lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1ccc(Nc2ncnc3cc(-c4ccc(N5CCOCC5)nc4)ccc23)c(F)c1
InChIKey: AMTOKMMRGLLSNE-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of N-terminal GST-tagged recombinant human RIPK2 (1 to 305 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 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 419.44, ALogP 4.55, HBA 6, HBD 1, PSA 63.17, QED 0.52
Compound (SMILES): c1ccc(Sc2ccc3cn[nH]c3c2)cc1
InChIKey: XTKHHFIULVVUJI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Binding affinity to VEGFR-2 (unknown origin) assessed as inhibition constant
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 226.3, ALogP 3.71, HBA 2, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): COCn1cc(-n2nc(C(=O)Nc3cccc(C(=O)O)n3)c3c2C(=O)N(c2ccccc2)CC3)cn1
InChIKey: SJILAIIJPWDOMI-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using LPC16:0 as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate analysis
Measurement: IC50 = 339.5 nM (pChEMBL 6.46999979019165)
Descriptors: MW 487.48, ALogP 2.22, HBA 9, HBD 2, PSA 144.47, QED 0.4
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: Ran-specific GTPase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P43487
Assay: Inhibition of RANBP1 nuclear export in human U2OS cells assessed as increase in fluorescence intensity measured for 15 mins by DAPI staining based fluorescence microscopic analysis
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 458.32, ALogP 3.45, HBA 7, HBD 1, PSA 94.82, QED 0.36
Compound (SMILES): Cc1cc[n+](CCCC(=O)N[C@@H](CCCCNC(=S)CCCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)cc1
InChIKey: JYBVMQQLUPYTSM-SFTDATJTSA-O
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 (unknown origin) using Ac-LGKglu-AMC as substrate
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 593.78, ALogP 0.12, HBA 6, HBD 8, PSA 216.4, QED 0.03
Compound (SMILES): Cc1ccc(CCP(=O)(O)C(N)CCC(=O)O)cc1
InChIKey: RCZAZCIIFJGWDH-UHFFFAOYSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Mus musculus
UniProt: P16406
Assay: Inhibition of recombinant mouse aminopeptidase A activity
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 285.28, ALogP 1.96, HBA 3, HBD 3, PSA 100.62, QED 0.66
Compound (SMILES): CC1(C)CCN(C(=O)c2cc(C3CC3)c(OCC34CC5CC(CC(C5)C3)C4)cc2F)[C@@H]1C(=O)O
InChIKey: KIRKFNGPFBLHPT-HQPNETKDSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Displacement of [3H]GX-545 from Nav1.7 VSD4 (unknown origin)
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 469.6, ALogP 5.62, HBA 3, HBD 1, PSA 66.84, QED 0.59
Compound (SMILES): COc1ccccc1-c1ccc2c(Nc3ccc4scnc4c3)ncnc2c1
InChIKey: WXNUMTFZMRDCTA-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of N-terminal GST-tagged recombinant human RIPK2 (1 to 305 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 = 2460 nM (pChEMBL 5.610000133514404)
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 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 178.24, ALogP 0.78, HBA 3, HBD 1, PSA 28.41, QED 0.64
Compound (SMILES): Cc1ccc2nc(-c3ccc(F)cc3)c(CC(=O)Nc3ccccc3C)n2c1
InChIKey: ZQIRPBAIACNSRQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by automated patch clamp method
Measurement: IC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 373.43, ALogP 4.94, HBA 3, HBD 1, PSA 46.4, QED 0.55
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: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 phosphorylation in human HCC1569 cells incubated for 6 hrs by In-cell Western assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 409.37, ALogP 2.06, HBA 7, HBD 3, PSA 129.16, QED 0.61
Compound (SMILES): Nc1c(-c2ccccc2)cccc1-c1ccc2c(c1)CNC2
InChIKey: TUZKOWGCLGTMNB-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of PD-1/PD-L1 (unknown origin) by HTRF analysis
Measurement: IC50 = 193.6 nM (pChEMBL 6.710000038146973)
Descriptors: MW 286.38, ALogP 4.21, HBA 2, HBD 2, PSA 38.05, QED 0.69
Compound (SMILES): CO[C@@H]1CN(C(=O)c2cc(C3CC3)c(OCC34CC5CC(CC(C5)C3)C4)cc2F)[C@H](C(=O)O)[C@H]1C
InChIKey: GQUGLMMCFMNHCH-YCWNHLSHSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Displacement of [3H]GX-545 from Nav1.7 VSD4 (unknown origin)
