lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2C[C@@H](C)N(C(=O)[C@H]3CO3)C[C@@H]2C)c2cc(Cl)c(-c3c(N)cccc3F)nc21
InChIKey: NBLPZTHALLWALD-YZZKKUAISA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP-bound KRAS G12C mutant (1 to 169 residues) (unknown origin) assessed as inhibition of SOS-mediated nucleotide exchange pretreated with KRAS for 5 mins followed by incubation with SOS (564 to 1049 residues) and GTP for 30 mins and later incubated with GST-tagged cRAF (1 to 149 residues) for 10 mins by AlphaLISA assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 606.1, ALogP 4.47, HBA 9, HBD 1, PSA 122.77, QED 0.26
Compound (SMILES): O=C1CCc2ccc(OCCCCNCC3CC3c3cccc4c3OCCO4)cc2N1
InChIKey: FVLJNPGRJXOJPX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from D2 receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 384.3 nM (pChEMBL 6.420000076293945)
Descriptors: MW 422.53, ALogP 3.89, HBA 5, HBD 2, PSA 68.82, QED 0.6
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cc(cs1)-c1ncnc3cc-2sc13
InChIKey: PZYHYOBAASYQAV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by ADP-Glo assay
Measurement: IC50 = 13.71 nM (pChEMBL 7.860000133514404)
Descriptors: MW 535.63, ALogP 4.53, HBA 9, HBD 2, PSA 123.17, QED 0.32
Compound (SMILES): O=[N+]([O-])C1=Cc2cc(Br)ccc2OC1C(F)(F)F
InChIKey: FCUVZLGTWMOXRD-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as inhibition of UDP-induced intracellular calcium mobilization by fluorescence based analysis
Measurement: IC50 = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 324.05, ALogP 3.39, HBA 3, HBD 0, PSA 52.37, QED 0.59
Compound (SMILES): COc1cccc(CN2CC(C)(C)Oc3cc(-c4ccc5[nH]ncc5c4)ccc3C2=O)c1
InChIKey: IIVFQRPDFQWYIO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of wild type partial length human ROCK1 (M1 to T431 residues) expressed in Mammalian expression system by Euro-fins kinase profiler assay
Measurement: IC50 = 749 nM (pChEMBL 6.130000114440918)
Descriptors: MW 427.5, ALogP 5.05, HBA 4, HBD 1, PSA 67.45, QED 0.49
Compound (SMILES): COc1ccc(Cn2cnc3c(Nc4ccc(C(=O)N5CCOCC5)cc4)nc(-c4cccc(NC(=O)c5ccc(C(C)(C)C)cc5)c4C)cc32)cc1
InChIKey: NULBNJZTCGRLNI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK using poly (Glu,Tyr) as substrate in presence of ATP and Ci(gamma33-P) ATP measured by microplate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 708.86, ALogP 8.23, HBA 8, HBD 2, PSA 110.61, QED 0.16
Compound (SMILES): Cc1nc2c(cnn2-c2csc(C(=O)NC3COC3)c2)cc1Nc1ccc(F)cc1Cl
InChIKey: WEKXWKLEXYHQPV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3alpha1 (unknown origin) using biotinylated FL-ATF-2 as substrate measured after 22 mins by homogeneous time-resolved fluorescence analysis
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 457.92, ALogP 4.46, HBA 7, HBD 2, PSA 81.07, QED 0.46
Compound (SMILES): COc1ccc(OC)c(/C=N\NC(=O)c2cc(-c3cccs3)n(-c3ccc(S(N)(=O)=O)cc3)n2)c1
InChIKey: CJBXRORBSQZMQI-QFEZKATASA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 511.59, ALogP 3.03, HBA 9, HBD 2, PSA 137.9, QED 0.28
Compound (SMILES): CCCCc1nc(=O)c(C(=O)N2CC[C@@H](c3ccc(Cl)cn3)C2)c(O)n1-c1c(OC)cccc1OC
InChIKey: KSQCOKRJNWPXJJ-MRXNPFEDSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293T cells assessed as compound stimulated inhibition of forskolin stimulated cAMP production incubated for 30 mins by HTRF assay
Measurement: EC50 = 0.027 nM (pChEMBL 10.569999694824219)
Descriptors: MW 512.99, ALogP 3.98, HBA 8, HBD 1, PSA 106.78, QED 0.49
Compound (SMILES): Cc1cn(C2CCN(Cc3cccc(Oc4cccnc4)c3)CC2)c(=O)[nH]c1=O
InChIKey: RGHOQGLXXDCTLT-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv TMPK expressed in Escherichia coli by coupled enzyme based spectrophotometric analysis
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 392.46, ALogP 2.87, HBA 6, HBD 1, PSA 80.22, QED 0.72
Compound (SMILES): Cc1noc(C)c1-c1ccn2c(NCC(=O)OC(C)(C)C)c(CCc3ccccc3)nc2c1
InChIKey: KLJMRILPGVDQRY-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His-tagged CBP (unknown origin) using biotinylated-H3K56ac peptide as substrate incubated for 1 hr by AlphaScreen assay
Measurement: IC50 = 7828 nM (pChEMBL 5.110000133514404)
Descriptors: MW 446.55, ALogP 5.14, HBA 7, HBD 1, PSA 81.66, QED 0.4
Compound (SMILES): O=C(NC(c1ccccc1)c1cccc(OCCCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1)O[C@H]1CN2CCC1CC2
InChIKey: CXURQFXHOSDLEY-FWBANIIHSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methylscopolamine from human muscarinic M3 receptor
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 668.84, ALogP 5.8, HBA 8, HBD 5, PSA 136.15, QED 0.09
