lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCCCCCOc1ccc(-c2nnc(-c3ccccc3)s2)cc1)NO
InChIKey: NXYRQQOKODFMOD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa cell nuclear extract using Boc-Lys(Ac)-AMC or Boc-Lys(triflouroacetyl)-AMC as substrate incubated for 30 mins and measured by fluorescence assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 397.5, ALogP 4.71, HBA 6, HBD 2, PSA 84.34, QED 0.29
Compound (SMILES): CC(=O)N(C)c1ccccc1Oc1ccccc1
InChIKey: SRGCVHPINYBIOC-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Inhibition of TSPO receptor (unknown origin)
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 241.29, ALogP 3.46, HBA 2, HBD 0, PSA 29.54, QED 0.82
Compound (SMILES): COc1ccn2c(C(C)=O)cc(C(=O)Nc3cc(F)cc(-c4cnn(C)c4)c3F)c2c1
InChIKey: LRFDOXZJQREJOD-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His6-tagged human CBP bromodomain (1081 to 1197 residues) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by HTRF assay
Measurement: IC50 = 69.65 nM (pChEMBL 7.159999847412109)
Descriptors: MW 424.41, ALogP 4.08, HBA 6, HBD 1, PSA 77.63, QED 0.49
Compound (SMILES): O=P([O-])(O/C1=C/c2ccccc2/C=C\c2ccccc21)O/C1=C/c2ccccc2/C=C\c2ccccc21.[Na+]
InChIKey: MEFIMNXXSKAJLM-HVJINTJUSA-M
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as reduction in 6-OAU induced intracellular calcium response preincubated for 10 mins followed by agonist addition and measured after 1 min by calcium mobilization assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 502.51, ALogP 8.48, HBA 3, HBD 1, PSA 55.76, QED 0.28
Compound (SMILES): NC(=O)c1ccc(/C=C/CN(CC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1
InChIKey: OWKJDXNZBBQNIK-YLRUEWHGSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of recombinant NNMT (unknown origin) assessed as reduction in MNA concentration incubated for 10 mins measured after 30 mins by LC-MS/MS-MRM analysis
Measurement: IC50 = 10770 nM (pChEMBL 4.96999979019165)
Descriptors: MW 526.55, ALogP -1.06, HBA 12, HBD 6, PSA 228.96, QED 0.18
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2nc(C(C)(C)O)cnc21
InChIKey: QHCDMISXSDBVBY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 355.4, ALogP 1.65, HBA 7, HBD 4, PSA 140.28, QED 0.56
Compound (SMILES): Cc1cnc(Nc2cccc(C#N)c2)nc1Nc1ccc2oc(=O)[nH]c2c1
InChIKey: FKKDYXALQYMGCW-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/JAK3 in human primary T-cells assessed as reduction of IL-2 stimulated STAT5 phosphorylation preincubated for 1 hr followed by IL-2 stimulation for 15 mins by FACS method
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 358.36, ALogP 3.58, HBA 7, HBD 3, PSA 119.63, QED 0.51
Compound (SMILES): NS(=O)(=O)Oc1ccc(-c2cn(-c3cccc(Cl)c3)nn2)cc1
InChIKey: ACARVLMQBWILPQ-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS in human MCF7 cells using [3H]E1S as substrate incubated for 20 hrs by radioisotope cellular assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 350.79, ALogP 2.17, HBA 6, HBD 1, PSA 100.1, QED 0.78
Compound (SMILES): CS(=O)(=O)c1ccc(SCc2c[nH]c(=O)c(=O)[nH]2)cc1
InChIKey: DNHPSTANIRLJAO-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant full length human DAO preincubated with compound for 20 mins measured after 4 hrs by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 312.37, ALogP 0.76, HBA 5, HBD 2, PSA 99.86, QED 0.64
Compound (SMILES): O=C(NCCN1CCOCC1)c1nn(-c2ccc(Cl)cc2)c(=O)c2ccccc12
InChIKey: FGJFUKCFGXVOOA-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity at 5 uM by measuring adriamycin IC50 after 48 hrs by MTT assay
Measurement: IC50 = 13620 nM (pChEMBL 4.869999885559082)
Descriptors: MW 412.88, ALogP 2.1, HBA 6, HBD 1, PSA 76.46, QED 0.69
Compound (SMILES): Fc1ccc(CNc2nc(Nc3n[nH]c4ccccc34)c3cnn(C4CCOCC4)c3n2)c(F)c1
InChIKey: VPJYCXSZIMNWBJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of recombinant human PLK4 incubated for 60 mins by Lanthascreen Eu kinase binding assay
Measurement: IC50 = 535.8 nM (pChEMBL 6.269999980926514)
Descriptors: MW 476.49, ALogP 4.69, HBA 8, HBD 3, PSA 105.57, QED 0.33
Compound (SMILES): C=CC(=O)N1CCC(CNc2ncnc3[nH]cc(C(=O)NCCc4ccccc4)c23)CC1
InChIKey: RUTNNJITFQNSKJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) measured by ADP-Glo assay
Measurement: IC50 = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 432.53, ALogP 2.77, HBA 5, HBD 3, PSA 103.01, QED 0.48
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCN(C(=O)C1CCS(=O)(=O)CC1)C2
InChIKey: DDRXKTPRVSLWJP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro151788 from human recombinant alpha5beta3gamma2 GABAA receptor stably expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 499.56, ALogP 3.47, HBA 7, HBD 0, PSA 102.6, QED 0.53