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 485.6, ALogP 4.86, HBA 4, HBD 1, PSA 76.07, QED 0.6
Compound (SMILES): O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N(Cc1ccccc1)CC1CC1
InChIKey: LGIGFDOJSKOVDS-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) using cofilin as substrate by RapidFire assay
Measurement: IC50 = 33.11 nM (pChEMBL 7.480000019073486)
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 for 3 hrs and measured after 40 mins by ADP-GLO kinase assay
Measurement: IC50 = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 737.78, ALogP 4.02, HBA 12, HBD 2, PSA 150.43, QED 0.28
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(N)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: JCTFABZOYBTMAZ-PBUZXMBLSA-N
Target: Lymphocyte activation gene 3 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P18627
Assay: Binding affinity to his-tagged human LAG-3 assessed as dissociation constant by MST analysis
Measurement: Kd = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 1040.31
Compound (SMILES): O=C1CCOc2ccc(OCCN3CCCCCC3)cc21
InChIKey: KZJOEKCJUWZUDR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 289.38, ALogP 2.91, HBA 4, HBD 0, PSA 38.77, QED 0.85
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3cc(C(F)(F)F)ccc3S(C)(=O)=O)c3c(C#N)c[nH]c3n1)CN(C)CC2
InChIKey: BKMPXBUFLJQWRI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using MBP as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 571.58, ALogP 4.74, HBA 9, HBD 3, PSA 136.03, QED 0.3
Compound (SMILES): COc1ccc(-n2cc(-c3ccc(Cl)cc3)nc2NC(=O)CN(Cc2ccccc2)C(=O)c2ccc(C)cc2)cc1OC
InChIKey: DKUJSJNQVIPORT-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of GLUT1 in human wild-type DLD-1 cells assessed as reduction in ATP level measured after 90 mins by Celltiter-glo luminescent assay
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 595.1, ALogP 6.8, HBA 6, HBD 1, PSA 85.69, QED 0.19
Compound (SMILES): NC(=S)c1cccc(-c2cn(C3CCOCC3)c3c(Cl)c(CNC(=O)C4CC5(CCN(CCOCc6cccs6)CC5)C4)ccc23)c1
InChIKey: DJRGBAIFTYRLQW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of ASH1L SET domain (2046 to 2330 residues)(unknown origin) incubated for 1 hr by FP assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 691.36, ALogP 7.33, HBA 7, HBD 2, PSA 81.75, QED 0.13
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) using Tyr 04 peptide as substrate incubated for 1 hr in presence of ATP by FRET-based Z'-Lyte assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
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: Inhibition of bodipy-loaded KRAS G12D mutant (unknown origin) assessed as GDP-GTP exchange preincubated for 4 hrs followed by GppNHp and SOS1 addition and measured after 2 hrs by fluorescence based plate reader analysis
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 688.85, ALogP 6.73, HBA 8, HBD 2, PSA 106.65, QED 0.17
Compound (SMILES): O=C(Cc1cn2nc(-c3ccc4[nH]c(=O)ccc4c3)ccc2n1)Nc1cc(C2CC2)[nH]n1
InChIKey: LAGOYVLTQSNMID-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (unknown origin) using GSRTPMY-NH2 as substrate in presence of ATP by ADP-glo assay
Measurement: IC50 = 222.6 nM (pChEMBL 6.650000095367432)
Descriptors: MW 425.45, ALogP 3.02, HBA 6, HBD 3, PSA 120.83, QED 0.4
Compound (SMILES): CC(C)COc1ccc(C(=O)/C=C/c2cc(C(=O)O)ccc2O)cc1
InChIKey: CGUJOLLDTYBLNZ-WEVVVXLNSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 30 mins followed by substrate addition by absorbance based analysis
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 340.38, ALogP 4.02, HBA 4, HBD 2, PSA 83.83, QED 0.59
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccc(COc2ccc(Nc3ncnc4ccccc34)cc2Cl)cc1
InChIKey: TYHVWDNUGIQLKX-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro using E(EDAS)TSAVLQSGFRK(DABCYL) as substrate by fluorescence based analysis
Measurement: IC50 = 4830 nM (pChEMBL 5.320000171661377)
Descriptors: MW 515.4, ALogP 7.51, HBA 5, HBD 2, PSA 76.14, QED 0.23