Compound (SMILES): CNC(=O)c1cc(C(N)=O)cc(Cc2ccccc2)n1
InChIKey: NRJMXKMEIUHQDU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 269.3, ALogP 1.13, HBA 3, HBD 2, PSA 85.08, QED 0.87
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C(\F)S(=O)(=O)Oc1ccccc1)CCc1ccccc1)OCc1ccccc1
InChIKey: IESWWMUGPAHIGF-DZZDTHTOSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesain assessed as fluorescence using Cbz-Phe-Arg-AMC as substrate measured at second inhibition step by fluorometric enzyme assays
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 616.71, ALogP 5.86, HBA 6, HBD 2, PSA 110.8, QED 0.17
Compound (SMILES): Cc1ccc(Oc2ccc(C(=O)C(=O)Nc3ccc4c(ccn4C)c3)cc2)cc1
InChIKey: YREHRYQXOSORMH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in Flp-In-HEK293 cells co-expressing RIC-3 assessed as potentiation of PNU282987-induced calcium influx measured after 10 mins by FLIPR assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 384.44, ALogP 5.1, HBA 4, HBD 1, PSA 60.33, QED 0.38
Compound (SMILES): CC(C)C[C@H](NC(=O)C(C)(C)NC(=O)c1cnccn1)B(O)O
InChIKey: POTDAHISVTUFQY-NSHDSACASA-N
Target: Lon protease homolog, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P36776
Assay: Inhibition of LONP1 (unknown origin) using QXL520-YRGITCSGRQK(5-FAM)-NH2 peptide as substrate incubated for 50 mins in presence of ATP by HTRF assay
Measurement: IC50 = 6199 nM (pChEMBL 5.210000038146973)
Descriptors: MW 322.17
Compound (SMILES): O=C1NCCN1CCOc1cc(Br)ccc1-c1nc(CCc2ccccc2)cs1
InChIKey: IXWPPUFLMWIZKL-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of recombinant His-tagged Leishmania infantum TryR oxidoreductase activity expressed in Escherichia coli BL2(DE3) using TS2 as substrate by spectrophotometric assay
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 472.41, ALogP 4.76, HBA 4, HBD 1, PSA 54.46, QED 0.51
Compound (SMILES): Cc1ccc(C2=C(c3nnn[nH]3)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)c(C)c3)(C(F)(F)F)C2)cc1
InChIKey: GZJHTGVMRWRAHB-QHCPKHFHSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of human recombinant MGAT2 expressed in Sf9 cell membrane using 2-monooleglycerol and [H3]-oleoyl-CoA as substrates incubated for 20 mins by scintillation proximity assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 539.48, ALogP 5.43, HBA 5, HBD 2, PSA 92.79, QED 0.31
Compound (SMILES): NCCCC[C@@]1(C(=O)O)CN(Cc2ccc(F)cc2-c2ccccc2)CCP1(=O)O
InChIKey: MUVQYNFUWURBHA-QFIPXVFZSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of recombinant human activated TAFI incubated for 45 mins using hippuryl-arginine as substrate by spectrophotometry
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 434.45, ALogP 3.53, HBA 4, HBD 3, PSA 103.86, QED 0.43
Compound (SMILES): Cc1ccc(-c2cc3occ(CNC4CCNC4)c3cc2-c2ccc(C#N)cc2)cc1
InChIKey: LOVNJYFCBFUYEC-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 by horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 407.52, ALogP 5.4, HBA 4, HBD 2, PSA 60.99, QED 0.47
Compound (SMILES): COc1cc2c(NC3CCN(Cc4ccc(C(=O)NO)cc4)CC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: BRSOLPMHTWMRJJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human C-terminal His-tagged/C-terminal Flag-tagged HDAC1 using fluorogenic acetylated peptide as substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 613.76, ALogP 5.87, HBA 9, HBD 3, PSA 112.33, QED 0.1
Compound (SMILES): O=C1CCC(=O)N1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: FUUHKWWRHZIUGB-UHFFFAOYSA-N
Target: Presenilin-associated rhomboid-like protein, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H300
Assay: Inhibition of human PARL transfected in HEK293T cell membrane assessed as inhibition of FP-Rh labeling treated with compound for 30 mins prior to FP-Rh addition by competitive ABPP based analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 284.25, ALogP 0.43, HBA 6, HBD 0, PSA 114.66, QED 0.45
Compound (SMILES): CNC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccccc2Cl)n1
InChIKey: ZMIRKPGKQMPLNK-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 346.22, ALogP 4.21, HBA 3, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): CC(C)N(c1nccc(-c2cnn3ncccc23)n1)C1CC1
InChIKey: PTYJNHWPLZLMSD-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of Kinase tracer 236 from biotinylated DYRK1A (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 294.36, ALogP 2.56, HBA 6, HBD 0, PSA 59.21, QED 0.74
Compound (SMILES): O=C1c2cc(Cl)c(Cl)cc2CC1CCN1CCN(c2ccccn2)CC1
InChIKey: PKODMLACMGNJDC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 3071 nM (pChEMBL 5.510000228881836)
