lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: QCAWUKNCOWYZLI-RFKLKEJNSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 2826.42
Compound (SMILES): CCCCCCCC(=O)n1c(I)cc(=O)[nH]c1=O
InChIKey: AUUDJHDTMPDUEY-UHFFFAOYSA-N
Target: Sulfide:quinone oxidoreductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6N5
Assay: Inhibition of SQOR (unknown origin) using sodium sulfide, sodium sulfite and coenzyme Q1 by UV absorbance method
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 364.18, ALogP 2.14, HBA 4, HBD 1, PSA 71.93, QED 0.48
Compound (SMILES): CC(C)c1c(-c2cncnc2)[nH]c2c(C#N)cnn2c1=O
InChIKey: BNRVTPFDIWJADC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 280.29, ALogP 1.47, HBA 6, HBD 1, PSA 99.73, QED 0.77
Compound (SMILES): Nc1nc(N/N=C/c2cncs2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: DDQBEVZNARJBQF-SSGSQSKESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human cloned adenosine receptor A1 expressed in CHO-K1 cell membranes incubated for 60 mins by microbeta counting method
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 392.4, ALogP -1.08, HBA 13, HBD 5, PSA 176.82, QED 0.27
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: RIVQQZVHIVNQFH-XJZYBRFWSA-N
Target: 7-alpha-hydroxycholest-4-en-3-one 12-alpha-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNU6
Assay: Inhibition of CYP8B1 in human liver microsomes using D7-7alpha-hydroxy-4-cholesten-3-one as substrate preincubated for 20 mins followed by substrate addition in presence of NADPH by UPLC-ESI-MS/MS analysis
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 420.68, ALogP 5.41, HBA 3, HBD 3, PSA 60.69, QED 0.56
Compound (SMILES): CCOCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C\Cl
InChIKey: NJHDYUHKGOBVKW-WAYWQWQTSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: HTRF kinEASE TK: The kinase analysis in vitro was performed using the HTRF kinEASE TK kit of Invitrogen Co., the procedure steps were carried out according to instructions of kit, the method then was used to detect the inhibitory effects of test compounds on substrate peptide phosphorylation of the EGFR receptor tyrosine kinase and Her-2 activity enzyme in vitro.
Measurement: IC50 = 1.49 nM (pChEMBL 8.829999923706055)
Descriptors: MW 465.31, ALogP 5.27, HBA 6, HBD 2, PSA 85.37, QED 0.33
Compound (SMILES): C=CC(=O)N1CCC[C@H](Nc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)C1
InChIKey: MVMYSSWSZKNLMC-SFHVURJKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Covalent inhibition of N-terminal GST-fused human BTK (2-659(end) amino acids) expressed in baculovirus expression system using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate incubated for 90 mins by microfluidic off-Chip Mobility Shift Assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 415.5, ALogP 4.11, HBA 6, HBD 2, PSA 93.37, QED 0.59
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: PCPUGZKZSDXQSS-DTJFHMHASA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 2574
Compound (SMILES): O=C(CCCCC[C@@H](NC(=O)c1ccccc1)C(=O)Nc1ccccc1)NO
InChIKey: VQOMRPVLCGWPHT-GOSISDBHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 383.45, ALogP 2.88, HBA 4, HBD 4, PSA 107.53, QED 0.29
Compound (SMILES): Cn1cc2c(nc(NCC3CCC(CNC(=O)OC(C)(C)C)CC3)n3nc(-c4ccco4)nc23)n1
InChIKey: AEDMXUNQSCAVJR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human adenosine A1 receptor expressed in CHO cells by radioligand competition analysis
Measurement: Ki = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 480.57, ALogP 4.01, HBA 10, HBD 2, PSA 124.4, QED 0.42
Compound (SMILES): COc1ccc(N2C(=O)COc3ccc(-c4cccc(NS(=O)(=O)c5ccc(F)cc5)c4)cc32)cc1
InChIKey: FYYWCVJKKQZRIL-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kalpha (1 to 1068 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 504.54, ALogP 5.36, HBA 5, HBD 1, PSA 84.94, QED 0.38