Compound (SMILES): COc1cc(N2CCN(C)CC2)c(-c2cn[nH]c2)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: AFFKVDJTIGAMHF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR del19/T790M/C797S triple mutant (unknown origin) in presence of ATP by FRET assay
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 567.03, ALogP 5.02, HBA 9, HBD 3, PSA 111.3, QED 0.25
Compound (SMILES): COc1cc(Nc2ncc(C)c(Nc3cccc(S(=O)(=O)N4CCOCC4)c3)n2)cc(OC)c1OC
InChIKey: BWNPTQUQDNCHCM-UHFFFAOYSA-N
Target: Mitotic checkpoint serine/threonine-protein kinase BUB1 beta (SINGLE PROTEIN), Homo sapiens
UniProt: O60566
Assay: Inhibition of recombinant BUB1B (unknown origin) incubated for 60 mins in presence of [gamma-33P]-ATP by microplate scintillation counter analysis
Measurement: IC50 = 9670 nM (pChEMBL 5.010000228881836)
Descriptors: MW 515.59, ALogP 3.32, HBA 10, HBD 2, PSA 124.14, QED 0.44
Compound (SMILES): CCc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)NCC3
InChIKey: QRIVZQREFRDFNV-NJAFHUGGSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Inhibition of human GluN1/GluN2A NMDA receptor expressed in HEK293 cells assessed as reduction in glutamate induced current at -70 mV holding potential by whole-cell patch clamp technique
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human CB1 receptor extracted from HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by liquid scintillation spectrophotometric analysis
Measurement: Ki = 259 nM (pChEMBL 6.590000152587891)
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), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibition of N-terminal His6-tagged recombinant Plasmodium falciparum DHODH (158 to 569 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 390.41, ALogP 3.95, HBA 5, HBD 0, PSA 52.71, QED 0.68
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4c5c(cnn5C(C)(C)C(=O)N4)c3)CC2)c(C)n1
InChIKey: HNIXKWFADLBGLI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) measured after 2 hrs by ELISA
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 447.54, ALogP 2.11, HBA 7, HBD 2, PSA 95.39, QED 0.64
Compound (SMILES): O=C(CCc1cc(O)c(O)c(O)c1)c1ccc(F)cc1
InChIKey: ZNUJKLQDTADXBU-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLPro using DabcylKNSTLQSGLRK-Edans as substrate preincubated for 30 mins followed by substrate addition measured after 20 mins by FRET assay
Measurement: IC50 = 1771 nM (pChEMBL 5.75)
Descriptors: MW 276.26, ALogP 2.76, HBA 4, HBD 3, PSA 77.76, QED 0.59
Compound (SMILES): Cc1cc(NCCCn2ccnc2)n2ncc(-c3cccc(C(F)(F)F)c3)c2n1
InChIKey: IELVBFVMZUJLJT-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AHR receptor in human Huh-7 cells transfected with CYP1A1 regulated luciferase reporter gene assessed as inhibition of TCDD-induced receptor activation incubated for 20 hrs by dual luciferase assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 400.41, ALogP 4.42, HBA 6, HBD 1, PSA 60.04, QED 0.49
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human Carbonic anhydrase I catalytic domain assessed as inhibition constant incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 5120 nM (pChEMBL 5.289999961853027)
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: Displacement of fluormone pan-PPAR green from recombinant GST-tagged human PPAR-gamma ligand binding domain (E235 to Y505 residues) extracted from Escherichia coli BL21 (DE3) cells by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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: Inhibition of bodipy-loaded KRAS G12D mutant (unknown origin) assessed as GDP-GTP exchange preincubated for 4 hrs followed by GppNHp and SOS1 addition and measured after 2 hrs by fluorescence based plate reader analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 673.84, ALogP 6, HBA 8, HBD 2, PSA 100.66, QED 0.2
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(-c4cn(CC(=O)NO)nn4)cc3)n2)cc1
InChIKey: LBCLTDVOTQMNIO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using (Ac-Leu-Gly-Lys(Ac)-AMC as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 480.51, ALogP 2.02, HBA 10, HBD 4, PSA 164.02, QED 0.22
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: Displacement of fluormone pan-PPAR green from recombinant GST-tagged human PPAR-gamma ligand binding domain (E235 to Y505 residues) extracted from Escherichia coli BL21 (DE3) cells by TR-FRET assay
