lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(C)c(Cl)cc1S(=O)(=O)Nc1ccc2c(c1)N(C(=O)c1ccco1)CCC2
InChIKey: KXCBTFVHUFFVNM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by Lanthascreen TR-FRET competition binding assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 460.94, ALogP 4.64, HBA 5, HBD 1, PSA 88.85, QED 0.6
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(C(=O)Nc2ccc(-n3cccn3)cc2)c1OC
InChIKey: ZKVTWPITXACVMU-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 dependent IFNalpha-stimulated STAT3 phosphorylation in human Jurkat cells
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 526.56, ALogP 3.37, HBA 9, HBD 4, PSA 152.16, QED 0.26
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc(OC)c(OC)c2)ccc1O
InChIKey: NLVDGTKNDDFJOO-QPJJXVBHSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate incubated for 10 mins
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 314.34, ALogP 3.31, HBA 5, HBD 1, PSA 64.99, QED 0.65
Compound (SMILES): CC(C)C[C@H]1CN(CC(=O)NCCC(=O)N[C@@H](CCCCNC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)C(N)=O)C(=O)CCSCc2ccc(cc2)C(=O)N[C@@H](CCCCN)CN(C(=O)CCc2ccccc2)CC(=O)N[C@@H](CC(C)C)CN(C(=O)CCC2CCCCC2)CC(=O)N[C@@H](Cc2ccccc2)CN(C(=O)Cc2ccc3ccccc3c2)CC(=O)N1
InChIKey: UIPLJNOPDSIJLA-NPLZVCTMSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity to human recombinant PTGER2 assessed as dissociation constant by high throughput fluorescence polarization assay
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1922.44
Compound (SMILES): O=C1Cc2ccc(cc2)OCCOCCOCCOc2cccc(c2)CC(=O)Nc2nnc(s2)CCCCc2nnc(s2)N1
InChIKey: POKOBDJLYRLKBP-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 638.77, ALogP 4.12, HBA 12, HBD 2, PSA 146.68, QED 0.27
Compound (SMILES): CC(C)c1ccc2[nH]c(-c3ncc(NCc4cccnc4N(C)S(C)(=O)=O)cn3)nc2c1
InChIKey: HJFKHTMVRLNXHM-UHFFFAOYSA-N
Target: SRSF protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SB4
Assay: Inhibition of SRPK1 (unknown origin) using RS peptide as substrate incubated for 120 mins in the presence 33P-ATP
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 451.56, ALogP 3.55, HBA 7, HBD 2, PSA 116.76, QED 0.44
Compound (SMILES): Cc1ccc2nc(-c3ccc(NS(=O)(=O)Cc4cccc([N+](=O)[O-])c4)cc3)sc2c1
InChIKey: AQXXCIWPQCPCOV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4-fused RORgamma LBD (262 to 507 residues) transfected in HEK293T cell measured after 24 hrs by dual luciferase assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 439.52, ALogP 5.12, HBA 6, HBD 1, PSA 102.2, QED 0.33
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN1C(=O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CCCNC(=N)N)CSc2ccccc21)C(=O)O
InChIKey: ZROUJGDEBTYVNO-SDSNQROBSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity to B2 bradykinin receptor (unknown origin)
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1050.21
Compound (SMILES): Cl.Fc1cnc(Nc2ccc(CN3CCNCC3)cn2)nc1-c1ccc2scnc2c1
InChIKey: SRFWRSIOYSBFGN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of hexa His-tagged DYRK2 (72 to 479 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as substrate phosphorylation using 4E-BP1 as substrate in presence of [gamma33-P]ATP incubated for 2 hrs by scintillation counter analysis
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 421.51, ALogP 3.44, HBA 8, HBD 2, PSA 78.86, QED 0.51
Compound (SMILES): O=C1NC(=O)C(=NNc2cccc(-c3nc4ccccc4[nH]3)c2)C(=O)N1
InChIKey: FHKZZINQCMHAGZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 7470 nM (pChEMBL 5.130000114440918)
Descriptors: MW 348.32, ALogP 1.36, HBA 6, HBD 4, PSA 128.34, QED 0.53
Compound (SMILES): Cc1c(C(=O)N[C@@H](CCC2CC2)C(=O)Nc2ccc(C#N)cc2)[nH]c2c1C(=O)CC(C)(C)C2
InChIKey: OWORSODZTADOQX-IBGZPJMESA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of N-terminal GST-tagged human recombinant G9a (785 to 1210 residues) expressed in baculovirus infected Sf9 cells incubated for 1 hr by AlphaLISA analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 446.55, ALogP 4.28, HBA 4, HBD 3, PSA 114.85, QED 0.59
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(NCCc1ccccc1)c1ncncc12
InChIKey: RNIUZVHLSOCFGG-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of C-terminal Nano-Luc fused human CK2alpha expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of tracer K10 by NanoBRET assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 344.37, ALogP 3.53, HBA 5, HBD 2, PSA 88, QED 0.54
Compound (SMILES): C/C(=N\OCc1cccc(C(=O)O)c1)c1ccc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cc1F
InChIKey: MZJHDHROFABIRQ-MHDJOFBISA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human Huh-7 cells co-transfected with FXRE-Luc reporter plasmid assessed as receptor transactivation incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 55.8 nM (pChEMBL 7.25)