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)C(C)(C)S)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O)[C@@H](C)O)C(C)(C)S
InChIKey: RPIDWUXEATWWII-WDXKRDJBSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 1542.81
Compound (SMILES): CO[C@@H](C(=O)Nc1nnc(N[C@@H]2CCN(c3nccnn3)C2)s1)c1ccccc1
InChIKey: YPVDEDXOCCSSBO-ZIAGYGMSSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human KGA (63 to 669 residues) preincubated for 15 mins using 50 mM glutamine as substrate by resorufin dye based assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 412.48, ALogP 1.74, HBA 10, HBD 2, PSA 118.05, QED 0.6
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(NC(=O)Cc5ccc(C(F)(F)F)nn5)cc4)c12)CCC3
InChIKey: VRYIFTBGMHEUDD-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 453.43, ALogP 3.48, HBA 7, HBD 2, PSA 111.61, QED 0.49
Compound (SMILES): Cc1ccc(C2c3ccsc3CCN2C(=O)Nc2cc(Cl)cc(Cl)c2)cc1
InChIKey: UASRQNQGPSMRKH-UHFFFAOYSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P22888
Assay: Antagonist activity at human luteinizing hormone receptor assessed as reduction in agonist-induced cAMP production preincubated for 20 mins followed by agonist solution addition after 60 mins by cell based TR-FRET assay
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 417.36, ALogP 6.54, HBA 2, HBD 1, PSA 32.34, QED 0.5
Compound (SMILES): CC(C)(C)OCCC(=O)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: OKRPPGAUYBNLIR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cell membranes
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 567.52, ALogP 6.08, HBA 7, HBD 1, PSA 85.17, QED 0.29
Compound (SMILES): COc1ccc2cc(C(=O)NCc3cn(C)cn3)cnc2c1
InChIKey: SRNKHMBADTXTDT-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by RapidFire high-throughput mass spectrometry assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 296.33, ALogP 1.91, HBA 5, HBD 1, PSA 69.04, QED 0.8
Compound (SMILES): N#Cc1ccc2cc3c(=O)n(-c4ccc(Cl)cc4)c(=O)nc-3n(-c3ccc(O)cc3)c2c1
InChIKey: WPOAASIIQOPIDO-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 440.85, ALogP 3.87, HBA 7, HBD 1, PSA 100.91, QED 0.42
Compound (SMILES): Cl.Cl.NCc1ncc(S(=O)(=O)c2cc(C(=O)NCCO)cc(-c3ccccc3)c2)s1
InChIKey: JGEHRRMQGBQKOI-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 1 hr by luminescence based assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 417.51, ALogP 1.82, HBA 7, HBD 3, PSA 122.38, QED 0.54
Compound (SMILES): Cc1c(C(=O)NCc2cccc(O)c2)cnn1-c1ccc(Cl)cc1
InChIKey: VUWKOUZAMYZDGS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha-induced calcium flux by Fluo-4 NW or Calcium 4 dye based FLIPR TETRA assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 341.8, ALogP 3.47, HBA 4, HBD 2, PSA 67.15, QED 0.76
Compound (SMILES): CCCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1O.CCN(CC)CC
InChIKey: YNCPNQWBRGHSNA-CRDPPMACSA-N
Target: Adenosine 5'-monophosphoramidase HINT1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49773
Assay: Binding affinity to His-tagged human full length HINT1 expressed in Rosetta2 pLysS cells by isothermal titration calorimetric assay
Measurement: Kd = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 432.42, ALogP -2.5, HBA 12, HBD 5, PSA 211.75, QED 0.31
Compound (SMILES): OCc1ccc2c(c1)C1(CCCCC1)c1cc(Br)ccc1N2CCc1nnn[nH]1
InChIKey: GYDYFMSMIZZZSS-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95069
Assay: Activation of K2P2.1 (unknown origin) expressed in Xenopus oocytes assessed as effect on channel currents at -80 mV holding potential by two-electrode voltage clamp assay
Measurement: EC50 > 38500 nM (pChEMBL 4.414999961853027)
Descriptors: MW 454.37, ALogP 4.4, HBA 5, HBD 2, PSA 77.93, QED 0.61