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cc(-c6ccco6)c6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: ZVEYHVPOSVKJOI-INLCHHDGSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human wild type STING expressed in 293T cells by digitonin cell based assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 739.49, ALogP -0.48, HBA 20, HBD 7, PSA 329.9, QED 0.11
Compound (SMILES): [11CH3]Oc1ccc(Cl)c(C(=O)NCC23CC4(F)CC(F)(CC(F)(C4)C2)C3)c1
InChIKey: DWSQAAMUNCFYTG-BJUDXGSMSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7R
Measurement: IC50 = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 387.83, ALogP 4.57, HBA 2, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): O=C(O)[C@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3ccccc3)c2Br)cc1OCc1cccnc1
InChIKey: XVWWZNLVUMPOSM-VWLOTQADSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1 (unknown origin)/PD-L1 (unknown origin) interaction by HTRF binding assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 597.89, ALogP 5.86, HBA 6, HBD 3, PSA 100.91, QED 0.19
Compound (SMILES): Cc1ccc(-c2nc(N)nc3c2cnn3Cc2cccc(OCCCCCCC(=O)NO)c2)o1
InChIKey: UTQQHFAKUWFGCW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH5826 from human A2AAR incubated for 60 mins by scintillation counter analysis
Measurement: Ki = 52.8 nM (pChEMBL 7.28000020980835)
Descriptors: MW 464.53, ALogP 3.86, HBA 9, HBD 3, PSA 141.32, QED 0.17
Compound (SMILES): CC1(N)CCN(c2nc3[nH]nc(-c4cccc(Cl)c4Cl)c3c(=O)[nH]2)CC1
InChIKey: IQTJXOXWFRJRQG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of N-terminal his6-tagged wild type recombinant human SHP2 (1 to 597 residues) expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 6,8-difluoro-4-methylumbelliferyl phosphate as substrate pretreated for 30 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 393.28, ALogP 2.94, HBA 5, HBD 3, PSA 103.69, QED 0.62
Compound (SMILES): CC(C)n1cc(-c2ccnc3[nH]c(C4CCN(CC(=O)N(C)C)CC4)cc23)cnc1=O
InChIKey: HDEAHEWUERAEEM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using FITC-X-GSRTPMY-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins in the presence of 5 mM ATP by plate reader analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 422.53, ALogP 2.64, HBA 6, HBD 1, PSA 87.12, QED 0.68
Compound (SMILES): C/C(=C/CC/C(C)=C/CC/C(=C/C(=O)c1cc(O)ccc1O)C(=O)O)CO
InChIKey: NNMYUEIQQGJWFO-GPHFOOKYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by fluorescent inhibitor screening assay
Measurement: IC50 = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 374.43, ALogP 3.74, HBA 5, HBD 4, PSA 115.06, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2c(F)cccc2[nH]1)C(=O)NN(C[C@@H]1CCNC1=O)C(=O)[C@H](F)Cl
InChIKey: AZMUHUYPUWGKJR-IWEFOYFVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant full length SARS-CoV-2 3CLpro expressed in Escherichia coli using Ac-Abu-Tle-Leu-Gln-MCA as fluorogenic substrate preincubated for 30 mins followed by substrate addition and measured for 6 hrs by multimode plate reader analysis
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 497.93, ALogP 1.98, HBA 4, HBD 4, PSA 123.4, QED 0.33
Compound (SMILES): O=C(c1cccc(O)c1)N1CCC(Cc2cccc(Oc3cccc(C(F)(F)F)n3)c2)CC1
InChIKey: NDLOIUZOAJYRGW-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenylacetate as substrate incubated for 30 mins by microplate reader method
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 456.46, ALogP 5.69, HBA 4, HBD 1, PSA 62.66, QED 0.54
Compound (SMILES): CC1(N)CCN(c2c(-c3cccc(C#N)c3)cncc2-c2nc3c(F)cccc3[nH]2)C1
InChIKey: RWKREBASWIVRFR-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Agonist activity at human SST5 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP level
Measurement: EC50 = 0.071 nM (pChEMBL 10.149999618530273)
Descriptors: MW 412.47, ALogP 4.23, HBA 5, HBD 2, PSA 94.62, QED 0.53
Compound (SMILES): O=C(COc1ccc2cc(Oc3ccccn3)ccc2n1)N1CCNCC1
InChIKey: XJXYHRAOHYWWBW-UHFFFAOYSA-N
Target: Sodium channel protein type 7 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q01118
Assay: Inhibition of recombinant human Nav 1.7 expressed in HEK293F cells incubated for 3 mins by FRET based membrane potential assay
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 364.41, ALogP 2.23, HBA 6, HBD 1, PSA 76.58, QED 0.75
Compound (SMILES): CCCCCCCCCCCOc1cccc(CCC(=O)NC[C@@H](O)COP(=O)(OC)OC[C@H](NC(C)=O)C(=O)O)c1
InChIKey: SHGUBWXTPCWXQJ-CTUGRKDQSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U507