Descriptors: MW 569.42, ALogP 7.88, HBA 6, HBD 1, PSA 94.15, QED 0.15
Compound (SMILES): COc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)NC45CC6CC(CC(C6)C4)C5)c(C)c3)c2cc1C(N)=O
InChIKey: VJIZPJNFCPSGJO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wild type rearranged during transfection kinase (unknown origin) preincubated for 1 hr followed by addition of development agent incubated for 1 hr measured by FRET-based Z'-Lyte assay
Measurement: IC50 = 40.5 nM (pChEMBL 7.389999866485596)
Descriptors: MW 580.69, ALogP 5.62, HBA 8, HBD 3, PSA 133.39, QED 0.25
Compound (SMILES): CCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3ccc(CN4C[C@H]5C[C@@H]4CN5C)cc3)c2n1
InChIKey: RIJUCCOLHSAZPO-DHIUTWEWSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Inhibition of the Activation Assay: As human TLR7 expressing cell line, HEK293 cell line was bought from IMGENEX Corporation (TLR7/NF-ηB/SEAPorter HEK293 cell), which is human embryonic kidney cell line and stably expresses full-length human TLR7 gene and secreted alkaline phosphatase (SEAP) reporter gene under the transcriptional control of an NE-ηB response element. The TLR7/NF-ηB/SEAPorter HEK293 cell was cultivated with DMEM containing 10% fetal bovine serum (FBS) and 10 μg/mL blasticidin S at 37° C. in the presence of 5% CO2. The TLR7/NF-ηB/SEAPorter HEK293 cell was seeded into 96-well microtiter plate at 5×104 cell/90 μL/well, and the place was cultivated at 37° C. in a CO2 incubator overnight. Each test compound that was diluted with the medium was added to the wells (10 μL/well), wherein each final concentration was adjusted to 0.001, 0.003, 0.01, 0.03, 0.1, 0.3, 1, 3, and 10 μmol/L, or 0.01, 0.03, 0.1, 0.3, 1, 3, 10, 30, and 100 μmol/L. After 0.5 hour, R-848 that is TLR7/8 ligand was added to each well (10 μL/well), wherein each final concentration was adjusted to 200 nmol/L. The total volume was adjusted to 110 μL/well, the test samples were incubated in CO2 incubator for 20±1 hours, and then the SEAP activity was measured as activation of TLR7. The SEAP activity was evaluated as follows: p-nitro-phenyl phosphate (pNPP) (Invitrogen) was added to the incubated sample (50 μL/well); after 15 minutes, 4 mol/L sodium hydroxide solution (nacalai tesque) was added thereto (50 μL/well) to quench the reaction; and the absorbance of each sample was measured at 405 nm with microplate reader Elx808 (BioTek). The 50% inhibitory concentration (IC50 value) of each sample compound was calculated based on 100% of the SEAP activity wherein the test sample comprises no sample compound.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 487.58, ALogP 3.67, HBA 8, HBD 0, PSA 72.2, QED 0.39
Compound (SMILES): CCCCc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc(Cl)c(Cl)cc4n3)o2)cc1
InChIKey: VFIALJKHHJDTGC-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of human recombinant N-terminal His6-tagged eIF4A expressed in Escherichia coli BL21 CodonPlus cells using ATP and yeast RNA as substrate preincubated with enzyme for 20 mins followed by susbtrate addition and measured after 4 hrs by Malachite green ATPase assay
Measurement: IC50 = 90060 nM (pChEMBL 4.039999961853027)
Descriptors: MW 440.33, ALogP 7.51, HBA 3, HBD 1, PSA 63.33, QED 0.34
Compound (SMILES): CC1CCCCN1C(=O)c1ccc(-c2nn3c(-c4ccc(C#N)cc4)cnc3s2)cc1
InChIKey: DHAZVVKQOCTFFZ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of MNK1 (unknown origin) incubated for 60 mins using CREB as substrate in presence of ATP by LANCE Ultra kinase assay
Measurement: IC50 = 36.91 nM (pChEMBL 7.429999828338623)
Descriptors: MW 427.53, ALogP 5.01, HBA 6, HBD 0, PSA 74.29, QED 0.46
Compound (SMILES): CC(O)(CC#Cc1ccccc1)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
InChIKey: MHSIPJGKEHUWFL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to N-terminal 6His tagged human HSP90alpha (1 to 223 residues) expressed in Escherichia coli BL21 (DE3) cells incubated for 24 hrs by fluorescence polarization assay
Measurement: IC50 = 861 nM (pChEMBL 6.070000171661377)
Descriptors: MW 397.47, ALogP 4.2, HBA 3, HBD 2, PSA 60.77, QED 0.65
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]nc(-c4ccncc4)c3c2)Cn2nnnc2N1C
InChIKey: SCRHBMKJEJWROD-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of N-terminal GST-fused human wild type LRRK2 using fluorescein-labeled LRRKtide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 387.41, ALogP 1.97, HBA 8, HBD 2, PSA 117.51, QED 0.55
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)CCC(C2CCOCC2)O3)cc1
InChIKey: WXHDYSWCFLGWGV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY from APC-labelled human RORgammat LBD incubated for 15 mins by by LANCE detection analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 457.64, ALogP 5.22, HBA 4, HBD 0, PSA 55.84, QED 0.57
