lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)NCC(=O)N1CCCC[C@@H]1CN
InChIKey: JDGZRTHGAFEKRT-QLWXXVCSSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length his-tagged human beta-catenin (1 to 781 residues) expressed in Escherichia coli DE3/N-terminal FAM-tagged human BCL9 (350 to 375 residues) protein-protein interaction incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 670.86, ALogP 4.03, HBA 7, HBD 4, PSA 148.92, QED 0.23
Compound (SMILES): Cl.O=C1OC(CCCN2CCN(C(=O)c3ccc(Cl)cc3)CC2)c2ccccc21
InChIKey: UVPAATLRZNXQPM-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from rat GluN2B assessed as inhibition constant measured after 120 mins by competitive binding assay
Measurement: Ki = 12.74 nM (pChEMBL 7.889999866485596)
Descriptors: MW 398.89, ALogP 3.79, HBA 4, HBD 0, PSA 49.85, QED 0.72
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)Nc3ccc(S(N)(=O)=O)cc3)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O
InChIKey: ABRIFKZZQAYJES-PDOICOKGSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 (alpha) catalytic activity assessed as inhibition constant by CO2 hydration - stopped-flow kinetic assay
Measurement: Ki = 369.6 nM (pChEMBL 6.429999828338623)
Descriptors: MW 563.61, ALogP 0.53, HBA 8, HBD 6, PSA 208.23, QED 0.26
Compound (SMILES): O=C(O)CC(O)(CCc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: PQWDAACWHGFWSH-UHFFFAOYSA-N
Target: Na(+)/citrate cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q86YT5
Assay: Inhibition of human SLC13A5 transfected in HEK293T cells incubated for 30 mins by D4-citrate uptake assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 314.34, ALogP 2.58, HBA 3, HBD 3, PSA 94.83, QED 0.73
Compound (SMILES): CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)N(C(=O)COc3ccccc3)C[C@@H]21
InChIKey: WSVWWSLUPXQXHY-UHBFJLORSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS-CoV MPro transfected in Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQSGFRKM-E(Edans)-NH2 as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by FRET assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 427.5, ALogP 0.76, HBA 5, HBD 2, PSA 104.81, QED 0.6
Compound (SMILES): O=C1CCc2ccc(-c3ccc4nnc(Cc5ccc6ncccc6c5)n4n3)cc21
InChIKey: SUQKNGMRGWCYMD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) preincubated for 10 mins followed by substrate and ATP addition measured after 50 mins by fluorescence based microtiter-plate reader analysis
Measurement: IC50 = 8.61 nM (pChEMBL 8.0600004196167)
Descriptors: MW 391.43, ALogP 4.06, HBA 6, HBD 0, PSA 73.04, QED 0.46
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Nc3ccc4c(-c5cn[nH]c5)n[nH]c4c3)c2)n(-c2ccc(F)c(F)c2)n1
InChIKey: JZORFWRZZRNPER-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 567.6, ALogP 7.1, HBA 6, HBD 5, PSA 128.34, QED 0.15
Compound (SMILES): O=C1c2cccc3c(Br)ccc(c23)C(=O)N1CC1CN(Cc2ccccc2)CCO1
InChIKey: CWTSMMOBJZNRJV-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ER as substrate in presence of NADPH by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 465.35, ALogP 4.1, HBA 4, HBD 0, PSA 49.85, QED 0.54
Compound (SMILES): COc1cc(CO)ccc1Cn1cnc2nc(N)nc(NCC3CCCCC3)c21
InChIKey: IQUKLJZTJGSOLN-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK-blue TLR cells measured for 18 to 19 hrs by SEAP reporter gene based assay
Measurement: EC50 = 1091 nM (pChEMBL 5.960000038146973)
Descriptors: MW 396.5, ALogP 2.95, HBA 8, HBD 3, PSA 111.11, QED 0.56
Compound (SMILES): COc1cc(C#N)ccc1N1C2CCC1CN(C[C@](C)(O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1)C2
InChIKey: HSZQSERKIKPYMT-FGJIOPLASA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCaP cells assessed as reduction in R1881-induced AR transcriptional activity preincubated for 60 mins followed by R1881 addition and measured after 24 hrs by Steady-Glo reagent based luciferase assay
Measurement: IC50 = 1585 nM (pChEMBL 5.800000190734863)
Descriptors: MW 513.52, ALogP 3.5, HBA 7, HBD 2, PSA 112.62, QED 0.61
Compound (SMILES): CP(C)(=O)c1cccc2c(-c3nc(NCC4CCNC4)nc4ccsc34)c[nH]c12
InChIKey: MEFDJWAWYLVECZ-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of human His-tagged CDK7/cyclin H/MNAT1 expressed in baculovirus infected insect cells preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 425.5, ALogP 4.11, HBA 6, HBD 3, PSA 82.7, QED 0.42
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4ccccc4NC(=O)c4ccccc4O)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: LPEHCOVNPJPXQT-YXDXVGDMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat MOR receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting method
