lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1-c1ccccc1)c1cc2ccc(N3CCOCC3)cc2o1
InChIKey: FKBLMOQORJNJIP-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of KAT6A in human MVLN cells assessed as decrease in estrogen receptor level incubated for 24 hrs by gene reporter assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 462.53, ALogP 4.06, HBA 6, HBD 1, PSA 88.85, QED 0.48
Compound (SMILES): CN1CCN(Cc2ccc(-c3cn([C@H]4CC[C@H](O)CC4)c4nc(NCc5cc(Cl)cc(Cl)c5)ncc34)cc2)CC1
InChIKey: CQRPUCKMGGZECX-MCZWQBSQSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) by microcapillary electrophoresis (MCE) assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 579.58, ALogP 6.24, HBA 7, HBD 2, PSA 69.45, QED 0.27
Compound (SMILES): O=C1COc2ccc(C(=O)N3CCC(c4c[nH]c5cc(Cl)ccc45)CC3)cc2N1
InChIKey: GHJAZAYXRZJUCH-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL using 4-nitrophenylacetate as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by microplate reader assay
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 409.87, ALogP 4.17, HBA 3, HBD 2, PSA 74.43, QED 0.67
Compound (SMILES): Cc1ccc(-c2ccc3nc4c(c(N)c3c2)CCCC4)o1
InChIKey: JWBJNJVGRBQNPQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using BTC iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 563 nM (pChEMBL 6.25)
Descriptors: MW 278.36, ALogP 4.26, HBA 3, HBD 1, PSA 52.05, QED 0.72
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NC(=S)Nc2nc(-c3ccc(Br)cc3)cc(-c3cccc(Cl)c3)n2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: DEGQJIBPQKGRRG-XYPQWYOHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate incubated for 10 mins by spectrophotometric assay
Measurement: IC50 = 5310 nM (pChEMBL 5.28000020980835)
Descriptors: MW 750.02, ALogP 4.6, HBA 12, HBD 2, PSA 164.27, QED 0.18
Compound (SMILES): O=CN(CC1CCN(c2ncc(C(=O)NO)cn2)CC1)C1(C(=O)NCc2ccccc2)CCNC1
InChIKey: XVXDWGCLGJKYFX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged recombinant full length human HDAC6 (1 to 1215 residues) extracted from baculovirus infected Sf9 cells using ZMAL (Z-Lys(Ac)-AMC) as fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 481.56, ALogP 0.32, HBA 8, HBD 4, PSA 139.79, QED 0.23
Compound (SMILES): CO[C@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3ccccc3NS(=O)(=O)c3cccc4ccccc34)nn2)[C@H]1O
InChIKey: YORZJWZGNHSDQX-MASZLTEFSA-N
Target: Galectin-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O00182
Assay: Binding affinity to C-terminal human Galectin-9 assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 526.57, ALogP 1.53, HBA 10, HBD 4, PSA 156.03, QED 0.28
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c(Cc3ccc(-c4ccc(Cl)cc4)cc3)sc3c2CCOC3)cc1
InChIKey: VIVZIKXSSGHRBJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at EP4 receptor (unknown origin) expressed in HEK293 cells preincubated for 30 mins followed by PGE2 stimulation by GloSensor cAMP assay
Measurement: IC50 = 4.81 nM (pChEMBL 8.319999694824219)
Descriptors: MW 518.03, ALogP 6.36, HBA 4, HBD 2, PSA 75.63, QED 0.3
Compound (SMILES): CCc1c(N2CCN(C(=O)c3nc(C4CC4)ccc3O)CC2)c(=O)n2nc(N3CCC4(CCCCO4)CC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
InChIKey: VXWRVPPWDVAUCI-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal GST-tagged WRN (500 to 946 residues) (unknown origin) expressed in Escherichia coli BL21 cells preincubated with compound for 15 mins followed by DNA and ATP addition by fluorometric helicase assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 777.85, ALogP 4.9, HBA 12, HBD 2, PSA 150.43, QED 0.25
Compound (SMILES): CC(F)(F)CNCCCN.Cl.Cl
InChIKey: AYWOABDOJFSTOJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-I-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 152.19, ALogP 0.58, HBA 2, HBD 2, PSA 38.05, QED 0.57
Compound (SMILES): CN(C(=O)NCC(F)(F)F)[C@H]1CCCCc2cnccc21
InChIKey: CYBSCZYFQADCML-LBPRGKRZSA-N
Target: NAD(+) hydrolase SARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6SZW1
Assay: Inhibition of human SARM1 expressed in human SH-SY5Y cells assessed as SARM1 P1a activity measured after 60 mins by cellular assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 301.31, ALogP 3.05, HBA 2, HBD 1, PSA 45.23, QED 0.85
Compound (SMILES): O=C(Nc1ccc(-c2nc(-c3ccc(Br)cc3Br)cs2)cc1)C1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIKey: FSWWPHQZVBNILE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH using CMNPC as substrate by microplate reader analysis
Measurement: IC50 = 81300 nM (pChEMBL 4.090000152587891)
