lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(-c2ccccc2)cn2cc(-c3ccco3)nc12
InChIKey: ABBVFVXUAZLZGA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 276.3, ALogP 3.24, HBA 5, HBD 1, PSA 69.35, QED 0.61
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1cc[n+](Cc3cccc([N+](=O)[O-])c3)cc1)C2.[Br-]
InChIKey: IAVZGCGSQKGMLN-ZIOFAICLSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pretreated for 6 mins followed by substrate addition measured up to 180 sec by Ellman's method
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 417.44, ALogP 3.77, HBA 5, HBD 0, PSA 82.55, QED 0.26
Compound (SMILES): NC(=O)c1cccc(NC(=O)/C=C\C(=O)N2CCCCC2c2ccccc2)c1
InChIKey: OYMPEFYJMLRGHQ-SEYXRHQNSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of recombinant human His6-tagged PARP14 catalytic/WWE domain (1459 to 1801 residues) expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 377.44, ALogP 3.03, HBA 3, HBD 2, PSA 92.5, QED 0.78
Compound (SMILES): CCN(Cc1ccoc1)C(=O)COc1ccc(C)cc1
InChIKey: WUACMDQPPKMITC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at human TRPM8 expressed in HEK293 cells assessed as increase in intracellular calcium level after 15 mins by Fluo-3-AM dye-based fluorescence assay
Measurement: EC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 273.33, ALogP 3.02, HBA 3, HBD 0, PSA 42.68, QED 0.81
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N2)C(=O)CCSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: FDBMFZBFJXGTJM-WDMUSLQMSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measured every min for 30 mins
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 2158.67
Compound (SMILES): Nc1ncc(-c2ccc(C3(c4noc(N5CCCC5)n4)CCC3)cc2)cn1
InChIKey: VTZQEYGSKCJWEJ-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]-L-691831 from human FLAP expressed in Sf9 cell membranes after 2 hrs by Topcount method
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 362.44, ALogP 3.18, HBA 7, HBD 1, PSA 93.96, QED 0.76
Compound (SMILES): NCC1(CCNC(=O)Nc2ccc3cnccc3c2)CCCCC1
InChIKey: NYAKHMNXWJGORW-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using C-terminally biotinylated histone H4 as substrate in presence of [3H]S-adenosylmethionine by scintillation proximity assay
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 326.44, ALogP 3.66, HBA 3, HBD 3, PSA 80.04, QED 0.78
Compound (SMILES): CCCCCc1c(C)nc(N)nc1NCCCC
InChIKey: JTWKEJAOFCVRKH-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells co-expressing secreted alkaline phosphatase assessed as induction of NF-kappaB/AP-1 promoter activity by measuring increase in secreted alkaline phosphatase level by spectrophotometric method
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 250.39, ALogP 3.31, HBA 4, HBD 2, PSA 63.83, QED 0.69
Compound (SMILES): COC(=O)Nc1ccc2c(c1)OCCCCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c(Cl)[nH]1
InChIKey: JOWSJDNUNQFIRH-SQEWALACSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a using pyroGlu-Pro-Arg-pNA as substrate after 10 to 120 mins at 37 degC by spectrophotometric method
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 611.49, ALogP 5.75, HBA 9, HBD 3, PSA 148.94, QED 0.24
Compound (SMILES): CCCn1c(Oc2cccc(O)c2)nc2nc(C3CCCC3)[nH]c2c1=O
InChIKey: JBBGLWMCWBNZCN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 354.41, ALogP 3.69, HBA 6, HBD 2, PSA 93.03, QED 0.73
Compound (SMILES): C#Cc1ccc(Cn2cc(-c3cc(C(F)(F)F)nc(S(C)(=O)=O)n3)ccc2=O)cc1
InChIKey: XBWWTHXOPHWWEF-UHFFFAOYSA-N
Target: Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P21912
Assay: Inhibition of SDHB in human U2OS cells over-expressing Bim assessed as inhibition of apoptosis preincubated for 1 hr followed by doxycyclin addition to induce Bim protein expression measured after 24 hrs by Cell Titer-Glo assay