Measurement: Ki = 681.9 nM (pChEMBL 6.170000076293945)
Descriptors: MW 592.74, ALogP 6.05, HBA 6, HBD 2, PSA 80.26, QED 0.35
Compound (SMILES): C[C@@H](COCCC(=O)N1CCN(c2ncc(OCCCCCC(=O)NO)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: QRJCYDQKIHFVQC-KRWDZBQOSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of N-terminal FLAG tagged human PARP7 (400 to 657 residues) preincubated for 10 mins followed by PARP substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 600.6, ALogP 1.58, HBA 11, HBD 4, PSA 174.9, QED 0.13
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(C#CCCCCCCCCNC)cc3)nc3ccccc3c2[nH]1
InChIKey: FXGQGAORSWRBFP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 0.1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 523.77, ALogP 8.84, HBA 4, HBD 3, PSA 65.63, QED 0.11
Compound (SMILES): CC(C)Cc1cc(-c2cccc(C(=O)Cn3ccnc3C(C)(C)C)c2)c(S(=O)(=O)Nc2ncc(F)cn2)s1.O=C(O)C(F)(F)F
InChIKey: VZDNJJNRMYYFQW-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I][Sar1 Ile8]-angiotensin II binding to human AT2R expressed in HEK293 cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 555.7, ALogP 5.72, HBA 8, HBD 1, PSA 106.84, QED 0.26
Compound (SMILES): COc1cccc([C@H]2C(=O)N(C3CCN(C(=O)n4cncn4)CC3)[C@@H]2c2cccc(OC)c2)c1
InChIKey: COQCIWLOVFZURQ-DHIUTWEWSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL (1 to 303 residues) expressed in human HeLa cells using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 20 mins by scintillation counting analysis
Measurement: IC50 = 8.34 nM (pChEMBL 8.079999923706055)
Descriptors: MW 461.52, ALogP 3.1, HBA 7, HBD 0, PSA 89.79, QED 0.54
Compound (SMILES): O=C(COc1ccc(Br)cc1F)c1ccc(O)c(F)c1
InChIKey: OKBMPHGOGUDZCR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Antagonist activity against rat mGlu7 activation transfected in HEK293 cells co-transfected with chimeric Gqi9 incubated for 24 hrs in presence of LSP4-2022 by IP-one HTRF assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 343.12, ALogP 3.69, HBA 3, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): CC(=O)N[C@H]1Cc2ccc(cc2)OCCCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: RJBLHAMXODQZMM-YDPTYEFTSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor Xa (unknown origin) using Bz-lle-Glu-Gly-Arg-pNA as chromogenic substrate preincubated for 30 mins followed by substrate addition by absorbance based analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 754.91, ALogP 2.75, HBA 9, HBD 7, PSA 217.49, QED 0.05
Compound (SMILES): COCCn1cc(-c2ccc(Nc3nccc4c3c(=O)c(-c3ccc(F)cc3)cn4C(C)C)cc2F)c2c(N)ncnc21
InChIKey: GASTXCHHRYROTN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by ELISA analysis
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 581.63, ALogP 6.31, HBA 9, HBD 2, PSA 112.88, QED 0.22
Compound (SMILES): COc1ncc(-c2cc(OC3CCOCC3)c3ncnc(C)c3c2)cc1/N=N\c1ccccc1-c1ccccc1
InChIKey: PSYRJQRFJSEGCU-KRYSQPQISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) preincubated for 30 sec under shaking condition followed by 15 mins incubation at 25 degreeC and measured after 60 mins of substrate addition (compound prepared in presence of 365 nm UV light irradiation) by ADP-Glo reagent based assay
Measurement: IC50 = 914.3 nM (pChEMBL 6.039999961853027)
Descriptors: MW 531.62, ALogP 7.65, HBA 8, HBD 0, PSA 91.08, QED 0.2
Compound (SMILES): N=C(Nc1ccc2c(c1)CNCC2)c1cccs1
InChIKey: YAUBARALXQKENX-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat cerebellum nNOS
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 257.36, ALogP 2.83, HBA 3, HBD 3, PSA 47.91, QED 0.57
Compound (SMILES): CCOc1cccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN(C)C)c1
InChIKey: NQEGKRZVOBTSBV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETDB1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15047
Assay: Binding affinity to SETDB1 (unknown origin) assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 440.93, ALogP 4.34, HBA 5, HBD 0, PSA 62.99, QED 0.55
Compound (SMILES): c1nc(N2CCCC2C2CCOCC2)c2cc(-c3ccc(CN4CCOCC4)cc3)[nH]c2n1
InChIKey: MHAKTOYFKQNDKX-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using EEEIYGEFE as substrate in presence of ATP by Z-LYTE based FRET assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 447.58, ALogP 3.85, HBA 6, HBD 1, PSA 66.51, QED 0.64
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(C#CCCCCCCCCC(=O)O)cc3)nc3ccccc3c2[nH]1
InChIKey: ZXYKWVISFGDTRJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 0.1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 538.74, ALogP 9.1, HBA 4, HBD 3, PSA 90.9, QED 0.1
Compound (SMILES): CCCC(CCC)c1nc2c(Oc3ccccc3)nc3ccccc3c2[nH]1
InChIKey: HJRYSHKBWWEXLB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 0.1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 21.38 nM (pChEMBL 7.670000076293945)
Descriptors: MW 359.47, ALogP 6.59, HBA 3, HBD 1, PSA 50.8, QED 0.4
Compound (SMILES): O=C1CCOc2ccc(-c3ccc4nnc(Cc5ccc6c(c5)OCCO6)n4n3)cc21
InChIKey: PKABRZYPQHIJOV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) preincubated for 10 mins followed by substrate and ATP addition measured after 50 mins by fluorescence based microtiter-plate reader analysis
Measurement: IC50 = 113.4 nM (pChEMBL 6.949999809265137)
Descriptors: MW 414.42, ALogP 3.12, HBA 8, HBD 0, PSA 87.84, QED 0.51
Compound (SMILES): CC(O)(C#Cc1cc2n(n1)CCCN2c1ccnc(Nc2ccccc2)n1)c1nccs1
InChIKey: MCMAMVFLTAFBCE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase
Measurement: IC50 = 4.76 nM (pChEMBL 8.319999694824219)
Descriptors: MW 443.54, ALogP 3.67, HBA 9, HBD 2, PSA 91.99, QED 0.47
Compound (SMILES): COC(=O)C[S+]([O-])c1ccc(C(=O)N2CCN(c3cccc(Cl)c3)[C@H](C)C2)cc1[N+](=O)[O-]
InChIKey: IAXBJPDGMSNPCV-BUBDEBHSSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL overexpressing HEK293T using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured every 5 mins for 60 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 479.94, ALogP 2.88, HBA 7, HBD 0, PSA 116.05, QED 0.27
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(CCCN=[N+]=[N-])cc1
InChIKey: GCXRBEQINCIDLM-AWEZNQCLSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at beta-2 AR (unknown origin) overexpressed in HEK293 cell membrane assessed as inhibition of ISO-induced cAMP production at EC80 preincubated for 15 mins followed by agonist addition measured after 30 mins by TR-FRET assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 292.38, ALogP 2.67, HBA 4, HBD 2, PSA 90.25, QED 0.3
Compound (SMILES): COc1cc(C)ccc1NC(=O)C1(c2ccccc2C(C)C)CN(C(=O)CCC(=O)O)C1
InChIKey: SSHJWASAFPBBNW-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPAR1 in Tango EDG2-bla U2OS human cells assessed as LPA-induced beta-arrestin-2 recruitment pretreated with compound for 30 mins followed by LPA-induction and measured after 16 hrs by FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 438.52, ALogP 3.71, HBA 4, HBD 2, PSA 95.94, QED 0.66
Compound (SMILES): Cn1cnc(Cn2c(=O)cc(Nc3cc4cn(C)nc4cc3Cl)n(Cc3cc(F)c(F)cc3F)c2=O)n1
InChIKey: LHWFSCKGLKPNMS-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLp by mass spectrometry
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 530.9, ALogP 2.94, HBA 10, HBD 1, PSA 104.56, QED 0.34
Compound (SMILES): CCOc1ccc2c(c1)c[n+](CCO)c1ccc(OC)cc21.[Br-]
InChIKey: BQDDWIRPGHWPHU-UHFFFAOYSA-M
Target: Protein phosphatase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P35813
Assay: Inhibition of recombinant human PPM1A using pNPP as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by absorbance based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 298.36, ALogP 2.68, HBA 3, HBD 1, PSA 42.57, QED 0.58
Compound (SMILES): CN1CCN(C(c2ccc(O)nc2)c2nnnn2CCc2ccccc2)CC1
InChIKey: IOOLBHAMVOZBEG-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Positive allosteric modulation of EAAT3 (unknown origin) transfected in African green monkey COS-7 cells assessed as increase in glutamate uptake preincubated for 10 mins followed by 3-H-L-glutamate addition and measured after 10 mins by scintillation counter analysis
Measurement: EC50 = 1.55 nM (pChEMBL 8.8100004196167)
Descriptors: MW 379.47, ALogP 1.35, HBA 8, HBD 1, PSA 83.2, QED 0.69
Compound (SMILES): O=C(c1ccco1)N1CCN(C2CCN(c3ccccc3)CC2)CC1
InChIKey: KVMLSNMTOXSTIK-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Competitive binding affinity to CXCR4 (unknown origin) assessed as inhibition of CXCR4 to TN14003 interaction preincubated for 10 mins followed by compound washout and subsequent TN14003 addition for 30 mins prior to incubation under dark condition for 30 mins by DAPI staining based laser scanning confocal microscopic analysis
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 339.44, ALogP 2.71, HBA 4, HBD 0, PSA 39.93, QED 0.86
Compound (SMILES): COc1cc(F)c(O[C@H]2CC[C@@](C)(C(=O)O)CC2)cc1C(=O)N[C@@H]1CCC[C@@H]1C(=O)Nc1ccc(F)c(S(F)(F)(F)(F)F)c1
