lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NN(CCC(N)=O)C(=O)C(Cl)Cl
InChIKey: ZTQWWBOYSXXRPQ-UCFCWBNQSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro using Dabcyl-KTSAVLQSGFRKME-Edans as substrate measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 658.62, ALogP 3.48, HBA 7, HBD 4, PSA 169.16, QED 0.18
Compound (SMILES): CCOC(=O)c1ccc(-c2ccc(OCCCCOc3c(N)nc(N)nc3CC)cc2)cc1.Cl
InChIKey: RUNAQSYUMDINQG-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of wild type Plasmodium falciparum DHFR expressed in Escherichia coli BL21(DE3) pLysS cells assessed as inhibition constant using DHF as substrate measured for 80 sec in presence of NADPH
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 450.54, ALogP 4.29, HBA 8, HBD 2, PSA 122.58, QED 0.33
Compound (SMILES): NC(=O)c1ccc2c(c1F)[C@]1(CC[C@H](Oc3ncc(Cl)cc3Cl)CC1)C(=O)N2
InChIKey: QHGIMBGZGUTRQK-NTDHXHIGSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) using IP6 as substrate incubated for 30 mins in presence of ATP by ADPGlo enzymatic assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 424.26, ALogP 3.84, HBA 4, HBD 2, PSA 94.31, QED 0.78
Compound (SMILES): Cc1ncc(CNc2ncnc3c2sc2nc(C)c(Cl)c(C)c23)cn1.Cl
InChIKey: BIEJRYOISKHRCI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing chimeric Gqi5 in presence of acetylcholine by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.87, ALogP 4.22, HBA 7, HBD 1, PSA 76.48, QED 0.58
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]c2ccccc12)NCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: RZEDLBYZLHTYNU-LJAQVGFWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by microplate reader based analysis
Measurement: IC50 = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 498.67, ALogP 5.94, HBA 5, HBD 3, PSA 79.04, QED 0.17
Compound (SMILES): CN(C)c1ccc(Nc2nc(-c3cnc4ccccc4c3)nc3ccccc23)cc1
InChIKey: YUTKINZLPQIRPB-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in BL21(DE3) cells using H3K4me2 as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 391.48, ALogP 5.65, HBA 5, HBD 1, PSA 53.94, QED 0.43
Compound (SMILES): Cc1nc(Cc2ccc(-c3ccccc3)cc2)nc(C(=O)N[C@H](C)C(=O)O)c1O
InChIKey: RYWXUQFWLXUCRU-CQSZACIVSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.43, ALogP 2.95, HBA 5, HBD 3, PSA 112.41, QED 0.6
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc(C(F)(F)F)c(-c3cnn(C4CCCCC4)c3)n2)CC1
InChIKey: WLZKCCYFHBISQS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of N-terminal GST-tagged full-length human CDK2(1 to 298 residues) /FLAG-tagged human Cyclin E1 (1 to 410 residues) expressed in baculovirus-infected Sf21 cells incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 472.54, ALogP 3.7, HBA 7, HBD 1, PSA 93.01, QED 0.71
Compound (SMILES): O=C(NO)[C@H](NS(=O)(=O)c1ccc(-c2ccc(N3CCOCC3)cc2)cc1)C1CCN(C(=O)c2ccccc2)CC1
InChIKey: AYJBCWXNFAUXOO-MUUNZHRXSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP4
Assay: Inhibition of recombinant human full-length ADAMTS7 truncated before the C-terminal PLAC domain using FAM-Glu-Ala-Ala-Ala-Arg-Ala-Glu-Ala-Ala-Ala-Lys-TAMRA as substrate measured after 24 hrs by FRET assay
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 578.69, ALogP 2.89, HBA 7, HBD 3, PSA 128.28, QED 0.28
Compound (SMILES): CC(=O)c1c[nH]c(-c2sc(N(c3cn[nH]c3)C3CC3)nc2C(N)=O)c1
InChIKey: VZRQZCJPJKAAOA-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) in presence of ATP
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 356.41, ALogP 2.46, HBA 6, HBD 3, PSA 120.76, QED 0.59
Compound (SMILES): Cc1cccc(C)c1N1CC[C@@H](n2c(=O)n(Cc3ccccc3C(F)(F)F)c3ccccc32)C1
InChIKey: ITVYKTLJTOCIMT-OAQYLSRUSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at recombinant human ProLink-tagged C5aR1 expressed in CHO-K1 cells assessed as reduction in hC5a stimulated beta-arrestin-2 recruitment by DISCO assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 465.52, ALogP 5.94, HBA 4, HBD 0, PSA 30.17, QED 0.37
Compound (SMILES): C[C@@H]1CN(S(C)(=O)=O)CCN1Cc1cc2c(=O)n(C)cc(-c3ccccc3OCC3CC3)c2o1
InChIKey: FZFLGRAVZYFGBB-QGZVFWFLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 485.61, ALogP 3.05, HBA 7, HBD 0, PSA 84.99, QED 0.51
Compound (SMILES): Fc1ccccc1-c1cc(-c2ccc(NCc3cccnc3)cc2)no1