Assay: Antagonist activity at mouse GPR174 transfected in human HEK293FT cells co-transfected with AP-TGFalpha assessed as inhibition of LysoPalloT-NH-C3-ph-m-O-C11-induced AP-TGFalpha release incubated for 90 mins by TGFalpha shedding assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 616.69, ALogP 4.38, HBA 9, HBD 4, PSA 169.72, QED 0.09
Compound (SMILES): O=C(O)c1cn(-c2cccc(-n3cc(C(=O)O)nn3)c2)nn1
InChIKey: XTPSISALMIWYPQ-UHFFFAOYSA-N
Target: Ribonuclease pancreatic (SINGLE PROTEIN), Bos taurus
UniProt: P61823
Assay: Competitive inhibition of bovine pancreatic RNase A using 2',3'-cCMP as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 300.23, ALogP 0.24, HBA 8, HBD 2, PSA 136.02, QED 0.7
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CCC(=O)N[C@@H](CCCCNC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCCCC(=O)N1CCN(c2ncnc3[nH]ccc23)CC1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(N)=O)C(=O)NCC(=O)CF
InChIKey: WYHDFSAXUNSCJZ-WDMGAOPMSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Covalent inhibition of human recombinant PKAC-alpha assessed as inhibition constant
Measurement: Ki = 0.023 nM (pChEMBL 10.640000343322754)
Descriptors: MW 1255.52
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(NC(=O)Nc2nc3ccc(O)cc3s2)cc1
InChIKey: HCNOPAFXBMHAAV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human N-terminal His6-tagged DYRK1A expressed in Escherichia coli BL21 (DE3) using KKISGRLSPIMTEQ as substrate incubated in presence of ATP
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 418.48, ALogP 4.83, HBA 5, HBD 4, PSA 103.35, QED 0.37
Compound (SMILES): COC(=O)C1CN(Cc2ccc(-n3cc(-c4ccc(OC(C)C)c(C(F)(F)F)c4)nn3)cc2)C1
InChIKey: BEGOJMQKNSRAJO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 = 4.74 nM (pChEMBL 8.319999694824219)
Descriptors: MW 474.48, ALogP 4.35, HBA 7, HBD 0, PSA 69.48, QED 0.47
Compound (SMILES): CCCCN(CCC1CCCCCC1)Cc1cc2ccccc2cc1OC(=O)N(C)C
InChIKey: OUWMJIFTWNPRQV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 1 to 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 424.63, ALogP 6.86, HBA 3, HBD 0, PSA 32.78, QED 0.41
Compound (SMILES): Cn1c(C(=O)N2CCN(CCc3ccccc3)CC2)cc2ccc(Oc3cnc(-c4nc(-c5ccc(C(F)(F)F)cc5)no4)cn3)cc21
InChIKey: PBLPNTZKDGSGIK-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 in human HEK293T cells assessed as inhibition of IL-6 stimulated STAT3 phosphorylation by dual-luciferase reporter assay
Measurement: IC50 = 595.1 nM (pChEMBL 6.21999979019165)
Descriptors: MW 653.67, ALogP 6.5, HBA 9, HBD 0, PSA 102.41, QED 0.18
Compound (SMILES): C=CC(C)(C)c1cc2cc(C[C@@H](O)C(C)(C)O)c(O)cc2oc1=O
InChIKey: RXSGGKRYEGBNMH-MRXNPFEDSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase in virus infected human C8166 cells assessed as reduction in virus-induced cytopathic effect by MTT assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 332.4, ALogP 2.64, HBA 5, HBD 3, PSA 90.9, QED 0.58
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C(=O)SCC(=S)N2CCS(=O)(=O)CC2)CC1
InChIKey: WWRGYSJZOYOGMN-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type N-terminal GST tagged ALK cytoplasmic domain (1058 to 1620 end residues) (unknown origin) expressed in Sf21 cells incubated for 1 hr in presence of ATP
Measurement: IC50 = 4.59 nM (pChEMBL 8.34000015258789)
Descriptors: MW 809.5, ALogP 6.99, HBA 12, HBD 2, PSA 150.9, QED 0.19
Compound (SMILES): CC(=O)n1ncc2c1C(C)(C)C1=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC(=O)N5CCOCC5)[C@@]4(C)CC[C@@H]3[C@@]1(C)C2
InChIKey: UFAGXNKZKGGREZ-DAMQFFQQSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Cricetulus griseus
UniProt: P00347
Assay: Induction of degradation of hamster HMGCR (TM1-8)-GFP (1 to 346 residues) transfected in CHO-7 cells incubated for 16 hrs in sterol-depleted medium by fluorescence based microplate reader assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 535.77, ALogP 6.05, HBA 5, HBD 0, PSA 64.43, QED 0.44
Compound (SMILES): CC(=O)c1cc(C(=O)Nc2cc(CO)cc(-c3cnn(C4CC4)c3)c2F)c2cc(N)ccn12
InChIKey: KGZLXONVRPZAOA-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His6-tagged human CBP bromodomain (1081 to 1197 residues) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by HTRF assay
Measurement: IC50 = 2.96 nM (pChEMBL 8.529999732971191)
Descriptors: MW 447.47, ALogP 3.81, HBA 7, HBD 3, PSA 114.65, QED 0.39
Compound (SMILES): CCN(CCCCCCn1nc(-c2cc(NC(C)=O)ccc2O)ccc1=O)Cc1ccccc1N(C)C
InChIKey: PNJAZXJXBGGURX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 505.66, ALogP 4.72, HBA 7, HBD 2, PSA 90.7, QED 0.26
Compound (SMILES): COc1ccc(-c2ccc3[nH]c(=O)c4nnn(-c5ccccc5)c4c3c2)cn1
InChIKey: JGLDVPGBAXGGJR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase RIO2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BVS4