InChIKey: DXODDNYVIQTYMZ-NESSLERHSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in T-Rex-CHO-K1 cells assessed as stimulation of cAMP production incubated for 45 mins by HTRF assay
Measurement: EC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 656.62, ALogP 7.58, HBA 5, HBD 3, PSA 113.96, QED 0.24
Compound (SMILES): COc1ccc(NC(=O)C2(NC(=O)NCCc3c[nH]c4ccccc34)CCCCC2)cc1
InChIKey: ZBWLYNZCSPPPLW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of TRPV1 channel activation by calcium uptake assay
Measurement: IC50 = 934.2 nM (pChEMBL 6.03000020980835)
Descriptors: MW 434.54, ALogP 4.36, HBA 3, HBD 4, PSA 95.25, QED 0.44
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cc(NC3CN(C(=O)CN4CCOCC4)C3)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIKey: LBZGKECCBYGEHP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to his6-tagged human BRD4 BD1 (44 to 168 residues) expressed in Escherichia coli Rossetta BL21 (DE3) cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 61.3 nM (pChEMBL 7.210000038146973)
Descriptors: MW 710.86, ALogP 3.33, HBA 11, HBD 2, PSA 143.69, QED 0.21
Compound (SMILES): CNC(=O)Oc1cc2c(cc1F)nc(-c1ccc3ccccc3c1)n2-c1ccnc(N[C@@H]2CCCN(C(=O)C3CC3)C2)n1
InChIKey: BPAKBBJBLXVUPC-HSZRJFAPSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) by HotSpot assay
Measurement: IC50 = 2.203 nM (pChEMBL 8.65999984741211)
Descriptors: MW 579.64, ALogP 5.31, HBA 8, HBD 2, PSA 114.27, QED 0.28
Compound (SMILES): CC1CCN(c2cc(Cl)nc(OCCC(=O)O)n2)c2cc(Cl)ccc21
InChIKey: YBFGDRVCYGBRMC-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Partial agonist activity at recombinant human RXR alpha LBD (223 to 462 residues) expressed in Escherichia coli Rosetta incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 382.25, ALogP 4.28, HBA 5, HBD 1, PSA 75.55, QED 0.78
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(C#CCCCCNC(=O)OC(C)(C)C)cc3)nc3ccccc3c2[nH]1
InChIKey: VQQRUWOWUGNUSR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 0.1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 15.49 nM (pChEMBL 7.809999942779541)
Descriptors: MW 553.75, ALogP 8.59, HBA 5, HBD 3, PSA 91.93, QED 0.13
Compound (SMILES): COc1cc(NC(=O)CSc2nnc(-c3ccc4ncccc4c3)o2)cc(OC)c1OC
InChIKey: VGKXGQMOBBZTEE-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus H5N1 Neuraminidase H274Y mutant using MUNANA as substrate
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 452.49, ALogP 4.04, HBA 9, HBD 1, PSA 108.6, QED 0.4
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC1CCN(Cc2ccco2)C1=O)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: CPFGWSILNWTAEQ-VKAKSYSVSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full length N-terminal his6-tagged SARS-CoV-2 3CL protease using FAM-SAVLQ as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 572.64, ALogP -0.01, HBA 9, HBD 5, PSA 204.58, QED 0.2
Compound (SMILES): CCN(C)CCN(CC)C(=O)CNCc1cc(C(=O)O)ccn1
InChIKey: VREPVSZUWFUTDM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin) incubated for 2 hrs by Alphascreen assay
Measurement: IC50 = 6.94 nM (pChEMBL 8.15999984741211)
Descriptors: MW 322.41, ALogP 0.67, HBA 5, HBD 2, PSA 85.77, QED 0.66
Compound (SMILES): Cc1c(Nc2c(F)ccc(NS(=O)(=O)CC3CC3)c2Cl)ccc2ncn(C)c(=O)c12
InChIKey: MJXIXQYIMFYSNU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: BRAF V600E and V600K Enzyme Assay: A competitive displacement assay was configured for B-Raf that monitors the amount of a fluorescently-tagged tracer bound to B-Raf via TR-FRET from an anti-tag Eu-labeled antibody also bound to B-Raf. For full-length FLAG-tagged B-Raf(V600E), the assay mixtures consisted of 25 mM K+HEPES, pH 7.4, 10 mM MgCl2, 0.01% Triton X-100, 1 mM DTT, 2% DMSO (from compound), 50 nM Tracer 1710 (ThermoFisher, PR9176A), 0.5 nM Eu anti-FLAG (M2)-cryptate Ab (Cisbio, 61FG2KLB) and 5 nM full-length, N-terminally FLAG-tagged B-Raf(V600E) (Origene Technologies, TP700031. When B-Raf(V600K) was assayed, the following substitutions were made: 15 nM Tracer 178 (ThermoFisher, PV5593), 2 nM Eu-anti-GST Ab (ThermoFisher, PV5595) and 5 nM N-terminally GST-tagged B-Raf(V600K) (331-end, SignalChem, B08-12DG). Compounds were typically diluted in DMSO across an 11-point dosing range created using a 3-fold serial dilution protocol at a top dose of 10 μM. The assay was run in 384-well, polystyrene, low-volume, non-treated, white microtiter plates (Costar 4512) in a final volume of 12 μL. Low control wells included 1 μM of a potent B-Raf inhibitor as a control.