Compound (SMILES): Fc1ccc([C@H]2c3ccccc3CCN2C2=NC[C@H]3CNC[C@H]3O2)cc1
InChIKey: VCOJSGONVLYCAF-AHRSYUTCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 351.43, ALogP 2.75, HBA 4, HBD 1, PSA 36.86, QED 0.86
Compound (SMILES): C=C1C(=O)O[C@@H]2C/C=C(\C)CC3C=C(C[C@H](OC(=O)/C(C)=C\C)[C@@H]12)C(=O)O3
InChIKey: NOGPBBDPVIHTCB-MVIQNQGDSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Inhibition of GPR52 (unknown origin)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 372.42, ALogP 2.94, HBA 6, HBD 0, PSA 78.9, QED 0.32
Compound (SMILES): CC1(C)CCN(Cc2ccc(C(=O)NC[C@]3(O)CCCN(c4cc(NCc5ccccc5)ncn4)C3)c(O)c2)CC1
InChIKey: PWYRDVXYAOGDNK-JGCGQSQUSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin)
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 558.73, ALogP 4.18, HBA 8, HBD 4, PSA 113.85, QED 0.31
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1C)C(=O)N1CCN(C(=O)[C@@H](C)NC(=O)c2cccc3ccccc23)CC1
InChIKey: ZOEKUVGKOXRGLK-NEEKEDPPSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of recombinant human TG2 expressed in Escherichia coli BL21 assessed as inhibition constant using AL5 as substrate by continuous chromogenic assay
Measurement: Ki = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 625.77, ALogP 3.14, HBA 5, HBD 3, PSA 127.92, QED 0.2
Compound (SMILES): CCc1nnsc1C(=O)Nc1nnc(SCc2ccc(C)c(C)c2)s1
InChIKey: QMCYHOFNZXUQCX-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09428
Assay: Activation of Kir6.2/SUR1 (unknown origin) channel opening expressed in human T-REx-293 cells by thallium flux assay
Measurement: EC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 391.55, ALogP 4.11, HBA 8, HBD 1, PSA 80.66, QED 0.5
Compound (SMILES): CC(C)c1cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: INGBVPYGAUDLJB-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of Wee1 (unknown origin) incubated for 60 mins by LanthaScreen Eu-Kinase binding assay
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 485.64, ALogP 4.66, HBA 8, HBD 2, PSA 82.34, QED 0.41
Compound (SMILES): c1cnc(SCCN2c3ccccc3Sc3ccccc32)nc1
InChIKey: XDILZYAIECKMLB-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate incubated for 30 mins by fluorescence based microplate reader assay
Measurement: IC50 = 3404 nM (pChEMBL 5.46999979019165)
Descriptors: MW 337.47, ALogP 4.87, HBA 5, HBD 0, PSA 29.02, QED 0.5
Compound (SMILES): CCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](N)C(=O)NCCN1CCOCC1)OC(=O)CCCCCCCCCCC
InChIKey: VPZGWRQABARXAD-CZNDPXEESA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 transfected in HEK293 cells
Measurement: EC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 672.03, ALogP 6.79, HBA 9, HBD 2, PSA 120.19, QED 0.06
Compound (SMILES): C#C[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCC(=O)C=C12
InChIKey: JTFYIUMDFFPNCQ-NRPQEYHISA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 1901.08 nM (pChEMBL 5.71999979019165)
Descriptors: MW 310.44, ALogP 3.95, HBA 2, HBD 0, PSA 34.14, QED 0.63
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2ccccc2C#Cc2ccc(C(=O)O)nc2)c2ncccc12
InChIKey: ZGUSMMUTIWZXMZ-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of human MCT4 in human MDA-MB-231 cells assessed as inhibition of lactate efflux preincubated for 30 mins followed by D(+)glucose and measured after 4 hrs by dialysis based UHPLC-ESI-Q-Orbitrap-MS analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 473.51, ALogP 3.93, HBA 6, HBD 2, PSA 118.48, QED 0.41
Compound (SMILES): COc1ccc(Nc2c(-c3ccc4[nH]nc(C)c4c3)nc3cnc(N4CCOCC4)cn23)cc1
InChIKey: MMGISFPICVJOTN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) using C-terminal biotinylated tetra-acetylated histone H4 peptide as substrate incubated for 2.5 hrs by alphascreen assay
Measurement: IC50 = 5150 nM (pChEMBL 5.289999961853027)
Descriptors: MW 455.52, ALogP 4.17, HBA 8, HBD 2, PSA 92.6, QED 0.41
Compound (SMILES): C[C@@H]1Nc2ccc3ncc(n3n2)C(=O)NC2(CC2)COc2ccc(F)cc21
InChIKey: OSOHXUSZEVLQCS-NSHDSACASA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin)
Measurement: IC50 = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 367.38, ALogP 2.7, HBA 6, HBD 2, PSA 80.55, QED 0.64
Compound (SMILES): Cc1cc(N2CC3(CN(C(=O)c4ccccc4C)C3)C2)nc(N2CCCC2)n1
InChIKey: JMCLCGGZHYKFMS-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Chaperone activity at GCase N370S GBA mutant in patient derived fibroblast cell using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate assessed as substrate cleavage by measuring concentration required for maximal response incubated for 5 days by fluorescence based assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 377.49, ALogP 2.66, HBA 5, HBD 0, PSA 52.57, QED 0.82
Compound (SMILES): CCOP(=O)(OCC)C(C)NC(=O)c1cc(-c2cccc(OC)c2)n(-c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: UQEUFNCTIMWIJA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 536.55, ALogP 3.54, HBA 9, HBD 2, PSA 151.84, QED 0.35
