lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)/C=C/c1ccc(C2=C(c3ccc(O)cc3)CCOc3cc(F)ccc32)cc1
InChIKey: LLCHDQNYCPOPCK-NSCUHMNNSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein-labeled estradiol (fluoromone) from human recombinant full-length estrogen receptor alpha after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 400.45, ALogP 5.88, HBA 3, HBD 1, PSA 46.53, QED 0.56
Compound (SMILES): CC(C)Nc1ccc2cnn(-c3cncc(-c4ccc(C(=O)O)cc4Cl)n3)c2c1
InChIKey: TXXUEHVGHOFRGC-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant human full length N-terminal His6-tagged CK2alpha expressed in Sf21 insect cells using CK2tide as substrate treated for 20 mins measured after 90 mins in presence of MgCl2 by caliper mobility shift assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 407.86, ALogP 4.65, HBA 6, HBD 2, PSA 92.93, QED 0.5
Compound (SMILES): O=C(O)C[C@H](NC(=O)C1CCN(C(=O)c2cc3ccccc3s2)CC1)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: GLDZUTRBMYOCBE-KRWDZBQOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of Anti-Fas antibody-induced caspase-3 activity in human Jurkat E6-1 cells using Ac-DEVD-AMC substrate by fluorescence based assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 566.53, ALogP 3.92, HBA 6, HBD 2, PSA 113.01, QED 0.3
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)N1CCN(Cc2ccc(O)c3ncccc23)CC1
InChIKey: OIZUTEUBFNTEBE-BJMVGYQFSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-pretreated amyloid beta (1 to 42) (unknown origin) self-induced aggregation after 48 hrs by thioflavin T-based fluorometric assay
Measurement: IC50 = 11440 nM (pChEMBL 4.940000057220459)
Descriptors: MW 391.45, ALogP 3.44, HBA 4, HBD 1, PSA 56.67, QED 0.69
Compound (SMILES): CC(=O)c1ccc(-c2cc(-c3ccc([N+](=O)[O-])c4cccnc34)c(-c3ccc(C(C)=O)cc3)o2)cc1
InChIKey: NZIHOXOAJADEQF-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Uncompetitive inhibition of recombinant human cathepsin B endopeptidase activity assessed as inhibitory constant for enzyme-substrate-inhibitor complex using Z-Arg-Arg-AMC as substrate in presence of pH 6 phosphate buffer by fluorescence assay
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 476.49, ALogP 7.14, HBA 6, HBD 0, PSA 103.31, QED 0.15
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2CC2)C(C)(C)C)cc1
InChIKey: TXHVAXXHWXOMKR-RZUBCFFCSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Displacement of FAM-labeled HIF-1alpha peptide from VBC (unknown origin) by fluorescence polarization assay
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 498.65, ALogP 2.64, HBA 6, HBD 3, PSA 111.63, QED 0.54
Compound (SMILES): Cc1cccc(Cl)c1Nc1nc2cc(C(=O)Nc3ccc(C(F)(F)F)cn3)c3c(c2[nH]1)CC(C)(C)O3
InChIKey: CMVCWCYAFXJCSR-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES1 expressed in CHO cells assessed as reduction in PGE2 production using PGH2 as substrate incubated for 10 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 515.92, ALogP 6.65, HBA 5, HBD 3, PSA 91.93, QED 0.28
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCN(c2cccnc2)CC1
InChIKey: XKRSVEVWHGGAPK-QHCPKHFHSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of human TGase 2 using Z-Glu(HMC)-Gly-OH as substrate measured at 20 secs interval over 900 secs by fluorimetric assay
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 463.58, ALogP 1.93, HBA 5, HBD 2, PSA 94.64, QED 0.39
Compound (SMILES): CNC(=O)c1nnc([C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1-c1ccc(NC(=O)OC)cc1
InChIKey: MFXFBJASBLFNQW-JFKODZOBSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a using pyro-Glu-Pro-Arg-pNA as substrate measured after 10 to 120 mins by spectrophotometric method
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 638.09, ALogP 4.42, HBA 10, HBD 3, PSA 165.91, QED 0.19
Compound (SMILES): COc1c(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)cc2oc3cccc(OC)c3c(=O)c2c1O
InChIKey: NCZKUFHPBVAZKD-UHFFFAOYSA-N
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18669
Assay: Inhibition of recombinant PGAM1 (unknown origin) using 3-PG as substrate preincubated for 2 mins followed by substrate addition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 509.58, ALogP 5.52, HBA 7, HBD 2, PSA 115.07, QED 0.33
Compound (SMILES): Cn1cc(-c2ccc3c(=O)n(C)cc(-c4cccc(NS(C)(=O)=O)c4)c3c2)cn1
InChIKey: XUAJCFLNMSRSIO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged human BRD4-BD1 using H4K5acK8acK12acK16ac as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 408.48, ALogP 2.98, HBA 6, HBD 1, PSA 85.99, QED 0.56
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N[C@H](C)c3ccc(C(F)(F)F)[n+]([O-])c3)cc(C(C)(C)O)c2)nc1
InChIKey: XBQTWEJXJOAIDU-OAHLLOKOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 459.47, ALogP 4.43, HBA 4, HBD 2, PSA 89.16, QED 0.44