Assay: Binding affinity to wild-type human partial length RIOK2 (M1 to D313 residues) expressed in mammalian expression system assessed as dissociation constant by KINOMEscan assay
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 369.38, ALogP 3.33, HBA 6, HBD 1, PSA 85.69, QED 0.53
Compound (SMILES): Cc1ccc(OCc2nc(CN(CC(C)C)C(=O)c3cccc(F)c3)cs2)cc1
InChIKey: KEIAPSAIFSAPPV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuchE (unknown origin)
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 412.53, ALogP 5.47, HBA 4, HBD 0, PSA 42.43, QED 0.49
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@]4(C)[C@H](O)c4ccc(C(C)C)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: SOCFFXKMHZRIIW-QCHNSQRHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 175.3 nM (pChEMBL 6.760000228881836)
Descriptors: MW 543.75, ALogP 6.17, HBA 5, HBD 1, PSA 51.16, QED 0.45
Compound (SMILES): Cl.Cl.NCc1ccc(-c2ccc(N3C[C@H](CO)OC3=O)cc2F)cc1O
InChIKey: OMAUBLKVKZMTEM-FFXKMJQXSA-N
Target: Calmodulin-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27482
Assay: Inhibition of CALML3 (unknown origin) assessed as apparent protein translation inhibition constant incubated for 5 hrs by SDS gel electrophoresis
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 332.33, ALogP 1.97, HBA 5, HBD 3, PSA 96.02, QED 0.8
Compound (SMILES): CCc1ccc(NC(=O)Nc2c[nH]c3ccccc23)cc1
InChIKey: UJZDIKVQFMCLBE-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of human STING in human THP-1 Dual cells assessed as secreted luciferase reporter of interferon stimulated gene (ISG) measured after 24 hrs incubation by QUANTI-Luc detection assay
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 279.34, ALogP 4.37, HBA 1, HBD 3, PSA 56.92, QED 0.65
Compound (SMILES): CCC[C@H]1N(C(=O)c2c(C(F)(F)F)ccnc2O)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2OCCCC(=O)O)CC1
InChIKey: PXWZEKDNBWCLMD-NYFMKLKXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using testosterone as substrate in presence of NADPH
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 772.77, ALogP 6.7, HBA 9, HBD 2, PSA 132.74, QED 0.15
Compound (SMILES): CCOc1ccc2c(c1)CC(C(=O)N(C)Cc1cc(C(=O)O)c(C)o1)CO2
InChIKey: HTYBIMSPDCMSCK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.41, ALogP 2.89, HBA 5, HBD 1, PSA 89.21, QED 0.84
Compound (SMILES): COc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccc(C(=O)c4ccccc4)cc3)cc12
InChIKey: MMKNYXIJEGNESI-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Agonist activity at wild type human TR alpha LBD expressed in Escherichia coli BL21 (DE3) assessed as induction of N-terminal biotinylated coactivator SRC2-3 peptide recruitment by alphascreen assay
Measurement: EC50 = 32.8 nM (pChEMBL 7.480000019073486)
Descriptors: MW 472.45, ALogP 3.79, HBA 7, HBD 3, PSA 135.05, QED 0.33
Compound (SMILES): O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1ccc(Cl)cc1Cl
InChIKey: FJIXUMSLUBBKOO-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of YFP tagged ANO1 (unknown origin) expressed in FRT cells incubated for 24 hrs by fluorescence plate reader assay
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 426.71, ALogP 6.33, HBA 3, HBD 2, PSA 66.4, QED 0.51
Compound (SMILES): CC(=O)N1N=C(c2ccc(-c3ccccc3)cc2)CC1c1ccccc1[N+](=O)[O-]
InChIKey: UAPMQEQMDPDITR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase using acetylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 385.42, ALogP 4.96, HBA 4, HBD 0, PSA 75.81, QED 0.47
Compound (SMILES): Cn1ccnc1SCC1CCN(S(=O)(=O)c2ccc3c(c2)CCO3)CC1
InChIKey: ZCICKEKDYPJZJE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by Fluo-4AM staining based fluorescence assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 393.53, ALogP 2.55, HBA 6, HBD 0, PSA 64.43, QED 0.73
Compound (SMILES): Cc1ccc(C(F)F)cc1-n1c(N)c(C(N)=O)c2nc3ccccc3nc21
InChIKey: QIDITERAIOSWSU-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of N-terminal human recombinant PKMYT1 (76 to 362 residues) expressed in Escherichia coli (DE3) RIL preincubated with compound for 15 mins in presence of ATP followed by 1 hr incubation by ADP-glo luminescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 367.36, ALogP 3.5, HBA 5, HBD 2, PSA 99.82, QED 0.58
Compound (SMILES): CC(C)N1CCC(NC(=O)c2c3ccccc3nn2Cc2cc(-c3ccc(Cl)s3)on2)CC1
InChIKey: HRXAERHFVZMFRN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human fXa assessed as inhibition constant using Cbz-D-Arg-Gly-L-Arg-pNA as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by spectrofluorometric method
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 484.03, ALogP 5.06, HBA 7, HBD 1, PSA 76.19, QED 0.41
Compound (SMILES): CN(C)CCCOc1cnc(-c2ccc(Br)cc2)c(-c2ccc(Br)cc2)n1