Compound (SMILES): CC(N)CSc1ccc(Br)cc1
InChIKey: LAEPZQUIWYQOMM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A assessed as inhibition of 4-hydroxyquinoline formation using kynuramine as substrate by fluorescence spectrophotometry analysis
Measurement: IC50 = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 246.17, ALogP 2.89, HBA 2, HBD 1, PSA 26.02, QED 0.83
Compound (SMILES): C/C(=N\OCc1cc(C(=O)O)ccc1C#N)c1ccc(OCc2c(-c3ccccc3OC(F)(F)F)noc2C2CC2)cc1Cl
InChIKey: YQSSHFJUFMLIMK-YSYOEVFLSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human Huh-7 cells co-transfected with FXRE-Luc reporter plasmid assessed as receptor transactivation incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 36.1 nM (pChEMBL 7.440000057220459)
Descriptors: MW 625.99, ALogP 7.86, HBA 8, HBD 1, PSA 127.17, QED 0.13
Compound (SMILES): O=C(c1cccs1)c1sc(N2CCOCC2)nc1-c1ccc([N+](=O)[O-])cc1
InChIKey: ZCFFHFGLYPYSQU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 401.47, ALogP 3.85, HBA 8, HBD 0, PSA 85.57, QED 0.37
Compound (SMILES): C[C@H]1CCCCN1C(=O)c1nc(C(=O)NCC(C)(C)O)sc1-c1cnc(NCC(C)(C)C)cc1C(F)(F)F
InChIKey: QMFUYPDEWUXDIT-HNNXBMFYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human RORgammmat LBD expressed in Escherichia coli by ThermoFluro assay
Measurement: Kd = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 555.67, ALogP 5.2, HBA 7, HBD 3, PSA 107.45, QED 0.43
Compound (SMILES): C[C@@H]1Cc2cc(OCCCN3CCCC3)ccc2[C@H]2CC[C@]3(C)[C@@H](N4CCCC4)CC[C@H]3[C@H]12
InChIKey: SORNPDADRIGIFO-LSVBPWPTSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of imetit-stimulation ERK1/2 phosphorylation by ELISA analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 450.71, ALogP 6.12, HBA 3, HBD 0, PSA 15.71, QED 0.49
Compound (SMILES): Fc1ccc(Nc2nc(-c3nccs3)cs2)cc1
InChIKey: JKLORPQQXDJLFW-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 35.65 nM (pChEMBL 7.449999809265137)
Descriptors: MW 277.35, ALogP 4.15, HBA 5, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): Nc1ccc(CNC(=O)c2ccc(Cl)cc2OCC(=O)O)c(F)c1
InChIKey: GFJYPJDGRCZNDI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human Aldose reductase using glyceraldehyde as substrate preincubated for 5 mins in presence of NADPH followed by substrate addition and measured after 3 mins by UV-visible spectrophotometric assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 352.75, ALogP 2.45, HBA 4, HBD 3, PSA 101.65, QED 0.69
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(Cl)cc3)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1OC
InChIKey: SLRCLRFZXHWGEW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 by enzyme immunoassay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 469.95, ALogP 4.52, HBA 6, HBD 1, PSA 96.44, QED 0.45
Compound (SMILES): COc1cccc(-c2cccc(NC(=O)c3nc4c(s3)CNCC4)c2C#N)c1F
InChIKey: UMVFAQOSTWOZIJ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 408.46, ALogP 3.73, HBA 6, HBD 2, PSA 87.04, QED 0.69
Compound (SMILES): CNCCNCc1cccc(-c2nc(NC3CCOCC3)c(C)c(-c3ccc(S(C)(=O)=O)cc3)n2)c1
InChIKey: ZGPKKFATQBXLFS-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human CARM1 (140 to 480 residues) incubated for 15 mins measured after 60 min by AlphaLISA assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 509.68, ALogP 3.42, HBA 8, HBD 3, PSA 105.24, QED 0.36
Compound (SMILES): [2H]C1([2H])CC[C@]2(COc3nc(N4CC5CCC4CN5)c4cnc(-c5cc(O)cc(Cl)c5C5CC5)c(F)c4n3)C[C@]([2H])(F)CN12
InChIKey: UIVPVMFQHOTOOG-SBSLWDMPSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of human KRAS G12D mutant in human AGS cells assessed as reduction in phosphorylated ERK level incubated for 3 hrs
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 583.08, ALogP 4.96, HBA 8, HBD 2, PSA 86.64, QED 0.42
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(O)cc2)CC1
InChIKey: ZVWPAJGWVHTYOY-UHFFFAOYSA-N
Target: NADP-dependent malic enzyme, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16798
Assay: Inhibition of His-tagged human recombinant ME3 (26 to 604 residues) using L-malate and beta-NADP+ as substrate preincubated with enzyme for 5 mins followed by beta-NADP+ challenge and incubated under shaking for 5 mins followed by incubation for 3 hrs without shaking by resorufin dye based fluorescence analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 330.82, ALogP 2.94, HBA 3, HBD 1, PSA 43.78, QED 0.94
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H]1CSCSC[C@@H](C(N)=O)NC1=O
InChIKey: MMGMMVCZPALFDF-ZHFLEWKPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO-K1 cells incubated for 1 hr by 1450 microbeta scintillation counter analysis
Measurement: Ki = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1030.29