Compound (SMILES): Cc1cc(C(=O)N[C@@H](Cc2cscn2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)no1
InChIKey: HYFCYWAACTXGER-ALJOXGSXSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human chymotrypsin-like activity of 20S proteasome using Suc-LLVY-AMC as substrate pre-incubated for 10 mins followed by substrate addition and measured after 1 hr by spectrofluorimetry
Measurement: IC50 = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 694.86, ALogP 2.93, HBA 10, HBD 4, PSA 184.92, QED 0.15
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: QFNVFQOSMNKUJJ-FMOPUNAYSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 2828.48
Compound (SMILES): Cc1c(C(=O)N2CCN(CCOc3cccnc3)CC2)[nH]c2ccccc12
InChIKey: VZAPTAUVWQWZDW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 364.45, ALogP 2.71, HBA 4, HBD 1, PSA 61.46, QED 0.76
Compound (SMILES): CN(C)c1ccc(-c2cc3nccnc3c(NC[C@H]3CNCCN3C)n2)cn1
InChIKey: COWZMOOYUJTEOM-OAHLLOKOSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of N-terminal 6His-tagged full length human recombinant SYK expressed in baculovirus using Biotin-AAAEEIYGEI as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 378.48, ALogP 1.47, HBA 8, HBD 2, PSA 82.1, QED 0.69
Compound (SMILES): Cc1c(N2CCN(Cc3ccncn3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: WWMJBHUXEDEPES-SANMLTNESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity against human GnRH receptor expressed in HEK293 cells co-transfected with pGL4-NFAT promoter AP1-luc assessed as inhibition of 20 nM GnRH-induced NFAT activation pre-incubated for 1 hr before GnRH stimulation and measured after 6 hrs by luciferase reporter gene assay
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 597.62, ALogP 3.34, HBA 9, HBD 1, PSA 102.28, QED 0.31
Compound (SMILES): COc1ccccc1-n1nc(-c2cccs2)nc1Cc1ccc(C(=O)NO)cc1
InChIKey: QFHKETNYWNTIJR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 insect cells pretreated with compound followed by Fluor de Lys deacetylase substrate addition by fluorescence method
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 406.47, ALogP 3.71, HBA 7, HBD 2, PSA 89.27, QED 0.38
Compound (SMILES): COc1cc(OC)c(C(=O)/C=C/c2cccc(F)c2)c(O)c1CC=C(C)C
InChIKey: PHOQIZHPOBSIIH-PKNBQFBNSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human MCF7/Dox cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 at 12.5 uM after 48 hrs by MTT assay (Rvb = 51.19 +/- 0.95 microM)
Measurement: IC50 = 12640 nM (pChEMBL 4.900000095367432)
Descriptors: MW 370.42, ALogP 4.95, HBA 4, HBD 1, PSA 55.76, QED 0.43
Compound (SMILES): Cc1cc(C)n2nc(CC(=O)N3CCn4c3nc3ccccc34)nc2c1
InChIKey: YDHBKABHMTZKAQ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A using cAMP as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by HTRF detection assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 346.39, ALogP 2.29, HBA 6, HBD 0, PSA 68.32, QED 0.56
Compound (SMILES): c1ccc2c(c1)-c1cncn1[C@H]2C1CCCCC1
InChIKey: ZXUNUYPKRQCENX-INIZCTEOSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human A172 cells after 24 hrs in presence of IFNgamma by NFK green reagent based assay
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 238.33, ALogP 4.03, HBA 2, HBD 0, PSA 17.82, QED 0.73
Compound (SMILES): CC(C)Nc1nc2c(nc1N1CCC(Oc3ccc(F)cc3F)CC1)CCN(C(=O)C(F)F)C2C.O=C(O)C(F)(F)F
InChIKey: RDLZNLVCGVEZFD-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins in presence of 300 uM IBMX by Perkin Elmer Lance HTRF Ultrac-AMP assay
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 495.52, ALogP 4.33, HBA 6, HBD 1, PSA 70.59, QED 0.6
Compound (SMILES): N#Cc1c(-c2cccs2)nc(SCC(=O)Nc2ccccc2O)[nH]c1=O
InChIKey: UXYMKRGQNXNONL-UHFFFAOYSA-N
Target: 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX5