Descriptors: MW 695.89, ALogP 7.69, HBA 5, HBD 1, PSA 79.37, QED 0.22
Compound (SMILES): CCCCCn1nc(-c2cccn2CC)cc1C(=O)NC(C)(C)CO
InChIKey: IWJRFQDTIDHFGV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.48, ALogP 3.06, HBA 5, HBD 2, PSA 72.08, QED 0.69
Compound (SMILES): Fc1ccc(Nc2ncnc3cc(-c4ccc(N5CCOCC5)nc4)ccc23)c(F)c1
InChIKey: AMTOKMMRGLLSNE-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Inhibition of N-terminal GST-tagged recombinant human RIPK3 (1 to 316 residues) extracted from Sf9 cells preincubated for 10 mins followed by ATP addition and measured after 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 419.44, ALogP 4.55, HBA 6, HBD 1, PSA 63.17, QED 0.52
Compound (SMILES): CONC(=O)/C(=C/n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cncnc1
InChIKey: GGOVGQBVRRKELX-VGOFMYFVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG in HEK293 cells
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 458.32, ALogP 3.45, HBA 7, HBD 1, PSA 94.82, QED 0.36
Compound (SMILES): COc1ccccc1-c1ccc2c(Nc3ccc4scnc4c3)ncnc2c1
InChIKey: WXNUMTFZMRDCTA-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Inhibition of N-terminal GST-tagged recombinant human RIPK3 (1 to 316 residues) extracted from Sf9 cells preincubated for 10 mins followed by ATP addition and measured after 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 384.46, ALogP 5.66, HBA 6, HBD 1, PSA 59.93, QED 0.43
Compound (SMILES): c1cc2c(o1)C1CNCCN1CC2
InChIKey: LFJWEFQBRLTVTF-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 extracted from CHO-K1 cell membrane coexpressing AGTRL1/Gi by cAMP assay
Measurement: EC50 = 776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 178.24, ALogP 0.78, HBA 3, HBD 1, PSA 28.41, QED 0.64
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2c(=O)n(CC(F)(F)F)c(C)nc21
InChIKey: XCNSFBILGQOLCH-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Binding affinity to recombinant human PKMYT1 incubated for15 mins by HTRF assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 409.37, ALogP 2.06, HBA 7, HBD 3, PSA 129.16, QED 0.61
Compound (SMILES): O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N(Cc1ccccc1)CC1CC1
InChIKey: LGIGFDOJSKOVDS-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) using cofilin as substrate by RapidFire assay
Measurement: IC50 = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 420.53, ALogP 4.54, HBA 3, HBD 1, PSA 66.48, QED 0.58
Compound (SMILES): CCc1c(N2CCN(C(=O)c3ncccc3O)CC2)c(=O)n2nc(N3CCC4(CCCCO4)CC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
InChIKey: NKGUIFBEDDTXLK-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal GST-tagged WRN (500 to 946 residues) (unknown origin) expressed in Escherichia coli BL21 cells preincubated with compound for 15 mins followed by DNA and ATP addition by fluorometric helicase assay
Measurement: IC50 = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 737.78, ALogP 4.02, HBA 12, HBD 2, PSA 150.43, QED 0.28
Compound (SMILES): O=C1CCOc2ccc(OCCN3CCCCCC3)cc21
InChIKey: KZJOEKCJUWZUDR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 4880 nM (pChEMBL 5.309999942779541)
Descriptors: MW 289.38, ALogP 2.91, HBA 4, HBD 0, PSA 38.77, QED 0.85
Compound (SMILES): c1cc2c3nc(ccc3c1)-n1cnc3ccc(cc31)OCCCN1CCN2CC1
InChIKey: SBVRADRJPMWVTR-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFR-alpha D842V mutant (unknown origin) expressed in mouse BaF3 cells
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 385.47, ALogP 3.48, HBA 6, HBD 0, PSA 46.42, QED 0.46
Compound (SMILES): C[C@@H](Oc1nc2c(F)c(-c3cc(O)cc4ccccc34)c(CCC#N)cc2c2c1cc(CCC(=O)N(C)C)n2[C@H]1[C@H]2CN[C@@H]1C2)C1CCCN1C
InChIKey: VHMMHXVOAUYGLQ-YGACKWCOSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to KRAS (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 0.1 nM (pChEMBL 10)
Descriptors: MW 688.85, ALogP 6.73, HBA 8, HBD 2, PSA 106.65, QED 0.17
Compound (SMILES): CCc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)NCC3
InChIKey: QRIVZQREFRDFNV-NJAFHUGGSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 = 4710 nM (pChEMBL 5.329999923706055)
Descriptors: MW 255.4, ALogP 3.6, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): C=C(C)[C@H]1CCC(C)=C[C@@H]1c1c(O)cc(CCCCC)c(C(=O)OCCO)c1O
InChIKey: IINCKHXDYQYLTO-MOPGFXCFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor extracted from HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by liquid scintillation spectrophotometric analysis
