Compound (SMILES): COC1CCN(C(=O)CN(c2cc(C#CC(C)(C)C)sc2C(=O)O)C(=O)[C@H]2CC[C@H](C)CC2)CC1
InChIKey: ZYJSYUNHIIKVNB-WGSAOQKQSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Allosteric inhibition of HCV genotype 1b NS5A infected in human l389lucubi- neo/NS3-375.1-containing Huh7ET cells assessed as RNA replication/translation after 4 days by luciferase reporter gene assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 502.68, ALogP 4.64, HBA 5, HBD 1, PSA 87.15, QED 0.57
Compound (SMILES): O=C(O)c1cc(C(=O)O)c(C(=O)N(Cc2cccc(Oc3ccccc3)c2)[C@@H]2CCCc3ccccc32)cc1C(=O)O
InChIKey: VQGBOYBIENNKMI-GDLZYMKVSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2/3 expressed in human1321N1 cells assessed as inhibition of alpha,beta-methylene-ATP-stimulated Ca2+ influx preincubated for 3 mins followed by alpha,beta-methylene-ATP addition measured after 3 mins by Fluo-4 assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 565.58, ALogP 6.29, HBA 5, HBD 3, PSA 141.44, QED 0.21
Compound (SMILES): Cc1n[nH]c2ccnc(N3CCOCC3)c12
InChIKey: JERUZLPFVBXVJO-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant catalytic domain (970 to 2527 residues) expressed in baculovirus expression system by radiometric assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 218.26, ALogP 1.1, HBA 4, HBD 1, PSA 54.04, QED 0.78
Compound (SMILES): Br.COc1cc(OC)c(-c2cn3ccc(N4CCCCC4)cc3n2)cc1Cl
InChIKey: YFZZOISLIQXGIZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 371.87, ALogP 4.66, HBA 5, HBD 0, PSA 39, QED 0.67
Compound (SMILES): O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(N2CCC(c3nnc(NC(=O)Cc4ccccn4)s3)CC2)cn1
InChIKey: VTQHLDLAPYBBRS-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: D3Z7P3
Assay: Inhibition of mouse kidney glutaminase assessed as ammonia formation at 0.1 uM using glutamine as substrate by Nessler's reagent based assay relative to control
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 597.62, ALogP 4.97, HBA 9, HBD 2, PSA 122.23, QED 0.28
Compound (SMILES): O=c1[nH]c(-n2cc(OC3CCCC3)cn2)nc2c1CCC2
InChIKey: GJCCGMKWOXKTEI-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 286.34, ALogP 1.77, HBA 5, HBD 1, PSA 72.8, QED 0.93
Compound (SMILES): C=CC(=O)N1CCN(c2cc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)ccc2F)CC1
InChIKey: ZVUGNELWLPAZQJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human N-terminal His-tagged JAK3 (795 to 1124 residues) expressed in baculovirus expression system in presence of 6 uM ATP by HTRF assay
Measurement: IC50 = 873 nM (pChEMBL 6.059999942779541)
Descriptors: MW 444.47, ALogP 2.71, HBA 4, HBD 2, PSA 85.51, QED 0.48
Compound (SMILES): Cn1c(-c2cnc(N3CCOCC3)nc2)c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc21
InChIKey: SNJXDEQKKQKJQY-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 at -60 mV holding potential by cell-based manual patch clamp electrophysiology method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 523.66, ALogP 3.74, HBA 8, HBD 1, PSA 106.42, QED 0.52
Compound (SMILES): O=S(=O)(NCCNCCc1ccc(-c2cccnc2)cc1)c1cccc2cnccc12
InChIKey: WSIKRQWUOAHLHX-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human N-terminal GST/His6-fused FLT3 ITD mutant (R571 to S993 residues) expressed in Sf9 insect cells assessed as residual activity using ULightTM-TK peptide as substrate incubated for 90 mins under dark condition by FRET assay