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)OC(=O)CCCCCNC(=O)CCCCCCCC
InChIKey: FKFBRRSGUJBKLG-WVIMUZHZSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Inhibition of biotin labelled Pam2CSK4 binding to His tagged human TLR2 after 45 mins by AlphaScreen assay
Measurement: IC50 = 4755 nM (pChEMBL 5.320000171661377)
Descriptors: MW 1286.82
Compound (SMILES): Cc1c(-c2cc(Cl)cc(Cl)c2)nn(C(C)c2ccc(C(=O)NCCC(=O)O)cc2)c1-c1cccs1
InChIKey: FRVOREAUCPBGKJ-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor expressed in HEK293T cells assessed as inhibition of glucagon-induced cAMP accumulation after 30 mins by HTRF assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 528.46, ALogP 6.71, HBA 5, HBD 2, PSA 84.22, QED 0.27
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCOCCCCOCCCOc2ccc(Nc3ncc(Br)c(NCCCN(C)C(=O)C4CCC4)n3)cc2)C(C)(C)C)cc1
InChIKey: QMGHHBHPDDAGGO-IIWOMYBWSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Binding affinity to human full length wild-type TBK1 expressed in mammalian expression system
Measurement: Kd = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 1093.2
Compound (SMILES): CC(=O)Nc1ccccc1-c1cccc2c3c([nH]c12)CCNC3
InChIKey: DQNGAUOXZLZAIC-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Displacement of ARTK(Bio)QTARK(Aoa-RADP)S from His6-tagged PARP14 MD2 (A994 to N1191 residues) (unknown origin) expressed in bacterial expression system after 30 mins by AlphaScreen assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 305.38, ALogP 3.44, HBA 2, HBD 3, PSA 56.92, QED 0.68
Compound (SMILES): CCc1ccc(C(=O)N2CCN(C(=O)CNC(=O)c3cc(OC)c4ccccc4n3)CC2)cc1
InChIKey: VKVHTHUODNMEAT-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]2MeSADP from P2Y12 receptor in human platelets after 60 mins by TopCount scintillation counting method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 460.53, ALogP 2.52, HBA 5, HBD 1, PSA 91.84, QED 0.61
Compound (SMILES): CC(C)OC(=O)[C@H](Cn1ccnc1)NC(=O)c1noc2c1ccc1ccccc12
InChIKey: RURJTHFCGUHOQW-KRWDZBQOSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 10 mins followed by NADPH addition measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 392.42, ALogP 2.93, HBA 7, HBD 1, PSA 99.25, QED 0.51
Compound (SMILES): COc1c(OCCOCCOCCOCCOCCOc2cccc(C(=O)C3CCN(CCc4ccc(F)cc4)CC3)c2OC)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: VDMIVNZVNBKJOW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human recombinant 5-HT2A receptor expressed in CHOK1 cells assessed as inhibition of serotonin-induced calcium release preincubated for 15 mins followed by 5-HT addition measured every 1.7 secs for 60 secs by calcium 4 dye-based FLIPR assay
Measurement: IC50 = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 917.1, ALogP 7.78, HBA 12, HBD 0, PSA 114.46, QED 0.04
Compound (SMILES): [2H]C([2H])(Cc1ccc(OCc2cccc(-c3c(C)noc3C)c2)cc1F)C(=O)O
InChIKey: YZMQISQFDHASPC-KNXIQCGSSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells assessed as increase in intracellular calcium levels measured for 1 hr by Fluo 4-AM dye based FLIPR assay
Measurement: EC50 = 37.4 nM (pChEMBL 7.429999828338623)
Descriptors: MW 369.39, ALogP 4.69, HBA 4, HBD 1, PSA 72.56, QED 0.65
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@@H]1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C1
InChIKey: CRZWLTAFOHSGHA-CYBMUJFWSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (866-end residues) in presence of ATP
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 425.44, ALogP 2.88, HBA 5, HBD 1, PSA 82.19, QED 0.7
Compound (SMILES): CCCOc1ccc(S(=O)(=O)CC)cc1-c1cn(C)c(=O)c2ccc(-c3cnn(C)c3)cc12
InChIKey: HDWGIPXSZDCGAG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: In Vitro Enzyme Inhibition Assay: Determination of the IC50 for the heterocyclic derivative BRD4 inhibitors disclosed herein was performed as follows. His-tagged BRD4 was cloned, expressed and purified to homogeneity. Filipakopoulos et al., Nature 468:1067 (2010). BRD4 binding and inhibition was assessed by monitoring the interaction of biotinylated H4-tetraacetyl peptide (AnaSpec, H4K5/8/12/16(Ac), biotin-labeled) with the target using the AlphaScreen technology (Life Technologies). In a 384-well ProxiPlate BRD4(BD1) (2 nM final) was combined with peptide (15 nM final) in 50 mM HEPES (pH 7.3), 10 mM NaCl, 0.25 mM TCEP, 0.1% (w/v) BSA, and 0.005% (w/v) Brij-35 either in the presence of DMSO (final 0.4% DMSO) or compound dilution series in DMSO. After 20 min incubation at room temp, Alpha streptavidin donor beads and Nickel Chelate acceptor beads were added to a final concentration of 5 μg/mL. After 2 hr of equilibration, plates were read on an Envision instrument and the IC50 was calculated using a four parameter non-linear curve fit. Chemistry Example 1 (2-methyl-4-phenylisoquinolin-1-one) had an IC50 of 2.782 μM in this assay format.