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 446.43
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)CCO)C(=O)c1nc2ccccc2s1
InChIKey: KJFOAUIRBPYEGE-FKBYEOEOSA-N
Target: Transmembrane protease serine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15393
Assay: Inhibition of recombinant TMPRSS2 (unknown origin) extracted from baculovirus infected in Sf9 cells using Boc-QAR-AMC as substrate measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 638.75, ALogP 0.09, HBA 9, HBD 8, PSA 242.48, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H]1C(=O)N(Cc2ccc(C)c3ccccc23)C[C@@H]2N(C(=O)NCCCC(F)(F)F)CCC(=O)N12
InChIKey: JWDFPBXKZBZWHT-UODBTFMRSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Agonist activity at Staphylococcus aureus ClpP extracted from Escherichia coli BL21 (DE3) cells using alpha-casein as substrate assessed as substrate hydrolysis preincubated for 15 mins followed by substrate addition and measured after 2 hrs by SDS-PAGE analysis
Measurement: EC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 532.61, ALogP 4.82, HBA 3, HBD 1, PSA 72.96, QED 0.52
Compound (SMILES): Cc1noc(C)c1-c1cc(Cl)c(Nc2ccsc2C(=O)O)c(C(F)(F)F)c1
InChIKey: WSGJMOVHYCMDHD-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of N-terminal truncated FTO demethylation (unknown origin) using 5'-ATTGCCATTCTCGATAGG(dm6A)TCCGGTCAAACCTAGACGAA-3' ssDNA template incubated for 2 hrs by PAGE-based assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 416.81, ALogP 6.13, HBA 5, HBD 2, PSA 75.36, QED 0.53
Compound (SMILES): CC1(c2ccc(COc3cccc(-c4ccc(Cc5nc6ccc(C(=O)O)cc6n5C[C@@H]5CCO5)c(F)c4)n3)c(F)c2)CC(F)(F)C1
InChIKey: NAXCFTYRYFQKLB-SANMLTNESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal hemagglutinin-tagged human GLP-1R expressed in CHO cells co-transfected with pcDNA3.0 assessed as increase in intracellular cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: EC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 645.65, ALogP 7.72, HBA 6, HBD 1, PSA 86.47, QED 0.16
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 recombinant GST-tagged wild type human RET (658 to 1114 residues) extracted from insect cells incubated for 1 hrs by HTRF assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Mixed type inhibition of recombinant human AChE by DTNB reagent based Ellman's method
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 449.95, ALogP 7.77, HBA 3, HBD 2, PSA 36.95, QED 0.29
Compound (SMILES): Fc1ccc(CNC(=S)Nc2ccc3nc(-c4ccccn4)c(-c4ccccn4)nc3c2)cc1
InChIKey: GXJHGZSJJKXIHK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of KDM4D (unknown origin) incubated for 60 mins by microplate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 466.55, ALogP 5.38, HBA 5, HBD 2, PSA 75.62, QED 0.34
Compound (SMILES): COc1ncc2c(-c3nc4cc(F)c5c(c4s3)C[C@@H](COC(=O)N3CCOCC3)O5)cc(C)cc2n1
InChIKey: HJEMMWZHPSWYOO-AWEZNQCLSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in mouse washed platelets assessed as inhibition of gamma-PAR4 agonist peptide (AYPGKF-NH2)-induced platelet aggregation preincubated for 5 mins followed by peptide addition and measured after 5 mins by aggregometer
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 510.55, ALogP 4.13, HBA 9, HBD 0, PSA 95.9, QED 0.4
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human Carbonic anhyrase 1 assessed as inhibition constant pre-incubated for 10 mins by stopped-flow instrument based assay
Measurement: Ki = 38.3 nM (pChEMBL 7.420000076293945)
Descriptors: MW 513.58, ALogP 3.82, HBA 8, HBD 1, PSA 122.1, QED 0.25
Compound (SMILES): CCOc1ccc(Cl)cc1C(C)N1CCC(C(=O)NCc2ccnc(OC)c2)CC1
InChIKey: CGFHWIMTBUCRCT-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 6His-tagged SARS-CoV-2 wild type PLpro extracted from Escherichia coli BL21 (DE3) cells incubated for 60 mins by FRET assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 431.96, ALogP 4.23, HBA 5, HBD 1, PSA 63.69, QED 0.68
Compound (SMILES): COCC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C2(C)C