InChIKey: HIUQPYXZCZSVRO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 345.38, ALogP 5.15, HBA 4, HBD 1, PSA 50.95, QED 0.54
Compound (SMILES): N#CCCS(=O)(=O)C/C(=C\c1ccc(Br)cc1)C(=O)NCCc1ccccc1Cl
InChIKey: DKYHVJPUFQNAGN-NBVRZTHBSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin induced IL-1beta production by ELISA
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 495.83, ALogP 4.17, HBA 4, HBD 1, PSA 87.03, QED 0.53
Compound (SMILES): COc1ccc(C[C@H](N)C(=O)N[C@H]2[C@@H](O)[C@H](n3cnc4c(N(C)C)ncnc43)O[C@@H]2CCl)cc1
InChIKey: IFJSYCOHFPUYIL-NVWDDTSBSA-N
Target: Puromycin-sensitive aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P55786
Assay: Inhibition of human N-terminal His-tagged Puromycin-sensitive aminopeptidase extracted from Escherichia coli BL21 STAR (DE3) using alanine-4-methoxy-2-naphthylamide as substrate incubated for 30 mins by SpectraMax microplate reader analysis
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 489.96, ALogP 0.45, HBA 10, HBD 3, PSA 140.65, QED 0.38
Compound (SMILES): Cc1ccc(NC(=O)C2(c3ccccc3C(C)C)CN(CCCc3nnn[nH]3)C2)c(OC(F)F)n1
InChIKey: MGDKPMAQFAFWJY-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 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 485.54, ALogP 3.45, HBA 7, HBD 2, PSA 108.92, QED 0.45
Compound (SMILES): c1ccc(-c2cc(-c3ccc(NCc4cccnc4)cc3)no2)cc1
InChIKey: IEBUCFRRPZITAS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 327.39, ALogP 5.02, HBA 4, HBD 1, PSA 50.95, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)CCc1ccccc1)C(=O)N[C@H](B(O)O)C(C)C
InChIKey: KWPKWTQWDZNQAQ-GNKBHMEESA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of HTRA1 (unknown origin)
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 543.9
Compound (SMILES): CN1Cc2cc3c(cc2C1)C(=O)N(C1CCC(=O)NC1=O)C3
InChIKey: PRTGVDSIUYJKFP-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to GST-tagged wild-type human CRBN incubated for 3 hrs by TR-FRET assay
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 299.33, ALogP 0.39, HBA 4, HBD 1, PSA 69.72, QED 0.76
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)C[C@@H](C(=O)N2CCCC2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(Cl)cc2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O
InChIKey: HINGDMWBIZNJDO-UFSINOHBSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12D mutant/SOS1 (unknown origin) interaction by TR-FRET assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 1417.55
Compound (SMILES): CC1CCCN(Cc2ccc3nc(NC(=O)c4ccc(S(=O)(=O)NCCC#N)cc4)sc3c2)C1
InChIKey: ZXDUEVWSVNWONM-UHFFFAOYSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of PCSK9 transcriptional activity in human HepG2 cells by luciferase reporter based assay
Measurement: IC50 = 25870 nM (pChEMBL 4.590000152587891)
Descriptors: MW 497.65, ALogP 3.97, HBA 7, HBD 2, PSA 115.19, QED 0.46
Compound (SMILES): COCCOc1cc(N2C[C@@H](C)n3c(c(CCCOc4cc(C)c(Cl)c(C)c4)c4ccc(Cl)c(-c5c(C)nc(C)nc5C)c43)C2=O)c2c(cc(C(=O)O)n2C)c1OC
InChIKey: DYTDLOFZSVVDQJ-XMMPIXPASA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to His 6-fused Mcl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant incubated for 3 hrs by TR-FRET method
Measurement: Ki < 0.075 nM (pChEMBL 10.125)
Descriptors: MW 828.79, ALogP 9.4, HBA 10, HBD 1, PSA 130.17, QED 0.11
Compound (SMILES): CC(=O)C(C(C)=O)=C1N(CC2CC2)C2Cc3ccc(O)c4c3[C@]35CCN1[C@]23CCC(=O)C5O4
InChIKey: LQOGPRWMXHMFLZ-DMEXSXSMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR extracted from HEK293 cell membrane assessed as inhibition constant
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 448.52, ALogP 2.24, HBA 7, HBD 1, PSA 87.15, QED 0.43
Compound (SMILES): N[C@H](CO)C(=O)Nc1ccc(-c2ccnc3[nH]ccc23)cc1
InChIKey: FCOICKFQEQBZDZ-CQSZACIVSA-N
Target: Citron Rho-interacting kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14578
Assay: Inhibition of human recombinant CITK kinase domain assessed as phosphorylation of substrate ULight-ARTKQTARKSTGGKAPRICQLAGC measured after 30 mins by LANCE TR-FRET assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 296.33, ALogP 1.49, HBA 4, HBD 4, PSA 104.03, QED 0.59
Compound (SMILES): COc1cc(-c2ccn3nc(N)c(-c4cnn(C(C)C)c4)c3n2)cnc1OC
InChIKey: URSIUFOVWICYIY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 379.42, ALogP 2.84, HBA 9, HBD 1, PSA 105.38, QED 0.57