Descriptors: MW 390.31, ALogP 3.96, HBA 4, HBD 0, PSA 36.44, QED 0.79
Compound (SMILES): CC(C)(C)c1cc(-c2oc(CCC(=O)O)nc2-c2ccccc2)cc(C(C)(C)C)c1
InChIKey: XNQOHHNGUXKESF-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 405.54, ALogP 6.62, HBA 3, HBD 1, PSA 63.33, QED 0.52
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(OCCNCC3CCCCC3)cccc21
InChIKey: MBFYHWHICKMNAR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in CHO-K1 membrane incubated for 60 mins by solid scintillation counting analysis
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 412.56, ALogP 4.43, HBA 5, HBD 1, PSA 60.33, QED 0.56
Compound (SMILES): O=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(Oc3ccnc(Nc4cccc(N5CCOCC5)c4)n3)c(F)c2)CC1
InChIKey: QKFXNVZTMFHFAK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET kinase (unknown origin) using poly(Glu:Tyr)(4:1) as substrate by ELISA
Measurement: IC50 = 34.9 nM (pChEMBL 7.460000038146973)
Descriptors: MW 586.6, ALogP 5.48, HBA 8, HBD 3, PSA 117.71, QED 0.22
Compound (SMILES): COC(=O)c1ccc(S(=O)(=O)c2nnn(-c3cc(OC)ccc3OC)c2C)cc1
InChIKey: LJJMXYDXVOUNDO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Displacement of BODIPY FL vindoline from GST-tagged human PXR LBD incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 417.44, ALogP 2.21, HBA 9, HBD 0, PSA 109.61, QED 0.56
Compound (SMILES): Cn1cc(-c2n[nH]c3ccc(Br)cc23)cn1
InChIKey: ZEAPADMPTPNBJG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) using 5'FAM labeled KKKKEEIYFFF-NH2 peptide as substrate incubated for 1.5 hrs
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 277.12, ALogP 2.73, HBA 3, HBD 1, PSA 46.5, QED 0.74
Compound (SMILES): CC(=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NCC(=O)NC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: BXNMTJSTNGIVGO-CGUOMVHUSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 832.97, ALogP -1.37, HBA 11, HBD 12, PSA 321.95, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(C)C)C(=O)N1Cc2ccc(O)cc2C[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: HCFQEEUXFTYOPJ-MUVJKTISSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125-I]-[Sar1, Ile8] from recombinant human AT1R transfected in human HEK293 cells incubated for 2 hrs by liquid scintillation counter analysis
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 969.15, ALogP 1.14, HBA 11, HBD 11, PSA 322.7, QED 0.04
Compound (SMILES): CNCCOc1cnc(-c2ccc(CN)cc2)c(-c2ccc(-c3ccoc3)cc2)n1
InChIKey: ZJLNSOXLTDUPGO-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 400.48, ALogP 4.13, HBA 6, HBD 2, PSA 86.2, QED 0.43
Compound (SMILES): CCCCCCC[C@@]1(CO)NC[C@H](O)[C@@H](O)[C@@H]1O.Cl
InChIKey: YBVLRFGMMVKDPR-BYVSKJIISA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol measured by spectrometric assay
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 261.36, ALogP -0.24, HBA 5, HBD 5, PSA 92.95, QED 0.41
Compound (SMILES): Clc1cnc(CNc2ccc3cnsc3c2)s1
InChIKey: IFAKEEVLFSLZPW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in HEK cells assessed as increase in menthol-induced intracellular calcium level incubated for 2 hrs by FLIPR assay
Measurement: EC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 281.79, ALogP 4.02, HBA 5, HBD 1, PSA 37.81, QED 0.79
Compound (SMILES): Cc1cc(=O)n2nc(-c3cccc(F)c3)c(-c3ccccc3)c2[nH]1
InChIKey: NCLSLNUDHMXXEI-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant human MAT2A expressed in baculovirus infected Sf9 cells assessed as S-adenosyl methionine production using L-methionine as substrate incubated for 60 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 319.34, ALogP 3.8, HBA 3, HBD 1, PSA 50.16, QED 0.61
Compound (SMILES): Nc1ccc(-c2nn3cnnc3s2)cc1
InChIKey: CCDGNLHIXCYUNA-UHFFFAOYSA-N
Target: Hepatitis A virus cellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDQ0
Assay: Binding affinity to human TIM-3 IgV domain (residues 22 to 130) expressed in Escherichia coli BL21 (DE3) by 1H-15N SOFAST-HMQC spectroscopic analysis
Measurement: Kd = 740000 nM (pChEMBL 3.130000114440918)
Descriptors: MW 217.26, ALogP 1.43, HBA 6, HBD 1, PSA 69.1, QED 0.63
Compound (SMILES): c1ccc2c(-c3ccc4c(c3)nnn4CC3CCNC3)c[nH]c2c1
InChIKey: AKKJQCHKYMPZSR-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in Escherichia coli BL21 (DE3) assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate measured after 40 mins by methylene blue reagent based spectrophotometry
Measurement: IC50 = 26100 nM (pChEMBL 4.579999923706055)
Descriptors: MW 317.4, ALogP 3.19, HBA 4, HBD 2, PSA 58.53, QED 0.61
Compound (SMILES): Cc1c(Cc2ccc(C(F)(F)F)nc2)c[nH]c1C(=O)NC(C)c1cc(Br)no1