Compound (SMILES): O=c1c(OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: FZKBNCDAGYDHTP-PRPRGGMHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease by FRET assay
Measurement: IC50 = 42790 nM (pChEMBL 4.369999885559082)
Descriptors: MW 464.38, ALogP -0.54, HBA 12, HBD 8, PSA 210.51, QED 0.23
Compound (SMILES): CC(C)C[C@@H](NC(=O)C1(C(F)(F)F)CCCCC1)C(=O)Nc1nnc(Cc2ccc(C#N)cc2)s1
InChIKey: LXRBPWHQMGKMRT-GOSISDBHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 21 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK80
Assay: Inhibition of human full length USP21 using Btn-Ahx-PNIRFLD-K(Ubi)-LPQQT-GD-amide as substrate preincubated for 15 to 20 mins followed by substrate addition and measured after 25 mins by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 507.58, ALogP 4.98, HBA 6, HBD 2, PSA 107.77, QED 0.52
Compound (SMILES): CCCc1ccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)[O-])c5cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c45)ccc3C(C)(C)C)c2)c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: OVJKUJPWKCPHCH-UHFFFAOYSA-H
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of heparanase (unknown origin)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 1367.44
Compound (SMILES): CCCCCC1C(C)=c2c(OCc3nnc(SCC(=O)N4CCN(c5ccccc5)CC4)o3)nn(C)c(=O)c2=C1C
InChIKey: ZQYQLJFVZSLMDC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by colorimetric assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 578.74, ALogP 2.73, HBA 10, HBD 0, PSA 106.59, QED 0.25
Compound (SMILES): CS(=O)(=O)c1cccc(NC(=O)c2cc([N+](=O)[O-])c(Sc3c(Cl)cncc3Cl)s2)c1
InChIKey: NSSYPJNYEPMOLH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-EKL as substrate by SDS-PAGE assay
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 504.4, ALogP 5.17, HBA 8, HBD 1, PSA 119.27, QED 0.36
Compound (SMILES): Cc1onc(-c2ccccc2)c1C=CCCCCCNC(=O)C(C)(C)S
InChIKey: ZGHBHVXMFJZHBU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human full length recombinant HDAC1 expressed in baculovirus infected Sf9 cells using RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 372.53, ALogP 5.05, HBA 4, HBD 2, PSA 55.13, QED 0.48
Compound (SMILES): COc1cc(COc2ccccc2C2(C)CN(CC(=O)O)C(=O)O2)cc(OC)c1OC
InChIKey: IOLZNHDJBITFKN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of ARL2 (unknown origin)
Measurement: IC50 = 3190 nM (pChEMBL 5.5)
Descriptors: MW 431.44, ALogP 3.04, HBA 7, HBD 1, PSA 103.76, QED 0.65
Compound (SMILES): O=C(O)/C=C/c1c(-c2ccc(Nc3cccc(C(F)(F)F)c3)cc2)c(-c2ccccc2)c2n1CCC2
InChIKey: CFIZIQBYWCMMKE-FOCLMDBBSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 488.51, ALogP 7.63, HBA 3, HBD 2, PSA 54.26, QED 0.27
Compound (SMILES): CN1CCN(C2CCN(c3ccc(Nc4ncc5cc(C6CC6)n(-c6cccc(N=S(C)(C)=O)n6)c5n4)cc3)CC2)CC1
InChIKey: DGOIZEJUXOVDTI-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of Wee1 (unknown origin) incubated for 60 mins by LanthaScreen Eu-Kinase binding assay
Measurement: IC50 = 2.54 nM (pChEMBL 8.600000381469727)
Descriptors: MW 599.81, ALogP 5.01, HBA 10, HBD 1, PSA 94.78, QED 0.32
Compound (SMILES): O=C[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1Cc2ccccc2CN1
InChIKey: URAZNJORDPZLHD-UFYCRDLUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His6-tagged recombinant SARS-CoV-2 MPro transfected in Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQSGFRKM-E(Edans)-NH2 as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by FRET assay
Measurement: IC50 = 37840 nM (pChEMBL 4.420000076293945)
Descriptors: MW 435.49, ALogP -0.2, HBA 6, HBD 5, PSA 144.66, QED 0.29
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1C1CCN(C(=O)CCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1
InChIKey: SCKVBJQVIWIMMY-AHHHCUNGSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to GST-tagged human SOS1 (564 to 1049 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as binary complex formation by measuring dissociation constant incubated for 15 mins by fluorescence polarization-based displacement assay
Measurement: Kd = 75.7 nM (pChEMBL 7.119999885559082)
Descriptors: MW 1014.23
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@H]2CCCN2)[C@@H](O)[C@H]1O
InChIKey: LKVJEMXWEODCAY-FGOODDOWSA-N
Target: Bifunctional glutamate/proline--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: P07814
Assay: Binding affinity to human Prolyl-tRNA synthetase
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 443.44, ALogP -2.84, HBA 13, HBD 5, PSA 203.81, QED 0.31
Compound (SMILES): Cc1c(Cl)c(=O)oc2cc(OCCCCS(=S)N3CCCCC3C)ccc12
InChIKey: OPVUXFRALPSJKT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate incubated for 15 mins followed by substrate addition and measured upto 20 mins by Amplex Red assay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 428.02, ALogP 4.78, HBA 4, HBD 0, PSA 42.68, QED 0.47