Measurement: IC50 = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 432.55, ALogP 3.41, HBA 5, HBD 2, PSA 83.98, QED 0.4
Compound (SMILES): Cc1c(C(=O)N2CCC2c2ccnc(F)c2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: UHFATOJJQKBACB-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 393.38, ALogP 1.64, HBA 7, HBD 1, PSA 101.18, QED 0.53
Compound (SMILES): O=c1ccc2cc(/N=C/c3ccccc3)ccc2o1
InChIKey: JGGXMRCFUJMMJT-GZTJUZNOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 114.4 nM (pChEMBL 6.940000057220459)
Descriptors: MW 249.27, ALogP 3.54, HBA 3, HBD 0, PSA 42.57, QED 0.51
Compound (SMILES): CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2S1(=O)=O
InChIKey: KWGTXAZLFBSTGA-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full-length N-terminal His6-tagged human IRAK4 expressed in baculovirus expression system using H-KKARFSRFAGSSPSQSSMVAR peptide as substrate after 90 mins by fluorescence polarisation assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 428.47, ALogP 0.95, HBA 8, HBD 1, PSA 109.14, QED 0.66
Compound (SMILES): Cc1cc2c(cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)C4CCOC4=O)cc3)n2C)c(F)c1F
InChIKey: LINASRGKZSPBOX-BSOCMFCZSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 500 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 476.5, ALogP 3.35, HBA 6, HBD 1, PSA 94.47, QED 0.57
Compound (SMILES): C[C@H]1CCN(S(=O)(=O)c2cc(NC(=O)Cn3nnc4c3CCN(CC(F)(F)F)C4)ccc2Br)C1
InChIKey: UKUONIURRUCQRP-ZDUSSCGKSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of Alexa Fluor 488-labeled ligand from FLAG-6His-Tev-fused ATAD2 (981 to 1121 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 565.42, ALogP 2.63, HBA 7, HBD 1, PSA 100.43, QED 0.58
Compound (SMILES): CCN(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)c2)s1
InChIKey: FBXXYDIEIUSAGV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 442.57, ALogP 2.99, HBA 6, HBD 2, PSA 105.39, QED 0.63
Compound (SMILES): CC(=O)Oc1c(C(C)C)cc2c(c1OC(C)=O)-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: KFEHEEITVOEJOF-HXUWFJFHSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at C-terminal RLuc8-fused D1R (unknown origin) transfected in human HEK293T cells co-expressing N-terminal Venus-tagged beta-arrestin2 assessed as increase in beta-arrestin2 recruitment measured after 5 mins in presence of coelenterazine H by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.48, ALogP 4.41, HBA 5, HBD 0, PSA 55.84, QED 0.57
Compound (SMILES): COc1cc(OC)c(C(=O)/C=C/c2cccc(N3CCN(C(=O)OC(C)(C)C)CC3)c2)c(O)c1CC=C(C)C
InChIKey: WTACYPJKTWYNSJ-WYMLVPIESA-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 = 20070 nM (pChEMBL 4.699999809265137)
Descriptors: MW 536.67, ALogP 5.87, HBA 7, HBD 1, PSA 88.54, QED 0.26
Compound (SMILES): Cc1c(C(=O)N2CCC(n3cncn3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: DIOXAPSDCCRFQJ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 393.41, ALogP 0.59, HBA 9, HBD 1, PSA 119, QED 0.54
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3cc(C)cc(C)c3)n2)cc1
InChIKey: YFQHYNFHVXVPEC-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDHA assessed as conversion of pyruvate to lactate measuring disappearance of NADH after 10 mins by fluorescence assay
Measurement: IC50 = 6590 nM (pChEMBL 5.179999828338623)
Descriptors: MW 479.61, ALogP 6.64, HBA 5, HBD 1, PSA 75.01, QED 0.3