Assay: Inhibition of human recombinant ACMSD1 expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in conversion of 3-OH-anthranilic acid into ACMS by spectrophotometry
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 384.44, ALogP 2.81, HBA 7, HBD 3, PSA 118.87, QED 0.35
Compound (SMILES): O=C(NCc1ncccc1F)c1csc(CCN(CCc2nc3ccccc3[nH]2)CC2CC2)n1
InChIKey: FGUSBEJRRGDUJH-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as induction of ferroportin internalization and degradation incubated overnight by FACS assay
Measurement: EC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 478.6, ALogP 3.98, HBA 6, HBD 2, PSA 86.8, QED 0.34
Compound (SMILES): Cl.NCc1ncc(S(=O)(=O)c2cc3ccccc3c3ccccc23)s1
InChIKey: QROVYHWOSFNPQV-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 20 hrs by luminescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 354.46, ALogP 3.74, HBA 5, HBD 1, PSA 73.05, QED 0.57
Compound (SMILES): O=C(O)c1ccc2c3c([nH]c2c1Cl)[C@@H]1Oc2c(O)ccc4c2[C@@]12CCN(CC1CC1)[C@H](C4)[C@]2(O)C3
InChIKey: WQIZKVDMHYQFQL-MYQDRKQUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from recombinant human mu-opioid receptor expressed in CHOK1 cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 492.96, ALogP 3.92, HBA 5, HBD 4, PSA 106.02, QED 0.44
Compound (SMILES): O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2ccoc12
InChIKey: LFSUYYGJZHPWTL-VOGSPBGVSA-N
Target: Polymerase basic protein 2 (SINGLE PROTEIN), Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
UniProt: P03428
Assay: Inhibition of PB2 in Influenza A virus (A/Weiss/1943(H1N1)) infected in MDCK cells assessed as reduction in virus induced cell death after 5 days by CCK-8 assay
Measurement: EC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 421.43, ALogP 4.21, HBA 6, HBD 3, PSA 116.93, QED 0.45
Compound (SMILES): CC(C)Sc1nn([C@H]2C[C@H](O)[C@@H](COS(N)(=O)=O)O2)c2ncnc(N)c12
InChIKey: QYDKZZZPZVYXKY-DJLDLDEBSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 404.47, ALogP -0.22, HBA 11, HBD 3, PSA 168.47, QED 0.55
Compound (SMILES): O=C(Nc1ccc(Oc2ccncc2)c(F)c1)c1cccc(-c2ccc(F)cc2)c1
InChIKey: DKXYWHBWNBJCDU-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Displacement of fluorescein labeled ATP probe from full length His/GST-tagged RIPK3 (unknown origin) incubated for 60 mins by HTRF assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 402.4, ALogP 6.07, HBA 3, HBD 1, PSA 51.22, QED 0.44
Compound (SMILES): Cn1c2c(cc(Nc3ccc(C(=O)N4CCOCC4)cn3)c1=O)-c1cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c1C[C@H](O)C2
InChIKey: ACFBKRAWAGNCMP-DEOSSOPVSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Bruton's Tyrosine Kinase (BTK) Inhibition Assay: The assay is a capture of radioactive 33P phosphorylated product through filtration. The interactions of BTK, biotinylated SH2 peptide substrate (Src homology), and ATP lead to phosphorylation of the peptide substrate. Biotinylated product is bound streptavidin sepharose beads. All bound, radiolabeled products are detected by scintillation counter.Plates assayed are 96-well polypropylene (Greiner) and 96-well 1.2 μm hydrophilic PVDF filter plates (Millipore). Concentrations reported here are final assay concentrations: 10-100 μM compounds in DMSO (Burdick and Jackson), 5-10 nM BTK enzyme (His-tagged, full-length), 30 μM peptide substrate (Biotin-Aca-AAAEEIYGEI-NH2), 100 μM ATP (Sigma), 8 mM imidazole (Sigma, pH 7.2), 8 mM glycerol-2-phosphate (Sigma), 200 μM EGTA (Roche Diagnostics), 1 mM MnCl2 (Sigma), 20 mM MgCl2 (Sigma), 0.1 mg/ml BSA (Sigma), 2 mM DTT (Sigma), 1 μCi 33P ATP (Amersham), 20% streptavidin sepharose beads (Amersham), 50 mM EDTA (Gibco), 2 M NaCl (Gibco), 2 M NaCl w/1% phosphoric acid (Gibco), microscint-20 (Perkin Elmer).