Compound (SMILES): Brc1ccc2[nH]c3c(c2c1)CCCC3n1cccc1
InChIKey: DSXSCWMFRNQSCG-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of DHODH in human HeLa cells assessed as reduction in hypoxia-induced VEGF expression incubated for 48 hrs by ELISA assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 315.21, ALogP 4.66, HBA 1, HBD 1, PSA 20.72, QED 0.67
Compound (SMILES): O=C(NCCNC(=O)c1cc(=O)c2c(O)cccc2o1)c1ccc(O)c(O)c1
InChIKey: GTBGWFCNTTTXPC-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 RdRp using ATP substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by Alphascreen microplate reader analysis
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 384.34, ALogP 1.07, HBA 7, HBD 5, PSA 149.1, QED 0.33
Compound (SMILES): CC1(C)C[C@@]2(CO)C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: LVSGBVPHXWHENJ-KUVPCWQVSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 5105.05 nM (pChEMBL 5.289999961853027)
Descriptors: MW 330.47, ALogP 3.7, HBA 3, HBD 1, PSA 54.37, QED 0.8
Compound (SMILES): O=c1cc(Cn2cc(COc3ccc(Cl)cc3)nn2)occ1O
InChIKey: CETABFOHGKSGSK-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 333.73, ALogP 2.22, HBA 7, HBD 1, PSA 90.38, QED 0.77
Compound (SMILES): COc1cncc(Cn2[se]c3ccccc3c2=O)c1
InChIKey: KUIRLIWNBIUATO-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) cells using Mca-AVLQSGFR-K(Dnp)K as substrate preincubated for 15 mins followed by substrate addition by FRET assay
Measurement: IC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 319.22
Compound (SMILES): CC(=O)N1CCC(c2cc3c(N[C@H](C)c4cccc(C(F)(F)F)c4)ncnc3n(C)c2=O)CC1
InChIKey: SNDGDJIYFCRSCB-CQSZACIVSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of 6His-tagged SOS1 (unknown origin) mediated GST-tagged KRAS G12D activation preincubated for 15 mins followed by KRAS G12D addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 473.5, ALogP 4.25, HBA 6, HBD 1, PSA 80.12, QED 0.61
Compound (SMILES): CCCCCCCCCCCCNC(=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)NCCCCCCCCCCCC
InChIKey: BMVAZXKLJXZCNL-QKRYWYSASA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 1013.42
Compound (SMILES): CCn1c(=O)c2ccnn2c2cc(N)c(C(=O)NCc3cccnc3)cc21
InChIKey: PKTAJMUNQBHIIP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by ATP and substate addition and measured after 1 hr by ADP-glo reagent based assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 362.39, ALogP 1.58, HBA 7, HBD 2, PSA 107.31, QED 0.54
Compound (SMILES): Oc1cc2cc(c1O)Oc1ccc(cc1)CCc1cccc(O)c1Oc1cccc(c1)CC2O
InChIKey: NJNMMLUSUMUVMX-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of DNA polymerase beta (unknown origin)
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 456.49, ALogP 5.76, HBA 6, HBD 4, PSA 99.38, QED 0.25
Compound (SMILES): CC(=O)OC[C@](C)(OC(C)=O)[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)Oc3cc(-c4cccnc4)oc(=O)c3[C@@H](O)[C@@H]2C1
InChIKey: NIGGKHQHUNJNPM-JJDOQHQHSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of SOAT2 (unknown origin)
Measurement: IC50 = 1272 nM (pChEMBL 5.900000095367432)
Descriptors: MW 529.54, ALogP 2.73, HBA 11, HBD 1, PSA 151.46, QED 0.43
Compound (SMILES): CC(C)(O)C#Cc1ccc2[nH]nc(-c3ccnc(N)n3)c2c1
InChIKey: YYDZERROCWRVDT-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKfyve (unknown origin) using PI(3)P:PS as substrate incubated for 60 mins in presence of ATP
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 293.33, ALogP 1.72, HBA 5, HBD 3, PSA 100.71, QED 0.59
Compound (SMILES): CC(=O)N1CCC(c2cc3c(N[C@H](C)c4cccc(C#N)c4C)ncnc3n(C)c2=O)CC1
InChIKey: VOVRWRGSGYBEDB-MRXNPFEDSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of 6His-tagged SOS1 (unknown origin) mediated GST-tagged KRAS G12D activation preincubated for 15 mins followed by KRAS G12D addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 444.54, ALogP 3.41, HBA 7, HBD 1, PSA 103.91, QED 0.66
Compound (SMILES): CC[C@H]1[C@@H](O)C2C3CC[C@H]([C@H](C)C[C@H](C)C(=O)O)[C@@]3(C)[C@@H](O)CC2[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: NPBCMXATLRCCLF-RSSZJYSTSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR transfected in human NCI-H716 cells assessed as increase in cAMP production
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 450.66, ALogP 4.33, HBA 4, HBD 4, PSA 97.99, QED 0.5
Compound (SMILES): CC(C)(C)[C@@H](CC(=O)O)Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIKey: XKMRUVINQUKSEC-CYBMUJFWSA-N
Target: Polymerase basic protein 2 (SINGLE PROTEIN), Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
UniProt: P03428
Assay: Binding affinity to full length Influenza A virus PB2 cap-binding domain assessed as dissociation constant incubated for 60 mins by fluorescence polarization assay
Measurement: Kd < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 391.83, ALogP 4.11, HBA 5, HBD 3, PSA 103.79, QED 0.6