Measurement: Ki = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 402.53, ALogP 5, HBA 5, HBD 3, PSA 86.99, QED 0.31
Compound (SMILES): CCn1cc(C2CC2)c2c(Cc3cnc(C(F)(F)F)c(C)c3)n(C)nc2c1=O
InChIKey: GOWWYAUJHZSMJA-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged recombinant human DHODH (29 to 395 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 390.41, ALogP 3.95, HBA 5, HBD 0, PSA 52.71, QED 0.68
Compound (SMILES): COc1ccc2c(c1)/C(=C1/S/C(=N\c3ccc(S(N)(=O)=O)cc3)N(C3CC3)C1=O)C(=O)N2
InChIKey: ZRGOIIPZDHQRSP-JYOMAFKJSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human Carbonic anhydrase II catalytic domain assessed as inhibition constant incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 529.8 nM (pChEMBL 6.28000020980835)
Descriptors: MW 470.53, ALogP 2.43, HBA 7, HBD 2, PSA 131.16, QED 0.66
Compound (SMILES): O=S1(c2ccccc2)=N[Se]c2ccccc21
InChIKey: SZHZXWPTYWXSED-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to recombinant GST-tagged human PPAR-gamma ligand binding domain (E235 to Y505 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as inhibition constant in presence of fluormone pan-PPAR green tracer by TR-FRET assay
Measurement: Ki > 18000 nM (pChEMBL 4.744999885559082)
Descriptors: MW 294.24
Compound (SMILES): CN(C)C(=O)CCc1cc2c(N3CC(C)(N(C)C)C3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(CCC#N)cc3c2n1[C@H]1[C@H]2CN[C@@H]1C2
InChIKey: FKBNMFURLQTYLR-JBEPKBRNSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to KRAS (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 673.84, ALogP 6, HBA 8, HBD 2, PSA 100.66, QED 0.2
Compound (SMILES): O=S1(c2ccc(-c3ccccc3)cc2)=N[Se]c2cc(-c3ccccc3)ccc21
InChIKey: ZBZICRFNUXZZHC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to recombinant GST-tagged human PPAR-gamma ligand binding domain (E235 to Y505 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as inhibition constant in presence of fluormone pan-PPAR green tracer by TR-FRET assay
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 446.43
Compound (SMILES): CCC(=O)N1CCC(n2cnc(-c3c(-c4nn(C(C)C)c5ncnc(N)c45)noc3C3CC3)c2)CC1
InChIKey: YCVXAVGISMURRQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to GST/His-tagged recombinant human RET V804M mutant extracted from baculovirus incubated for 1 hrs by HTRF assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 489.58, ALogP 3.96, HBA 10, HBD 1, PSA 133.78, QED 0.43
Compound (SMILES): FC(F)(F)c1ccc2c(NCCCCCCCCNc3cccc(Cl)c3)ccnc2c1
InChIKey: AQFHYTRELIPJSQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Mixed type inhibition of recombinant human BChE by DTNB reagent based Ellman's method
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 449.95, ALogP 7.77, HBA 3, HBD 2, PSA 36.95, QED 0.29
Compound (SMILES): COc1cccc(C(=O)/C=C/c2cn(Cc3cn(-c4ccc(S(N)(=O)=O)cc4)nn3)c3ccccc23)c1
InChIKey: MSWUIQRFLIVJRP-NTEUORMPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human Carbonic anhyrase 2 assessed as inhibition constant pre-incubated for 10 mins by stopped-flow instrument based assay
Measurement: Ki = 716.4 nM (pChEMBL 6.139999866485596)
Descriptors: MW 513.58, ALogP 3.82, HBA 8, HBD 1, PSA 122.1, QED 0.25
Compound (SMILES): N[C@H]1C[C@H](Oc2nc(-n3cnc4ccccc43)ncc2Cl)C1
InChIKey: NCKVODCYFKZSJY-MGCOHNPYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of full length GST-tagged human recombinant MNK2 expressed in insect cells using GRSRSRSRSR as substrate incubated for 30 min by ADP-Glo kinase assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 315.76, ALogP 2.34, HBA 6, HBD 1, PSA 78.85, QED 0.8
Compound (SMILES): [2H]C([2H])([2H])C([2H])([2H])[S+]([O-])c1ccccc1Nc1nc(Nc2cc(NC(=O)C=C)c(N(C)CCN(C)C)cc2OC)ncc1Cl
InChIKey: AMMOSDRENOSFIO-QCCORQSASA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK (unknown origin) phosphorylation by ELISA
Measurement: IC50 = 3.72 nM (pChEMBL 8.430000305175781)
Descriptors: MW 572.14, ALogP 4.88, HBA 9, HBD 3, PSA 117.71, QED 0.19
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)Nc3ccccc3[N+](=O)[O-])cc2)c2c(N)noc2n1
InChIKey: CZWJJQAKVDQQEP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin) incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 404.39, ALogP 4.33, HBA 7, HBD 3, PSA 149.21, QED 0.34
Compound (SMILES): Cn1nc2c(=O)n(C3CC3)ccc2c1[C@](O)(c1ccc(C(F)(F)F)c(Cl)c1)C(F)(F)F
InChIKey: FCSJRIBODDMYTH-QGZVFWFLSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged recombinant human DHODH (29 to 395 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 465.78, ALogP 4.54, HBA 5, HBD 1, PSA 60.05, QED 0.58