InChIKey: ZYHMLJPRTXITLX-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of human p300 HAT domain (1195 to 1673 residues) using histone H3 peptide and acetyl-coA as substrates preincubated for 10 mins followed by substrate addition and measured after 30 mins by beckman scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.23, ALogP 5.67, HBA 4, HBD 0, PSA 38.25, QED 0.4
Compound (SMILES): CC(F)(F)c1cc(Cl)ccc1-c1sc2c(ccc3[nH]ncc32)c1Oc1ccc(OC[C@H]2CCCN2CCCF)cc1
InChIKey: BRBWPMAASSKPDM-HXUWFJFHSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells incubated for 24 hrs by Western blot analysis
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 600.11, ALogP 9.2, HBA 5, HBD 1, PSA 50.38, QED 0.17
Compound (SMILES): COc1cc(O)c2c(c1)[C@H]1O[C@@H]1C[C@H](OC(=O)CCC(=O)O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O
InChIKey: DFPGPQDBTUYGMY-QXXDVEJASA-N
Target: Nuclear receptor subfamily 2 group C member 2/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: P49116
Assay: Inhibition of recombinant human N-terminal GST-tagged TAK1 (1 to 303 residues)/TAB1 (437 to end residues) expressed in baculovirus infected Sf9 insect cells using myelin basic protein as substrate preincubated for 10 mins followed by ATP addition and measured after 45 mins by kinase-glo luminescence assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 478.45, ALogP 1.44, HBA 10, HBD 3, PSA 169.19, QED 0.41
Compound (SMILES): C#CCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: UIRBMWHKSRMGRX-HKTXSPCFSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 985.28, ALogP 8.12, HBA 6, HBD 4, PSA 157.02, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O
InChIKey: HBNIKGLJQLAUBP-BVZDOOJKSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using GST-c-jun (1-221) as substrate by scintillation counter analysis
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 2565.09
Compound (SMILES): O=C1OCCN1C(=O)C(Cc1ccco1)Sc1nc2cc(Cl)ccc2n1Cc1ccccc1
InChIKey: SFDHJDYHFVGFEN-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His6-tagged SARS-CoV-2 main protease expressed in Escherichia coli BL21 (DE3) using DABCYL-KTSAVLQ1SGFRKM-E(EDANS)-NH2 as substrate preincubated for 15 mins followed by substrate addition by FRET analysis
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 481.96, ALogP 5.01, HBA 7, HBD 0, PSA 77.57, QED 0.35
Compound (SMILES): CCCCCSc1ncc2cc3cnccc3c(N)c2n1
InChIKey: MRMKJIKGYJEJID-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of recombinant human Haspin (470 to 798 residues) expressed in bacterial expression system using ARTKQTARKSTGGKAPRKQLA as substrate measured after 30 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 298.42, ALogP 4.04, HBA 5, HBD 1, PSA 64.69, QED 0.25
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(Cc5ccc(/C=C/C(=O)NO)cc5)c4)nc3c2)c1
InChIKey: JUJYHXQPUQKNPV-FMIVXFBMSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 607.72, ALogP 5.21, HBA 10, HBD 3, PSA 126.66, QED 0.09
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nnc(-c3ccc(Cl)c(S(N)(=O)=O)c3)c3ccccc23)cc1
InChIKey: BGSMGEZYEAHASW-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of recombinant human soluble NPP3 expressed in Sf9 insect cells using ATP as substrate measured after 4 hrs by capillary electrophoresis
Measurement: Ki = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 489.97, ALogP 2.99, HBA 7, HBD 3, PSA 158.13, QED 0.39
Compound (SMILES): COc1ccc(Cc2sc3c(c2C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)CCOC3)cc1F
InChIKey: AIDPPJKMDADILI-AWEZNQCLSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in CHO/Galpha16 cells preincubated for 15 mins followed by PGE2 addition by calcium flux assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 469.53, ALogP 4.75, HBA 5, HBD 2, PSA 84.86, QED 0.52
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)nc1-c1ccc(Cn2ccnc2C(C)C)cc1
InChIKey: FIOPLWZBEHBZCZ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of 125I-[Sar1,Ile8]ANGII form recombinant human full length AT2 receptor expressed in HEK293 cells incubated for 120 mins by scintillation counting method
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 518.71, ALogP 5.59, HBA 8, HBD 1, PSA 103.18, QED 0.33
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(Cl)cc3)nc3ccccc23)n[nH]1
InChIKey: DGXRJHOPJHTVBF-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal human TRKA (436 to 790 residues) expressed in baculovirus expression system using TK as substrate measured after 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 364.84, ALogP 4.67, HBA 5, HBD 3, PSA 78.52, QED 0.48
Compound (SMILES): O=C(O)C(=O)O.c1ccc(N2CCN(CCCc3nc4ccccc4o3)CC2)cc1