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 465.58, ALogP 4.19, HBA 7, HBD 0, PSA 83.19, QED 0.41
Compound (SMILES): Nc1nc2cc(-c3ccccc3)cc(-c3cccnc3)c2c(=O)n1CC1CCCO1
InChIKey: MNHMGDDCCBUFLC-UHFFFAOYSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of Plasmodium falciparum plasmepsin-1 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition measured every 1 min within 8 to 15 mins by FRET assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 398.47, ALogP 3.89, HBA 6, HBD 1, PSA 83.03, QED 0.56
Compound (SMILES): CCCCCCCCCCCC(=O)OCC(=O)NCc1cc(OC)c(O)cc1I
InChIKey: KCAQTHNVCSZPOD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in human SH-SY5Y cells assessed as reduction in capsaicin-induced intracellular calcium accumulation preincubated with cells followed by capsaicin addition by Fluo-4 NW dye based fluorescence assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 519.42, ALogP 5.09, HBA 5, HBD 2, PSA 84.86, QED 0.19
Compound (SMILES): Nc1nc(-c2cc(Cl)cc(C(F)(F)F)c2)c(C(=O)c2ccccc2Cl)s1
InChIKey: BOJZCNQZANLPHS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Displacement of [3H]-T0901317 from recombinant human His-SUMO-tagged RORbeta LBD (71 to 459 residues) expressed in Escherichia coli BL21(DE3) at after 1 hr by scintillation proximity assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 417.24, ALogP 5.95, HBA 4, HBD 1, PSA 55.98, QED 0.54
Compound (SMILES): O=C(Nc1cccc(-c2ccc(C(F)(F)F)cc2)c1)OCc1ccccc1
InChIKey: KKRORGANRGGJDK-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human MAGL using 7-HRA as substrate preincubated for 60 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 371.36, ALogP 6.12, HBA 2, HBD 1, PSA 38.33, QED 0.6
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](Cc1ccccc1)C(=O)O
InChIKey: UWKNPULCJWBBDD-HAAQQRBASA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1b expressed in Xenopus laevis oocytes assessed as reduction in channel current by two-electrode voltage clamp electrophysiology
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.65, ALogP 6.84, HBA 2, HBD 2, PSA 66.4, QED 0.19
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(C#CCOc3cccc(OC)c3)c3c(N)ncnc32)C1
InChIKey: RJWVOEWPMKLYAP-MRXNPFEDSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length human N-terminal GST-tagged BTK (2 to 659 residues) expressed in baculovirus expression system using biotinylated substrate after 50 mins by HTRF assay
Measurement: IC50 = 9.84 nM (pChEMBL 8.010000228881836)
Descriptors: MW 432.48, ALogP 2.2, HBA 8, HBD 1, PSA 108.39, QED 0.49
Compound (SMILES): O=C(O)C[C@H](NC(=O)C1CCN(C(=O)C(=O)Nc2ccccc2Cl)CC1)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: WHSBYNDIABSKPL-KRWDZBQOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of Anti-Fas antibody-induced caspase-3 activity in human Jurkat E6-1 cells using Ac-DEVD-AMC substrate by fluorescence based assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 587.91, ALogP 2.68, HBA 6, HBD 3, PSA 142.11, QED 0.23
Compound (SMILES): O=[N+]([O-])c1cnc(-c2ccc3ccccc3c2)nc1Oc1cccc2ocnc12
InChIKey: IOKWMJDJZOATIS-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human N-terminal His6-tagged Pin1 PPIase activity expressed in Escherichia coli BL21 using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide as substrate preincubated for 10 mins followed by substrate addition monitored for 90 secs by protease enzyme coupled based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.35, ALogP 5.14, HBA 7, HBD 0, PSA 104.18, QED 0.31
Compound (SMILES): CCC(C)(C)c1ccc(OCCCCCCCN2CCCCC2)cc1.O=C(O)C(=O)O
InChIKey: WYUJUOXJYJTCMI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from recombinant human histamine H3 receptor expressed in CHOK1 cell membranes after 90 mins
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 345.57, ALogP 6.19, HBA 2, HBD 0, PSA 12.47, QED 0.44
Compound (SMILES): Brc1ccc(-c2c[nH]cn2)cc1
InChIKey: YLIOAWKNPLJMID-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNX1
Assay: Inhibition of Mycobacterium tuberculosis DHFR
Measurement: IC50 = 674000 nM (pChEMBL 3.1700000762939453)
Descriptors: MW 223.07, ALogP 2.84, HBA 1, HBD 1, PSA 28.68, QED 0.79
Compound (SMILES): CN(c1cccc(-c2cn(C)c(=O)c3ccccc23)c1)S(C)(=O)=O
InChIKey: DZHSWGPRDXQLDH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged human BRD4-BD1 using H4K5acK8acK12acK16ac as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 342.42, ALogP 2.6, HBA 4, HBD 0, PSA 59.38, QED 0.74
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](COCC(=O)O)NC(=O)c2cc(OC)c3ccccc3n2)CC1
InChIKey: QHRLULKDWCLBAC-SFHVURJKSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]2MeSADP from P2Y12 receptor in human platelets after 60 mins by TopCount scintillation counting method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 488.5, ALogP 0.74, HBA 8, HBD 2, PSA 147.6, QED 0.52
Compound (SMILES): O=C(O)c1cc(-c2ccc(Br)cc2)cc(-c2ccccc2)n1