Compound (SMILES): CNS(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3ccccc3)n2)cc1
InChIKey: HDCZSXBTXOBWMR-UHFFFAOYSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXE1
Assay: Inhibition of human ATR/ATRIP complex using GST-cMyc-p53 substrate measured after 30 mins by HTRF based non-radioactive in vitro assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 383.43, ALogP 1.89, HBA 6, HBD 3, PSA 127.07, QED 0.62
Compound (SMILES): CCOC(=O)c1cc(=O)oc2cc(O)c(O)cc12
InChIKey: JNLQJJYMVWQTQR-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro using Dabcyl-KTSAVLQSGFRKME-Edans as substrate preincubated for 30 mins followed by substrate addition measured after 15 mins by FRET assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 250.21, ALogP 1.38, HBA 6, HBD 2, PSA 96.97, QED 0.47
Compound (SMILES): O=C(O)C(F)(F)F.O=S(=O)(c1ccc(OCCCN2CCOCC2)cc1)N1c2ccccc2Oc2ccccc21
InChIKey: RTBKQYGUNYEGEJ-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 in human SH-SY5Y cells assessed as inhibition of calcium influx preincubated 300 secs followed by addition of KCL/CaCl2 and measured for 300 secs in presence of Cav1 blocker nifedipine by calcium 6 dye based calcium influx assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 466.56, ALogP 4.42, HBA 6, HBD 0, PSA 68.31, QED 0.48
Compound (SMILES): Cc1ccc(CC(CNC(=O)c2ncco2)n2c(=N)n(Cc3ccc(C)cc3)c3ccccc32)cc1
InChIKey: QXONFKUBKSGBIK-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 479.58, ALogP 4.79, HBA 6, HBD 2, PSA 88.84, QED 0.34
Compound (SMILES): Cc1ccc(/C=N/NC(=O)Cn2c(=O)sc3ccccc32)s1
InChIKey: DGQYAHLSLFVNRY-LZYBPNLTSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 331.42, ALogP 2.58, HBA 6, HBD 1, PSA 63.46, QED 0.59
Compound (SMILES): CN(Cc1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1)Cc1ccsc1
InChIKey: LYPPXRDGIFOZKW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 421.52, ALogP 4.56, HBA 6, HBD 1, PSA 62.91, QED 0.42
Compound (SMILES): COc1cnc2c(-c3nc4c(Cl)cc5c(c4s3)OCC(COC(=O)Nc3ccc(F)nc3)O5)cc(C)cc2n1
InChIKey: LNKZFVATLOPJQY-UHFFFAOYSA-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 567.99, ALogP 5.8, HBA 10, HBD 1, PSA 117.58, QED 0.26
Compound (SMILES): COC(=O)N[C@H](C(=O)N1C[C@H](C(F)(F)F)C[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCCNC1=O)C(C)C
InChIKey: FFPNJVZOWXLPOB-QRJUGERDSA-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 by FRET assay
Measurement: Ki = 1.13 nM (pChEMBL 8.949999809265137)
Descriptors: MW 489.5, ALogP 1.07, HBA 6, HBD 3, PSA 140.63, QED 0.49
Compound (SMILES): O=C1[C@H](c2ccc(F)cc2)[C@@H](c2ccco2)N1C1CCN(C(=O)n2nnc3ccccc32)CC1
InChIKey: MLACAIBIVLGSSD-DHIUTWEWSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of rat MAGL expressed in human HeLa cells using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 30 mins by scintillation counting analysis
Measurement: IC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 459.48, ALogP 3.96, HBA 6, HBD 0, PSA 84.47, QED 0.43
Compound (SMILES): CC(C)C(=O)Nc1ccc(N(C)C)c(C(=O)NCc2cccc(-c3ccccc3)c2)c1
InChIKey: PVSCCQBVFDDFSY-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14721
Assay: Inhibition of human KV2.1 stably expressed in HEK293 cells by whole cell patch-clamp assay
Measurement: IC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 415.54, ALogP 4.94, HBA 3, HBD 2, PSA 61.44, QED 0.57
Compound (SMILES): COc1ncc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(-c2ccc3cn[nH]c3c2F)c1F
InChIKey: CHQGTQHJHLIIIB-UHFFFAOYSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 (unknown origin) using GFP-eIF2alpha as substrate incubated for 1.5 hrs in presence of ATP by plate reader analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 468.84, ALogP 4.51, HBA 5, HBD 2, PSA 96.97, QED 0.45
Compound (SMILES): O=C(O)c1ccc(-c2cc(C(F)(F)F)cc3ccoc23)cc1O
InChIKey: MDPUTMAHZLBSLP-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) by absorbance based assay
Measurement: IC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 322.24, ALogP 4.52, HBA 3, HBD 2, PSA 70.67, QED 0.73
Compound (SMILES): COC[C@H](Cc1ccc(C)cc1)n1c(=N)n(C(c2ccc(C)cc2)C(F)F)c2ccccc21
InChIKey: ZZZRJGAIICETHF-XADRRFQNSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 449.55, ALogP 5.82, HBA 4, HBD 1, PSA 42.94, QED 0.36