InChIKey: YCHMDQPOBJDNEN-CAOWKYOXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro assessed as inhibition constant in presence of TCEP by FRET-based substrate cleavage assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 546.59, ALogP 0.79, HBA 6, HBD 3, PSA 133.91, QED 0.39
Compound (SMILES): CCn1c(CN2CC[C@H](N)C2)cc2c(-c3ccc(C#N)c(F)c3)c(-c3cc(C)c(C)cc3C)ncc21
InChIKey: XLROWUBFMKHNMC-QHCPKHFHSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal GST-tagged recombinant human LSD1 (172 to 852 residues) expressed in Baculovirus insect cells using Bio-H3K4me2 (1 to 24 residues) as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 481.62, ALogP 5.86, HBA 5, HBD 1, PSA 70.87, QED 0.39
Compound (SMILES): CCc1c(N2CCN(C(=O)c3nccc4c(Br)c[nH]c34)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
InChIKey: GMIMEOBNRPAATR-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 for 3 hrs and measured after 40 mins by ADP-GLO kinase assay
Measurement: IC50 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 768.59, ALogP 4.82, HBA 10, HBD 2, PSA 142.75, QED 0.24
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(/C=C3/SC(=O)NC3=O)c(-c3ccccc3)n2)cc1
InChIKey: NBFWCKDCNWFWSH-GZTJUZNOSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 by EIA method
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 425.49, ALogP 3.27, HBA 7, HBD 1, PSA 98.13, QED 0.64
Compound (SMILES): N[C@H]1C[C@H](Oc2nc(-n3cnc4ccccc43)ncc2Cl)C1
InChIKey: NCKVODCYFKZSJY-MGCOHNPYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of full length GST-tagged human recombinant MNK1 expressed in insect cells using GRSRSRSRSR as substrate incubated for 30 min in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 315.76, ALogP 2.34, HBA 6, HBD 1, PSA 78.85, QED 0.8
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: YUGLGHVRKPLGAA-RERZDIOCSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Binding affinity to CXCR4 (unknown origin) overexpressed in human CCRF-CEM cells assessed as inhibition of ant-CXCR4 PE-antibody binding to receptor preincubated with compound for 45 mins followed by anti-CXCR4 PE-antibody addition and measured after 30 mins by flow cytometry based competitive binding assay
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 1003.14
Compound (SMILES): N[C@@H](CCS(=O)(=O)O)[C@@H](S)CCc1ccccc1
InChIKey: HPLSBYWJIABNAJ-RYUDHWBXSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 289.42, ALogP 1.52, HBA 4, HBD 3, PSA 80.39, QED 0.53
Compound (SMILES): COC(=O)CCc1ccccc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: QRWAZZFKWFUGHM-MRXNPFEDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.44, ALogP 4.44, HBA 3, HBD 1, PSA 55.4, QED 0.66
Compound (SMILES): Cc1c(O)cccc1-c1c(N)c(C(N)=O)nc2cccc(C#N)c12
InChIKey: MESLEUYNUZGDBT-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of PKMYT1 (unknown origin)
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 318.34, ALogP 2.47, HBA 5, HBD 3, PSA 126.02, QED 0.67
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) by ELISA
Measurement: IC50 = 2.07 nM (pChEMBL 8.680000305175781)
Descriptors: MW 572.14, ALogP 4.88, HBA 9, HBD 3, PSA 117.71, QED 0.19
Compound (SMILES): O=C1Cc2cc(Nc3ncc(C(F)(F)F)c(NCc4ccccc4Cl)n3)ccc2N1
InChIKey: FPOFDBGAHDSFLX-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin)
Measurement: IC50 = 704 nM (pChEMBL 6.150000095367432)
Descriptors: MW 433.82, ALogP 5, HBA 5, HBD 3, PSA 78.94, QED 0.53
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 wild type FLT3 (unknown origin) using Abltide as substrate incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
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), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibition of N-terminal His6-tagged recombinant Plasmodium falciparum DHODH (158 to 569 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 465.78, ALogP 4.54, HBA 5, HBD 1, PSA 60.05, QED 0.58
Compound (SMILES): CCOc1cccc(C(CC(=O)O)CN2CC(C(F)(F)CCc3ccc4c(n3)NCCC4)C2)c1
InChIKey: ZDPUCUWMZQRLNM-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta6 in human K562 cells using GST-LAP1 as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 473.56, ALogP 4.6, HBA 5, HBD 2, PSA 74.69, QED 0.5