InChIKey: VJNMXAYKJWOHJE-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH expressed in Escherichia coli BL21-DE3 using L-dihydroorotate as substrate by steady-state DCIP method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 457.25, ALogP 4.57, HBA 4, HBD 2, PSA 83.81, QED 0.59
Compound (SMILES): Cc1ccc([C@@H](NC(=O)Cn2nnc3ccccc3c2=O)C(C)C)cc1
InChIKey: CFJYBXKIJZZNRP-IBGZPJMESA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 350.42, ALogP 2.61, HBA 5, HBD 1, PSA 76.88, QED 0.77
Compound (SMILES): O=S(=O)(CC1CCOCC1)Nc1ccc(-c2ccc(F)cc2N2CCCCC2)nn1
InChIKey: NXQNXYKUILSFKW-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human liver mitochondrial KMO assessed as reduction in 3-HK metabolite formation using L-kynurenine as substrate preincubated for 5 mins followed by substate addition and measured after 30 mins by LC-MS/MS analysis
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 434.54, ALogP 3.44, HBA 6, HBD 1, PSA 84.42, QED 0.75
Compound (SMILES): COc1ccccc1CNC(=O)CSc1c[nH]c2ccc(Br)cc12
InChIKey: FNWCKZGIMVPZTN-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 RdRp transfected in human HEK293T cells cotransfected with Cov-Gluc by Gaussia luciferase reporter gene method
Measurement: IC50 = 10720 nM (pChEMBL 4.96999979019165)
Descriptors: MW 405.32, ALogP 4.35, HBA 3, HBD 2, PSA 54.12, QED 0.6
Compound (SMILES): Cc1cc(NC(=O)[C@H](O)c2cc(F)cc(F)c2)ccc1-c1cncc(C(=O)NC(C)C)c1
InChIKey: RPSNLKRQONAZHZ-JOCHJYFZSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of human His-tagged PERK expressed in Escherichia coli assessed as eIF2alpha phosphorylation by TR-FRET assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 439.46, ALogP 4.15, HBA 4, HBD 3, PSA 91.32, QED 0.54
Compound (SMILES): CC(=O)c1c(N2CCOCC2)c2ccc(Nc3nccc(-n4ccc5ccccc54)n3)cc2oc1=O
InChIKey: RATIBSDUFNSDEI-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/cyclin-T1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 2 hrs by [gamma-33P]-ATP assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 481.51, ALogP 4.31, HBA 9, HBD 1, PSA 102.49, QED 0.29
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)n(O)c1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(=O)O)cc1
InChIKey: SUXITXMJENFOIO-QFIPXVFZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to coagulation factor 11a (unknown origin) assessed as inhibition constant using (p-Glu-Pro-Arg-pNa,HCl) as substrate preincubated for 5 mins followed by substrate addition and measured after 10 mins
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 518.96, ALogP 4.43, HBA 6, HBD 4, PSA 133.55, QED 0.25
Compound (SMILES): CC#CC(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(NCc3cccc(B(O)O)c3)n1)CCC2
InChIKey: UVWWMBNAWWQPHX-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 (unknown origin) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 58.6 nM (pChEMBL 7.230000019073486)
Descriptors: MW 479.35
Compound (SMILES): COc1cc2c(cc1O)CN(Cc1ccccc1CNC(=O)c1cccc(Cl)c1)CC2
InChIKey: DJIHVEIRASRGEQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from dopamine D2 receptor (unknown origin)
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 436.94, ALogP 4.54, HBA 4, HBD 2, PSA 61.8, QED 0.6
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CCN3C(=O)Cc2ccc(OC(F)(F)F)cc2)nc1-c1cnn(C(C)C)c1
InChIKey: HPZFOGKSPCGFKI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808 to end residues) KTFCGTPEYLAPE as substrate measured after 40 mins in presence of [gamm33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 398.4 nM (pChEMBL 6.400000095367432)
Descriptors: MW 536.56, ALogP 6, HBA 7, HBD 1, PSA 85.17, QED 0.31
Compound (SMILES): Cc1cn(C2CCN(Cc3cccc(Oc4ccc(Cl)c(C(F)(F)F)c4)c3)CC2)c(=O)[nH]c1=O
InChIKey: MSMPZVBTTHBVTH-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv TMPK expressed in Escherichia coli by coupled enzyme based spectrophotometric analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 493.91, ALogP 5.15, HBA 5, HBD 1, PSA 67.33, QED 0.53
Compound (SMILES): Cc1cc(NCc2ncc(Cl)s2)cc2cnsc12
InChIKey: ZLZGLWSNIQYPGU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells maintained at 80 mV final holding potential by syncroPatch assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 295.82, ALogP 4.33, HBA 5, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)OCCOc4cc(C)oc(=O)c4)CC[C@]3(C)CC[C@]12C
InChIKey: JBHMLNGNPWKUPU-BZRRHBBESA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human Hep3B cells co-transfected with luciferase reporter plasmid containing six copies of HREs and pRL-CMV vector assessed as reduction in luciferase activity incubated for 24 hrs under hypoxic condition by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 602.77, ALogP 7.5, HBA 7, HBD 1, PSA 103.04, QED 0.27