InChIKey: SKVJSHOZHGDDLF-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of TAMRA-Bak peptide from His6-MBP-tagged recombinant human MCl-1 (172 to 327 residues) expressed in HMS174 (DE3) cells by fluorescence polarization assay
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 354.2, ALogP 4.88, HBA 2, HBD 1, PSA 50.19, QED 0.73
Compound (SMILES): C#CCCCC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CCCCNC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCO)NC(=O)[C@H](CCCC)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)COc1ccc(F)c(Cl)c1)C(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCO)NC(=O)[C@H](CCCC)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)COc1ccc(F)c(Cl)c1)C(C)C)C(=O)NCC(N)=O
InChIKey: GORMTZMWODPVQQ-HQJALMKVSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Displacement of biotin-labeled 123B9 from EphA2-LBD (unknown origin) after 15 mins by DELFIA
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 3205.26
Compound (SMILES): Clc1ccc([C@@H]2CCNC[C@@]23CCOC3)cc1Cl
InChIKey: NKISVDGOWHPQEI-SMDDNHRTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity to human DAT
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 286.2, ALogP 3.48, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): COc1ncc(-c2cc(N(C)[C@@H]3CCN(C(=O)C4CCOCC4)C3)c3cnn(C)c3n2)cc1NS(C)(=O)=O
InChIKey: NQTUWTOWFWEULQ-GOSISDBHSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal His6-tagged PI3K p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate after 35 to 40 mins by HTRF assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 543.65, ALogP 1.87, HBA 10, HBD 1, PSA 131.78, QED 0.47
Compound (SMILES): COc1c(NS(=O)(=O)c2cc(C(F)(F)F)ccc2C(F)(F)F)cc2oc3cccc(OC)c3c(=O)c2c1O
InChIKey: JXPBZANYEOKVHJ-UHFFFAOYSA-N
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18669
Assay: Inhibition of recombinant PGAM1 (unknown origin) using 3-PG as substrate preincubated for 2 mins followed by substrate addition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 563.43, ALogP 5.51, HBA 7, HBD 2, PSA 115.07, QED 0.24
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)C(F)(F)F)C(=O)N1CCN(c2cccc(-c3ccccc3)n2)CC1
InChIKey: DARRQZOWWFKCNE-NRFANRHFSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of human TGase 2 using Z-Glu(HMC)-Gly-OH as substrate measured at 20 secs interval over 900 secs by fluorimetric assay
Measurement: Ki = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 517.55, ALogP 2.92, HBA 5, HBD 2, PSA 94.64, QED 0.37
Compound (SMILES): CCCN1CCC(N(CCC)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIKey: SPQBEWRIVKFIRA-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity biotinylated human GST-tagged DCN1 assessed as inhibition of protein interaction with AlexaFluor 488-tagged and N-terminally acetylated human UBE2M (1 to 12 residues) after 1 hr by TR-FRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 371.45, ALogP 4.82, HBA 2, HBD 1, PSA 35.58, QED 0.78
Compound (SMILES): CN(C)Cc1ccccc1-c1cc(CNCCN2CCCCC2)cc(CNCCN2CCCCC2)c1
InChIKey: QIQNUWIRXSVVFJ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Modulation of human wild-type APP695 expressed in SH-SY5Y cells assessed as inhibition of amyloid beta (1 to 40 residues) production measured after 24 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.77, ALogP 4.57, HBA 5, HBD 2, PSA 33.78, QED 0.4
Compound (SMILES): COc1ccc2cc(-c3c(C)c(-c4ccc(Cl)c(Cl)c4)nn3C(C)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1
InChIKey: FVGBUIADANLOHZ-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor expressed in HEK293T cells assessed as inhibition of glucagon-induced cAMP accumulation after 30 mins by HTRF assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 602.52, ALogP 7.81, HBA 5, HBD 2, PSA 93.45, QED 0.18
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2c[nH]c3ccc(O)cc23)NC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: PMKTXPUXWGYQPX-VWLOTQADSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 464.53, ALogP 4.05, HBA 4, HBD 4, PSA 118.01, QED 0.33
Compound (SMILES): Cc1c(-c2cc(Cl)cc(Cl)c2)nn(Cc2ccc(C(=O)NCCC(=O)O)cc2)c1-c1cccc2ccccc12
InChIKey: JKZCNWPHJWAAHJ-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor expressed in HEK293T cells assessed as inhibition of glucagon-induced cAMP accumulation after 30 mins by HTRF assay
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 558.47, ALogP 7.24, HBA 4, HBD 2, PSA 84.22, QED 0.21
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CNC(=O)c2cc(OC)c3ccccc3n2)[C@@H](C)C1
InChIKey: VKUNSBGDLYJYJV-AWEZNQCLSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]2MeSADP from P2Y12 receptor in human platelets after 60 mins by TopCount scintillation counting method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 414.46, ALogP 1.66, HBA 6, HBD 1, PSA 101.07, QED 0.8
Compound (SMILES): C[C@@H](c1ccc(Cl)cc1)n1c2c(c3cc(F)cc(S(C)(=O)=O)c31)CCC[C@H]2CC(=O)O
InChIKey: SSLHBZFYMFYOLS-ZFWWWQNUSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at DP1 receptor (unknown origin)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 463.96, ALogP 5.34, HBA 4, HBD 1, PSA 76.37, QED 0.55