Compound (SMILES): O=C1C[C@H]2CCCN2C(=O)c2cncc(c2)/C=C/CCCCCNC(=O)[C@@H](Cc2ccc(Cl)cc2)N1
InChIKey: AHJQOERZWWTDNP-AISPFEKNSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N/C terminal SARS-CoV-2 main protease extracted from Escherichia coli using EDANS-VNSTLQSGLRK-(Dabcyl)M as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 509.05, ALogP 4.16, HBA 4, HBD 2, PSA 91.4, QED 0.64
Compound (SMILES): CC(=O)N1CCN(c2ccc3c(c2)CCCN3S(=O)(=O)N(C)C(C)c2ccc(F)cc2)CC1
InChIKey: QNOPNFLZIXFJKM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of europium-labeled SRC-1 recruitment incubated for 1 hrs by dual FRET assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 474.6, ALogP 3.18, HBA 4, HBD 0, PSA 64.17, QED 0.67
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3ccccc3S(=O)(=O)N(C)C)c3c(-c4cccnc4)c[nH]c3n1)CN(C)C2
InChIKey: MPSGCMKQXJYTRO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using MBP as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 248.8 nM (pChEMBL 6.599999904632568)
Descriptors: MW 570.68, ALogP 4.71, HBA 9, HBD 3, PSA 128.37, QED 0.24
Compound (SMILES): COc1cc(C(=O)O)cc2c1nc(CN1CCC(c3cccc(OCc4ccc(C5CC(F)(F)C5)cc4F)n3)CC1)n2C[C@@H]1CCO1
InChIKey: KADFYSMIMFIGRM-SANMLTNESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal hemagglutinin-tagged human GLP-1R expressed in CHO cells co-transfected with pcDNA3.0 assessed as increase in intracellular cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: EC50 = 0.016 nM (pChEMBL 10.800000190734863)
Descriptors: MW 650.7, ALogP 6.54, HBA 8, HBD 1, PSA 98.94, QED 0.2
Compound (SMILES): CCCCCCCNCc1c(-c2ccc(OC)cc2)[nH]c2ccccc12
InChIKey: YXSTYCBMBDGAMK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 using linoleic acid as substrate preincubated for 10 mins followed by substrate addition
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 350.51, ALogP 5.9, HBA 2, HBD 2, PSA 37.05, QED 0.45
Compound (SMILES): Nc1nc2cc(CC[C@H]3C[C@@H](n4cc(F)c5c(N6CCNCC6)ncnc54)[C@H](O)[C@@H]3O)ccc2cc1Br
InChIKey: UBBUNCLGKQNSPY-RXDCQRPESA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using histone H4/SAM as substrate incubated for 150 mins by AlphaLISA assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 570.47, ALogP 2.79, HBA 9, HBD 4, PSA 125.35, QED 0.29
Compound (SMILES): NC1=NC(=O)[C@H](CC(=O)Nc2ccc(SC(F)F)cc2)S1
InChIKey: RLMAFYXWXRFDPJ-QMMMGPOBSA-N
Target: Piezo-type mechanosensitive ion channel component 1 (SINGLE PROTEIN), Mus musculus
UniProt: E2JF22
Assay: Agonist activity at mouse Piezo1 transfected in HEK293T cells expressing PZ1 mutant by fluorescence based assay
Measurement: EC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 331.37, ALogP 2.29, HBA 5, HBD 2, PSA 84.55, QED 0.81
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)NC2CC2)cc1)c1cnn2c(C(F)F)cc(-c3ccc(Cl)cc3)nc12
InChIKey: YCTRUEWRAHETST-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of human TLR4 in LPS-stimulated HEK-Blue hTLR4 cells assessed as reduction in SEAP activity incubated for 24 hrs by microplate reader assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 517.95, ALogP 4.68, HBA 6, HBD 2, PSA 105.46, QED 0.37
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-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flumazenil from human recombinant alpha1-beta3-gamma2 GABAA receptors expressed in mouse LTK- cells incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 748.87, ALogP 3.34, HBA 14, HBD 2, PSA 175.64, QED 0.09
Compound (SMILES): CNC(=O)c1cc(-c2cccc(F)c2)ccc1NC(N)=O
InChIKey: VACMWPCSDIYUGB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of MAP4K4 (unknown origin)
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 287.29, ALogP 2.34, HBA 2, HBD 3, PSA 84.22, QED 0.81
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) using PI(3)P:PS as substrate incubated for 60 mins in presence of ATP