Compound (SMILES): N#Cc1ccc(Nc2ncc(C(F)(F)F)c(N[C@H]3CCCNC3)n2)cn1
InChIKey: JHGCWXYNYWHEJT-NSHDSACASA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 363.35, ALogP 2.67, HBA 7, HBD 3, PSA 98.55, QED 0.77
Compound (SMILES): CC(C)CNC(=O)/C=C/C(=O)NC12CC3CC(C)(CC(C)(C3)C1)C2
InChIKey: OUIPJZLMWJGINA-AATRIKPKSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using PHOME as substrate measured after 10 mins by fluorescent based assay
Measurement: IC50 = 9624.6 nM (pChEMBL 5.019999980926514)
Descriptors: MW 332.49, ALogP 3.18, HBA 2, HBD 2, PSA 58.2, QED 0.76
Compound (SMILES): Oc1cc(F)ccc1CNc1n[nH]c2cc(F)ccc12
InChIKey: MTEAONJXGZAKSW-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of human recombinant full length N-terminal GST tagged MEK4 expressed in Sf21 cells using p38 alpha as substrate pre-incubated for 30 mins followed by addition of ATP and measured after 150 mins by ADP-Glo kinase assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 275.26, ALogP 3.16, HBA 3, HBD 3, PSA 60.94, QED 0.69
Compound (SMILES): O=C(N[C@H](Cc1ccccc1)C(=O)O)c1cc(F)cc2cc(-c3ccc(Cl)cc3)oc12
InChIKey: MIUAQLGAIXHIPR-HXUWFJFHSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of wild type ERAP1 (unknown origin) using L-Rho-Succ-FKARKF as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins by flourescence assay
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 437.85, ALogP 5.32, HBA 3, HBD 2, PSA 79.54, QED 0.43
Compound (SMILES): O=C(NO)c1ccc(CN2C(=O)C(Cc3ccccc3)N(Cc3ccccc3)C2=O)cc1
InChIKey: DBNKAMNCUBRMIO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-LeuGlyLy-s(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition and further incubated for 2 hrs by fluorescence microtiter plate reader assay
Measurement: IC50 = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 429.48, ALogP 3.38, HBA 4, HBD 2, PSA 89.95, QED 0.34
Compound (SMILES): O=C(N/C=C/C=C/c1ccc2c(c1)OCO2)Nc1ccccc1C(=O)O
InChIKey: HRFYBSGCABRAKM-OXWOXFIQSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 measured after 15 mins by stopped flow carbon dioxide anhydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 352.35, ALogP 3.46, HBA 4, HBD 3, PSA 96.89, QED 0.72
Compound (SMILES): Cn1ncc(C(=O)Nc2cncc(-c3cc(Cl)cc(Cl)c3)c2N2CCC(N)CC2)c1C(F)(F)F
InChIKey: PZYGPMIBLQNMOM-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SSTR2 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 30 mins by GloSensor cAMP Assay
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 513.35, ALogP 4.99, HBA 6, HBD 2, PSA 89.07, QED 0.51
Compound (SMILES): CN(CCC=C1c2ccccc2CCc2ccccc21)C(CCN)C(=O)NCc1ccccc1
InChIKey: GNTZZKMAQQSFOH-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in human HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: IC50 = 8128.31 nM (pChEMBL 5.090000152587891)
Descriptors: MW 453.63, ALogP 4.57, HBA 3, HBD 2, PSA 58.36, QED 0.5
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)Cn3cc(CN4CC[C@@]56C=C[C@H](O)C[C@@H]5Oc5c(OC)ccc(c56)C4)nn3)c2c1
InChIKey: BONSTVLWAPBWEJ-LZZMJICFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate incubated for 25 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 5412 nM (pChEMBL 5.269999980926514)
Descriptors: MW 584.68, ALogP 2.86, HBA 9, HBD 3, PSA 126.76, QED 0.26
Compound (SMILES): Cl.Nc1c2c(nc3c(Cl)cc(Cl)cc13)CCCC2
InChIKey: LGCMTNAYQLXBAX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE assessed as reduction in cholinesterase activity using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 267.16, ALogP 4, HBA 2, HBD 1, PSA 38.91, QED 0.78
Compound (SMILES): CNc1ncnc2c1ccn2[C@@H]1O[C@@H]2[C@@H](Oc3ccc4cc(Br)c(N)nc4c3)CC[C@]2(O)[C@H]1O
InChIKey: OOCLXDDUKLGFDC-BYYSDGHJSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) assessed as inhibition of symmetric dimethylation of arginine incubated for 3 days by fluorescence based cellular target engagement assay
Measurement: EC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 527.38, ALogP 2.6, HBA 10, HBD 4, PSA 140.57, QED 0.32
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CNCCOc2cccc3c2ccn3S(=O)(=O)c2ccccc2)CC1
InChIKey: WFNXOOWTLDRZSS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in CHO-K1 membrane incubated for 60 mins by solid scintillation counting analysis
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 513.66, ALogP 4.49, HBA 7, HBD 1, PSA 89.87, QED 0.45