Compound (SMILES): Cc1ccc2c(c1)CCc1c([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4[C@H](C)F)n3)ncn1-2
InChIKey: JHAHIJMQOMFIBB-YZVOILCLSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human C-terminal His8-tagged IDH1 R132H mutant expressed in Escherichia coli BL21 assessed as reduction in NADPH consumption using alpha-ketoglutarate as substrate preincubated for 60 mins followed by substrate addition measured for 60 mins in presence of NADPH by diaphorase/resazurin-based assay
Measurement: IC50 = 42.7 nM (pChEMBL 7.369999885559082)
Descriptors: MW 436.49, ALogP 3.93, HBA 7, HBD 1, PSA 85.17, QED 0.65
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)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](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: UGGCJABZSIKEOY-MZDXFBEFSA-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 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 1668.84
Compound (SMILES): Cc1ccc(-n2nnnc2-c2ccc3c(c2)N(C2CCCC2)C(C)C(=O)N3C)cc1
InChIKey: WBDWZZQCGGSYBS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Fluorescence Polarization Assay: Expression and purification of the BRD4(I) recognition domain: colonies of newly transformed plasmid DNA from E. coli BL21(DE3)-condon plus-RIL cells were cultivated in 50 mL of Terrific Broth medium containing 50 μg/mL kanamycin and 34 μg/mL chloramphenicol at 37° C. overnight (starting culture). The starting culture was then diluted 100-fold in 1 L of fresh TB medium and the cells were grown at 37° C. to an optical density of about 0.8 at  and then the temperature was lowered to 16° C. When the system was equilibrated at 16° C., the optical density at  was approximately 1.2, and protein expression was induced with 0.2 mmol of isopropyl-β-D-thiogalactopyranoside (IPTG) overnight at 16° C. Bacteria were harvested by centrifugation (4000×g, 20 minutes, 4° C.) and stored as a pellet at −80° C. The cells expressing His 6-tagged protein was resuspend in lysis buffer [50 mmol 4-hydroxyethylpiperazineethanesulfonic acid (HEPES), 25° C., pH 7.5, 500 mmol NaCl, 10 mmol imidazole, 5% glycerol and freshly added 0.5 mmol of tris(2-carboxyethyl)phosphine hydrochloride (TCEP) and 1 mmol of phenylmethanesulfonyl fluoride (PMSF)] and lysed at 4° C. using JN 3000PLUS high pressure homogenizer (JNBIO-Guangzhou, China). The lysate was clarified by centrifugation (12,000×g for 1 hour at 4° C.) and applied to a nickel-nitriloacetate agarose column. The column was washed once with 50 mL of wash buffer containing 30 mmol of imidazole. The protein was eluted using imidazole in an elution buffer in a stepwise elution (100-250 mmol imidazole in 50 mmol HEPES, 25° C., pH 7.5, 500 mmol NaCl, 5% glycerol). All fractions were collected and monitored by SDS-polyacrylamide gel electrophoresis (Bio-Rad Criterion TM Precast Gels, 4-12% Bis-Tris, 1.0 mm, from Bio-Rad, CA). After 1 mmol of dithiothreitol (DTT) was added, the eluted proteins were treated with tobacco plaque virus (TEV) protease overnight at 4° C. to remove the His6 tag. The protein was concentrated and further purified by size exclusion chromatography on a Superdex 75 16/60 HiLoad gel filtration column. The samples were monitored by SDS-polyacrylamide gel electrophoresis and concentrated to 8-10 mg/mL with gel filtration buffer, 10 mmol Hepes pH 7.5, 500 mM NaCl, 1 mmol DTT, and used for protein binding assays and crystallization.