Compound (SMILES): C#CCOc1cccc(Cc2cnc(NC(=O)CSc3nc(C)cc(C)n3)s2)c1
InChIKey: ISDMLEKZQIHDDE-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human GST-tagged Sirt1 (133 to 747 residues) using Z-(Ac)Lys-AMC as substrate measured after 4 hrs by high-throughput fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.55, ALogP 3.88, HBA 7, HBD 1, PSA 77, QED 0.34
Compound (SMILES): COc1cccc(Sc2c(C)c3c(N)nc(N)nc3n2C)c1
InChIKey: MYBSYTVJQVSHCK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis jirovecii
UniProt: Q9UUP5
Assay: Inhibition of Pneumocystis jirovecii recombinant DHFR expressed in Escherichia coli Rosetta Gami B (DE3) competent cells using DHFA as substrate and NADPH
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 315.4, ALogP 2.6, HBA 7, HBD 2, PSA 91.98, QED 0.77
Compound (SMILES): Oc1cccc(-c2csc(-c3ncccn3)n2)c1
InChIKey: HYPMITHXOFGAQH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in supersomes (unknown origin) using 7-methoxy-4-trifloromethyl coumarone as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 3045.68 nM (pChEMBL 5.519999980926514)
Descriptors: MW 255.3, ALogP 2.97, HBA 5, HBD 1, PSA 58.9, QED 0.76
Compound (SMILES): N[C@H]1CC[C@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: SRPXSILJHWNFMK-BZNIZROVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to SERT (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 292.21, ALogP 4.92, HBA 1, HBD 1, PSA 26.02, QED 0.79
Compound (SMILES): O=C(O)C[C@H](NC(=O)C1CCN(C(=O)C2CCC(F)(F)CC2)CC1)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: LXFCJFQAZSYUEW-INIZCTEOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of Anti-Fas antibody-induced caspase-3 activity in human Jurkat E6-1 cells using Ac-DEVD-AMC substrate by fluorescence based assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 552.47, ALogP 3.21, HBA 5, HBD 2, PSA 113.01, QED 0.36
Compound (SMILES): CCC(C)(C)c1ccc(OCCCCCN2CCCCC2)cc1.O=C(O)C(=O)O
InChIKey: DYQKZZWMARYVQW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at recombinant human histamine H3 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated intracellular cAMP accumulation after 30 mins by TR-FRET TR-FRET assay
Measurement: EC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 317.52, ALogP 5.41, HBA 2, HBD 0, PSA 12.47, QED 0.56
Compound (SMILES): COc1cc([C@H](c2cc3cc(C#N)ccc3cc2OC)[C@@](O)(CCN(C)C)c2cccc3ccoc23)cc(OC(C)C)n1
InChIKey: CGRCNJPUIPILGO-VLZNPVHKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 579.7, ALogP 6.63, HBA 8, HBD 1, PSA 100.98, QED 0.19
Compound (SMILES): COC(=O)Nc1ccc(-c2cnnc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)c2)cc1
InChIKey: VQGKRPKUGUYGOV-BULTVDLSSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a using pyro-Glu-Pro-Arg-pNA as substrate measured after 10 to 120 mins by spectrophotometric method
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 581.04, ALogP 5.06, HBA 9, HBD 2, PSA 136.81, QED 0.23
Compound (SMILES): Nc1nc(N)c2nc(/C=C/C=C/c3ccccc3)ccc2n1
InChIKey: QAMPUIOBFQVSHY-KBXRYBNXSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR using dihydrofolate as substrate after 15 mins in presence of NADPH
Measurement: IC50 = 12290 nM (pChEMBL 4.909999847412109)
Descriptors: MW 289.34, ALogP 2.92, HBA 5, HBD 2, PSA 90.71, QED 0.72
Compound (SMILES): O=c1c(-c2cc[nH]n2)n[nH]c2c(-c3cccs3)cnn12
InChIKey: AAWJAXKPWAVKJQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Displacement of [3H]Ro15-1788 from recombinant rat GABAAalpha1/beta2/gamma2 receptor after 90 mins by liquid scintillation counting method
Measurement: Ki = 284.8 nM (pChEMBL 6.539999961853027)
Descriptors: MW 284.3, ALogP 1.54, HBA 6, HBD 2, PSA 91.73, QED 0.58
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)O[C@@H](CF)[C@@H]1F
InChIKey: WGFFOASKSASUPL-TXPKVOOTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 (43 to 454 residues) expressed in Escherichia coli BL21(DE3) using Biotin-epsilon-amino-n-capronic acid-SEVNLDAEFRHDSGC-Eu after 3 hrs by HTRF assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 403.36, ALogP 2.58, HBA 6, HBD 2, PSA 113.39, QED 0.81
Compound (SMILES): COc1cc2ccc(Br)cc2cc1[C@@H](c1cccc(OC)c1F)[C@@](O)(CCN(C)C)c1cccc2c1CCC2
InChIKey: VJOPGSZOIVETBK-ZQWAWDFXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 592.55, ALogP 7.22, HBA 4, HBD 1, PSA 41.93, QED 0.22
Compound (SMILES): CCCN1CCC(N(CCC(C)C)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIKey: FFAOFZKIYNSKDR-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity biotinylated human GST-tagged DCN1 assessed as inhibition of protein interaction with AlexaFluor 488-tagged and N-terminally acetylated human UBE2M (1 to 12 residues) after 1 hr by TR-FRET assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 399.5, ALogP 5.46, HBA 2, HBD 1, PSA 35.58, QED 0.66
Compound (SMILES): CCC(=O)[C@H](C[C@H](C)C(Cl)(Cl)Cl)NC(=O)/C=C/[C@H](C)C(Cl)(Cl)Cl