Compound (SMILES): CC(N)C[Se]c1ccccc1
InChIKey: CDNTXLFYUMPDAO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A assessed as inhibition of 4-hydroxyquinoline formation using kynuramine as substrate by fluorescence spectrophotometry analysis
Measurement: IC50 = 9790 nM (pChEMBL 5.010000228881836)
Descriptors: MW 214.17
Compound (SMILES): O=[N+]([O-])C1=Cc2cc(C#Cc3ccc(Cl)cc3)ccc2OC1C(F)(F)F
InChIKey: AJZHSWJVTHNQNX-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6R expressed in human 1321N1 cells assessed as inhibition of UDP-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 5350 nM (pChEMBL 5.269999980926514)
Descriptors: MW 379.72, ALogP 4.68, HBA 3, HBD 0, PSA 52.37, QED 0.41
Compound (SMILES): O=C(c1cccnc1-c1ccncn1)N1CCC(O)(Cc2ccccc2)CC1
InChIKey: OHRVYMHZGONAKH-UHFFFAOYSA-N
Target: Cholesterol 24-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6A2
Assay: Inhibition of full length N-terminal his6-tagged human CH24H (28 to 494 residues) expressed in Escherichia coli DH5alpha using [14C] cholesterol as substrate preincubated for 15 mins followed by substrate addition and measured after 5 min in presence of beta-NADPH
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 374.44, ALogP 2.75, HBA 5, HBD 1, PSA 79.21, QED 0.76
Compound (SMILES): C#CCCCCCN1CCC(COC(=O)Nc2ccc(F)cc2-c2ccc(F)c(Cl)c2)CC1
InChIKey: IJPOIHRHFSVJOM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expressed in human HEK293T cell membranes by radioligand competition binding based analysis
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 474.98, ALogP 6.74, HBA 3, HBD 1, PSA 41.57, QED 0.32
Compound (SMILES): O=C(/N=c1\scc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1)c1cccs1
InChIKey: BXSNVZCIQOQNET-MRCUWXFGSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 407.48, ALogP 4.92, HBA 6, HBD 0, PSA 77.5, QED 0.36
Compound (SMILES): C/C=C/Cn1cc(-c2ccc(C(=O)N3CCOCC3)c(OC)c2)c2cc(C)[nH]c2c1=O
InChIKey: AVBQIZYXLUVYRI-SNAWJCMRSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Displacement of biotinylated small-molecule ligand from recombinant His-tagged BRD9 (unknown origin) measured after 10 mins by TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 421.5, ALogP 3.36, HBA 5, HBD 1, PSA 76.56, QED 0.64
Compound (SMILES): CNCCNCc1cccc(-c2nc(Cl)c(C)c(NC3CCOCC3)n2)c1
InChIKey: PLHVQDJBIKCNOS-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human CARM1 (140 to 480 residues) incubated for 15 mins measured after 60 min by AlphaLISA assay
Measurement: IC50 = 29.54 nM (pChEMBL 7.53000020980835)
Descriptors: MW 389.93, ALogP 3.01, HBA 6, HBD 3, PSA 71.1, QED 0.48
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(CNC)cc1OC
InChIKey: NKLIQPGAAQEIJG-KRWDZBQOSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at recombinant human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 387.53, ALogP 2.65, HBA 7, HBD 4, PSA 105.32, QED 0.47
Compound (SMILES): CC(C)n1c(=O)ccc2c1ccn2-c1c(Cl)cc(-n2nc(C#N)c(=O)[nH]c2=O)cc1Cl
InChIKey: CEKKJDQFDVJLTR-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Agonist activity at human THRalpha transfected in Huh7 cells co-transfected with luciferase reporter plasmid assessed as reduction in luciferase activity incubated for 16 hrs by Steady-Glo luciferase assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 457.28, ALogP 2.79, HBA 8, HBD 1, PSA 118.47, QED 0.51
Compound (SMILES): CCc1ccn(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C(F)(F)F)nc3)C[C@H]2CCO)n1
InChIKey: LEHFCHSREMRJMI-OAHLLOKOSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at CXCR3 (unknown origin) in human T cells in venous blood assessed as receptor internalization incubated for 30 mins in presence of CXCL10 by flow cytometric analysis
Measurement: IC50 = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 563.53, ALogP 3.5, HBA 9, HBD 1, PSA 100.27, QED 0.44
Compound (SMILES): O=C(O)c1cccc2c1CN(C(=O)N1[C@@H]3CC[C@H]1C[C@@H](OCc1c(-c4ccccc4OC(F)(F)F)noc1C1CC1)C3)C2
InChIKey: VWGQVSALZWDTDF-AERCQKQUSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR in HEK293T cells by steady-glo luciferase assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 597.59, ALogP 6.46, HBA 6, HBD 1, PSA 105.34, QED 0.33
Compound (SMILES): N=C(N)c1ccc(Oc2cc(Oc3ccc(CN)cc3)cc(Oc3ccc(C(=N)N)cc3)c2)cc1
InChIKey: RXXCBUJREGMALF-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant hexahistidine tagged human MT-SP1 (596 to 855 residues) expressed in Escherichia coli BL21 gold (DE3) cells using Boc-Leu-Arg-Arg-AMC as substrate measured every 30 secs for 10 mins by fluorescence based assay
Measurement: Ki = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 467.53, ALogP 5.09, HBA 6, HBD 5, PSA 153.45, QED 0.17
Compound (SMILES): CNC(=S)NC(=N)NCCCCCCCCN1CCCCCCOc2ccccc2CNC(=N)NC1=O