Measurement: EC50 = 817 nM (pChEMBL 6.090000152587891)
Descriptors: MW 433.41, ALogP 2.76, HBA 6, HBD 0, PSA 81.92, QED 0.47
Compound (SMILES): COc1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1Cc1ccc(F)cc1
InChIKey: YZNSDAZKIRGCPR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of 1,8-ANS from recombinant human RORgammat LBD expressed in Escherichia coli BL21 (DE3) cells assessed as inhibition of co-activator SRC1 peptide recruitment by thermofluor assay
Measurement: Kd = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 556.95, ALogP 6.06, HBA 6, HBD 1, PSA 73.06, QED 0.26
Compound (SMILES): C[C@H](CCC(=O)NC1CN(C(=O)OCc2cc(Cl)cc(Cl)c2)C1)[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]3CC[C@]12C
InChIKey: OZNBTOGSJYUQAG-QHLXYLGSSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX expressed in HEK293 Flp-In cells assessed as decrease in choline release from LPC measured every 30 secs for 90 mins by HVA based fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 649.7, ALogP 6.84, HBA 5, HBD 3, PSA 99.1, QED 0.3
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C/C=C\CN(C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCC(=O)N2)[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: DCCIIPBSVUGUTP-FPCWHXEGSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-[Nle75, Tyr77] Pyr1-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes after 1 hr by gamma-counting method
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 1496.74
Compound (SMILES): Cc1nnc2sc(C(=O)NC3CN(c4cccnc4F)C3)c(N)c2c1C
InChIKey: NOUNEXHFFXFPGZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 372.43, ALogP 2.04, HBA 7, HBD 2, PSA 97.03, QED 0.68
Compound (SMILES): COC(=O)CCN1CCN(c2ccc3c(c2)[C@@H]2CCN(C(=O)OCc4ccccc4)[C@@H]3C2)CC1
InChIKey: PHGJROQVEBZGTP-PXDATVDWSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from guinea pig brain sigma1 receptor by PDSP assay
Measurement: Ki = 69.7 nM (pChEMBL 7.159999847412109)
Descriptors: MW 463.58, ALogP 3.94, HBA 6, HBD 0, PSA 62.32, QED 0.6
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CN(C(=O)OC(C)(C)C)CC[C@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: SLTIVHHKAXKEFU-ILBGXUMGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant TACE catalytic domain (unknown origin) using Abz-LAQAVRSSSR-Dpa as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by FRET assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 570.67, ALogP 3.53, HBA 8, HBD 3, PSA 147.16, QED 0.29
Compound (SMILES): N#CC1(c2ccccc2Cl)CCN(c2ccc(-c3nc(CO)no3)nn2)CC1
InChIKey: FLXHAQHFIIRCBF-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Displacement of (5-(6-(10H-spiro(1-benzofuran-3,30-pyrrolidin)-10-yl)pyridazin-3-yl)-1,2,4-oxadiazol-3-yl)[3H2]methanol from SCD1 in human liver microsomes after 120 mins TopCount liquid scintillation counting method
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 396.84, ALogP 2.73, HBA 8, HBD 1, PSA 111.96, QED 0.72
Compound (SMILES): Oc1ccc(-c2cc3c(Cl)c(O)c(Cl)c(O)c3[se]2)cc1
InChIKey: ZEALFPKSZBYHID-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 2 pretreated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 374.08
Compound (SMILES): CCc1cc(COc2cc(C(=O)N3CCC[C@@H](N)C3)nn2-c2ccc(C#N)cc2)on1
InChIKey: KGGLIYIAYDNQKO-MRXNPFEDSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Reversible inhibition of human recombinant N-terminal truncated LSD1 (151 to 852 residues) expressed in Escherichia coli by SPR analysis
Measurement: Kd = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 420.47, ALogP 2.44, HBA 8, HBD 1, PSA 123.2, QED 0.65
Compound (SMILES): C[C@H]1[C@H](NC(=O)OCCCCC2CCCCC2)C(=O)N1Oc1ccc(S(C)(=O)=O)cc1