InChIKey: ZQVVKTNITFQVMX-JKNZDJNPSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Chlorocebus aethiops
UniProt: O77760
Assay: Inhibition of African green monkey SOAT1 expressed in CHO cells assessed as decrease in [14C]CE synthesis from [14C]oleic acid after 6 hrs
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 446.03, ALogP 5.41, HBA 2, HBD 1, PSA 46.17, QED 0.42
Compound (SMILES): C=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(OCCOC)cc3)n2)c1
InChIKey: MWFCGJFLMGDPCI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged wild-type EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using tyrosine04 peptide as substrate after 60 mins in presence of ATP by Z-LYTE assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 448.48, ALogP 4.01, HBA 7, HBD 4, PSA 126.5, QED 0.27
Compound (SMILES): Cc1noc(C)c1-c1ccc(-c2nc(O)c(O)c(C(=O)O)n2)cc1
InChIKey: WHYMJPGHRGTZBV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 polymerase using PPT57 DNA/Cy5-labeled PPT24 as template/primer preincubated for 10 mins followed by dNTP addition measured after 5 mins by bromophenol blue staining based phosphor imaging analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.3, ALogP 2.52, HBA 7, HBD 3, PSA 129.57, QED 0.67
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2cc(OC)c3ccccc3n2)CC1
InChIKey: WIQBRMWASMRJQN-VWLOTQADSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]2MeSADP from P2Y12 receptor in human platelets after 60 mins by TopCount scintillation counting method
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 529.6, ALogP 3.37, HBA 6, HBD 2, PSA 116.86, QED 0.38
Compound (SMILES): CCCCC(NC(=O)c1cccc(C(F)(F)F)c1Cl)C12CCC(CC1)CN2C
InChIKey: BKHAUGNLWSVPGW-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1 expressed in CHO cells assessed as reduction in [3H]glycine uptake pretreated for 15 mins followed by [3H]glycine addition measured after 2 hrs by Topcount method
Measurement: IC50 = 3362 nM (pChEMBL 5.46999979019165)
Descriptors: MW 416.92, ALogP 5.52, HBA 2, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): O=S(=O)(NCCOc1cccc2cccnc12)c1ccccc1
InChIKey: CBGPSOSYNMIMCB-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in CHO cells assessed as potentiation of EC20 glycine-induced ion flux by HT assay
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 328.39, ALogP 2.59, HBA 4, HBD 1, PSA 68.29, QED 0.71
Compound (SMILES): Cc1ccccc1/C=C/C(=O)N1CCN(Cc2ccc(O)c3ncccc23)CC1
InChIKey: CEZRDTRCGLOEPA-PKNBQFBNSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-pretreated amyloid beta (1 to 42) (unknown origin) self-induced aggregation after 48 hrs by thioflavin T-based fluorometric assay
Measurement: IC50 = 17330 nM (pChEMBL 4.760000228881836)
Descriptors: MW 387.48, ALogP 3.61, HBA 4, HBD 1, PSA 56.67, QED 0.7
Compound (SMILES): Cn1c(-c2csc(-c3ncccn3)n2)nc2ccccc21
InChIKey: IUHPQSXQKCBILN-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in supersomes (unknown origin) using 7-methoxy-4-trifloromethyl coumarone as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 1984.4 nM (pChEMBL 5.699999809265137)
Descriptors: MW 293.36, ALogP 3.15, HBA 6, HBD 0, PSA 56.49, QED 0.57
Compound (SMILES): O=c1c2c(O)cccc2oc2cc(NS(=O)(=O)c3ccccc3)c(O)c(O)c12
InChIKey: QLUWUGJCXWQBTF-UHFFFAOYSA-N
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18669
Assay: Inhibition of recombinant PGAM1 (unknown origin) using 3-PG as substrate preincubated for 2 mins followed by substrate addition
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 399.38, ALogP 2.86, HBA 7, HBD 4, PSA 137.07, QED 0.31
Compound (SMILES): COCCOc1cc(CC2CCN(CCc3cc4c(cc3Cl)OCCO4)CC2)ccc1Br
InChIKey: FOAWWSGTLRFGBY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-citalopram from human SERT expressed in HEK293 cell membranes after 60 mins by liquid scintillation counting
Measurement: Ki = 5.47 nM (pChEMBL 8.260000228881836)
Descriptors: MW 524.88, ALogP 5.4, HBA 5, HBD 0, PSA 40.16, QED 0.41
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(CNCCCN(C)C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: VFVHFJQRBLCELT-GXYXSIBPSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Binding affinity to CA-SP1 P373S mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring virus yields after 4 to 5 days in presence of 10% FBS/15 mg/ml HSA by luciferase reporter gene assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 628.99, ALogP 9.58, HBA 3, HBD 2, PSA 52.57, QED 0.21
Compound (SMILES): CS(=O)(=O)Nc1ccccc1-c1cccc2c1[nH]c1ccccc12
InChIKey: FKXDARRJLQDNOV-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Displacement of ARTK(Bio)QTARK(Aoa-RADP)S from His6-tagged PARP14 MD2 (A994 to N1191 residues) (unknown origin) expressed in bacterial expression system after 30 mins by AlphaScreen assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 336.42, ALogP 4.36, HBA 2, HBD 2, PSA 61.96, QED 0.58
Compound (SMILES): NC(=O)c1cccc2c(NCc3c(F)cccc3C(F)(F)F)nc(NCc3nc[nH]n3)nc12