Measurement: IC50 = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 402.5, ALogP 3.75, HBA 6, HBD 0, PSA 67.15, QED 0.67
Compound (SMILES): Clc1cccc(CC2(COc3ccc(Br)nc3)CCCNC2)c1
InChIKey: UGXLZBZHGUNUKY-UHFFFAOYSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]epibatidine from Lymnaea stagnalis acetylcholine-binding protein incubated for 60 mins followed by 3 hrs incubation in dark condition by microbeta counting analysis
Measurement: Ki = 11.41 nM (pChEMBL 7.940000057220459)
Descriptors: MW 395.73, ALogP 4.49, HBA 3, HBD 1, PSA 34.15, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)N[C@@H](C)C(N)=O)cc1NC(=O)c1ccc(-c2ccccc2Cl)s1
InChIKey: KDQUIWMZXDFLNF-ZDUSSCGKSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human His-tagged P38 alpha MAPK (1 to 360 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 441.94, ALogP 4.23, HBA 4, HBD 3, PSA 101.29, QED 0.53
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN3[C@@H](C)CC[C@H](c4ccccn4)S3(=O)=O)c(F)c2)CC1
InChIKey: DAQCSXLQFJKHKR-GAJHUEQPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORc-LBD assessed as inhibition of SRC1 co-activator peptide recruitment by FRET assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 460.58, ALogP 2.94, HBA 5, HBD 0, PSA 73.82, QED 0.7
Compound (SMILES): Fc1ccc2[nH]c3c(c2c1)CCCN(Cc1ccccc1)C3
InChIKey: QYNXTONXAWXBJH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine as substrate preincubated for 20 mins followed by substrate addition and measured upto 5 mins by Ellman's method
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 294.37, ALogP 4.26, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): NCCOc1cc(-c2cccnc2)ccc1C(N)=O
InChIKey: BKIZDYJBKOZFQS-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of N-terminal GST-tagged MNK1 (unknown origin) (37 to 341 residues) expressed in Escherichia coli BL21 (DE3) cells using 5-FAM-TATKSGSTTKNRFVV-NH2 peptide as substrate preincubated with enzyme for 10 mins followed by substrate addition after 60 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 257.29, ALogP 1.18, HBA 4, HBD 2, PSA 91.23, QED 0.84
Compound (SMILES): CCCCN1CCN(c2nc(=O)c3cc(C(F)(F)F)cc(-n4cccc4)c3s2)CC1
InChIKey: VAAZGTTUHVKJCF-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis DprE1 C387G mutant using FPR as substrate by Amplex Red dye-based fluorescence assay
Measurement: IC50 < 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 436.5, ALogP 4.39, HBA 6, HBD 0, PSA 41.37, QED 0.6
Compound (SMILES): Cc1cc(NC2CCN(C)CC2)ccc1-c1cc2c(N3CCC[C@H](C(=O)NCc4cccc(OC(F)(F)F)c4)C3)ncnc2[nH]1
InChIKey: MTZDGPLFRCXAKB-QHCPKHFHSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) by TR-FRET assay
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 621.71, ALogP 5.87, HBA 7, HBD 3, PSA 98.41, QED 0.23
Compound (SMILES): COc1cc2c(cc1OCCCN1CCCC1)N=C(C1CCCCC1)CC(NC1CCN(C(C)C)CC1)=N2
InChIKey: FPPVMKMKEYUJIZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of recombinant human G9a using biotinylated-Histone H3 peptide (1 to 21 residues) after 30 mins in presence of SAM by AlphaLISA assay
Measurement: IC50 = 2984 nM (pChEMBL 5.53000020980835)
Descriptors: MW 523.77, ALogP 6.11, HBA 7, HBD 1, PSA 61.69, QED 0.4
Compound (SMILES): O=C1Nc2[nH]nc(C3CCN(c4nnc(C(F)(F)F)s4)CC3)c2[C@@H](C(F)(F)F)[C@H]1O
InChIKey: PJYASKVAIUZXJV-VXNVDRBHSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 456.37, ALogP 2.62, HBA 7, HBD 3, PSA 107.03, QED 0.6
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
InChIKey: LPKVUBCTWTZOFS-JJNYKTJZSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Inhibition of LAP binding to human integrin alphavbeta8 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 884, ALogP -3.07, HBA 11, HBD 11, PSA 334.65, QED 0.06
Compound (SMILES): O=C(C1CCN(c2cncnc2-c2ccc(F)cc2)CC1)N1CC[C@@H](F)C1
InChIKey: AGIPBGOLTFGLLO-QGZVFWFLSA-N
Target: Cholesterol 24-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6A2
Assay: Inhibitory Assay: For the measurement of CH24H inhibitory activity, using the human CH24H lysate prepared in Experimental Example 2, the amount of 24-HC produced from cholesterol by catalytic activity of CH24H was measured in the presence of a test compound, and compared with that measured in the absence of the test compound. That is, a test compound solution at various concentrations was mixed with a reaction buffer (50 mM potassium phosphate containing 0.1% BSA and Complete, EDTA-free, pH 7.4) and human CH24H lysate. Then, [14C] cholesterol (53 mCi/mmol specific activity, 15 μM) was added, and CH24H reaction was performed at 37° C. for 5 hr. After completion of the reaction, a quenching solution consisting of chloroform/methanol/distilled water (2:2:1 v/v) was added, and the resulting 24-HC was extracted by shaking. The extract was applied to silica gel thin layer chromatography (ethyl acetate:toluene=4:6), and the obtained 14C-24HC fraction was measured with BAS2500 (Fujifilm Corporation).