Measurement: IC50 = 66.1 nM (pChEMBL 7.179999828338623)
Descriptors: MW 450.92, ALogP 3.93, HBA 6, HBD 2, PSA 93.09, QED 0.59
Compound (SMILES): CCOc1ccccc1-c1n[nH]c2ncc(-c3ccc(N4CCN(C)CC4)cc3)cc12
InChIKey: YBFKNFLCXNGHQW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) preincubated for 10 mins followed by ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 159.6 nM (pChEMBL 6.800000190734863)
Descriptors: MW 413.53, ALogP 4.44, HBA 5, HBD 1, PSA 57.28, QED 0.52
Compound (SMILES): Oc1cc(O)c2c(c1)CC(C1CCCCC1)NC2
InChIKey: ANEDHHRAYRUXEJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using KISGRLSPIMTEQ as substrate incubated for 30 mins in presence of ATP by UFLC-based fluorimetric analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 247.34, ALogP 2.69, HBA 3, HBD 3, PSA 52.49, QED 0.71
Compound (SMILES): CN1CCN(c2nc(-c3ccc(NC(=O)Nc4ccc5c(c4)COC5=O)cc3)nc(N3CCOCC3)n2)CC1
InChIKey: AAJQCSICTDAGMQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by Lance ultra assay
Measurement: IC50 = 28.5 nM (pChEMBL 7.539999961853027)
Descriptors: MW 530.59, ALogP 2.44, HBA 10, HBD 2, PSA 125.05, QED 0.48
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(-c2ncc(CNc3ccccc3)s2)cc1
InChIKey: RBVOLVRZLYKTAA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Leu-Gly-Lys (Ac)-AMC as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 45 mins by TECAN microtiter plate reader analysis
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 400.51, ALogP 5.26, HBA 5, HBD 3, PSA 80.04, QED 0.39
Compound (SMILES): COc1cc(N2C3CCC2CN(c2cc(-c4ccccc4O)nnc2N)C3)ccn1
InChIKey: XMCUMWPAQOSMGV-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Binding affinity to his-tagged BRM bromodomain (unknown origin) by alpha-LISA assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 404.47, ALogP 2.69, HBA 8, HBD 2, PSA 100.63, QED 0.68
Compound (SMILES): COc1cnc2c(-c3nc4ccc5c(c4s3)OC[C@H](COC(=O)Nc3cnc(C)nc3)O5)cc(C)cc2n1
InChIKey: LVYZBDLUUNXTHZ-MRXNPFEDSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at full length human PAR4 expressed in HEK293 cells measured after 30 mins by FLIPR calcium mobilization assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 530.57, ALogP 4.71, HBA 11, HBD 1, PSA 130.47, QED 0.34
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: VPDNRKHEKKMOBV-UDVPIEQESA-N
Target: Methylcytosine dioxygenase TET1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NFU7
Assay: Inhibition of N-terminal 3xFlag-tagged recombinant human TET1 catalytic domain (E1418 to V2136 residues) expressed in baculovirus infected Sf9 cells using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 1998.21
Compound (SMILES): CC1(c2ccccc2)CCc2cncc(-c3ccc(C(F)(F)F)cc3F)c21
InChIKey: GWBPQYFAEYFDLO-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of CYP11B2 (unknown origin)
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 371.38, ALogP 6.16, HBA 1, HBD 0, PSA 12.89, QED 0.49
Compound (SMILES): Nc1ccccc1NC(=O)Cc1ccc2ncccc2c1
InChIKey: JQDHLHLFXALPGF-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 277.33, ALogP 3, HBA 3, HBD 2, PSA 68.01, QED 0.72
Compound (SMILES): O=C1c2ccccc2C[C@@H]1Sc1nnnn1-c1ccccc1F
InChIKey: CGOGLEOWUAVAKV-AWEZNQCLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 30 mins by Ellman's method
Measurement: IC50 = 4040 nM (pChEMBL 5.389999866485596)
Descriptors: MW 326.36, ALogP 2.7, HBA 6, HBD 0, PSA 60.67, QED 0.74
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O/N=C/c2ccc(OCc3ccccc3)cc2)c(Cl)cc1Cl
InChIKey: APKRUFZWCXUXRY-BRJLIKDPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 479.34, ALogP 4.41, HBA 6, HBD 1, PSA 108.05, QED 0.31
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: YKQDMQZGMNCSKU-BCAJSGDVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1 receptor expressed in HEK293 cells assessed as cAMP level measured after 60 mins by HTRF based assay
Measurement: EC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 3929.29
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnc3[nH]c(-c4ccc(Cl)cc4)cc3c2)cs1
InChIKey: KXFGPRMBAWXWAV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Binding affinity to GST tagged ULK1 kinase domain (1 to 283 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells incubated for 1 hr by fluorescence based lanthascreen assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 435.86, ALogP 5.9, HBA 3, HBD 2, PSA 57.78, QED 0.42
Compound (SMILES): N#Cc1ccc2cc1OC/C=C\CNc1ncc(C(=O)NC3CCNCC3)c(n1)N2
InChIKey: SKHIHHSSPXZOHA-UPHRSURJSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) by MCE assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 405.46, ALogP 1.93, HBA 8, HBD 4, PSA 123.99, QED 0.56
Compound (SMILES): O=C(c1ccccc1Cl)c1cccn1CC12CC3CC(CC(C3)C1)C2