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 664.74, ALogP 4.26, HBA 10, HBD 2, PSA 131.58, QED 0.29
Compound (SMILES): N#Cc1ccc(COc2ccc3nc(N)sc3c2)cc1
InChIKey: ZIROAUYIWZSHKG-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of Leishmania major pteridine reductase 1 using di-hydrobiopterine as substrate in presence of NADPH
Measurement: IC50 = 86500 nM (pChEMBL 4.059999942779541)
Descriptors: MW 281.34, ALogP 3.33, HBA 5, HBD 1, PSA 71.93, QED 0.8
Compound (SMILES): CCN(CC)C(=O)Oc1ccc(C(=O)Nc2cccc(CCNS(=O)(=O)c3ccc(F)c(Cl)c3)c2)cc1
InChIKey: IYRWKZBOHCLUDG-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Negative allosteric modulation of recombinant rat GluN1/GluN2C expressed in Xenopus laevis oocytes assessed as inhibition of glutamate/glycine-induced current response at -40 mV holding potential by two-electrode voltage clamp method
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 548.04, ALogP 5.09, HBA 5, HBD 2, PSA 104.81, QED 0.37
Compound (SMILES): FCCCOc1cccc(-c2cn([C@H]3CN4CCC3CC4)nn2)c1
InChIKey: GGPOGZSZLWNUEK-SFHVURJKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from human alpha4beta2 nAChR transfected in HEK293 cell membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 9010 nM (pChEMBL 5.039999961853027)
Descriptors: MW 330.41, ALogP 2.95, HBA 5, HBD 0, PSA 43.18, QED 0.76
Compound (SMILES): NCCCc1nnc(Cc2c[nH]c3ccccc23)n1Cc1ccccc1
InChIKey: SHKMSVJEFBTDPS-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-Tyr-SRIF from recombinant human SST4 receptor expressed in CHOK1 cell membranes after 90 mins by gamma counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 345.45, ALogP 3.29, HBA 4, HBD 2, PSA 72.52, QED 0.54
Compound (SMILES): COC(=O)c1ccc2n1CCN(C(=O)OC(C)(C)C)C2
InChIKey: COCKREWRKXYGFL-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to recombinant human LXRbeta-LBD expressed in Escherichia coli BL21 (DE3) assessed as inhibitory constant incubated for 30 mins by fluorescence polarization binding assay
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 280.32, ALogP 2.03, HBA 5, HBD 0, PSA 60.77, QED 0.74
Compound (SMILES): COc1cccc(-c2ccc(CNCCc3cn(C)c4ccccc34)o2)c1
InChIKey: JHVJIOXCJMIFEF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cells after 1 hr by microbeta plate reader analysis
Measurement: Ki = 556 nM (pChEMBL 6.25)
Descriptors: MW 360.46, ALogP 4.78, HBA 4, HBD 1, PSA 39.33, QED 0.48
Compound (SMILES): NC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: OGEDNKJFPJSNSN-LSUKLKIZSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain assessed as rate constant for enzyme-inhibitor complex using Cbz-Phe-Arg-AMC as substrate and measured up to 40 mins by fluorescence assay
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 485.58, ALogP 3.68, HBA 4, HBD 3, PSA 110.52, QED 0.34
Compound (SMILES): O=C(O)c1cccc(NCc2ccc(OCc3ccc(F)cc3)c(OCc3ccc(F)cc3)c2)c1
InChIKey: DASUAWKEDQOGCY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in nonhuman mammalian cells assessed as increase in receptor transcriptional activity incubated for 22 to 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 475.49, ALogP 6.43, HBA 4, HBD 2, PSA 67.79, QED 0.28
Compound (SMILES): C=C1C(=O)OCC1C(O)c1cn(Cc2ccc(Cl)cc2)c2ccc(F)cc12
InChIKey: XQQGCELVBDUHMT-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) (catalytic domain 157 to 852 residues) expressed in Escherichia coli BL21 using H3K4me1 as substrate incubated for 1 hr by horse-radish peroxidase/amplex red-based fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.82, ALogP 4.24, HBA 4, HBD 1, PSA 51.46, QED 0.54
Compound (SMILES): CC1(C)O[C@H]2O[C@H](CNCCCCCCn3c(-c4ccccc4)nc(-c4ccccc4)c3-c3ccccc3)[C@H](O)[C@H]2O1
InChIKey: JAICDDVXOYEFNP-ADWVOTLJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AChE in Swiss mouse brain using acetylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition and measured after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 567.73, ALogP 6.27, HBA 7, HBD 2, PSA 77.77, QED 0.2
Compound (SMILES): N#CN1CC[C@@H](NS(=O)(=O)Nc2ccc3nc(C(F)(F)F)[nH]c3c2)C1
InChIKey: DNJAHMKVKMRRTO-SECBINFHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 374.35, ALogP 1.38, HBA 5, HBD 3, PSA 113.91, QED 0.7
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)Oc3ccccc3)c2)o1)[C@@H](CC)N(O)C=O.N
InChIKey: QJYHYORIAXDUMF-CNZCJKERSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 316.23 nM (pChEMBL 6.5)