InChIKey: DDTXJCHBNPVFCG-JXFKEZNVSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human spleen NAAA expressed in HEK293 cells using PAMCA as substrate preincubated for 10 mins followed by substrate addition measured after 50 mins by fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 452.57, ALogP 3.46, HBA 6, HBD 1, PSA 102.01, QED 0.45
Compound (SMILES): Cc1nn(-c2ccccn2)c2cc(-c3ccc(CCC(=O)O)cc3Cl)ccc12
InChIKey: GHYXNSKTLBEYFW-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 expressed in CHO-FlpIn cells after 15 mins by DMR assay
Measurement: EC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 391.86, ALogP 5.07, HBA 4, HBD 1, PSA 68.01, QED 0.52
Compound (SMILES): Cc1cccc(CN2CCn3cc(-c4nc(Nc5ccnn5C)ncc4C)cc3C2=O)n1
InChIKey: KZNKCUQAIPNSJI-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.5, ALogP 3.09, HBA 8, HBD 1, PSA 93.76, QED 0.53
Compound (SMILES): CC(=O)N1CCN(c2cccc(-c3cc(-c4ccnn4CC(F)(F)F)c4c(N)ncnn34)c2)CC1
InChIKey: NHTBEIFBWSUCGT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate incubated for 3 hrs by ADP-Glo assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 484.49, ALogP 3.07, HBA 8, HBD 1, PSA 97.58, QED 0.48
Compound (SMILES): Cc1cc(COc2cc(C(=O)N3CC[C@@H](N)C3)nn2-c2ccc(C#N)cc2)on1
InChIKey: XQFOPSURNDIXFL-OAHLLOKOSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Reversible inhibition of human recombinant N-terminal truncated LSD1 (151 to 852 residues) expressed in Escherichia coli by SPR analysis
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 392.42, ALogP 1.79, HBA 8, HBD 1, PSA 123.2, QED 0.7
Compound (SMILES): CCc1ccc(-c2c(-c3nn(C)c4ncnc(N5CCCC5)c34)cnn2C)cc1
InChIKey: BGZYJKPTONPZAH-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of full length recombinant human FLAG-tagged PDE2A3 expressed in sf21 cells using [3H]cGMP as substrate by scintillation proximity assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 387.49, ALogP 3.59, HBA 7, HBD 0, PSA 64.66, QED 0.54
Compound (SMILES): O=C(Nc1cc(Cn2c(=O)[nH]c(=O)c3ccccc32)cnc1Cl)[C@H]1CCNC1.O=C(O)C(F)(F)F
InChIKey: XZEHAYWUDDAMKC-YDALLXLXSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP-2 expressed in Escherichia coli BL21 (DE3) using sheared DNA as substrate in presence of biotinylated NAD after 1 hr by ELISA
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 399.84, ALogP 1.33, HBA 6, HBD 3, PSA 108.88, QED 0.57
Compound (SMILES): CN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(N)=O
InChIKey: OSGIEBKVHBEXHN-DRTMTWGASA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]SDF-1alpha from ACKR3 (unknown origin) expressed in CHO cells after 1 hr by scintillation counting method
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 888.04, ALogP 1.89, HBA 8, HBD 10, PSA 280.96, QED 0.04
Compound (SMILES): CCOC(=O)[C@@]12CN(C(=O)OC(C)(C)C)CC=C1N(CCc1ccc(OC)c(OC)c1)C(=O)[C@H]2CC(=O)NCc1cccc2ccccc12
InChIKey: AKAGJIKOKUUPPN-XZJHWRHTSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Non-competitive inhibition of GLUT1-mediated facilitative uptake of [3H]-2-deoxy-D-glucose in human erythrocyte membranes
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 671.79, ALogP 5.25, HBA 8, HBD 1, PSA 123.71, QED 0.27
Compound (SMILES): C=CC(=O)NCc1cccc(Cn2c(=O)c(-c3ccccc3Cl)cc3cnc(NCCCCN(CC)CC)nc32)c1
InChIKey: BTTBOQKKUYVCIR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using 5-FAM-KKKKEEIYFFF-NH2 as substrate preincubated for 15 mins followed by peptide substrate addition measured after 3 hrs by caliper capillary electrophoresis method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 573.14, ALogP 5.5, HBA 7, HBD 2, PSA 92.15, QED 0.15
Compound (SMILES): COCCOc1ccc2/c(=N/O)cc(-c3cc4ccccc4cn3)oc2c1