Compound (SMILES): CCOC(=O)c1ncn2c1c(C)c(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)c1ccccc12
InChIKey: BSVAHMONVXJWOK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flumazenil from human recombinant alpha2-beta3-gamma2 GABAA receptors expressed in mouse LTK- cells incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 748.87, ALogP 3.34, HBA 14, HBD 2, PSA 175.64, QED 0.09
Compound (SMILES): Cc1[nH]c2ccc(-c3ccc(F)cc3)cc2c1-c1ccnc(N)n1
InChIKey: WBXCCBJCZOWBHT-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKfyve (unknown origin) expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of K8 tracer by NanoBRET assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 318.36, ALogP 4.32, HBA 3, HBD 2, PSA 67.59, QED 0.58
Compound (SMILES): O=C(NO)c1cnc(N2CCC(CNCc3nnnn3Cc3ccccc3)CC2)nc1
InChIKey: GOQPWLITFBPKCM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged recombinant full length human HDAC6 (1 to 1215 residues) extracted from baculovirus infected Sf9 cells using ZMAL (Z-Lys(Ac)-AMC) as fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 423.48, ALogP 0.64, HBA 10, HBD 3, PSA 133.98, QED 0.35
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccc(OCCCN(C)C)cc1)n2CCN1CCN(CC(=O)NCCOc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIKey: XOBMVWOYBYSFGT-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CBP (unknown origin) by FRET assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 888.04, ALogP 3.64, HBA 14, HBD 2, PSA 184.68, QED 0.09
Compound (SMILES): CNCC(=O)Nc1ccc(-c2nc(-c3ccc(Cl)cc3)no2)cc1
InChIKey: ZLPPNODBXYZDBF-UHFFFAOYSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Negative allosteric modulation of human RXFP3 receptor expressed in CHO-K1 cell membrane assessed as inhibition of relaxin-3-induced stimulation of [35S]GTPgammaS binding followed by relaxin-3 addition and measured after 1 hr
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 342.79, ALogP 3.21, HBA 5, HBD 2, PSA 80.05, QED 0.74
Compound (SMILES): O=C(CCCCCONC(=O)c1nc(-c2ccccc2F)cs1)NO
InChIKey: OLMNOVFIRQBRRD-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using Boc-Lys(trifluoroacetyl)-AMC) as fluorogenic substrate incubated for 90 mins by fluorescence based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.4, ALogP 2.68, HBA 6, HBD 3, PSA 100.55, QED 0.36
Compound (SMILES): CCc1nc(COC)c(-c2cc3c(=O)n(C)cc(-c4cc(C(C)(C)O)c(F)cc4Oc4c(C)cc(F)cc4C)c3o2)[nH]1
InChIKey: XIGCMMDDAQGAML-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST fused his tagged human BRD4 BD2 (348 to 464 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 36.44 nM (pChEMBL 7.440000057220459)
Descriptors: MW 577.63, ALogP 6.81, HBA 7, HBD 2, PSA 102.51, QED 0.21
Compound (SMILES): Cc1ccc(-n2c(=O)c(C(=O)Nc3ccc(Oc4ncnc5oc(-c6cnn(C)c6)c(-c6cccc(N)c6)c45)cc3)cn2C)cc1
InChIKey: KBYNLVFFPZJJIC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro3 (unknown origin) incubated for 3 hrs in presence of substrate/ATP by ADP-Glo assay
Measurement: IC50 = 47.7 nM (pChEMBL 7.320000171661377)
Descriptors: MW 612.65, ALogP 5.71, HBA 11, HBD 2, PSA 148.02, QED 0.22
Compound (SMILES): CNc1cnc(C(=O)N2CCc3[nH]c4c(Cl)c(Cl)ccc4c3C2)nc1
InChIKey: PDRZTMBAKLSPNB-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of cGAS in human THP-1 cells transfected with dsDNA and lipofectamine assessed as accumulation of cGAMP measured after 120 mins by QExective analysis
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 376.25, ALogP 3.5, HBA 4, HBD 2, PSA 73.91, QED 0.72
Compound (SMILES): CS(=O)(=O)Nc1cccc(NC(=O)c2cc(Br)cs2)c1
InChIKey: MEKPDUVEBOAYKM-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase A (SINGLE PROTEIN), Homo sapiens
UniProt: Q08211
Assay: Inhibition of human DHX9 using split-beacon oligonucleotide and ATP as substrate pre-incubated for 15 mins followed by substrate addition and measured for 30 mins by Cy5 fluorescence based analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 375.27, ALogP 3.13, HBA 4, HBD 2, PSA 75.27, QED 0.86
Compound (SMILES): CCc1cccc(NC(=O)Nc2ccc(-c3cc(C)nc4onc(N)c34)cc2)c1
InChIKey: SNUSQWYJOCMBLR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin) incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 1511.5 nM (pChEMBL 5.820000171661377)
Descriptors: MW 387.44, ALogP 4.99, HBA 5, HBD 3, PSA 106.07, QED 0.46
Compound (SMILES): Cc1cccc(NC(=O)c2cc(Oc3cn(C)nc3C)cc(C)n2)n1