InChIKey: QNAFVOSRICNFLY-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of recombinant human CD38 extracellular domain expressed in Pichia pastoris using NAD as substrate pretreated for 30 mins followed by substrate addition measured after 15 to 45 mins
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 460.4, ALogP 3.23, HBA 7, HBD 4, PSA 134.5, QED 0.31
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OC3CCOCC3)c(S(C)(=N)=O)c2)cc1
InChIKey: YOGVHVYCSSTWGE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgamma (unknown origin) expressed in human HeLa-derived HG5LN cells transfected with the GAL4 DNA-binding domain fused to the ROR gamma ligand-binding domain assessed as inhibition of transcriptional activity after 18 hrs by luminescence-based luciferase reporter gene assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 494.68, ALogP 4.69, HBA 6, HBD 1, PSA 96.76, QED 0.55
Compound (SMILES): Cc1ccc(NC(=O)NC2CCN(Cc3ccccc3)CC2)cc1Cl
InChIKey: FTUADTJDRPPKHO-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity biotinylated human GST-tagged DCN1 assessed as inhibition of protein interaction with AlexaFluor 488-tagged and N-terminally acetylated human UBE2M (1 to 12 residues) after 1 hr by TR-FRET assay
Measurement: IC50 > 67000 nM (pChEMBL 4.173999786376953)
Descriptors: MW 357.88, ALogP 4.43, HBA 2, HBD 2, PSA 44.37, QED 0.85
Compound (SMILES): CC(=S)Nc1ccccc1-c1cccc2c1[nH]c1ccccc12
InChIKey: XFXOTIQEWKCISK-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Displacement of ARTK(Bio)QTARK(Aoa-RADP)S from His6-tagged PARP14 MD2 (A994 to N1191 residues) (unknown origin) expressed in bacterial expression system after 30 mins by AlphaScreen assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 316.43, ALogP 5.75, HBA 1, HBD 2, PSA 27.82, QED 0.46
Compound (SMILES): Cn1cc(-c2ccccn2)c2ccccc2c1=O
InChIKey: CLQIKKRANXIIBU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: In Vitro Enzyme Inhibition Assay: Determination of the IC50 for the heterocyclic derivative BRD4 inhibitors disclosed herein was performed as follows. His-tagged BRD4 was cloned, expressed and purified to homogeneity. Filipakopoulos et al., Nature 468:1067 (2010). BRD4 binding and inhibition was assessed by monitoring the interaction of biotinylated H4-tetraacetyl peptide (AnaSpec, H4K5/8/12/16(Ac), biotin-labeled) with the target using the AlphaScreen technology (Life Technologies). In a 384-well ProxiPlate BRD4(BD1) (2 nM final) was combined with peptide (15 nM final) in 50 mM HEPES (pH 7.3), 10 mM NaCl, 0.25 mM TCEP, 0.1% (w/v) BSA, and 0.005% (w/v) Brij-35 either in the presence of DMSO (final 0.4% DMSO) or compound dilution series in DMSO. After 20 min incubation at room temp, Alpha streptavidin donor beads and Nickel Chelate acceptor beads were added to a final concentration of 5 μg/mL. After 2 hr of equilibration, plates were read on an Envision instrument and the IC50 was calculated using a four parameter non-linear curve fit. Chemistry Example 1 (2-methyl-4-phenylisoquinolin-1-one) had an IC50 of 2.782 μM in this assay format.
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 236.27, ALogP 2.6, HBA 3, HBD 0, PSA 34.89, QED 0.65
Compound (SMILES): CCCCCN1CCC(c2cccc(O)c2)C1
InChIKey: UXQSBUSPGKCLJW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293T cell membranes by radioligand binding assay
Measurement: Ki = 542 nM (pChEMBL 6.269999980926514)
Descriptors: MW 233.35, ALogP 3.37, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CCC(C)CN(CCO)C(=O)Cc1cc(C2NC(=O)NC(C)=C2C(=O)Nc2ccc3[nH]ncc3c2)ccc1F
InChIKey: BTWGETGNRRHGOX-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK2 (unknown origin) preincubated for 10 mins followed by peptide substrate and ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 536.61, ALogP 3.38, HBA 5, HBD 5, PSA 139.45, QED 0.27
Compound (SMILES): COc1ccccc1C(=O)c1sc(N)nc1-c1cccc(C(F)(F)F)c1
InChIKey: OQMPDUPUJUKYIV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Displacement of [3H]-T0901317 from recombinant human His-SUMO-tagged RORbeta LBD (71 to 459 residues) expressed in Escherichia coli BL21(DE3) at after 1 hr by scintillation proximity assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 378.38, ALogP 4.65, HBA 5, HBD 1, PSA 65.21, QED 0.67
Compound (SMILES): COc1c(NS(=O)(=O)c2ccc(N3CCCC3)cc2)cc2oc3cccc(OC)c3c(=O)c2c1O
InChIKey: JXMNKKOCQUPCFK-UHFFFAOYSA-N
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18669
Assay: Inhibition of recombinant PGAM1 (unknown origin) using 3-PG as substrate preincubated for 2 mins followed by substrate addition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 496.54, ALogP 4.07, HBA 8, HBD 2, PSA 118.31, QED 0.38
Compound (SMILES): Cc1c(-c2ccc(-c3ccccc3)cc2)nc2ccncc2c1C(=O)O
InChIKey: XPNRGBNQAAFVSX-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of DHODH (unknown origin) expressed in Escherichia coli Rosetta2(DE3) assessed as reduction of DCIP using dihydroorotate as substrate preincubated for 30 mins followed by substrate addition in presence of CoQ10 measured after 1 hr