InChIKey: HAUHCOWYHOWKQO-PTGBLXJZSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of recombinant human mGlu4 receptor expressed in HEK293 cells co-expressing Gi/Gq assessed as increase in glutamate-induced calcium flux preincubated for 10 mins followed by glutamate addition measured for 3 mins by Fluo4-AM dye based fluorescence assay
Measurement: EC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 362.39, ALogP 3.96, HBA 6, HBD 1, PSA 77.08, QED 0.33
Compound (SMILES): C[C@@H](N[C@H]1CCN(c2ccc(C(=O)NCCNC(CO)(CO)CO)cc2)C1)c1cccc2ccccc12
InChIKey: PEZGIIPBJJMUFY-QPPBQGQZSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Agonist activity at human CaSR expressed in HEK293 cells assessed as increase in intracellular calcium mobilization by fluo-4AM dye based FLIPR assay
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 506.65, ALogP 1.8, HBA 7, HBD 6, PSA 117.09, QED 0.21
Compound (SMILES): Nc1nc(N)c(Cl)c(N[C@H](c2nc3cccc(Cl)c3c(=O)n2-c2cc[nH]n2)C2CC2)n1
InChIKey: DFVUHSDKNGVARV-AWEZNQCLSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full length PI3K p110alpha/p85 alpha using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 1074 nM (pChEMBL 5.96999979019165)
Descriptors: MW 458.31, ALogP 2.93, HBA 9, HBD 4, PSA 153.42, QED 0.36
Compound (SMILES): Cc1cc([C@H]2CN(Cc3c(C)cccc3F)C[C@@H]2N(C)C)ccc1C(=O)NCCN(C)C
InChIKey: JQZYUQKJNFOBTE-NOZRDPDXSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of pyrrolidine inhibitor-based oregon-green probe binding to GST-tagged EED (unknown origin) after 1 hr by assay explorer integrated LanthaScreen TR-FRET assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 440.61, ALogP 3.26, HBA 4, HBD 1, PSA 38.82, QED 0.68
Compound (SMILES): Cc1c(-c2nnc(-c3cnn(-c4ccccc4)c3C)c3nocc23)cnn1-c1ccccc1
InChIKey: OKSHVLRZKYTEIZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate by colorimetric enzyme immune assay
Measurement: IC50 = 10110 nM (pChEMBL 5)
Descriptors: MW 433.48, ALogP 4.94, HBA 8, HBD 0, PSA 87.45, QED 0.39
Compound (SMILES): FC1(F)CCC(CNCCCCN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)CC1
InChIKey: AWKOHKZMMSJRFV-IZLXSDGUSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 in CCRF-CEM cells assessed as decrease in SDF-1alpha stimulated Ca2+ flux preincubated for 25 mins followed by SDF-1alpha addition measured for 90 secs by calcium dye-based fluorescence assay
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 496.69, ALogP 5.67, HBA 4, HBD 2, PSA 40.19, QED 0.42
Compound (SMILES): CC(C)c1ccc2cc(-c3nnn[nH]3)[nH]c2c1
InChIKey: NBFUFDBJJSHZBG-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-III (SINGLE PROTEIN), Homo sapiens
UniProt: P38919
Assay: Inhibition of MLN51-induced full length recombinant human N-terminal His6/SUMO-tagged eIF4A3 RNA dependent ATPase activity expressed in Escherichia coli BL21(DE3) using 60 ug/ml single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 227.27, ALogP 2.47, HBA 3, HBD 2, PSA 70.25, QED 0.71
Compound (SMILES): CC[C@H]1CN(C)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](O)C[C@H]1[C@@H]2C(=O)OC
InChIKey: GZTGPKOSHVZHKN-VONVPYQZSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human ABCB1 expressed in mouse L5178Y cells assessed as reduction in cell growth after 24 hrs by MTT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.47, ALogP 2.89, HBA 4, HBD 2, PSA 65.56, QED 0.81
Compound (SMILES): Cn1c(C(=O)Nc2ccccc2COc2ccc(N3CCNCC3)cc2)cc2sccc21
InChIKey: GIEPGPXCRBVTMH-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as substrate incubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 446.58, ALogP 4.48, HBA 6, HBD 2, PSA 58.53, QED 0.46
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCN(c3nsc4ccccc34)CC1)CCCC2Cl
InChIKey: PEIASVYGZCGDSL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5-HT1A receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: EC50 = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 444, ALogP 3.6, HBA 7, HBD 0, PSA 54.26, QED 0.58