InChIKey: ILVLBVRSUVYHTK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated for 140 sec followed by glutamate addition at EC20 concentration for 125 sec and measured after 90 sec addition of glutamate at EC80 concentration by by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 337.38, ALogP 3.18, HBA 6, HBD 1, PSA 81.93, QED 0.79
Compound (SMILES): CCCCC#Cc1nc(N)c2nc(-c3cc4sccc4s3)n([C@H]3[C@H](O)[C@H](O)[C@@H]4C[C@@H]43)c2n1
InChIKey: HZLUYKXIEZSZCO-RMXLQIEMSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-NECA from human A3AR extracted from human HeLa cell membrane assessed as inhibition constant incubated for 180 mins by beta scintillation counter analysis
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 465.6, ALogP 3.81, HBA 9, HBD 3, PSA 110.08, QED 0.31
Compound (SMILES): C[C@H]([C@@H](O)c1ccc2[nH]ncc2c1)N1CCC(Cc2ccccc2)CC1
InChIKey: KHJQFGRCUADZPC-OPAMFIHVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in guniea pig brain membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 313 nM (pChEMBL 6.5)
Descriptors: MW 349.48, ALogP 3.94, HBA 3, HBD 2, PSA 52.15, QED 0.73
Compound (SMILES): CCC(=O)NCCC[C@H](NC(=O)C1(OC)CCN(c2nc(C)cc(Nc3cc(C)[nH]n3)n2)CC1)c1ccc(-n2cc(F)cn2)nc1
InChIKey: RNLWRWVMDQRHHC-DEOSSOPVSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to GST/His-tagged recombinant human RET V804M mutant extracted from baculovirus incubated for 1 hrs by HTRF assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 633.73, ALogP 3.43, HBA 11, HBD 4, PSA 167.87, QED 0.16
Compound (SMILES): OC[C@H]1O[C@@H](Sc2ccc(Cl)c(Cl)c2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIKey: CSGJIUAIYDKFPC-ZKIDJSGLSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human Gal-3 assessed as dissociation constant by competitive fluorescence polarization method
Measurement: Kd = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 522.33, ALogP 3.44, HBA 8, HBD 3, PSA 100.63, QED 0.44
Compound (SMILES): CN1C(=O)C(C(=O)Nc2cn(Cc3ccccc3)cn2)CCc2ccc(C#CC3(O)COC3)cc21
InChIKey: ZRIXKRQYVFMXRC-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1-dependent necroptosis in human U-937 cells
Measurement: IC50 = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 470.53, ALogP 2.21, HBA 6, HBD 2, PSA 96.69, QED 0.45
Compound (SMILES): CCc1cccc(Nc2ncnc3cc4c(cc23)NC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)N4)c1
InChIKey: GYGIJCSJCILANT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin)
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 535.56, ALogP 1.6, HBA 9, HBD 5, PSA 177.09, QED 0.3
Compound (SMILES): O=C(NCc1cnn2ccccc12)c1cc(-c2cccs2)ccc1Cl
InChIKey: ZBNQUNCXSCXVFP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Positive allosteric modulation of tetracycline-inducible wild type rat mGLU1 receptor expressed in human T-REx-293 cells incubated for 2.5 mins by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 367.86, ALogP 4.65, HBA 4, HBD 1, PSA 46.4, QED 0.57
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c(Cc3ccc(-c4ccc5[nH]ccc5c4)c(F)c3)sc3c2CCOC3)cc1
InChIKey: QYZXIJKAWFKISN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at EP4 receptor (unknown origin) expressed in HEK293 cells preincubated for 30 mins followed by PGE2 stimulation by GloSensor cAMP assay
Measurement: IC50 = 12.76 nM (pChEMBL 7.889999866485596)
Descriptors: MW 540.62, ALogP 6.33, HBA 4, HBD 3, PSA 91.42, QED 0.23
Compound (SMILES): C/C=C1\SC(=O)N(CNc2nc(-c3cc(Cl)cs3)c(Nc3ccc(S(N)(=O)=O)cc3)s2)C1=O
InChIKey: IBCQSCQCHMWVKS-SILLCRNTSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using tyramine/benzylamine as substrate measured after 30 mins by fluorometric assay
Measurement: IC50 = 5960 nM (pChEMBL 5.21999979019165)
Descriptors: MW 542.09, ALogP 4.88, HBA 10, HBD 3, PSA 134.49, QED 0.36
Compound (SMILES): O=C1CN(c2c(O)cc3ccccc3c2F)S(=O)(=O)N1
InChIKey: RUFBWCXUZHROGC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2 (unknown origin)
Measurement: IC50 = 11.36 nM (pChEMBL 7.949999809265137)
Descriptors: MW 296.28, ALogP 0.87, HBA 4, HBD 2, PSA 86.71, QED 0.82
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2c(=O)n(CC3CC3)c(C)nc21
InChIKey: LFUQAELFBVRJHL-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Binding affinity to recombinant human PKMYT1 incubated for15 mins by HTRF assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 381.44, ALogP 1.91, HBA 7, HBD 3, PSA 129.16, QED 0.64
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)c3ccccc3C)cc2)c2c(N)noc2n1
InChIKey: YNKHXFQMMVTEIS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin) incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 3000.5 nM (pChEMBL 5.519999980926514)