InChIKey: OGDRSCXNYWZCPM-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of human AMCase using 4-methylumbelliferyl-beta-D-N,N',N''-triacetylchitotriose as substrate assessed as substrate hydrolysis by measuring inhibition constant preincubated with compound for 20 mins and measured immediately after substrate addition by fluorescence based assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 532.76, ALogP 3.63, HBA 5, HBD 7, PSA 137.39, QED 0.11
Compound (SMILES): O=C(O)CNC(=O)c1csc(S(=O)(=O)N2CCC(c3ccccc3)CC2)c1
InChIKey: CACSJCXWVHJXIE-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P45974
Assay: Binding affinity to biotinylated USP5 zinc finger ubiquitin binding domain (171 to 290 residues) (unknown origin) expressed in Escherichia coli by surface plasmon resonance assay
Measurement: Kd = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 408.5, ALogP 2.13, HBA 5, HBD 2, PSA 103.78, QED 0.76
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(c1ccccn1)C2
InChIKey: YKVAGVYBLBLALA-WJPUGNRLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with compounds for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method relative to control
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 350.42, ALogP 2.82, HBA 5, HBD 1, PSA 54.82, QED 0.84
Compound (SMILES): O=C(O)c1c(C2CC2)nc2ccc(Cl)cc2c1-c1ccccc1
InChIKey: OKOHKZNRTKWMBM-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of FABP4 (unknown origin)
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 323.78, ALogP 5.13, HBA 2, HBD 1, PSA 50.19, QED 0.73
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC1=O
InChIKey: UOKPQGASNBOXJY-XHBZVTFFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO-K1 cells incubated for 1 hr by 1450 microbeta scintillation counter analysis
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 975.21, ALogP -2.43, HBA 13, HBD 14, PSA 382.03, QED 0.02
Compound (SMILES): S=c1[nH]nc(-c2cccs2)n1CC1CCCCC1
InChIKey: IHZSMXNVIOYDGD-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase 2 (SINGLE PROTEIN), Mus musculus
UniProt: O70572
Assay: Inhibition of mouse nSMase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 279.43, ALogP 4.25, HBA 4, HBD 1, PSA 33.61, QED 0.85
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Br)c2c1C(=O)c1ccc(S(=O)(=O)[O-])cc1C2=O.[Na+].[Na+]
InChIKey: GEAQVLNJBPGBFN-UHFFFAOYSA-L
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Displacement of ssDNA with ATTGTCA (m6A) CAGCAGA-FAM from human FTO measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 462.26, ALogP 1.3, HBA 7, HBD 3, PSA 168.9, QED 0.38
Compound (SMILES): CC(C)(O)c1ccc(-c2cn3cccc3c(=O)[nH]2)cc1
InChIKey: WADUGMWGTNMWRD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 (unknown origin) using biotinylated NAD as substrate assessed as inhibition of autoPARsylation activity incubated for 1 hr by ELISA
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 268.32, ALogP 2.52, HBA 3, HBD 2, PSA 57.5, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)N[C@@H](Cc2ccc(C#N)cc2)C(=O)NCC2(c3ccc(O)cc3)CC2)cc1
InChIKey: IJWISWWNAZRDNL-VWLOTQADSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 transfected in HL-60 cells assessed as increase in intracellular calcium flux incubated for 30 mins by Fluo-4 AM dye based fluorometer analysis
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 484.56, ALogP 3.85, HBA 5, HBD 4, PSA 123.48, QED 0.37
Compound (SMILES): CC(C)CN(c1ccc(N(C)C)cc1)S(=O)(=O)c1ccc2c(c1)C(O)CC(C1CCOCC1)O2
InChIKey: JCOLWFNLBBEIIK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY from APC-labelled human RORgammat LBD incubated for 15 mins by by LANCE detection analysis
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 488.65, ALogP 4.22, HBA 6, HBD 1, PSA 79.31, QED 0.63
Compound (SMILES): CC(C)(C)c1cc(NC(=O)c2ccc(C(=O)N3CCCC3)cc2)n[nH]1
InChIKey: WYPUQCKVZOCBBU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: O00506
Assay: Inhibition of STK25 (unknown origin) by FRET assay
Measurement: IC50 = 5160 nM (pChEMBL 5.289999961853027)
Descriptors: MW 340.43, ALogP 3.2, HBA 3, HBD 2, PSA 78.09, QED 0.9
Compound (SMILES): COC1O[C@H](Cn2ccc(=O)n(C[C@H]3O[C@H](OC)[C@H](O)[C@@H](O)[C@@H]3O)c2=O)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: NHWYVEGZGDWAPK-WADMREBESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Binding affinity to electrical eel AChE assessed as inhibition constant incubated for 20 mins by absorbance based analysis
Measurement: Ki = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 464.42, ALogP -5.08, HBA 14, HBD 6, PSA 202.3, QED 0.23
Compound (SMILES): COc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3ccc(OC)c(OC)c3)C2)cc1
InChIKey: SMQIGMOBTCEUOO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1
Measurement: Ki = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 467.55, ALogP 3.72, HBA 7, HBD 1, PSA 103.45, QED 0.57