InChIKey: TZAYRALGHBBCCI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membrane incubated for 90 mins by competition binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.89, ALogP 5.59, HBA 2, HBD 0, PSA 22, QED 0.66
Compound (SMILES): C=CCN1CCN(Cc2c(O)ccc3c(C)cc(=O)oc23)CC1
InChIKey: HGTOYVIQASPNAA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA II
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 314.39, ALogP 2.11, HBA 5, HBD 1, PSA 56.92, QED 0.69
Compound (SMILES): C=CCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC=C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N2)C(=O)CCSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)CNC1=O
InChIKey: MXOIGXOKJAGUQN-HAQFKNNNSA-N
Target: Thymic stromal lymphopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: Q969D9
Assay: Binding affinity to TEV cleavable N-terminal 6xHN/ C-terminal Avi-tagged biotinylated human TSLP (29 to 159 residues) transfected in human Expi293F cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 1733.99
Compound (SMILES): Cc1cccc(OC(F)(F)C(=O)N[C@H]2CCNC[C@@H]2C)c1
InChIKey: NYKUYPQRUATFLJ-AAEUAGOBSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Agonist activity at SSTR4 (unknown origin) expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cellular cAMP level incubated for 30 mins by HTRF analysis
Measurement: EC50 = 1.122 nM (pChEMBL 8.949999809265137)
Descriptors: MW 298.33, ALogP 2.08, HBA 3, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): Cc1cc2c(C3(S(C)(=O)=O)CC3)cc(N3CCOC[C@H]3C)nc2n1-c1cc[nH]n1
InChIKey: QSXZZLFMNTXKLD-CQSZACIVSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXE1
Assay: Inhibition of human ATR/ATRIP using GST-tagged p53 as substrate in presence of 3 uM ATP by AlphaScreen assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 415.52, ALogP 2.32, HBA 7, HBD 1, PSA 93.11, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(N(C(=O)c2ccco2)[C@@H](C(=O)NC2CCCCC2)c2cccnc2)cc1
InChIKey: OXLNXQQCDCGFLH-RUZDIDTESA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of 2019-nCoV-2 3CLp using fluorescent substrate by FRET assay
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 459.59, ALogP 5.81, HBA 4, HBD 1, PSA 75.44, QED 0.5
Compound (SMILES): O=C(COc1ccc(C(F)(F)F)cc1)NC12CC(c3nnc([C@H]4C[C@@H](OC(F)(F)F)C4)o3)(C1)C2
InChIKey: KTISZAQWLDKRFC-QEJBIBHGSA-N
Target: Cyclic AMP-dependent transcription factor ATF-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P18848
Assay: Activation of ATF4 ( unknown origin) expressed in human H4 cells incubated for 24 hrs by reporter gene assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 491.39, ALogP 4.24, HBA 6, HBD 1, PSA 86.48, QED 0.58
Compound (SMILES): CC(C)C[C@H](NC(=O)CCl)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1
InChIKey: ZUPQECCZXKLCPT-CHQNGUEUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 main protease using DABCYL-KTSAVLQSGFRKME-EDANS as fluorescent substrate preincubated for 30 mins followed by substrate addition by FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 630.19, ALogP 4.01, HBA 4, HBD 5, PSA 132.19, QED 0.13
Compound (SMILES): N#Cc1ccc(CN2CCC(Nc3c(-c4cc[nH]n4)cnc4[nH]ccc34)CC2)cc1
InChIKey: QSHVZAGPZCYJAM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hrs by TR-FRET assay
Measurement: IC50 = 2561 nM (pChEMBL 5.590000152587891)
Descriptors: MW 397.49, ALogP 3.9, HBA 5, HBD 3, PSA 96.42, QED 0.47
Compound (SMILES): CN(C(=O)[C@H](Cc1ccccc1F)NC(=O)[C@@H](NC(=O)c1cccs1)C(C)(C)C)N(C#N)Cc1cccc(Cl)c1F
InChIKey: UNICQUXWGGDNLF-WIOPSUGQSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 main protease using Boc-Abu-Tle-Leu-Gln-AMC as substrate preincubated for 5 mins followed by enzyme addition and measured after 60 mins by fluorometric assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 602.11, ALogP 4.91, HBA 6, HBD 2, PSA 105.54, QED 0.2
Compound (SMILES): CC(C)C[C@H](NC(=O)Nc1ccc(Br)cc1)C(=O)NCc1cc(O)no1
InChIKey: WCGZSGWHOKVWEC-AWEZNQCLSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: FLIPR: HEK-Gα16 cells stably expressing the human FPR2 receptor was utilized. Cells were plated into 384-well poly-D-lysine coated plates at a density of 18,000 cells per well one day prior to use. The growth media was DMEM medium supplemented with 10% fetal bovine serum (FBS), 1% antibiotic-antimycotic, 50 μg/ml hygromycin, and 400 μg/ml geneticin. On the day of the experiment, the cells were washed twice with Hank's Balanced Salt Solution supplemented with 20 mM HEPES (HBSS/hepes buffer). The cells were then dye loaded with 2 μM Fluo-4 diluted in the HBSS/Hepes buffer and incubated at 37° C. for 40 minutes. Extracellular dye was removed by washing the cell plates four times prior to placing the plates in the FLIPR (Fluorometric Imaging Plate Reader, Molecular Devices). Ligands were diluted in HBSS/Hepes buffer and prepared in 384-well microplates. Data for Ca+2 responses were obtained in relative fluorescence units.