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)[C@@H](N)C1(CCN(c3cnc(Sc4ccnc(N)c4Cl)c(N)n3)CC1)C2
InChIKey: ZENYIHWHMPMJAN-LJQANCHMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of LN(pY)IDLDLV(dPEG8)LST(pY)ASINFQKASINFQK-NH2-activated SHP2 (unknown origin) using DiFMUP as substrate pretreated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 532.1, ALogP 3.09, HBA 10, HBD 3, PSA 154.11, QED 0.46
Compound (SMILES): Cc1ccc(OC2CCNCC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CNC3CCCC3)s2)c1
InChIKey: VLOZQEBQKSKWQO-JOCHJYFZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal his-tagged SARS CoV-2 PL protease (1564 to 1878 residues) expressed in BL21 (DE3) cells using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured for 15 mins by fluorescence based analysis
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 517.74, ALogP 6.38, HBA 5, HBD 3, PSA 62.39, QED 0.31
Compound (SMILES): CC(C)(C)[C@H](NC(=O)C(Cl)(Cl)Cl)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCCNC1=O)C2(C)C
InChIKey: RGMDNNAIECHXNR-KBCNZALWSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal hexa-histidine tagged SARS-CoV-2 main protease expressed in Escherichia coli BL21 (DE3) using HiLyte Fluor 488TM-ESATLQSGLRKAK-QXL520TM-NH2 as substrate by FRET assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 562.93, ALogP 2.3, HBA 5, HBD 3, PSA 131.4, QED 0.43
Compound (SMILES): NC(=O)c1nc(N(c2cnn(-c3ccncn3)c2)C2CC2)sc1-c1ccc[nH]1
InChIKey: KSHYABJHACXZLS-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) in presence of ATP
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 392.45, ALogP 2.51, HBA 8, HBD 2, PSA 118.61, QED 0.52
Compound (SMILES): CNC(=O)c1n[nH]c2c(F)c(-c3c(F)ccc(N(C)S(=O)(=O)c4cc(Cl)cnc4OC)c3F)ccc12
InChIKey: NYCULLQSLZYGMF-UHFFFAOYSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 (unknown origin) using GFP-eIF2alpha as substrate incubated for 1.5 hrs in presence of ATP by plate reader analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 539.92, ALogP 3.89, HBA 6, HBD 2, PSA 117.28, QED 0.38
Compound (SMILES): FC(F)Oc1cccc(-c2cc(-c3ccc(NCc4cccnc4)cc3)no2)c1
InChIKey: GQLKGWQEOIXTMG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 393.39, ALogP 5.62, HBA 5, HBD 1, PSA 60.18, QED 0.44
Compound (SMILES): Cl.O=C1COc2c(C(O)CNCCc3ccc(F)cc3)ccc(O)c2N1
InChIKey: OSSLGZIGLDAXIK-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoceptor expressed in HEK293 cells assessed as induction of accumulation of cAMP by HTRF assay
Measurement: EC50 = 3.715 nM (pChEMBL 8.430000305175781)
Descriptors: MW 346.36, ALogP 1.73, HBA 5, HBD 4, PSA 90.82, QED 0.47
Compound (SMILES): CS(=O)(=O)/C=C/CNC(=O)c1cc(-c2c(Cl)cccc2Cl)[nH]n1
InChIKey: ZCLCLHUCAVCFRP-XVNBXDOJSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of 6his-tagged N/C-terminal CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells preincubated with compound for 30 mins followed by peptide substrate addition and measured after 1.5 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 374.25, ALogP 2.67, HBA 4, HBD 2, PSA 91.92, QED 0.84
Compound (SMILES): COc1ncc(-c2ccc3cc(O)ccc3c2)cn1
InChIKey: YIRPEFJLKJLCII-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) expressed in Escherichia coli by FP assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 252.27, ALogP 3.01, HBA 4, HBD 1, PSA 55.24, QED 0.76
Compound (SMILES): COc1cccc(C(=O)OCc2ccccc2)c1OC(=O)N(C)OC
InChIKey: VFAPBXZQZMJVMN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 345.35, ALogP 3.04, HBA 6, HBD 0, PSA 74.3, QED 0.59
Compound (SMILES): Fc1cc(F)cc(Cc2ccc3[nH]nc(Nc4ncnc5cc(N6CCCCC6)ccc45)c3c2)c1
InChIKey: SCJAAYKNZPCSOO-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin) preincubated for 30 mins followed by ATP and U Light-poly GT addition and measured after 2 hrs by multilabel plate reader method
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 470.53, ALogP 6.11, HBA 5, HBD 2, PSA 69.73, QED 0.32
Compound (SMILES): CNC(=O)c1cc(NC(=O)c2cc(OC)c3ccc(OC)cc3n2)cc(B(O)O)c1
InChIKey: FEJUAJVOKTTYNK-UHFFFAOYSA-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 409.21
Compound (SMILES): COc1ccc2ncc(F)c(CCN3CCC(NCc4ccc(C)cc4)CC3)c2n1