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 318.36, ALogP 4.32, HBA 3, HBD 2, PSA 67.59, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)C2CN(C)C2)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: ZLEWOXUZIKZWOU-QGZVFWFLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 PLpro extracted from Escherichia coli using Z-RLRGG-AMC as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 401.51, ALogP 4.14, HBA 3, HBD 2, PSA 61.44, QED 0.68
Compound (SMILES): O=C(NO)c1cnc(N2CCC(CNCc3nnnn3Cc3ccccc3)CC2)nc1
InChIKey: GOQPWLITFBPKCM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal His/FLAG-tagged recombinant full-length human HDAC1 (1 to 482 residues) extracted from baculovirus infected Sf9 insect cells using ZMAL (Z-Lys(Ac)-AMC as fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 423.48, ALogP 0.64, HBA 10, HBD 3, PSA 133.98, QED 0.35
Compound (SMILES): C=CC(=O)Nc1ccc2c(=O)[nH]c(-c3ccccc3)nc2c1
InChIKey: QLJRFQGDYZNNOV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human recombinant His/MBP-tagged TNKS2 (873 to 1161 residues) incubated for 20 hrs in presence of NAD+ by fluorescence based microplate reader analysis
Measurement: IC50 = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 291.31, ALogP 2.71, HBA 3, HBD 2, PSA 74.85, QED 0.73
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(/N=N/c3ccccc3NC(=O)c3ccccc3[N+](=O)[O-])cc1)CC2
InChIKey: POOCJFFYSVABCY-XAHDOWKMSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human K562/A02 cells over expressing P-gp assessed as reversal of multi-drug resistance by measuring ADR IC50 measured after 72 hrs by CCK-8 assay
Measurement: IC50 = 20.21 nM (pChEMBL 7.690000057220459)
Descriptors: MW 565.63, ALogP 6.88, HBA 8, HBD 1, PSA 118.66, QED 0.13
Compound (SMILES): Cc1cc(-c2ccncc2)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(=O)NCCCO)cc3)CC2)ncc1CO
InChIKey: JJLUFVGKBNYQRO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wildtype recombinant HIV-1 Reverse transcriptase incubated for 40 mins by spectrofluorometric analysis
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 596.73, ALogP 4.63, HBA 9, HBD 4, PSA 132.73, QED 0.17
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: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by FRET assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
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 = 2630.27 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using RHKKAc as fluorogenic substrate incubated for 90 mins by fluorescence based analysis
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 367.4, ALogP 2.68, HBA 6, HBD 3, PSA 100.55, QED 0.36
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)c1cnc2ncccn12
InChIKey: XGODQJZSJHMURI-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of recombinant human PKM2 using pyruvate as substrate measured for 20 mins in presence of beta-NADH by LDH-coupled assay
Measurement: EC50 = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 464.35, ALogP 1.68, HBA 7, HBD 0, PSA 87.88, QED 0.53
Compound (SMILES): CN(C)c1ccc2c(=O)c(C(=O)NCC3CCCCC3)cn(-c3ccc(F)cc3F)c2n1
InChIKey: QNYIRGRAIJRPRL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Positive allosteric modulator activity at human M2 receptor co-expressing mouse GIRK1 and rat GIRK4 subunits in CHO-DUKX cells assessed as changes in acetylcholine-induced membrane potential hyperpolarization by FLIPR analysis
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 440.49, ALogP 4.04, HBA 5, HBD 1, PSA 67.23, QED 0.65
Compound (SMILES): Cc1ccc(C2=NN(C(=O)CCC(=O)O)C(c3cc4ccc(C)cc4nc3Cl)C2)cc1
InChIKey: RGDMSIOFKPCFIY-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6R expressed in CHO cells assessed as inhibition of UDP sodium salt-induced Ca2+ level by FLIPR calcium 6 assay
Measurement: IC50 = 84.6 nM (pChEMBL 7.070000171661377)
Descriptors: MW 435.91, ALogP 5.05, HBA 4, HBD 1, PSA 82.86, QED 0.57
Compound (SMILES): O=C(O)c1cc(F)c2nc(CN3CC=C(c4cccc(OCc5ccc(CC(F)(F)F)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1
InChIKey: FDOWGUXMYQLHRV-QHCPKHFHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal hemagglutinin-tagged human GLP-1R expressed in CHO cells co-transfected with pcDNA3.0 assessed as increase in intracellular cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: EC50 = 0.096 nM (pChEMBL 10.020000457763672)