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 372.42, ALogP 3.07, HBA 4, HBD 0, PSA 49.33, QED 0.83
Compound (SMILES): CN(Cc1cc(=O)c(O)co1)c1ccc(Cl)cc1
InChIKey: UIUZLQGYADBHEF-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 265.7, ALogP 2.64, HBA 4, HBD 1, PSA 53.68, QED 0.93
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@H](COS(=O)(=O)NC(=O)CCc3c[nH]c4ccccc34)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: YAYYGLSQUPGOPX-AEVYOOLXSA-N
Target: Adenosine 5'-monophosphoramidase HINT1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49773
Assay: Binding affinity to full-length human N-terminal His6-tagged Hint1 expressed in Escherichia coli Rosetta 2 pLysS cells by isothermal titration calorimetry
Measurement: Kd = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 533.52, ALogP -1.19, HBA 12, HBD 6, PSA 227.54, QED 0.16
Compound (SMILES): Ic1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccnc2)cc1
InChIKey: BDJMNLAKSOUCGL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cell membranes assessed as increase in [35S]-GTPgammaS binding after 1 hrs by TopCount scintillation counting assay
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 485.35, ALogP 4.68, HBA 6, HBD 0, PSA 56.49, QED 0.29
Compound (SMILES): Cc1cc(-c2cnc3ccn(CC4CCC4)c3c2)ccc1F
InChIKey: MTXPFYDPXWYSJL-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Negative allosteric modulation of recombinant human GluN1a/GluN2B expressed in CHO-T-REx cells assessed as inhibition of glutamate/glycine-induced response preincubated for 5 mins followed by glutamate/glycine addition and measured after 5 mins by calcium 5 dye based FLIPR TETRA analysis
Measurement: IC50 = 402 nM (pChEMBL 6.400000095367432)
Descriptors: MW 294.37, ALogP 4.95, HBA 2, HBD 0, PSA 17.82, QED 0.67
Compound (SMILES): Cc1c(/C=C/c2cc(CNC(C)(CO)C(=O)O)ccc2C(F)(F)F)cccc1-c1ccc2c(c1)OCCO2
InChIKey: PTGUEPRQUFAZLN-BQYQJAHWSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PDL1 (unknown origin)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 527.54, ALogP 5.55, HBA 5, HBD 3, PSA 88.02, QED 0.33
Compound (SMILES): COc1cc(OC)cc(-c2cccc(C3(c4ccccc4)N=C(N)N(C)C3=O)c2)c1
InChIKey: CWMOSIFYRGEUMT-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus infected insect cells using Rh-EVNLDAEFK-quencher as substrate measured after 90 mins by FRET assay
Measurement: IC50 = 851.2 nM (pChEMBL 6.070000171661377)
Descriptors: MW 401.47, ALogP 3.4, HBA 5, HBD 1, PSA 77.15, QED 0.71
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(C(=O)NCC(=O)O)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: JIJGRTIIKYQHOP-FGZHOGPDSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 574.63, ALogP 2.79, HBA 8, HBD 5, PSA 187.51, QED 0.06
Compound (SMILES): C#C[C@H](CC(=O)OC)NC(=O)c1cccc(Oc2cc(CN)cc(C(F)(F)F)n2)c1
InChIKey: XMXRMUXLLLACRX-CQSZACIVSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 421.38, ALogP 2.65, HBA 6, HBD 2, PSA 103.54, QED 0.53
Compound (SMILES): Cc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@@H]2C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N3C[C@@H](C)C[C@H]3C(=O)O[C@H]2C)cc1
InChIKey: YYEGAPUPWRGEKG-PWUUNCOOSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Activation of Staphylococcus aureus ClpP expressed in Escherichia coli BL21 (DE3) using BODIPY-FL-casein as substrate by fluorescence based assay
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 807.9, ALogP 2.55, HBA 8, HBD 4, PSA 186.56, QED 0.32