Descriptors: MW 629.65, ALogP 4.86, HBA 8, HBD 4, PSA 167.64, QED 0.04
Compound (SMILES): CCc1nc(N)nc2c1ccn2-c1ccnc(C#CC2(O)CCN(C)C2=O)c1
InChIKey: GWRZKZYYTLFWLA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant human N-terminal GST-tagged NIK (318 to 947 residues) expressed in baculovirus infected Sf9 cells using ultrapure ATP as substrate measured after 1 hr by ADP-glo assay
Measurement: IC50 = 189.8 nM (pChEMBL 6.71999979019165)
Descriptors: MW 376.42, ALogP 0.9, HBA 7, HBD 2, PSA 110.16, QED 0.64
Compound (SMILES): O=C(CCCl)Nc1ccc2[nH]nc(-c3ccc4c(ccn4CCO)c3)c2c1
InChIKey: LZXGLMJBJQSZFO-UHFFFAOYSA-N
Target: Toll-like receptor 4/Ly96 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9QUK6
Assay: Inhibition of MD2-TLR4 protein-protein interaction in ICR mouse peritoneal macrophages assessed as reduction in LPS-induced TNFalpha production preincubated for 2 hrs followed by LPS-stimulation and measured after 22 hrs by ELISA
Measurement: IC50 = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 382.85, ALogP 3.74, HBA 4, HBD 3, PSA 82.94, QED 0.44
Compound (SMILES): COc1cc2ncnc(C3CCN(C(=O)c4ccc(OC(F)(F)F)nc4)CC3)c2cc1OC
InChIKey: GMQHWFXEDIYBFG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of His-tagged MAP2K5 activated N-terminal GST-tagged recombinant human ERK5 (1 to 398 residues) expressed in Escherichia coli using biotin-Ahx-PPGDYSTTPGGTLFSTTPGGTRI peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 462.43, ALogP 3.96, HBA 7, HBD 0, PSA 86.67, QED 0.57
Compound (SMILES): N#Cc1ccc(O[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)C[C@@]2(O)CO)cc1F
InChIKey: ZNGHMFZWPHGPCS-ZWKOTPCHSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at BacMam virus expressing human TRPV4 transduced in BHK/AC9 or HEK MSR2 cells assessed as inhibition of GSK634775-induced Ca2+ flux preincubated for 10 mins followed by agonist addition by Fluo-4 AM dye based FLIPR assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 426.85, ALogP 1.53, HBA 6, HBD 2, PSA 110.86, QED 0.75
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](n2cc(CO)nn2)[C@H]1NC(C)=O
InChIKey: IPVDZUUVRPUAMB-ARFHVFGLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus chicken/Nakorn-Patom/Thailand/CU-K2-2004 Neuraminidase N1 at pH 7.4 by DIANA assay
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 366.42, ALogP 0.8, HBA 7, HBD 3, PSA 126.57, QED 0.62
Compound (SMILES): Oc1cccc(-c2nc3ncc(Cl)cc3[nH]2)c1O
InChIKey: YQRZXSVHKFALLX-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-D-glucuronide as substrate pre-incubated for 30 mins followed by substrate addition
Measurement: IC50 = 29250 nM (pChEMBL 4.53000020980835)
Descriptors: MW 261.67, ALogP 2.69, HBA 4, HBD 3, PSA 82.03, QED 0.59
Compound (SMILES): Cc1cc(NC(=O)Nc2ccccc2Cl)ccc1OCc1nc2ccccc2s1
InChIKey: DRJCBQZPESBMOD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human neutrophils preincubated for 10 mins followed by Ca2+ ionophore A23187 addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 423.93, ALogP 6.48, HBA 4, HBD 2, PSA 63.25, QED 0.39
Compound (SMILES): CCCCCCNC(=O)c1sc(-c2ccccc2)nc1C
InChIKey: AEAGKFJKVJLNEL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1R expressed in HEK293 cell membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 302.44, ALogP 4.43, HBA 3, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): COc1cccc(S(=O)(=O)C2CCN(c3ccc(C#N)cc3NC(=O)c3cn(C)nc3OC)CC2)c1
InChIKey: CLQKZPNHUSGORT-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 509.59, ALogP 3, HBA 9, HBD 1, PSA 126.55, QED 0.52
Compound (SMILES): CC(C)Nc1sc(C(=O)c2ccc(Cl)s2)cc1C#N
InChIKey: QQEMYRUPMWCCHH-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of recombinant human MELK expressed in Escherichia coli using ZIPtide as substrate measured after 0.5 hrs by ADP-Glo assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 310.83, ALogP 4.39, HBA 5, HBD 1, PSA 52.89, QED 0.85
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)CC)CCC(=O)NCCCC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: COJFOIFPEQVBKX-LNDJSSSBSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of (sCy5)-[Lys2 Arg4]-BVD15 from GFP-tagged Y1R in human HEK293T cells assessed as inhibitory constant incubated for 5 mins followed by (sCy5)-[Lys2 Arg4]-BVD15 addition and measured after 30 mins by fluorescence based assay
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 2436.95