Measurement: IC50 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 340.38, ALogP 4.97, HBA 3, HBD 1, PSA 63.08, QED 0.57
Compound (SMILES): Cn1cc(Nc2nn(Cc3ccc(C(=O)NC4CCCCC4)cc3)c(=O)c3ccccc23)cn1
InChIKey: XCNVQVQBCBXNAC-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using kemptide as substrate after 30 mins by kinase-Glo luminescence method
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 456.55, ALogP 3.98, HBA 7, HBD 2, PSA 93.84, QED 0.46
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)c(S(C)(=O)=O)c2)cc1
InChIKey: IBFNPFORZWNELM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgamma (unknown origin) expressed in human HeLa-derived HG5LN cells transfected with the GAL4 DNA-binding domain fused to the ROR gamma ligand-binding domain assessed as inhibition of transcriptional activity after 18 hrs by luminescence-based luciferase reporter gene assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 509.69, ALogP 4.31, HBA 6, HBD 0, PSA 89.98, QED 0.47
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)cc1Br)C2
InChIKey: AWUOGLVMPTYENN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Partial agonist activity at human EP4 receptor expressed in HEK293-AEQ17 cells assessed as cAMP accumulation by aequorin luminescence assay
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 484.35, ALogP 5.19, HBA 4, HBD 1, PSA 76.07, QED 0.5
Compound (SMILES): Nc1nc2cc(-c3ccc(CCCc4ccccc4)cc3)cc(CCC(=O)O)c2c(=O)n1CC1CCCO1
InChIKey: MYJBZTCPVQPNGD-UHFFFAOYSA-N
Target: Plasmepsin 4 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q17SB2
Assay: Inhibition of Plasmodium falciparum plasmepsin 4 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition measured every 1 min within 8 to 15 mins by FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 511.62, ALogP 5.02, HBA 6, HBD 2, PSA 107.44, QED 0.31
Compound (SMILES): COc1nc(Nc2ccc(C(=O)N(C)C)cc2)ncc1-c1ccc(C(N)=O)s1
InChIKey: LAQMJKRDLPRILL-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant human full length N-terminal His6-tagged CK2alpha expressed in Sf21 insect cells using CK2tide as substrate treated for 20 mins measured after 90 mins in presence of MgCl2 by caliper mobility shift assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 397.46, ALogP 2.76, HBA 7, HBD 2, PSA 110.44, QED 0.66
Compound (SMILES): O=c1c(-c2cc[nH]n2)n[nH]c2c(-c3cccc(Cl)c3)cnn12
InChIKey: SHLOJIAVGWLXBH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Displacement of [3H]Ro15-1788 from recombinant rat GABAAalpha1/beta2/gamma2 receptor after 90 mins by liquid scintillation counting method
Measurement: Ki = 65.6 nM (pChEMBL 7.179999828338623)
Descriptors: MW 312.72, ALogP 2.13, HBA 5, HBD 2, PSA 91.73, QED 0.59
Compound (SMILES): Nc1ncnc2c1ncn2CCc1nc(O)c(O)c(C(=O)O)n1
InChIKey: GURRLPOCHORVBC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 polymerase using PPT57 DNA/Cy5-labeled PPT24 as template/primer preincubated for 10 mins followed by dNTP addition measured after 5 mins by bromophenol blue staining based phosphor imaging analysis
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 317.27, ALogP -0.45, HBA 10, HBD 4, PSA 173.16, QED 0.49
Compound (SMILES): N#CC1(NC(=O)[C@@H](Cc2cccnc2)NC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: KGWCBORIZBPTEG-JOCHJYFZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 410.48, ALogP 3.26, HBA 4, HBD 2, PSA 94.88, QED 0.63
Compound (SMILES): O=C(NCC1CCN(c2nc3ccccc3s2)CC1)c1cc([N+](=O)[O-])c2cccnc2c1O
InChIKey: PNZKTYYVJALYCN-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Uncompetitive inhibition of recombinant human cathepsin B endopeptidase activity assessed as inhibitory constant for enzyme-substrate-inhibitor complex using Z-Arg-Arg-AMC as substrate in presence of pH 6 phosphate buffer by fluorescence assay
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 463.52, ALogP 4.1, HBA 8, HBD 2, PSA 121.49, QED 0.34
Compound (SMILES): O=C(O)CC(O)/C=N/c1cc([N+](=O)[O-])ccc1O
InChIKey: HCNWVNQSBPVVFP-VZUCSPMQSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 subtype C integrase in presence of biotinylated DNA by colorimetric analysis
Measurement: IC50 = 65110 nM (pChEMBL 4.190000057220459)
Descriptors: MW 254.2, ALogP 0.84, HBA 6, HBD 3, PSA 133.26, QED 0.4
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(C#CCOc3cccc(C)c3)c3c(N)ncnc32)C1
InChIKey: KPALJCUUJLWBSX-QGZVFWFLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length human N-terminal GST-tagged BTK (2 to 659 residues) expressed in baculovirus expression system using biotinylated substrate after 50 mins by HTRF assay
Measurement: IC50 = 20.85 nM (pChEMBL 7.679999828338623)
Descriptors: MW 416.49, ALogP 2.5, HBA 7, HBD 1, PSA 99.16, QED 0.52
Compound (SMILES): Cc1ccc(COc2ccnn2-c2cc(C(=O)O)ccn2)cc1
InChIKey: ROLKCSJSIFETFK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 309.32, ALogP 2.85, HBA 5, HBD 1, PSA 77.24, QED 0.78