InChIKey: QMBIGGCLOHYBHN-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pBR322 DNA as substrate incubated for 30 mins by ethidium bromide staining based agarose gel electrophoresis method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 408.52, ALogP 3.88, HBA 5, HBD 1, PSA 50.28, QED 0.64
Compound (SMILES): Cc1nc2sc3c(NC4CC4)nncc3c2c(C)c1Cl.Cl
InChIKey: AXMIOJUDTQWVBZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes at 1 uM preincubated for 5 mins followed by NADPH addition and measured upto 45 mins by LC-MS/MS analysis
Measurement: IC50 = 28800 nM (pChEMBL 4.539999961853027)
Descriptors: MW 304.81, ALogP 4.08, HBA 5, HBD 1, PSA 50.7, QED 0.77
Compound (SMILES): Cc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2sc(CN3CCCC3)cc2C)c1
InChIKey: CSQVFSSSFUJZCM-OAQYLSRUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal his-tagged SARS CoV-2 PL protease (1564 to 1878 residues) expressed in BL21 (DE3) cells using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured for 15 mins by fluorescence based analysis
Measurement: IC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 488.7, ALogP 5.5, HBA 5, HBD 3, PSA 56.4, QED 0.39
Compound (SMILES): O=C(CP(=O)(c1ccc(C(F)(F)F)cn1)c1ccc(C(F)(F)F)cn1)NCCSc1ccccc1C(F)(F)F
InChIKey: UUPKCTYTTCJUSH-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A6G7
Assay: Activation of N-terminal His-tagged recombinant Escherichia coli ClpP expressed in Escherichia coli SG1146(DE3) assessed as degradation of casein-FITC preincubated for 10 mins followed by casein addition measured for over 100 mins by fluorescence based assay
Measurement: EC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 601.43, ALogP 5.76, HBA 5, HBD 1, PSA 71.95, QED 0.15
Compound (SMILES): CC(C(C(=O)O)C(=O)O)[C@@H](O)[C@@H](O)[C@@H](O)CCP(=O)(O)O
InChIKey: PBPQQKVXKFBBKT-ADSCKCJESA-N
Target: Ribose-5-phosphate isomerase B (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKD7
Assay: Competitive inhibition of Mycobacterium tuberculosis RPIB assessed as inhibition constant using D-ribose-5-phosphate as substrate by Cheng-Prusoff equation analysis
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 330.23, ALogP -1.94, HBA 6, HBD 7, PSA 192.82, QED 0.18
Compound (SMILES): COc1ccc(OC)c(NC(=S)NNC(=O)c2cc3c([nH]c4ccccc43)c(-c3ccccc3)n2)c1
InChIKey: LUFCHPMLDGWKMO-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using pNPG as substrate incubated for 10 mins by absorbance based assay
Measurement: IC50 = 5170 nM (pChEMBL 5.289999961853027)
Descriptors: MW 497.58, ALogP 5.03, HBA 5, HBD 4, PSA 100.3, QED 0.2
Compound (SMILES): CC(C)(C)C(=O)/C(=N\Nc1ccc(Cl)cc1)Nc1cccc(F)c1
InChIKey: BNVQUUMPYIGLKS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Antagonist activity at human S1P3 receptor expressed in CHO-K1 cells assessed as inhibition of S1P-induced [Ca2+] level
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 347.82, ALogP 4.93, HBA 3, HBD 2, PSA 53.49, QED 0.47
Compound (SMILES): N#CCCS(=O)(=O)C/C(=C\c1ccc(Br)cc1)C(=O)NCCc1ccncc1
InChIKey: VLQADMHTMLLYHP-NBVRZTHBSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin induced IL-1beta production by ELISA
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 462.37, ALogP 2.91, HBA 5, HBD 1, PSA 99.92, QED 0.58
Compound (SMILES): OCCN1CCc2nc(OCc3cccc(-c4ccccc4Cl)c3Cl)ccc2C1
InChIKey: PLZHHEJGLUQQLA-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction by HTRF analysis
Measurement: IC50 = 95.06 nM (pChEMBL 7.019999980926514)
Descriptors: MW 429.35, ALogP 4.98, HBA 4, HBD 1, PSA 45.59, QED 0.6
Compound (SMILES): Cc1nc(N[C@H]2CCCN(CC(C)O)C2)nnc1-c1ccc2c(c1O)CCO2
InChIKey: CXGWJUPVGDOGNU-PYMCNQPYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in LPS/nigericin induced human THP-1 cells assessed as reduction in pyroptosis pretreated for 3 hrs in presence of LPS followed by nigericin addition and measured after 1 hr by resazurin dye based analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 385.47, ALogP 1.74, HBA 8, HBD 3, PSA 103.63, QED 0.72
Compound (SMILES): Cc1ccccc1-c1ncc2ccc(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C(C)C)cc3)c2n1
InChIKey: NUFGEWLSWVHTLI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of USP1-UAF1 complex (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based analysis
Measurement: IC50 = 510.6 nM (pChEMBL 6.289999961853027)
Descriptors: MW 503.53, ALogP 6.28, HBA 6, HBD 0, PSA 65.6, QED 0.28