Compound (SMILES): COc1ccccc1CCC(C)NCC(O)c1ccc(O)c2[nH]c(=O)ccc12.Cl
InChIKey: RNSUXBLOIHCQGQ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoreceptor overexpressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 1.549 nM (pChEMBL 8.8100004196167)
Descriptors: MW 382.46, ALogP 2.89, HBA 5, HBD 4, PSA 94.58, QED 0.48
Compound (SMILES): O=C(NCC1CCN(Cc2ccccc2F)CC1)c1n[nH]c2ccc(-c3cccnc3)cc12
InChIKey: XGLLPXIGVHKLST-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE preincubated for 1 min in presence of DNTB followed by addition of acetylthiocholine iodide substrate and measured after 20 mins by Ellman's method
Measurement: IC50 = 2176 nM (pChEMBL 5.659999847412109)
Descriptors: MW 443.53, ALogP 4.41, HBA 4, HBD 2, PSA 73.91, QED 0.46
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)/C=C/C(=O)NC1CCCCC1)(C3)C2
InChIKey: IFJZSDGUGZINOT-CMDGGOBGSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using PHOME as substrate measured after 10 mins by fluorescent based assay
Measurement: IC50 = 24440.6 nM (pChEMBL 4.610000133514404)
Descriptors: MW 358.53, ALogP 3.86, HBA 2, HBD 2, PSA 58.2, QED 0.75
Compound (SMILES): COc1ccc2c(c1)[n+](C)c(C)c1cccn12.[I-]
InChIKey: VFVNLCQOESTMSO-UHFFFAOYSA-M
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 227.29, ALogP 2.23, HBA 2, HBD 0, PSA 17.52, QED 0.58
Compound (SMILES): O=C(CN(Cc1ccc(C(=O)NO)cc1)C(=O)c1cccc2ccccc12)NCc1ccccc1
InChIKey: CAQWEFXQNVGTIF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG/His-tagged human recombinant HDAC1 (1 to 482 residues) expressed in baculovirus infected Sf9 cells using ZMAL (Z-Lys(Ac)-AMC) as fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 467.53, ALogP 3.92, HBA 4, HBD 3, PSA 98.74, QED 0.27
Compound (SMILES): CCCCCNNC(=O)N[C@H]1CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O
InChIKey: KJJPJDHBHVQQPU-RCCFBDPRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Anhui/1/2005(H5N1) Neuraminidase using MUNANA as substrate preincubated for 5 to 15 mins followed by substrate addition and measured after 30 mins by fluorescence spectrophotometric method
Measurement: IC50 = 1098 nM (pChEMBL 5.960000038146973)
Descriptors: MW 412.53, ALogP 1.84, HBA 5, HBD 5, PSA 128.79, QED 0.25
Compound (SMILES): N#Cc1ccc(-n2cc(-c3n[nH]c4cc(Cl)c(N[C@@H]5CCNC5)cc34)cn2)cc1
InChIKey: JMVBNURHAWPOMV-OAHLLOKOSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) using 5'FAM labeled KKKKEEIYFFF-NH2 peptide as substrate incubated for 1.5 hrs
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 403.88, ALogP 3.71, HBA 6, HBD 3, PSA 94.35, QED 0.48
Compound (SMILES): Cc1cc(-c2nc3c(Cl)cc(OCCNC(=O)c4ccccc4)cc3s2)c2ncn(C)c(=O)c2c1
InChIKey: VHSFCIZJRFPBAN-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in ICR mouse platelet-rich plasma assessed as inhibition of PAR4 AP AYPGKF-NH2-induced platelet aggregation by photo-turbidimetry assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505, ALogP 4.98, HBA 7, HBD 1, PSA 86.11, QED 0.33
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(C(F)(F)F)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: JVGFGDPGTVUOKR-MOVYNIQHSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 591.64, ALogP 5.42, HBA 6, HBD 3, PSA 106.25, QED 0.24
Compound (SMILES): CNC(=O)c1cc(-c2ccsc2)n(-c2ccc(Cl)cc2)n1
InChIKey: NSTWJDPNJFTZSG-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 317.8, ALogP 3.61, HBA 4, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): OCCCNc1nc(Nc2cccc(F)c2)c2ccccc2n1
InChIKey: IEUCRNXTUOKQRD-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain using Z-FR-AMC as substrate by fluorometry
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 312.35, ALogP 3.31, HBA 5, HBD 3, PSA 70.07, QED 0.61
Compound (SMILES): CC1(C)[C@H]2CC[C@]1(C)N(Cc1cn(-c3ccccc3F)nn1)C(=O)C2
InChIKey: IUUDZIJFTZWMQM-DJJJIMSYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of recombinant human N terminal his-tagged HSP90 alpha (1 to 732 residues) expressed in Escherichia coli measured after 60 mins by Flourescence polarization assay
Measurement: IC50 = 2.68 nM (pChEMBL 8.569999694824219)
Descriptors: MW 342.42, ALogP 3.33, HBA 4, HBD 0, PSA 51.02, QED 0.86
Compound (SMILES): CCN(CCCCCCOc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)c(O)c1)Cc1ccccc1OC
InChIKey: JXDNZESCVUXGPQ-LTGZKZEYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-induced amyloid beta (1 to 42) (unknown origin) aggregation by T-fluorescence assay relative to control
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 530.71, ALogP 6.82, HBA 6, HBD 1, PSA 62.24, QED 0.12
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cccc(c1)-c1ncnc3ccc-2cc13