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)N1C=NCC1
InChIKey: ZKZJFRNCSLPEQB-YCRREMRBSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation by measuring N6-mA and A level incubated for 2 hrs by HPLC-MS/MS analysis
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 302.25, ALogP 0.78, HBA 7, HBD 2, PSA 140.06, QED 0.28
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3ccc(C(=O)OCCO)cc3)nc2c1
InChIKey: IPQGDQZRGREEJU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 2 (unknown origin) incubated for 30 mins by ELISA
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 370.36, ALogP 1.76, HBA 7, HBD 2, PSA 110.74, QED 0.64
Compound (SMILES): S=C(Nc1ccccc1)Nc1ccc(-c2nc3ccccc3o2)cc1
InChIKey: QVZVQSIBXVYANM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate after 10 mins measured for every mins by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 345.43, ALogP 5.3, HBA 3, HBD 2, PSA 50.09, QED 0.49
Compound (SMILES): Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCCn3cccc3)ccc12
InChIKey: UPCVCHAJRGEMEX-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVC8
Assay: Inhibition of mouse slc26a3 expressed in FRT cells co-expressing EYFP-H148Q/I152L/F46L assessed as reduction in protein-mediated chloride/iodide exchange preincubated for 10 mins followed by NaI-substituted PBS addition and measured by YFP-based fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 341.36, ALogP 2.92, HBA 5, HBD 1, PSA 81.67, QED 0.7
Compound (SMILES): CC(C)Oc1cccc(C(=O)NNS(=O)(=O)c2ccccc2F)c1
InChIKey: QQAFPWRURJHLAJ-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 352.39, ALogP 2.24, HBA 4, HBD 2, PSA 84.5, QED 0.78
Compound (SMILES): Clc1ccc(-c2cc(C(c3ccc(Cl)cc3)n3ccnc3)c[nH]2)cc1
InChIKey: SKXFVZOXNMCOSN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 in presence of NADPH by luciferase reporter gene assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 368.27, ALogP 5.82, HBA 2, HBD 1, PSA 33.61, QED 0.48
Compound (SMILES): CCCNC(=O)NCCCc1ccccc1OC[C@@H](O)CNC(C)C
InChIKey: SYPCHPCCGRCVES-KRWDZBQOSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at beta2 adrenergic receptor (unknown origin) stably expressed in HEK293 cell membranes assessed as inhibition of isoproterenol-induced cAMP production preincubated for 15 mins followed by isoproterenol addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 351.49, ALogP 2.07, HBA 4, HBD 4, PSA 82.62, QED 0.43
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3Sc3ccncc32)cc1
InChIKey: JALXZIPZOQJDCA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant N-terminal GST-tagged human HDAC6 expressed in baculovirus expression system using fluorogenic ZMAL as substrate incubated for 90 mins by fluorescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 349.42, ALogP 4, HBA 5, HBD 2, PSA 65.46, QED 0.55
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: GWPIKEQIVOIPNS-KHNXNKNSSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 1693.89
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)(C)C)cc1
InChIKey: KFXQIOSENPSPTG-FWYRKDNASA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 5.55 nM (pChEMBL 8.260000228881836)
Descriptors: MW 2442.85
Compound (SMILES): C#CCN1CCC(CCc2ccc(O)cc2)CC1
InChIKey: NDOXASBDSZUBRR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human microsomal MAOB expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by amplex red reagent-based horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 7440.7 nM (pChEMBL 5.130000114440918)
Descriptors: MW 243.35, ALogP 2.67, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): O=C(C1CCCO1)N1CCN(CC(NCc2ccccn2)c2ccc(F)cc2)CC1
InChIKey: NMRQLJITCWYPSY-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.51, ALogP 2.37, HBA 5, HBD 1, PSA 57.7, QED 0.76
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)CCN)CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: CIEZGKXYHAJZRL-BRVDMHQTSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
Assay: Antagonist activity against human EphA4 receptor assessed as inhibition of binding of alkaline phosphatase-fused ephrin-A5 to immobilized EphA4 Fc by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1486.7
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)NCCCN=C=S)cc3O)nc2n1C1CCCC1
InChIKey: AUXDELXCOZGQCB-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant full-length human CDK9/cyclinT1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC peptide as substrate measured after 40 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 507.62, ALogP 3.92, HBA 9, HBD 3, PSA 124.74, QED 0.17