Compound (SMILES): CCCCOc1cc(/C=C2\Oc3ccccc3C2=O)ccc1O
InChIKey: AUECCDDNJJIIJF-PDGQHHTCSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of recombinant GST-tagged DRAK2 (unknown origin) autophosphorylation after 2 hrs by ADP-glo assay
Measurement: IC50 = 29100 nM (pChEMBL 4.539999961853027)
Descriptors: MW 310.35, ALogP 4.19, HBA 4, HBD 1, PSA 55.76, QED 0.66
Compound (SMILES): O=C(Cc1ccc(NC(=O)CCCCNC(=O)c2ccc(F)cc2)cc1)NO
InChIKey: KRWSHSZURYBSFJ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of mouse ATX-beta using LPC 16:0 as substrate by Amplex Red PLD assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 387.41, ALogP 2.41, HBA 4, HBD 4, PSA 107.53, QED 0.3
Compound (SMILES): CS(=O)(=O)N1CCC(CC(O)c2cncnc2Nc2ccc(F)cc2)CC1
InChIKey: NEGPECKYOMCCBM-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in HEK293A cells using deoxycorticosterone as substrate pretreated for 1 hr followed by substrate addition measured after 1 hr by HTRF assay
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 394.47, ALogP 2.45, HBA 6, HBD 2, PSA 95.42, QED 0.78
Compound (SMILES): CC(=O)NC(C)c1ccc2sc(-c3ccc(Oc4cccc(OCC5CC5)c4)nc3)nc2c1
InChIKey: NSYATMNGKSZADV-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human ACC1 expressed in SF-9 cells preincubated for 60 mins followed by addition of substrate solution containing acetyl-CoA after 30 mins by measuring malonyl 13C3-CoA by RapidFire mass spectrometry
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 459.57, ALogP 6.14, HBA 6, HBD 1, PSA 73.34, QED 0.34
Compound (SMILES): CNC(=O)/C=C/c1ccc(C2(C)c3ccc(O)cc3CCN2c2ccc(F)cc2)cc1
InChIKey: OKYJZTJSOYPGON-LHHJGKSTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in human MCF7 cells assessed as inhibition of estrogen-induced transcription preincubated overnight followed by estrogen addition measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 416.5, ALogP 4.62, HBA 3, HBD 2, PSA 52.57, QED 0.61
Compound (SMILES): COc1ccc(Oc2ccc(N(Cc3ccccc3)S(=O)(=O)c3ccc(C#N)cc3)cc2)cc1
InChIKey: HDHBIWIYOCSZTB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human GRalpha expressed in HEK293 cells assessed as inhibition of dexamethasone-induced response after 24 hrs by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 470.55, ALogP 5.75, HBA 5, HBD 0, PSA 79.63, QED 0.33
Compound (SMILES): O=C(Nc1cccnc1)c1cc(-c2ccncc2)ccc1OCc1ccccc1
InChIKey: ITDTYXWDFABHAI-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 (unknown origin) by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 381.44, ALogP 4.97, HBA 4, HBD 1, PSA 64.11, QED 0.51
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: ZUJZDYCGJDKQJV-GNDHHEKASA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation after 2 hrs by AlphaScreen assay
Measurement: Kd = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 950.11, ALogP -1.11, HBA 10, HBD 10, PSA 297.35, QED 0.06
Compound (SMILES): Cn1cc(C2CCNCC2)c2ccc(Nc3ccc(F)c(F)c3)cc21
InChIKey: WVEVVUHCBHWRKY-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-pretreated amyloid beta (1 to 42 residues) (unknown origin) aggregation after 24 hrs by ThT fluorescence assay
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 341.41, ALogP 4.67, HBA 3, HBD 2, PSA 28.99, QED 0.72
Compound (SMILES): O=c1c(NCc2ccccn2)c(-c2ccc(N3CCOCC3)cc2)c1=O
InChIKey: PPDXHFIWMLVDEJ-UHFFFAOYSA-N
Target: ATP synthase (PROTEIN COMPLEX), Mycobacterium tuberculosis
UniProt: P9WPV3
Assay: Inhibition of Mycobacterium tuberculosis H37Rv ATP synthase by luminometer analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 349.39, ALogP 1.79, HBA 6, HBD 1, PSA 71.53, QED 0.71
Compound (SMILES): CCc1nc(N)cc(C)c1-c1ccc(F)c2c(C)c[nH]c12