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 425.28, ALogP 3, HBA 5, HBD 4, PSA 116.49, QED 0.54
Compound (SMILES): CCCCCc1ccc(-c2cc(O)cc(=O)[nH]2)cc1
InChIKey: FGXQPGLJMDLYGF-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HTLA cells assessed as beta-arrestin recruitment incubated for 1 day by PRESTO-Tango assay
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 257.33, ALogP 3.48, HBA 2, HBD 2, PSA 53.09, QED 0.81
Compound (SMILES): Cc1ccc(C(C)C)cc1OCc1cn(CCCCCCOc2ccc3ccc(=O)oc3c2)nn1
InChIKey: IJLYXHYGMSORER-UHFFFAOYSA-N
Target: Alpha-amylase (SINGLE PROTEIN), Sus scrofa domesticus
UniProt: Q7M328
Assay: Inhibition of porcine pancreatic alpha-amylase using pNPG as substrate preincubated with compound for 20 mins followed by substrate addition measured after 1 hrs by absorbance based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 475.59, ALogP 6.03, HBA 7, HBD 0, PSA 79.38, QED 0.18
Compound (SMILES): Cc1cc(-c2nccn2CC2CCCOC2)cn(C)c1=O
InChIKey: SFARQUCQISUZAP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 30 mins under dark condition by TR-FRET assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 287.36, ALogP 1.98, HBA 5, HBD 0, PSA 49.05, QED 0.87
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: HWBJMURCMNTDLJ-ZNZOAAGHSA-N
Target: Methylcytosine dioxygenase TET1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NFU7
Assay: Inhibition of N-terminal 3xFlag-tagged recombinant human TET1 catalytic domain (E1418 to V2136 residues) expressed in baculovirus infected Sf9 cells using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 44668.36 nM (pChEMBL 4.349999904632568)
Descriptors: MW 2138.51
Compound (SMILES): CN(C)CCNC=C1C(=O)CC(c2ccc(Cl)cc2)CC1=O
InChIKey: QOZKYDMDHNRUNQ-PTNGSMBKSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Inhibition of N-terminal GST-tagged LC3B (unknown origin) measured for 18 hrs by fluorescence polarization assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 320.82, ALogP 2.39, HBA 4, HBD 1, PSA 49.41, QED 0.51
Compound (SMILES): O=C(CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)o1)Nc1ccc(F)cc1
InChIKey: XCMYPBCLHMXJGZ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Inhibition of GST-tagged human FKBP51 expressed in Escherichia coli BL21 (DE3) using NH2-EDASRMEEVD-COOH peptide as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by Alpha Screen assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 462.53, ALogP 3.39, HBA 7, HBD 1, PSA 105.4, QED 0.54
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CNC(=O)c1cc(S(=O)(=O)F)ccc1OC)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@]1(C)CCC/C=C\CCC[C@@](C)(C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)[C@@H](C)CC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: GYHHJVNKDYPFKU-OIRUIDJBSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of biotinylated BH3 peptide from N-terminal His6-tagged human Mcl-1 ligand binding domain (172 to 323 residues) expressed in Escherichia coli BL21(DE3) gold pLysS cells preincubated with protein for 2 hrs followed by incubation with BH3 peptide for 2 hrs by DELFIA assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1696.97
Compound (SMILES): COc1ccc(-c2cc(OCCCCCC(=O)Nc3ccccc3N)c3ncnc(C)c3c2)cn1
InChIKey: ICQVZAZNGKWAAN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 72.5 nM (pChEMBL 7.139999866485596)
Descriptors: MW 471.56, ALogP 5.17, HBA 7, HBD 2, PSA 112.25, QED 0.24
Compound (SMILES): COc1cncc(-c2ccc(Nc3ncc4c(n3)n(C3CCOCC3)c(=O)n4C)c(C)n2)c1
InChIKey: BQNWBIPJZOUDGD-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK incubated for 30 mins in presence of Mg/ATP by HTRF method
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 447.5, ALogP 3, HBA 10, HBD 1, PSA 108.98, QED 0.5
Compound (SMILES): O=C(Nc1cccc(CO)c1)c1cccn1Cc1ccc(F)cc1
InChIKey: RYCTYVZOVFRZQR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membrane incubated for 90 mins by competition binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.36, ALogP 3.42, HBA 3, HBD 2, PSA 54.26, QED 0.76
Compound (SMILES): COc1cc(S(=O)(=O)F)ccc1-c1c[nH]c2ncc(-c3cncc(C(=O)N(C)C)c3)cc12
InChIKey: VRPOFDRXTTXVAA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type N-terminal His tagged ABL kinase (unknown origin) using fluorescence-labelled substrate by off-chip mobility shift assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 454.48, ALogP 3.66, HBA 6, HBD 1, PSA 105.25, QED 0.46