Descriptors: MW 358.4, ALogP 4.34, HBA 5, HBD 2, PSA 94.04, QED 0.57
Compound (SMILES): O=C(COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2C#Cc2cccc(Cl)c2)c(F)c1)NC1CC1
InChIKey: IEHGAFHYJSFSOW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin)
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 519.91, ALogP 5.35, HBA 5, HBD 3, PSA 109, QED 0.3
Compound (SMILES): O=C(c1cnc(N2CCC(F)CC2)s1)N1CCC2(CCOCC2)C1
InChIKey: BYNGGXFGYCSEMA-UHFFFAOYSA-N
Target: Biotinidase (SINGLE PROTEIN), Homo sapiens
UniProt: P43251
Assay: Inhibition of recombinant human biotinidase using biotinyl-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins by microplate reader assay
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 353.46, ALogP 2.72, HBA 5, HBD 0, PSA 45.67, QED 0.82
Compound (SMILES): Nc1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(-c4ccncc4)n3)cs2)cc1
InChIKey: INELYXFMODQJAT-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of C-terminal his6/FLAG-tagged BRG1 (unknown origin) (1 to 1647 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 430.49, ALogP 3.22, HBA 7, HBD 3, PSA 122.89, QED 0.4
Compound (SMILES): COc1nn(C)cc1Nc1ncc2scc(-c3cccc(NC(=O)[C@H]4CCCN4)c3)c2n1
InChIKey: HJADPZWPTZMOEH-MRXNPFEDSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of N-terminal GST-tagged human recombinant JAK2 (804 to end residues) extracted from baculovirus infected in Sf9 cells using IGF1Rtide as substrate preincubated for 15 min followed by substrate addition and measured after 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 1601 nM (pChEMBL 5.800000190734863)
Descriptors: MW 449.54, ALogP 3.53, HBA 9, HBD 3, PSA 105.99, QED 0.41
Compound (SMILES): COC(=O)c1sccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIKey: FXCFCVSRUBLBSX-UHFFFAOYSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: Inhibition of C-terminal FLAG-tagged human NTCP transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]TC transport preincubated for 5 mins followed by [3H]TC addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.35, ALogP 2.24, HBA 7, HBD 1, PSA 115.61, QED 0.51
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)c4ccc(CC(=O)NO)cc4)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: ZWRQMNBQZCSCAD-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) by fluorescence based assay
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 645.14, ALogP 5.34, HBA 7, HBD 5, PSA 140.03, QED 0.1
Compound (SMILES): CCOc1ccc2c(c1)CC(C(=O)NCc1ccco1)CO2
InChIKey: NCURBOVRPRIUEK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.34, ALogP 2.55, HBA 4, HBD 1, PSA 60.7, QED 0.92
Compound (SMILES): O=C(O)c1ccccc1NC1=C(Cl)C(=O)N(c2ccc(I)c(Cl)c2)C1=O
InChIKey: VKVRGNIDXOWHPC-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (unknown origin) using 5'-ATTGTCA(m6A)CAGCAGA-FAM-3' as substrate measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 503.08, ALogP 4.08, HBA 4, HBD 2, PSA 86.71, QED 0.49
Compound (SMILES): Cn1ccc(-c2ccc3c(Nc4ccc5scnc5c4)ncnc3c2)n1
InChIKey: DIVCUJUASGADTM-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Inhibition of N-terminal GST-tagged recombinant human RIPK3 (1 to 316 residues) extracted from Sf9 cells preincubated for 10 mins followed by ATP addition and measured after 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 358.43, ALogP 4.38, HBA 7, HBD 1, PSA 68.52, QED 0.52
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: SCZBQAHSFFLNOA-KNKFUXTQSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to N-terminal his-tagged SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by ITC analysis
Measurement: Kd = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 1935.11
Compound (SMILES): [2H]C([2H])([2H])n1cc(-c2ccnc(Nc3cc(NC(=O)C=C)c(F)cc3OC)n2)c2ccccc21
InChIKey: JYGNQIKOCWIQEA-BMSJAHLVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) using Glu/Tyr as substrate incubated for 1 hr by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 417.44, ALogP 4.65, HBA 6, HBD 2, PSA 81.07, QED 0.45
Compound (SMILES): CCc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3
InChIKey: XTANUSAPYBBGOF-NEWSRXKRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 = 4902 nM (pChEMBL 5.309999942779541)
Descriptors: MW 269.43, ALogP 3.94, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CCCc1ccc(S2(=O)=N[Se]c3cc(CCC)ccc32)cc1
InChIKey: SWXPFEMJNJULMQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to recombinant GST-tagged human PPAR-gamma ligand binding domain (E235 to Y505 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as inhibition constant in presence of fluormone pan-PPAR green tracer by TR-FRET assay
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 378.4
Compound (SMILES): C[C@H]1c2c([nH]c3c(Cl)c(Cl)ccc23)CCN1C(=O)c1ncc(OCCO)cn1
InChIKey: AIKATVNPTUCXJK-JTQLQIEISA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of cGAS in human THP-1 cells transfected with dsDNA and lipofectamine assessed as accumulation of cGAMP measured after 120 mins by QExective analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 421.28, ALogP 3.4, HBA 5, HBD 2, PSA 91.34, QED 0.67
Compound (SMILES): O=C(NO)[C@H](CNCc1ccccc1)OCc1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1
InChIKey: BQUJMBHXKUMBOL-LJAQVGFWSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa PA14 LasB by FRET assay
Measurement: IC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 499.61, ALogP 3.1, HBA 6, HBD 3, PSA 83.06, QED 0.23
Compound (SMILES): CC(C)(CO)NC(=O)c1cc(-c2cccs2)n(CC2CC2)n1
InChIKey: FDECKDNMCRBAGN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: EC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 319.43, ALogP 2.52, HBA 5, HBD 2, PSA 67.15, QED 0.86
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3SC[C@H]3CCCCC[C@H]32)cc1
InChIKey: MCLALBOYUDOTBU-RTBURBONSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.53, ALogP 4.87, HBA 4, HBD 2, PSA 52.57, QED 0.59
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C(C)(C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCC)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O)C(N)=O)C(=O)O)C(=O)O)C(=O)O
InChIKey: ONMZHLYXEIFXCO-GBKKEIANSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in 2%HSA treated human OVCAR-5 cells assessed as intracellular cAMP accumulation incubated for 30 mins with 2% HSA pretreated compound by HTRF assay
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 4041.75
Compound (SMILES): CCN(CC)C(=O)C(c1ccccc1)N(C)C1CCN(CCc2ccccc2)CC1
InChIKey: QUFZRPAFYAEHBC-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-1,3-di-(2-tolyl)guanidine from S2R (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 407.6, ALogP 4.24, HBA 3, HBD 0, PSA 26.79, QED 0.62
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2c(=O)n(CC(F)F)c(C)nc21
InChIKey: VPNUHBRRZRYORN-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Binding affinity to recombinant human PKMYT1 incubated for15 mins by HTRF assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 391.38, ALogP 1.76, HBA 7, HBD 3, PSA 129.16, QED 0.62
Compound (SMILES): COc1cc(N(C)CCN(C)C)c2cc1Nc1ncc(Br)c(n1)Nc1ccc(cc1P(C)(C)=O)OCCCCC(=O)N2
InChIKey: WYCUPLCASIXUNU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant N-terminal GST-tagged human EGFR T790M/L858R mutant (696 to end residues) extracted from baculovirus infect Sf21 insect cells incubated for 1 hrs by spectrophotometric analysis
Measurement: IC50 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 660.55, ALogP 5.48, HBA 10, HBD 3, PSA 120.95, QED 0.29
Compound (SMILES): CS(=O)(=O)c1ccc(COc2cc(-c3cnn[nH]3)cc3c(Br)c(C(F)(F)P(=O)(O)O)sc23)cc1
InChIKey: ZIPCRVPKLAFEMK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using para-nitrophenol phosphate substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 < 2.5 nM (pChEMBL 8.60200023651123)
Descriptors: MW 594.35, ALogP 4.66, HBA 7, HBD 3, PSA 142.47, QED 0.26
Compound (SMILES): CC(=O)NC(C)(C)C#Cc1ccc2c(c1)N(C)C(=O)C(C(=O)Nc1cn(Cc3ccccc3)cn1)CC2
InChIKey: UYDDRAHXVBXWHI-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1-dependent necroptosis in human U-937 cells
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 497.6, ALogP 3.36, HBA 5, HBD 2, PSA 96.33, QED 0.42
Compound (SMILES): Cc1cc(-c2ncc3c(cc(CN4CC[C@H](N)C4)n3C(C)C)c2-c2ccc(C#N)c(F)c2)cc(C)c1C
InChIKey: GHIHAUXBDQWBTI-VWLOTQADSA-N
Target: Lysine-specific histone demethylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB78
Assay: Inhibition of N-terminal GST-tagged recombinant full length human LSD2 expressed in Baculovirus using Bio- H3K4me2 (1 to 24 residues) as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 495.65, ALogP 6.42, HBA 5, HBD 1, PSA 70.87, QED 0.35
Compound (SMILES): Cn1nc2c(=O)n(C3CC3)ccc2c1[C@](C)(O)c1cnc(C(F)(F)F)c(Cl)c1
InChIKey: YINCZGIEUSJQNR-QGZVFWFLSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged recombinant human DHODH (29 to 395 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 412.8, ALogP 3.39, HBA 6, HBD 1, PSA 72.94, QED 0.72