Compound (SMILES): CC(C)(C)c1ccc(-c2cc(COCC3CCNCC3)sc2-c2ccc(C(C)(C)C)cc2)cc1
InChIKey: ZYOUZWIDJBKJMB-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant human GST-tagged p300 HAT domain (1195 to 1673 residues) expressed in Escherichia coli BL21 codon plus cells using Histone H3 peptide (1 to 21) and [3H]acetyl-CoA as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 mins by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.74, ALogP 8.19, HBA 3, HBD 1, PSA 21.26, QED 0.39
Compound (SMILES): COc1n[nH]c2ncc(-c3cn(-c4c(F)ccc(NS(=O)(=O)c5cccc6ccccc56)c4F)nn3)cc12
InChIKey: RCRNSDSDZVDENT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human B-RAF V600E mutant using Ser/Thr3 as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 125.7 nM (pChEMBL 6.900000095367432)
Descriptors: MW 533.52, ALogP 4.45, HBA 8, HBD 2, PSA 127.68, QED 0.32
Compound (SMILES): COC(=O)c1sc2nc(C)c(N(C)C)cc2c1N
InChIKey: WDZHFFFSDUXVDO-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97689
Assay: Inhibition of urea transporter B in Sprague-Dawley rat erythrocytes incubated for 6 mins by spectrophotometric analysis based erythrocyte lysis assay
Measurement: IC50 = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 265.34, ALogP 2.04, HBA 6, HBD 1, PSA 68.45, QED 0.84
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc2c(NC(=O)[C@H](Cc3ccccc3)NC(=O)c3ccc(C#N)cc3)cccc12
InChIKey: PNTJKXUDQWWLEP-MHZLTWQESA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of USP30 (unknown origin) using Ubiquitin-Rhodamine110-Glycine as substrate incubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 554.67, ALogP 4.77, HBA 5, HBD 3, PSA 128.16, QED 0.29
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)N1CCc2sccc2C1c1ccc(C(F)(F)F)cc1
InChIKey: XKKLCGVIYVTODM-UHFFFAOYSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P22888
Assay: Antagonist activity at human luteinizing hormone receptor assessed as reduction in agonist-induced cAMP production preincubated for 20 mins followed by agonist solution addition after 60 mins by cell based TR-FRET assay
Measurement: IC50 = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 471.33, ALogP 7.25, HBA 2, HBD 1, PSA 32.34, QED 0.42
Compound (SMILES): COC(=O)CC(=O)c1sc2nc3ccc(OC)cc3cc2c1N
InChIKey: NFHJVXSDIBDPHE-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97689
Assay: Inhibition of urea transporter B in Sprague-Dawley rat erythrocytes incubated for 6 mins by spectrophotometric analysis based erythrocyte lysis assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.37, ALogP 2.79, HBA 7, HBD 1, PSA 91.51, QED 0.45
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(SCc2ccccc2)cc1Br
InChIKey: YPSKJNDXYRNLMM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 445.36, ALogP 2.11, HBA 5, HBD 3, PSA 109.49, QED 0.57
Compound (SMILES): CC(C)c1ccccc1-c1cc2c(=O)n(CCCO)c(=O)n(C)c2cn1
InChIKey: AYLPFXDSJWKDFH-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 (unknown origin) expressed in HEK293/TREx cells assessed as reduction in intracellular calcium level measured for 3 mins by fluo4 dye-based fluorescence assay
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 353.42, ALogP 2.27, HBA 6, HBD 1, PSA 77.12, QED 0.76
Compound (SMILES): C#CCCCCNC(=O)NC(=N)NCCC[C@H](NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WIPYSOKTSZGZCI-DMQQXDCYSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human Y4R expressed in CHO cells incubated for 90 mins by microbeta scintillation counting method
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 1090.3
Compound (SMILES): CCS(=O)(=O)c1ccc(C(NC(=O)OC)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIKey: DMFXOPDWEZHHIH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORC2 in human Th17 cells assessed as inhibition of IL-17A secretion incubated for 4 days by HTRF assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 542.45, ALogP 3.83, HBA 6, HBD 3, PSA 121.8, QED 0.46
Compound (SMILES): COc1cc(/C(O)=C(\C#N)c2ccccn2)cc([N+](=O)[O-])c1O
InChIKey: LUBLDWSVQZDRNG-UVTDQMKNSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation by measuring N6-mA and A level incubated for 2 hrs by HPLC-MS/MS analysis
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 313.27, ALogP 2.65, HBA 7, HBD 2, PSA 129.51, QED 0.38