InChIKey: HNWJIBREVXYDFW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full length p110alpha (1 to 1068 residues) expressed in baculovirus-infected Sf21 cells by ADP-Hunter Plus assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 523.57, ALogP 4.41, HBA 7, HBD 2, PSA 123.17, QED 0.33
Compound (SMILES): Clc1ccc(-c2n[nH]cc2N2CCCNCC2)cc1
InChIKey: GQPFOKFRIDVKLE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) transfected in HEK293 cells incubated for 1.5 hrs by liquid scintillation counting
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 276.77, ALogP 2.53, HBA 3, HBD 2, PSA 43.95, QED 0.89
Compound (SMILES): N#Cc1ccc(Nc2ncc(C(F)(F)F)c(NCCCNCCN3CCOCC3)n2)cn1
InChIKey: IDCWKROOQFCIGR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 1605 nM (pChEMBL 5.789999961853027)
Descriptors: MW 450.47, ALogP 2.23, HBA 9, HBD 3, PSA 111.02, QED 0.47
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4ccncn4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: PHINIAPYUBKDAN-JBACZVJFSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 491.64, ALogP 4.32, HBA 8, HBD 2, PSA 109.06, QED 0.51
Compound (SMILES): CC[C@@H](NC(=O)c1ccc(Cl)cc1)[C@H]1CC[C@H](c2nccc(OC)n2)CC1
InChIKey: LCRCVPMVOWUYNR-IIDMSEBBSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells preincubated for 2 hrs followed by recombinant human IFNgamma stimulation and measured after 18 hrs by fluorescence based microplate reader assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 387.91, ALogP 4.62, HBA 4, HBD 1, PSA 64.11, QED 0.78
Compound (SMILES): CCN1CCN(c2ccc(Nc3ncc4scc(-c5ccccn5)c4n3)cc2)CC1
InChIKey: ZAYVTQMDMNPVDZ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant FAK (unknown origin) by radiometric kinase assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 416.55, ALogP 4.64, HBA 7, HBD 1, PSA 57.18, QED 0.51
Compound (SMILES): COc1c(F)cc(Nc2ncc3c(n2)N(CCC(C)C)C(=O)OC3C(C)C)cc1F
InChIKey: DXVJQNOSEDDHLU-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK32
Assay: Inhibition of RSK4 (unknown origin) incubated for 40 mins in presence of ATP and lipid substrate by Kinase-Glo plus luminescence assay
Measurement: IC50 = 13781 nM (pChEMBL 4.860000133514404)
Descriptors: MW 420.46, ALogP 5.21, HBA 6, HBD 1, PSA 76.58, QED 0.66
Compound (SMILES): Cn1cc(-c2cc3ncnc(Nc4ccc(CC(=O)Nc5ccc(C(C)(C)C)cc5)cc4)c3s2)cn1
InChIKey: CPIBIRNZZWUXGT-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant His-tagged human TRKA (441 to 796 residues) expressed in baculovirus expression system using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 1 hr followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 496.64, ALogP 6.31, HBA 7, HBD 2, PSA 84.73, QED 0.29
Compound (SMILES): COc1ccc(CNC(=O)Nc2c(C)nc3c(C)cc(-c4ccc(CN5CCC(O)CC5)cc4)cn23)cc1Cl
InChIKey: CCBBPIWHOVIJME-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured every 1 min for 30 mins by fluorescence microplate reader assay
Measurement: IC50 = 10.97 nM (pChEMBL 7.960000038146973)
Descriptors: MW 548.09, ALogP 5.56, HBA 6, HBD 3, PSA 91.13, QED 0.28
Compound (SMILES): COc1ccc2nc(OC)n(CCNC(C)=O)c2c1
InChIKey: OSKMTHQTYBZVLY-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[1251]-iodomelatonin from human MT1 receptor expressed in CHO cells incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 263.3, ALogP 1.19, HBA 5, HBD 1, PSA 65.38, QED 0.88
Compound (SMILES): CCC(=O)N1CCN(Cc2nc3ccccc3n2Cc2cccc(C)c2)CC1
InChIKey: CGOFIQVXLFMZKA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 assessed as NADH formation using propionaldehyde as substrate by spectrophotometry
Measurement: IC50 = 626 nM (pChEMBL 6.199999809265137)
Descriptors: MW 376.5, ALogP 3.45, HBA 4, HBD 0, PSA 41.37, QED 0.68
Compound (SMILES): CC#C[C@]1(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)N=C(N)OCC12CC(F)(F)C2
InChIKey: UKEKFCISVPCTHV-JOCHJYFZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (1 to 454 residues) (unknown origin) using APP harboring Swedish Lys/Met mutant-derived peptide as substrate by FRET assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 477.42, ALogP 3.15, HBA 7, HBD 2, PSA 111.72, QED 0.51
Compound (SMILES): COc1cc2nc(N3CCC(F)(F)CC3)nc(NC3CCC3)c2cc1OC.O=C(O)C(F)(F)F
InChIKey: USPXZWXTEOUWLE-UHFFFAOYSA-N
Target: Inactive serine/threonine-protein kinase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: P49842
Assay: Inhibition of recombinant human STK19 using HA-tagged GTP-preloaded NRAS as substrate incubated for 0-40 mins and measured by ADP-Glo assay
Measurement: IC50 = 98.77 nM (pChEMBL 7)