InChIKey: COZRZYCBHQXKPT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293T cell membrane incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 321.42, ALogP 3.58, HBA 4, HBD 0, PSA 32.51, QED 0.72
Compound (SMILES): CCc1cc2ncc(CN3CC[C@@H](Nc4ccc(C(=O)NC)nc4)C3)cc2[nH]c1=O
InChIKey: HBJRTNJBCUCSST-QGZVFWFLSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin)
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 406.49, ALogP 1.93, HBA 6, HBD 3, PSA 103.01, QED 0.58
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccnc1)C(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCCNC1=O
InChIKey: CMKBTEMLFSRRKK-VMXMFDLUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) cells assessed as change in relative fluorescence unit using MCA-TSAVLQSGFRK(DNP)M as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by microplate reader based FRET assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 487.6, ALogP 0.97, HBA 6, HBD 4, PSA 146.36, QED 0.32
Compound (SMILES): NC(=O)c1csc2ncn(Cc3nnn(C[C@H](O)c4cc5ccccc5s4)n3)c(=O)c12
InChIKey: QXLPITFISDKGCL-LBPRGKRZSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of human TRPA1 overexpressed in human HEK293 cells assessed as reduction in AITC-induced calcium influx incubated for 10 mins by FLIPR assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 453.51, ALogP 1.54, HBA 11, HBD 2, PSA 141.81, QED 0.4
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: WLFSEFCZCINXAA-OHSXHVKISA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human furin expressed in HEK293 cells using pGlu-Arg-Thr-LysArg-AMC as substrate and measured by fluorescence based assay
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 692.87, ALogP -0.14, HBA 7, HBD 12, PSA 290.07, QED 0.05
Compound (SMILES): COC(=O)c1ccc(-c2ccc(=O)n(CCc3ccc4ncc(-c5cnn(C)c5)cc4c3)n2)cc1
InChIKey: ORPAWKGYNCCRTN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal His/SUMO tagged wild type human c-Met (1038 to 1346 residues) transfected in Escherichia coli using Tyr06 peptide as substrate incubated for 1 hr in presence of ATP by FRET-based Z'-Lyte assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 465.51, ALogP 3.89, HBA 8, HBD 0, PSA 91.9, QED 0.35
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)C1CCCCC1)C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1
InChIKey: ZCSAKJUORXHALE-MHZLTWQESA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of TG2 (unknown origin) using Cbz-Glu(gamma-p-nitrophenyl ester)Gly (AL5) as substrate and measured by colorimetric assay
Measurement: Ki = 9900 nM (pChEMBL 5)
Descriptors: MW 532.69, ALogP 3.66, HBA 4, HBD 2, PSA 98.82, QED 0.36
Compound (SMILES): Cc1nc(N)sc1-c1cccc(N/C(N)=N/C(=O)NCC(C)CCCc2ccccc2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: LENZIGGBMYFPCQ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H] mepyramine from human histamine H1 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RGS4 incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 13182.57 nM (pChEMBL 4.880000114440918)
Descriptors: MW 450.61, ALogP 4.8, HBA 4, HBD 4, PSA 118.42, QED 0.29
Compound (SMILES): CCC(=O)OCC1=CC[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](COC(=O)CC)[C@@H](OC(=O)CC)[C@H](OC(=O)CC)[C@H]3OC(=O)CC)[C@H]12
InChIKey: TWOTZNOCLYNXLK-XLLFRRRKSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XOD assessed as inhibition of uric acid formation using xanthine as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured for 30 mins by microplate reader analysis
Measurement: IC50 = 48760 nM (pChEMBL 4.309999942779541)
Descriptors: MW 654.66, ALogP 2.49, HBA 14, HBD 1, PSA 196.49, QED 0.15
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CCCCNC(=O)CCCCNC(=O)CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: IAAPOXZEBGVKOD-CWACUWPGSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Agonist activity at human NPBWR1 expressed in CHO-RD-HGA16 cells measured by calcium mobilization assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 1430.77
Compound (SMILES): CC(C)(C)OC(=O)NC1CN(c2ccc(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)c3nonc23)C1
InChIKey: XAEUBMFMUAKEDD-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in PMA differentiated LPS-primed human THP-1 cells assessed as reduction in nigericin-induced IL-1beta level pretreated for 2 hrs followed by nigericin addition and measured after 30 mins by ELISA
Measurement: IC50 = 947 nM (pChEMBL 6.019999980926514)
Descriptors: MW 568.66, ALogP 3.42, HBA 9, HBD 3, PSA 155.76, QED 0.42
Compound (SMILES): O=C(NCc1ccccc1C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)c1ccccc1