Compound (SMILES): CC12CC(NC(=O)[C@@H](c3ccccc3)N(C(=O)Cc3cnnn3-c3ccccc3)C3CCCC3)(C1)C2
InChIKey: KIPZBODCEONOMZ-CSJMBUEXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsome using testosterone as substrate incubated for 7 mins
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 483.62, ALogP 4.38, HBA 5, HBD 1, PSA 80.12, QED 0.52
Compound (SMILES): CC1(C)CC(=O)c2cnc(Nc3ccc(Cl)c(Cl)c3)nc2C1
InChIKey: BUDGTVSIAUARCX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells assessed as inhibition constant using kynuramine as substrate preincubated with compound for 2 mins followed by substrate addition
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 336.22, ALogP 4.68, HBA 4, HBD 1, PSA 54.88, QED 0.86
Compound (SMILES): O=c1[nH]c2c(c(=O)n1Cc1ccc(C(F)(F)F)cc1)CN(Cc1cccc([N+](=O)[O-])c1)CC2
InChIKey: PNWFKFMFPUOMLB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human D2L receptor extracted from HEK293 cell membrane assessed as inhibition constant incubated for 60 mins by microbeta2 microplate counter
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 460.41, ALogP 3.07, HBA 6, HBD 1, PSA 101.24, QED 0.47
Compound (SMILES): O=C1CC(=O)N(c2ccc(NS(=O)(=O)c3ccccc3F)cc2)c2ccc3ccccc3c2N1
InChIKey: YESCPZVDENUELI-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 475.5, ALogP 4.79, HBA 4, HBD 2, PSA 95.58, QED 0.42
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4cccc5c4OCCO5)cn2)C3)cn1
InChIKey: JCDGCKSVDCRHJS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET V804L mutant (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 430.51, ALogP 3.39, HBA 7, HBD 0, PSA 59.95, QED 0.61
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)ncc2Cl)c1
InChIKey: RCXHJJGBHUSRPD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR DM T790M/L858R mutant (unknown origin) using poly (Glu:Tyr) as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 69.7 nM (pChEMBL 7.159999847412109)
Descriptors: MW 491.98, ALogP 4.41, HBA 7, HBD 3, PSA 102.49, QED 0.42
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2cc(-c3[nH]c(C45CC6CC(CC(C6)C4)C5)nc3C)oc12
InChIKey: GYIQCAOGPGLUCM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST fused his tagged human BRD4 BD2 (348 to 464 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 50.4 nM (pChEMBL 7.300000190734863)
Descriptors: MW 635.78, ALogP 8.74, HBA 6, HBD 2, PSA 93.28, QED 0.19
Compound (SMILES): Cc1cccc(NC(=O)c2cc(Oc3cnn(C)c3C(F)(F)F)cc(C)n2)n1
InChIKey: OYYKMCHMOQUFGG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated for 140 sec followed by glutamate addition at EC20 concentration for 125 sec and measured after 90 sec addition of glutamate at EC80 concentration by by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 391.35, ALogP 3.89, HBA 6, HBD 1, PSA 81.93, QED 0.73
Compound (SMILES): CCOc1cc2ncnc(Nc3ccc(Oc4ccn5ncnc5c4)c(C)c3)c2cc1NC(=O)/C=C/[C@H]1CCCN1C
InChIKey: WSYMEEKOLSKCCU-DQACCSDVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 1.36 nM (pChEMBL 8.869999885559082)
Descriptors: MW 564.65, ALogP 5.5, HBA 10, HBD 2, PSA 118.8, QED 0.22
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)CCc4ccc(/C=C/C(=O)NO)cc4)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: WGQZHTUYTXDGTK-LZYBPNLTSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) by fluorescence based assay
Measurement: IC50 = 586 nM (pChEMBL 6.230000019073486)
Descriptors: MW 685.2, ALogP 6.13, HBA 7, HBD 5, PSA 140.03, QED 0.06
Compound (SMILES): COC[C@H](NC(=O)c1cn(C2(C#N)CC2)cn1)C(=O)Nc1nc(-c2cccc(N3C[C@@H](C)O[C@@H](C)C3)n2)cs1
InChIKey: RMEYRICRIFMNLG-QKLQHJQFSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of C-terminal his6/FLAG-tagged BRG1 (unknown origin) (1 to 1647 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 550.65, ALogP 2.41, HBA 11, HBD 2, PSA 147.29, QED 0.41
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4c5c(ccn5C(C)C(=O)N4)c3)CC2)c(F)n1
InChIKey: TYXRAPFGHJZSQQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of N-terminal GST-tagged human PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 cells measured after 2 hrs by ELISA
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 436.49, ALogP 2.37, HBA 6, HBD 2, PSA 82.5, QED 0.61
Compound (SMILES): CCOc1cc(C(=O)Nc2ccccc2F)nn1Cc1ccc(C(=O)NO)cc1
InChIKey: VISVKZNTWXWVPU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 1976 nM (pChEMBL 5.699999809265137)
Descriptors: MW 398.39, ALogP 2.84, HBA 6, HBD 3, PSA 105.48, QED 0.42