Descriptors: MW 378.42, ALogP 3.85, HBA 6, HBD 1, PSA 59.51, QED 0.85
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(CCN3CCCc4ccc(CN(C)C)cc43)cc2)cc1
InChIKey: MEWHHLHMBWJDNE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labelled RORgammat (unknown origin) assessed as biotinylated SRC recruitment measured after 1 hr by dual FRET assay
Measurement: EC50 = 99.4 nM (pChEMBL 7)
Descriptors: MW 519.71, ALogP 4.72, HBA 5, HBD 1, PSA 69.72, QED 0.42
Compound (SMILES): CCCC(c1nc2ccc(Br)cc2c(=O)n1CC)N1CCNCC1
InChIKey: HDIJFXKORLPSOQ-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Displacement of [3H]-gabapentin from human Cav alpha2delta1 expressed in CHO-K1 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 393.33, ALogP 2.93, HBA 5, HBD 1, PSA 50.16, QED 0.85
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2C[C@@H]2C)cc(Cc2cccc3[nH]ccc23)n1
InChIKey: NKWGFXURQXWUHE-SGTLLEGYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 362.43, ALogP 2.65, HBA 3, HBD 3, PSA 86.88, QED 0.65
Compound (SMILES): C=C(COc1c(C)cc(/C=C/C(=O)c2ccc(SC)cc2)cc1C)C(=O)O
InChIKey: ZWYRGFQBVFBCPP-BJMVGYQFSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells infected with FLA-ST assessed as inhibition of LPS- induced IL-1beta production by ELISA
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 382.48, ALogP 4.94, HBA 4, HBD 1, PSA 63.6, QED 0.4
Compound (SMILES): COc1ccc(Sc2ccc3c4c(cccc24)C(=O)C(C#N)=C3C#N)cc1
InChIKey: YRAZFSTXMLTYSU-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of FAM-Bim peptide binding to human Bcl-2 (2 to 206) measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 368.42, ALogP 5, HBA 5, HBD 0, PSA 73.88, QED 0.65
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1ccc(F)c(c1)C(=O)NCc1ccc(s1)-c1ncnc3cc-2sc13
InChIKey: IICNWQTVBNJGKW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by ADP-Glo assay
Measurement: IC50 = 6.34 nM (pChEMBL 8.199999809265137)
Descriptors: MW 553.62, ALogP 4.67, HBA 9, HBD 2, PSA 123.17, QED 0.31
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1COCCCCCC(=O)N2CCC[C@@]2(C)C(=O)N1)C(=O)[C@@]1(C)CO1
InChIKey: BINSOLVECRQKPH-BYIOMEFUSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of human 20S proteasome LMP2 using Ac-PAL-AMC as fluorogenic substrate measured every minute for 1 hr by fluorescence assay
Measurement: IC50 = 4583 nM (pChEMBL 5.340000152587891)
Descriptors: MW 465.59, ALogP 1.33, HBA 6, HBD 2, PSA 117.34, QED 0.57
Compound (SMILES): O=C(O)c1ccc(-c2ncnc3cc(-c4ccccc4)sc23)cc1C1CCCC1
InChIKey: GSFADNDFWGOJIT-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Inhibition of human CAMKK2 using CAMKKtide as substrate assessed as residual activity by [gamma-33P]-ATP assay relative to control
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 400.5, ALogP 6.38, HBA 4, HBD 1, PSA 63.08, QED 0.43
Compound (SMILES): C/C(=C\C[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C)[C@@H](O)Cc1c(O)c(Cl)c(C)c(C=O)c1O
InChIKey: BOOMDDPJDDUVDC-BZGAIODRSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant N-terminal His-tagged human DHODH (31 to 395 residues) expressed in Escherichia coli using DL-dihydroorotic acid as substrate and Q0 as coenzyme by DCIP based assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 422.95, ALogP 4.75, HBA 5, HBD 3, PSA 94.83, QED 0.45
Compound (SMILES): CCCCCCOc1ccc(C2C3=C(CCCC3=O)NC3=C2C(=O)c2ccccc23)cc1
InChIKey: YTPNEKHUXVGGHI-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Inverse agonist activity at human GPR174 expressed in cells assessed as inhibition of CRE-luc reporter activity by measuring decrease in Gs-protein signalling activity
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 427.54, ALogP 5.95, HBA 4, HBD 1, PSA 55.4, QED 0.56
Compound (SMILES): COc1cc2nc(-c3ccc(C)o3)cc(NCC3CCN(c4ccc(C(=O)NO)cn4)CC3)c2cc1OC
InChIKey: QLRMAMBVXWCJDE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human C-terminal His-tagged/C-terminal Flag-tagged HDAC1 using fluorogenic acetylated peptide as substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 517.59, ALogP 4.66, HBA 9, HBD 3, PSA 121.98, QED 0.23
Compound (SMILES): CCOP(=O)(OCC)C(NC(=O)COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1)c1ccc(OC)cc1
InChIKey: SJKRQHKIWUTWJI-YQEUNXDASA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human Hep3B cells co-transfected with luciferase reporter plasmid containing six copies of HREs and pRL-CMV vector assessed as reduction in luciferase activity incubated for 24 hrs under hypoxic condition by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 763.91, ALogP 9.25, HBA 9, HBD 2, PSA 137.46, QED 0.17