InChIKey: GFFXYHWRWQDWTC-OUEBGFFASA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Irreversible inhibition of Trypanosoma brucei rhodesiense rhodesain assessed as inhibition constant using Cbz-Phe-Arg-AMC as fluorogenic substrate by fluorometric assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 538.67, ALogP 5.34, HBA 4, HBD 2, PSA 92.34, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CCC(=O)N[C@@H](CCCCNC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCCCC(=O)N1CCN(c2ncnc3[nH]ccc23)CC1)C(N)=O)C(=O)NCC(C)=O
InChIKey: RHOYNFHXYHARKQ-TVBSMLCFSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of ARC-1063 fluorescent probe binding to recombinant human PKAC-alpha incubated for 1 hr by time-gated luminescence intensity based displacement assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 925.15, ALogP 0.36, HBA 12, HBD 10, PSA 332.68, QED 0.03
Compound (SMILES): COc1ccc(/C=C2\N=C(Nc3ccccc3)NC2=O)cc1O
InChIKey: ZTRPXSAPSNQEEK-LCYFTJDESA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST-fused mouse recombinant CLK4 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 309.32, ALogP 2.34, HBA 5, HBD 3, PSA 82.95, QED 0.76
Compound (SMILES): CCC(C)Oc1cc(NC(=O)/C(C#N)=C(/C)O)c(F)cc1-c1ccc2c(c1)OCO2
InChIKey: WDTIMMGOANZBSS-SSZFMOIBSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human N-terminal SUMO-tagged DHODH expressed in Escherichia coli BL21(DE3) using dihydroorotate substrate by DCIP based microplate reader analysis
Measurement: IC50 = 28.8 nM (pChEMBL 7.539999961853027)
Descriptors: MW 412.42, ALogP 4.69, HBA 6, HBD 2, PSA 100.81, QED 0.41
Compound (SMILES): COCCNC(=O)[C@@H]1CC[C@@H](Nc2ncc3c(Br)nn(-c4ccc5ncccc5c4)c3n2)C1
InChIKey: QPXXRLGYRSUOAR-HZPDHXFCSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 510.4, ALogP 3.47, HBA 8, HBD 2, PSA 106.85, QED 0.37
Compound (SMILES): Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CN1CCN(CC2CC(F)(F)C2)CC1=O
InChIKey: VEDGLTQKYJZTIB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 481.55, ALogP 3.62, HBA 7, HBD 1, PSA 79.18, QED 0.56
Compound (SMILES): Brc1cccc(-c2ncc(OCC3CCNCC3)nc2-c2cccc(Br)c2)c1
InChIKey: HWNOJJMKTZQJJR-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of human p300 HAT domain (1195 to 1673 residues) using histone H3 peptide and acetyl-coA as substrates preincubated for 10 mins followed by substrate addition and measured after 30 mins by beckman scintillation counting analysis
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 503.24, ALogP 5.71, HBA 4, HBD 1, PSA 47.04, QED 0.48
Compound (SMILES): O=C(Nc1ncccc1N1CCN(C(=O)Cn2cnc3cccnc32)CC1)c1cccc(Cl)c1
InChIKey: GGMGCLSFRNOFOR-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at recombinant human CXCR3 expressed in human CHO-K1 cells co-expressing Galpha15 incubated for 10 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 475.94, ALogP 3.08, HBA 7, HBD 1, PSA 96.25, QED 0.48
Compound (SMILES): N#Cc1cncc(COc2cc(Oc3ncnc4c(-c5ccccc5)cccc34)c(Cl)cc2CNCCO)c1
InChIKey: ZPBKQDAKNAMIGC-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD-1/Tag1-PD-L1 (unknown origin) protein-protein interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 538.01, ALogP 5.67, HBA 8, HBD 2, PSA 113.18, QED 0.22
Compound (SMILES): O=C(O)C(=O)O.O=C1CCc2ccccc2N1CCCN1CCN(c2ccc(Cl)cc2Cl)CC1
InChIKey: CCWRGXPYLBVSPB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293T cell membrane incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 418.37, ALogP 4.48, HBA 3, HBD 0, PSA 26.79, QED 0.72
Compound (SMILES): CC(=O)Nc1ncc(CN2CCN(CC(=O)Nc3ccc(Cc4ccccc4)cc3)CC2)s1
InChIKey: VFOGKPVKQKLTLU-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of human recombinant OGA pretreated for 20 mins followed by 4-Methylumbelliferyl N-acetyl-(3-D-glucosaminide substrate addition by fluorometer
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 463.61, ALogP 3.45, HBA 6, HBD 2, PSA 77.57, QED 0.54
Compound (SMILES): Cc1nc(C)n(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3nc4cccc(C)c4[nH]3)C[C@H]2C)n1
InChIKey: CVSQNBQDYIPMCX-CYBMUJFWSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human recombinant CXCR3 expressed in CHO-K1 cells measured after 10 mins in presence of CXCL10 by FLIPR analysis
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 518.57, ALogP 3.96, HBA 8, HBD 1, PSA 95.83, QED 0.44
Compound (SMILES): N#Cc1ccc2c(c1)CCC2Nc1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: VSRXOADFBGFEDH-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length wild type LRRK2 (unknown origin) by LRRKtide Adapta assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 351.41, ALogP 4.6, HBA 4, HBD 2, PSA 77.39, QED 0.57
Compound (SMILES): Nc1ccc(C(=O)Nc2ccc(F)c(C(F)F)c2)cc1S(N)(=O)=O