Compound (SMILES): Cc1ccc(C)n1-c1cc(C(=O)N2CCN(c3cccc(C(=O)O)c3)CC2)ccc1C(=O)O
InChIKey: AINRCWWZTPWHCS-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 447.49, ALogP 3.45, HBA 5, HBD 2, PSA 103.08, QED 0.62
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)n1ccnc1
InChIKey: AODKFRPLXFZFSG-YCRREMRBSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation by measuring N6-mA and A level incubated for 2 hrs by HPLC-MS/MS analysis
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 300.23, ALogP 1.45, HBA 8, HBD 2, PSA 142.28, QED 0.29
Compound (SMILES): O=c1c(Cl)c(-c2ccccc2)[nH]c2c(-c3ccc(Cl)cc3)c(Cc3ccccc3)nn12
InChIKey: LLOXTEDBIWMAGJ-UHFFFAOYSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 20 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 446.34, ALogP 6.25, HBA 3, HBD 1, PSA 50.16, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc(-c3nnc(SCC(=O)c4ccc(F)cc4)[nH]3)c2-c2ccccc2)cc1
InChIKey: HBLHNVJAWVVDJO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as reduction in CO2 hydration incubated for 1 hr by phenol red staining-based stopped flow assay
Measurement: Ki = 176.7 nM (pChEMBL 6.75)
Descriptors: MW 535.59, ALogP 3.48, HBA 9, HBD 2, PSA 149.51, QED 0.23
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3cnc(N)nc3)c(Oc3cnc(N)s3)cc2Br)C1=O
InChIKey: YIXYPDNYHSMDJK-BNNQUZSASA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 535.41, ALogP 3.9, HBA 11, HBD 2, PSA 146.55, QED 0.45
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)N1CCc2ncccc2[C@@H]1c1ccc(Cl)cc1
InChIKey: FMQWOAKTQPLQBR-SANMLTNESA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16235
Assay: Antagonist activity at rat luteinizing hormone receptor expressed in rat ovary granulosa GLHR15 cell suspension assessed as reduction in agonist-induced cAMP production preincubated for 30 mins followed by agonist solution addition after 30 mins by cell based TR-FRET assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 473.94, ALogP 6.85, HBA 3, HBD 1, PSA 54.46, QED 0.35
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCNCC2)n1
InChIKey: DOBZFFWLHXORTB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to ABL (unknown origin) by TR-FRET assay
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 443.96, ALogP 3.61, HBA 8, HBD 3, PSA 95.07, QED 0.55
Compound (SMILES): Cn1cc(-c2ccc(C(=O)N[C@@H]3CCN(C#N)C3)cc2F)cn1
InChIKey: FNOMVXJLTJMMGJ-CYBMUJFWSA-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 313.34, ALogP 1.51, HBA 5, HBD 1, PSA 73.95, QED 0.87
Compound (SMILES): Cc1cc(-n2cc(C(=O)c3c(Cl)cccc3Cl)c3ccccc32)ccc1C(=O)O
InChIKey: FKQTUFPQOWQSQC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Transactivation of recombinant GAL4-DBD fused RORgammat LBD (unknown origin) expressed in HEK293T cells incubated for 18 to 24 hrs by dual-Glo luciferase assay
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 424.28, ALogP 6.17, HBA 3, HBD 1, PSA 59.3, QED 0.4
Compound (SMILES): CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(F)nc(N)nc21
InChIKey: XYFXUNWLLFSAGS-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 PIP2 as substrate measured after 30 mins by TR-FRET assay
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 327.32, ALogP 2.52, HBA 8, HBD 2, PSA 121.67, QED 0.54
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1)c1cccc(-c2cccs2)c1
InChIKey: YLRKNBCBAVRUME-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 358.44, ALogP 3.04, HBA 4, HBD 2, PSA 75.27, QED 0.69