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(C#Cc3ccc4c(c3)OCO4)CC2)s1
InChIKey: AWGRSWKUZOUOMG-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of GST-tagged human recombinant OGA using fuoresceinmono-beta-o-N-acetylglucosarnine as substrate incubated for 60 mins under dark condition by microplate reader based analysis
Measurement: IC50 = 9.53 nM (pChEMBL 8.020000457763672)
Descriptors: MW 383.47, ALogP 3.09, HBA 6, HBD 1, PSA 63.69, QED 0.83
Compound (SMILES): N#CCCS(=O)(=O)C/C(=C\c1ccc(Cl)cc1)C(=O)N1CCCC1
InChIKey: ZFMTYZABKRCDEX-NTCAYCPXSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin induced IL-1beta production by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.87, ALogP 2.67, HBA 4, HBD 0, PSA 78.24, QED 0.72
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: YUBCUMXEOAPFCE-QZWOBVHZSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Agonist activity at human GIPR expressed in CHO cells assessed as increase in cAMP production incubated for 30 mins by Eu-cAMP tracer based microplate reader analysis
Measurement: EC50 = 1.87 nM (pChEMBL 8.729999542236328)
Descriptors: MW 4186.67
Compound (SMILES): CNC(=O)c1ccc2c(-c3nc(N[C@H]4CCCNC4)nc4ccsc34)c[nH]c2c1P(C)(C)=O
InChIKey: KEOUPUFVTYPQHX-ZDUSSCGKSA-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 = 52.4 nM (pChEMBL 7.28000020980835)
Descriptors: MW 482.55, ALogP 3.61, HBA 7, HBD 4, PSA 111.8, QED 0.32
Compound (SMILES): Cc1ccc(C(C)C)cc1OCC(O)CNCCC1=CCCCC1
InChIKey: PODOMHGXKXAZSA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 331.5, ALogP 4.34, HBA 3, HBD 2, PSA 41.49, QED 0.52
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](CCCCNC(=N)NCCC)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: BWVHAZIIKXCXDT-BKFCSZODSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at C-terminal HA-tagged human MC4-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 5.495 nM (pChEMBL 8.260000228881836)
Descriptors: MW 1246.53
Compound (SMILES): C[C@]1(O)C[C@@H](c2ccc3cc(C(=O)N4CCCc5cnccc5C4)[nH]c3c2)C1
InChIKey: FUHZQTDDQKCNJM-OKDJAKQTSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of proMMP-9 (unknown origin)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 375.47, ALogP 3.78, HBA 3, HBD 2, PSA 69.22, QED 0.72
Compound (SMILES): CNc1nn(-c2cc(Cl)c(Oc3cc(C(C)C)c(=O)[nH]n3)c(Cl)c2)c(=O)[nH]c1=O
InChIKey: HBIVBWXCXZHNED-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Agonist activity at full length GST-tagged human THR-alpha LBD incubated for 1 hr in presence of fluorescein labeled SRC2-2 peptide by Lanthascreen TR-FRET assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 439.26, ALogP 2.27, HBA 8, HBD 3, PSA 134.76, QED 0.56
Compound (SMILES): COc1cc2c(NC3CCN(Cc4ccccc4)CC3)cc(C#N)nc2cc1OCCCN1CCCC1
InChIKey: YQKILGCNXZPMRW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) by AlphaLISA assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 499.66, ALogP 5.06, HBA 7, HBD 1, PSA 73.65, QED 0.39
Compound (SMILES): Cc1cc2ncnn2cc1C1CCN(S(=O)(=O)c2ccc3c(c2)CCO3)CC1
InChIKey: GBUWPPMCXJAMKW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization preincubated for 140 secs followed by acetylcholine addition at EC20 for 125 secs and further incubated with acetylcholine at EC80 at 90 secs by Fluo-4-AM dye based fluorescence analysis
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 398.49, ALogP 2.54, HBA 6, HBD 0, PSA 76.8, QED 0.68
Compound (SMILES): CC(C)(C#N)CN(c1cc(F)c(NC(=O)c2ccnn(-c3ccc(F)cc3)c2=O)cc1F)c1cccn2nccc12
InChIKey: IFACOHQKAFNVDN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Displacement of tracer 236 from N-terminal GST-tagged recombinant human MET D1228N mutant (956 to end residues) expressed in Sf9 insect cells incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 557.54, ALogP 5.24, HBA 8, HBD 1, PSA 108.32, QED 0.29
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: TWIDPQPCWAAJCP-DQAZYZLLSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Agonist activity at human GIPR expressed in CHO cells assessed as increase in cAMP production incubated for 30 mins by Eu-cAMP tracer based microplate reader analysis
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 4186.67