InChIKey: SHVGTHOGGILHCQ-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Modulation of capsid assembly in HBV infected in human HePAD38 cells assessed as inhibition of viral DNA replication measured after 96 hrs by qPCR analysis
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 359.33, ALogP 2.25, HBA 4, HBD 3, PSA 115.28, QED 0.73
Compound (SMILES): CCCCCCCCc1ccc(C(=O)Nc2ccc(OC)cc2C(=O)O)cc1
InChIKey: KTYYPWQXGNKUDD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Binding affinity to recombinant human N-terminal GST-tagged PLK1-PBD (367 to 603 end residue) expressed in Escherichia coli using MAGPMQS[pT]PLNGAKK as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 383.49, ALogP 5.55, HBA 3, HBD 2, PSA 75.63, QED 0.5
Compound (SMILES): O=C(Nc1ccccc1F)c1ccc(NC(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)cc1
InChIKey: PVRVKAMGYYHFJO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate incubated for 45 mins in the presence of deoxy-oligonucleotide by microplate reader method relative to control
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 622.63, ALogP 5.03, HBA 5, HBD 3, PSA 127.5, QED 0.24
Compound (SMILES): O=C(CSc1nc2cc(Cl)c(Cl)cc2n1Cc1ccccc1)N1CCOC1=O
InChIKey: NQXKERHGLSPYPQ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His6-tagged SARS-CoV-2 main protease expressed in Escherichia coli BL21 (DE3) using DABCYL-KTSAVLQ1SGFRKM-E(EDANS)-NH2 as substrate preincubated for 15 mins followed by substrate addition by FRET analysis
Measurement: IC50 = 29500 nM (pChEMBL 4.53000020980835)
Descriptors: MW 436.32, ALogP 4.46, HBA 6, HBD 0, PSA 64.43, QED 0.55
Compound (SMILES): C=CC(=O)N1CCC(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccsc23)CC1
InChIKey: VPENZQXYETWNTQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged human recombinant EGFR T790M/L858R mutant (695 to end residues) expressed in baculovirus-infected Sf9 cells using poly (4:1 Glu,Tyr) peptide as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 4.902 nM (pChEMBL 8.3100004196167)
Descriptors: MW 478.62, ALogP 3.74, HBA 8, HBD 1, PSA 73.83, QED 0.54
Compound (SMILES): Brc1ccc(/N=N/Nc2ccc(Br)cc2)cc1
InChIKey: ZGLNQXMMFSBMRV-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of CYP1A1 (unknown origin)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 355.03, ALogP 5.32, HBA 2, HBD 1, PSA 36.75, QED 0.59
Compound (SMILES): Cc1cc(Nc2ncnc3ccc(NC(=O)/C=C/[C@H]4CCCN4C)cc23)ccc1Oc1cc2nncn2cn1
InChIKey: LYIUENVBACZSCL-TYOLEZHBSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild type human GST-tagged HER2 (676 to end residues) expressed in baculovirus infected Sf9 cells incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 521.59, ALogP 4.5, HBA 10, HBD 2, PSA 122.46, QED 0.3
Compound (SMILES): COC(=O)[C@H]1CCN(c2ccc3c(c2)C(=O)OC3Cc2ccc(F)c(F)c2)C1
InChIKey: MBJNOZVIDSTPHW-YTJLLHSVSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.38, ALogP 3.42, HBA 5, HBD 0, PSA 55.84, QED 0.75
Compound (SMILES): Cc1ccc(-c2c3c([nH]c(=O)c2C#N)C(C)CCN3)cc1.Cl
InChIKey: UTDVIXHZDRNCRY-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of full length human PDE9A expressed in Sf9 insect cells using [3H]-cGMP as substrate incubated for 60 mins by microbeta scintillation counter analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 279.34, ALogP 3.14, HBA 3, HBD 2, PSA 68.68, QED 0.84
Compound (SMILES): Cc1cc(-c2cc3c(=O)n(C)cc(-c4cc(C(C)(C)O)ccc4Oc4c(C)cc(F)cc4C)c3o2)cc(C)c1OCCCO
InChIKey: ZEAISNICLHBULL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of C-terminal His6-tagged BRD4 BD1 (unknown origin) using H-YSGRGK(Ac)GGK(Ac)GLGK(Ac)-GGAK(Ac)RHRK-Biotin-OH as substrate incubated for 1 hrs by HTRF assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 599.7, ALogP 7.62, HBA 7, HBD 2, PSA 94.06, QED 0.17
Compound (SMILES): CNS(=O)(=O)c1ccc(Nc2ncc3c(n2)N([C@@H]2CCC[C@@H](O)C2)C(=O)C32CC2)cc1
InChIKey: AKQOBHZKBDHWQI-HUUCEWRRSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant human N-terminal GST-tagged full-length CDK2/Flag-tagged cyclinE1 expressed in baculovirus expression system using eIF4E-binding protein-1 peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 443.53, ALogP 1.81, HBA 7, HBD 3, PSA 124.52, QED 0.64
Compound (SMILES): Nc1nc(Oc2ccc(NC(=O)N[C@H](Cc3ccccc3)C(=O)O)cc2)c2cc[nH]c2n1
InChIKey: NDTJZJHYWQHGDX-QGZVFWFLSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to wild type JAK2 JH2 pseudokinase domain (unknown origin) expressed in Sf9 cells and measured upto 30 mins by competitive fluorescence polarization assay
Measurement: Kd = 9900 nM (pChEMBL 5)
Descriptors: MW 432.44, ALogP 3.15, HBA 6, HBD 5, PSA 155.25, QED 0.3