Compound (SMILES): CN1CC(C)(C(O)(c2ccc(Cl)cc2)c2ccc(OC(F)(F)F)cc2)C1
InChIKey: IIJJFTVRHYAIKF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at human CCR6 expressed in HEK293 cells assessed as inhibition of CCL20-stimulated intracellular calcium mobilization by Fluo-8-AM based FLIPR analysis
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 385.81, ALogP 4.43, HBA 3, HBD 1, PSA 32.7, QED 0.84
Compound (SMILES): O=C1NCC[C@H]1C[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)COc1ccc(Cl)cc1Cl)C(=O)CF
InChIKey: WWGRMKHDNYYATC-JFAOBLJGSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLp using fluorogenic substrate by microplate reader
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 528.41, ALogP 2.55, HBA 5, HBD 2, PSA 104.81, QED 0.51
Compound (SMILES): Cc1nc(-c2ccnn2C)ccc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C
InChIKey: PSIZRUYYMIHSBP-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK incubated for 30 mins in presence of Mg/ATP by HTRF method
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 420.48, ALogP 2.33, HBA 10, HBD 1, PSA 104.68, QED 0.54
Compound (SMILES): CNC(=O)[C@H](NC(=O)c1cc(NC(=O)c2nc(C)ncc2OC)cc(B(O)O)c1)C1CCCCC1
InChIKey: CESBTLBDOMTXNR-LJQANCHMSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of full-length PDE3B (M1 to E1112 residues) (unknown origin) using FAM-cAMP as substrate incubated for 120 mins by TR-FRET IMAP assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 483.33
Compound (SMILES): COc1ccc2[nH]c(=O)c([C@H](c3nnnn3CCc3ccccc3)N3CCN(C4CCCCC4)CC3)cc2c1
InChIKey: ZVWPOIUAPXDLMB-MUUNZHRXSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Positive allosteric modulation of EAAT2 (unknown origin) transfected in African green monkey COS-7 cells assessed as increase in glutamate uptake preincubated for 10 mins followed by 3-H-L-glutamate addition and measured after 10 mins by scintillation counter analysis
Measurement: EC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 527.67, ALogP 3.81, HBA 8, HBD 1, PSA 92.17, QED 0.37
Compound (SMILES): Cn1cc(Nc2ncc(Cl)c(-c3csc(C(=O)NCc4ccc(F)c(Cl)c4)c3)n2)c(C(F)(F)F)n1
InChIKey: YDXBOPMUDKJXJF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) assessed as luminescence in presence of ATP incubated for 90 mins by ADP-Glo kinase assay
Measurement: IC50 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 545.35, ALogP 6.08, HBA 7, HBD 2, PSA 84.73, QED 0.29
Compound (SMILES): Cc1ccc(OCCN)cc1C(=O)N[C@H](C)c1cccc(-c2ccn[nH]2)c1
InChIKey: NEEZEHIAHLYCLB-OAHLLOKOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 BetaCoV/Wuhan/WIV04/2019 PLpro expressed in Escherichia coli BL21 (DE3) cells preincubated for 30 mins followed by substrate addition and measured after 1 hrs by FRET assay
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 364.45, ALogP 3.21, HBA 4, HBD 3, PSA 93.03, QED 0.6
Compound (SMILES): Cn1c(=O)cc(OCCCC(=O)NCc2ccc(F)cc2)c2ccccc21
InChIKey: UTOPSKABWAMYLK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) assessed as peptide-biotin titration - BRD4(1)/histone H4 peptide interaction by HTRF/EPIgeneous assay
Measurement: IC50 = 1688 nM (pChEMBL 5.769999980926514)
Descriptors: MW 368.41, ALogP 3.15, HBA 4, HBD 1, PSA 60.33, QED 0.65
Compound (SMILES): O=C1NC(=O)C(=C/C=C/c2cc(Cl)cc(Cl)c2)C(=O)N1
InChIKey: DFLDBGQUEKIUOM-OWOJBTEDSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A N24 deletion mutant using Abz-LPATG-Dnp as substrate preincubated for 20 mins followed by substrate addition by FRET assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 311.12, ALogP 2.3, HBA 3, HBD 2, PSA 75.27, QED 0.65
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3cc(C(=O)N[C@@H](C)CN4CCCC4)n(C)n3)n2)c1
InChIKey: FOOBTRPSYPGQSN-SFHVURJKSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant human N-terminal His/GST-tagged SYK (356 to 635 residues) expressed in baculovirus infected Sf21 cells using KKKKKEQE-DEPEGDYFEWLE as substrate preincubated for 30 mins followed by ATP and substrate addition and measured after 60 mins by KinaseGlo assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 433.56, ALogP 3.45, HBA 7, HBD 2, PSA 87.97, QED 0.59