Descriptors: MW 628.6, ALogP 6.17, HBA 7, HBD 1, PSA 89.71, QED 0.21
Compound (SMILES): Cc1ccccc1NC(=O)Nc1cccc(-c2cc3[nH]nc(NC(=O)C(C)C)c3s2)c1
InChIKey: RJUVUOLWBICYBI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3 beta (unknown origin) pretreated for 10 mins followed by addition of FAM-labeed peptide and ATP as substrate by caliper mobility shift assay
Measurement: IC50 = 169.6 nM (pChEMBL 6.769999980926514)
Descriptors: MW 433.54, ALogP 5.84, HBA 4, HBD 4, PSA 98.91, QED 0.32
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 BD1 (42 to 168 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 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 577.63, ALogP 6.81, HBA 7, HBD 2, PSA 102.51, QED 0.21
Compound (SMILES): COc1cc(CNC(=O)C2CCN(C(C)c3ccc(F)c4ccccc34)CC2)ccn1
InChIKey: XSDLOFCMRWGXKZ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 6His-tagged SARS-CoV-2 wild type PLpro extracted from Escherichia coli BL21 (DE3) cells incubated for 60 mins by FRET assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 421.52, ALogP 4.47, HBA 4, HBD 1, PSA 54.46, QED 0.64
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 Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MerTK (unknown origin) incubated for 3 hrs in presence of substrate/ATP by Kinase-Glo assay
Measurement: IC50 = 203.9 nM (pChEMBL 6.690000057220459)
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 human cGAS using ATP,GTP and dsDNA as substrate incubated for 3 hrs by Kinase-glo max luminescent kinase assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
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 double-stranded RNA and ATP as substrate pre-incubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: EC50 = 141 nM (pChEMBL 6.849999904632568)
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 wild type FLT3 (unknown origin) using Abltide as substrate incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 387.44, ALogP 4.99, HBA 5, HBD 3, PSA 106.07, QED 0.46
Compound (SMILES): O=C(CNC(=O)c1ccccc1)Nc1nc(-c2ccccc2)cs1
InChIKey: IXFMTTKWWCAMBT-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 = 80700 nM (pChEMBL 4.090000152587891)
Descriptors: MW 337.4, ALogP 3.18, HBA 4, HBD 2, PSA 71.09, QED 0.75
Compound (SMILES): Cc1ccc(NC(=O)CCN)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: IQLGGFCIQURYEG-MRXNPFEDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease (PLpro) extracted from Escherichia coli BL21 (DE3) cells using RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition measured for 35 mins by FRET analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 375.47, ALogP 3.93, HBA 3, HBD 3, PSA 84.22, QED 0.61
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 = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 337.38, ALogP 3.18, HBA 6, HBD 1, PSA 81.93, QED 0.79
Compound (SMILES): O=C(NCc1cccc(C(F)(F)F)c1Cl)[C@@H]1CCC(=O)N1C/C=C/I
InChIKey: BHGZICORKODJDP-YGOPWGPOSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Binding affinity to human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced increase in ethidium bromide uptake by fluorescence plate reader analysis
Measurement: IC50 = 9.75 nM (pChEMBL 8.010000228881836)
Descriptors: MW 486.66, ALogP 3.91, HBA 2, HBD 1, PSA 49.41, QED 0.64
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CN5CCNCC5)o4)cc3OC)nc2N1C1CCCCC1
InChIKey: AGMLKVGVAKQIHP-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 1 min followed by ATP and substrate addition and measured after 60 mins by ADP-glo kinase assay
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 561.69, ALogP 3.58, HBA 11, HBD 2, PSA 124.78, QED 0.42
Compound (SMILES): COCCOc1ccc(-c2ccc3c(c2NC(=O)NS(=O)(=O)c2cc(C(C)(C)O)co2)CCC3)cc1
InChIKey: GKDSXTUQVIOBAV-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in PMA-differentiated human THP-1 cells assessed as reduction in LPS/MSU-induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins prior to MSU addition and measured after 4 hrs by ELISA method
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 514.6, ALogP 4.2, HBA 7, HBD 3, PSA 127.1, QED 0.37