Compound (SMILES): CC(O)CN1CCC(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: ODOMUSOUPNPVSC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatum incubated for 120 mins by scintillation counting analysis
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 405.55, ALogP 5.27, HBA 3, HBD 1, PSA 23.47, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(O[C@H](C)CO)nc(N2CCOCC2)c1
InChIKey: ZJSBEDPQVKPACA-MOPGFXCFSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal GST fused wild type human BRAF (433 to 726 residues) expressed in Sf21 insect cells using MEK1 as substrate incubated for 90 mins by ADP-Glo assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 522.57, ALogP 4.46, HBA 6, HBD 2, PSA 87.16, QED 0.56
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(-c5ccc(NC(N)=O)cc5)coc4c3)cc2)CC1
InChIKey: UVOJVOHBYLNVCM-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of human ALK1 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 = 466 nM (pChEMBL 6.329999923706055)
Descriptors: MW 427.51, ALogP 4.4, HBA 5, HBD 2, PSA 87.63, QED 0.5
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)c2cc(C(F)(F)F)cnc2N2CCCC2)c1
InChIKey: AOFLLOVLNLMZAQ-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of recombinant human Nav1.8 expressed in HEK293 cells by whole cell patch clamp method
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 414.41, ALogP 2.6, HBA 5, HBD 2, PSA 105.39, QED 0.8
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)c2cc(C(F)(F)F)cnc2N2CCCC(F)(F)CC2)c1
InChIKey: VXLBIFPWORSXMK-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of recombinant human Nav1.8 expressed in HEK293 cells by whole cell patch clamp method
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 478.44, ALogP 3.63, HBA 5, HBD 2, PSA 105.39, QED 0.65
Compound (SMILES): COc1c(OC[C@H]2CCCO2)cc(N2C[C@@H](C)n3c(c(CCCOc4cc(C)c(Cl)c(C)c4)c4ccc(Cl)c(-c5c(C)ncnc5C)c43)C2=O)c2c1cc(C(=O)O)n2C
InChIKey: MMTUXEFQPNXDMF-LEAFIULHSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to His 6-fused Mcl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant incubated for 3 hrs by TR-FRET method
Measurement: Ki < 0.075 nM (pChEMBL 10.125)
Descriptors: MW 840.8, ALogP 9.63, HBA 10, HBD 1, PSA 130.17, QED 0.12
Compound (SMILES): CN(C)c1ccc(Nc2nc(-c3ccco3)nc3ccccc23)cc1
InChIKey: GSLQIEWXXQJVIR-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in BL21(DE3) cells using H3K4me2 as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 330.39, ALogP 4.7, HBA 5, HBD 1, PSA 54.19, QED 0.59
Compound (SMILES): NC(=O)c1nc(N(c2cnn(C3CC3)c2)C2CC2)sc1-c1ccc[nH]1
InChIKey: MDFANPFBBJWMTI-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) in presence of ATP
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 354.44, ALogP 3.07, HBA 6, HBD 2, PSA 92.83, QED 0.71
Compound (SMILES): O=C(NNC(=S)Nc1ccccc1)c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1
InChIKey: IOXUFBIDXFNFNX-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using pNPG as substrate incubated for 10 mins by absorbance based assay
Measurement: IC50 = 11020 nM (pChEMBL 4.960000038146973)
Descriptors: MW 437.53, ALogP 5.01, HBA 3, HBD 4, PSA 81.84, QED 0.24
Compound (SMILES): Cc1nc2ncnn2c(NCCCC(=O)O)c1Cc1cccc(N)c1
InChIKey: JVHDAALXWYXFOY-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 340.39, ALogP 1.88, HBA 7, HBD 3, PSA 118.43, QED 0.44
Compound (SMILES): N=C(N)NCCC[C@H]1/C=C/[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NCC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1
InChIKey: WRTAELXWQXVWDU-QJHYDDFTSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 (unknown origin)
Measurement: EC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 712.86, ALogP 0.61, HBA 7, HBD 11, PSA 260.43, QED 0.05
Compound (SMILES): CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O)[C@@H](C)O
InChIKey: HWEKBIYYUDHBTL-FWJNDSIBSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to N-terminal MDM2 (24 to 109 residues) (unknown origin) extracted from Escherichia coli BL21-Gold (DE3) assessed as dissociation constant by FRET analysis
Measurement: Kd = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 1701.99
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)NC[C@H]2CN(c3ccc(N4CCOCC4)c(F)c3)C(=O)O2)cc1
InChIKey: CEHWQEVJXPKGRZ-IBGZPJMESA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate
Measurement: IC50 = 19350 nM (pChEMBL 4.710000038146973)
Descriptors: MW 491.59, ALogP 3.26, HBA 6, HBD 1, PSA 88.18, QED 0.67
Compound (SMILES): c1cc(-c2coc3cc(-c4ccc(N5CCNCC5)cc4)cnc23)c2cccnc2c1
InChIKey: LDBDZEBZXYQPTJ-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of human ALK1 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 406.49, ALogP 5.12, HBA 5, HBD 1, PSA 54.19, QED 0.45
Compound (SMILES): CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(Cl)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1c1nncn1-c1cc(Cl)ccc1C(F)(F)F
InChIKey: NEUDLPNFJURTNQ-WHCFWRGISA-N
Target: Galectin-3 (SINGLE PROTEIN), Mus musculus
UniProt: P16110
Assay: Inhibition of his-tagged N-terminal recombinant mouse Gal-3 preincubated for 30 mins followed by Biotin-ASF addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 621.35, ALogP 4.18, HBA 10, HBD 2, PSA 120.34, QED 0.24
Compound (SMILES): CO[C@]1(C)[C@H](O)C(=O)C(C)=C2OC(=O)c3c(C)cc(O)c(C)c3O[C@@H]21
InChIKey: KMXWTZIYEQGIFH-SOLBZPMBSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 348.35, ALogP 1.55, HBA 7, HBD 2, PSA 102.29, QED 0.74
Compound (SMILES): O=C(NO)c1ccc(CN2CCc3[nH]c4ccc(F)cc4c3C2)cc1
InChIKey: UHZSNBMCVMJSHA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 10170 nM (pChEMBL 4.989999771118164)
Descriptors: MW 339.37, ALogP 2.98, HBA 3, HBD 3, PSA 68.36, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)OCc1ccccc1)C(=O)N[C@H](B(O)O)C(C)C
InChIKey: LNOLXETXAAVULJ-HJOGWXRNSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of HTRA1 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 545.87
Compound (SMILES): CCOc1cc(CN2CCC(F)(C(=O)Nc3ccc(C(=O)O)cc3)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: WBHBQEPDZVSCBP-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at N-terminal HA-tagged human SSTR5 expressed in CHO cells assessed as change in intracellular calcium level preincubated with agonist for 10 mins followed by compound addition by CRE-driven luciferase reporter based microplate reader
Measurement: IC50 = 3744 nM (pChEMBL 5.429999828338623)
Descriptors: MW 538.59, ALogP 5.93, HBA 5, HBD 2, PSA 88.1, QED 0.33
Compound (SMILES): C[C@@H]1CN(S(C)(=O)=O)CCN1Cc1cc2c(=O)n(C)cc(-c3cc(NS(C)(=O)=O)ccc3OCC3CC3)c2o1
InChIKey: JIMTXVMZWCCHMG-QGZVFWFLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 578.71, ALogP 2.42, HBA 9, HBD 1, PSA 131.16, QED 0.41
Compound (SMILES): CCc1cc(NC(=O)[C@H](N)CC(C)C)ccc1-c1ccnc2[nH]ccc12
InChIKey: XNKNEVGIJMESDH-LJQANCHMSA-N
Target: Citron Rho-interacting kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14578
Assay: Inhibition of human recombinant CITK kinase domain assessed as phosphorylation of substrate ULight-ARTKQTARKSTGGKAPRICQLAGC measured after 30 mins by LANCE TR-FRET assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 350.47, ALogP 4.1, HBA 3, HBD 3, PSA 83.8, QED 0.63
Compound (SMILES): CCCOc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1I
InChIKey: PSTVSISINCAWDS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR expressed in Escherichia coli BL21 (DE3) using DHF as substrate preincubated for 10 mins followed by substrate addition measured for 10 mins in presence of NADPH by spectrophotometry
Measurement: IC50 = 45.03 nM (pChEMBL 7.349999904632568)
Descriptors: MW 428.27, ALogP 3.95, HBA 6, HBD 2, PSA 96.28, QED 0.68
Compound (SMILES): N#Cc1ccc(C(=O)Oc2cncc(Cl)c2)c(F)c1
InChIKey: FBEGWWZAAAJJTM-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full-length SARS CoV-2 MPro expressed in Escherichia coli BL21(DE3) using Boc-Abu-Tle-Leu-Gln-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 276.65, ALogP 2.96, HBA 4, HBD 0, PSA 62.98, QED 0.79
Compound (SMILES): Cc1cncn1CCCn1cc(C2=C(c3ccccc3F)C(=O)NC2=O)c2ccccc21
InChIKey: GKDOFXZCMNCPLZ-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin)
Measurement: IC50 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 428.47, ALogP 3.94, HBA 5, HBD 1, PSA 68.92, QED 0.47
Compound (SMILES): CNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3cc(NC(=O)Nc4cc(C(C)(C)C)on4)ccc32)c1C
InChIKey: UEOXIHRLVDENPV-YBEGLDIGSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R (unknown origin) incubated for 30 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 476.54, ALogP 4.41, HBA 5, HBD 5, PSA 141.15, QED 0.35