InChIKey: UVMAOPOEIZASEP-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using 5-FAM/QXL 520 as substrate pretreated for 30 mins followed by substrate addition measured at 1 min interval for 15 mins by FRET assay
Measurement: IC50 = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 283.35, ALogP 4.13, HBA 2, HBD 2, PSA 54.7, QED 0.74
Compound (SMILES): CCc1onc(-c2ccc(Cl)cc2)c1COc1ccc(CCC(=O)O)c(C)c1C
InChIKey: IXBJBGLRQLYJSL-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 short splice variant expressed in HEK293 cells assessed as increase in intracellular calcium flux by Fluo-4 NW dye based FLIPR assay
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 413.9, ALogP 5.77, HBA 4, HBD 1, PSA 72.56, QED 0.51
Compound (SMILES): COc1ccccc1CNC(=O)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIKey: GLIXAUXHNMOWDS-UNMCSNQZSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P21146
Assay: Inhibition of bovine GRK2 S670A mutant after 5 mins in presence of ATP by phosphorimaging assay
Measurement: IC50 = 37700 nM (pChEMBL 4.420000076293945)
Descriptors: MW 492.55, ALogP 4.27, HBA 6, HBD 2, PSA 78.05, QED 0.49
Compound (SMILES): COc1ccc(NC(=O)c2cc(-c3ccc(/C=C4\C(=O)N(c5cccc(C(=O)O)c5)N=C4C)o3)ccc2Cl)cc1OC
InChIKey: NBUGPXVAWNDGEF-KQWNVCNZSA-N
Target: DNA repair protein complementing XP-A cells (SINGLE PROTEIN), Homo sapiens
UniProt: P23025
Assay: Inhibition of full length human XPA expressed in Sf9 cells assessed as reduction in interaction of XPA with 32P-labeled cisplatin-modified dsDNA by EMSA
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 586, ALogP 6.37, HBA 7, HBD 2, PSA 130.67, QED 0.23
Compound (SMILES): Cc1cccc(CNC(=O)n2c(N)nc3ccccc32)c1
InChIKey: TUZQFAZEGHTRNO-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human C-terminal His-tagged acid ceramidase variant 1 expressed in HEK293 cells using fluorogenic substrate Rbm-14-12 preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorogenic assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 280.33, ALogP 2.68, HBA 4, HBD 2, PSA 72.94, QED 0.76
Compound (SMILES): CCOc1cc(/C=C2\Oc3cc(OC)ccc3C2=O)ccc1O
InChIKey: NOGLEZQEVPFGIZ-MFOYZWKCSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of recombinant GST-tagged DRAK2 (unknown origin) autophosphorylation after 2 hrs by ADP-glo assay
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 312.32, ALogP 3.42, HBA 5, HBD 1, PSA 64.99, QED 0.88
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCCCN1Cc1ccccc1)C2
InChIKey: PHAIBLWZGRZXCU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 379.5, ALogP 4.5, HBA 4, HBD 0, PSA 38.77, QED 0.74
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(CC#Cc4ccccc4C(=O)OC)c3)nc2n(CCC)c1=O
InChIKey: NIBSGFHIBKOAGM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine A2B receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 474.52, ALogP 2.41, HBA 9, HBD 1, PSA 116.8, QED 0.32
Compound (SMILES): CC(C)C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: AILWKUPNVCRESD-HAFNJXNGSA-N
Target: Dedicator of cytokinesis protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92608
Assay: Inhibition of Rac1 binding to DOCK2 (unknown origin) by ELISA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 2176.57
Compound (SMILES): CN(C/C=C/c1ccccc1Cl)Cc1ccc2c(c1)OCCC2.Cl
InChIKey: DTCCPOGVGUZJHY-KQGICBIGSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 327.86, ALogP 4.81, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): [O-][S@@+](Cc1cccs1)[C@@H](c1ccccc1)c1ccc(Br)cc1
InChIKey: HPPPHPZJRWQZID-AVRDEDQJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of re-uptake of [3H]-dopamine at human DAT expressed in HEK293 cells preincubated for 5 mins followed by [3H]-dopamine addition measured after 1 min by liquid scintillation counting
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 391.36, ALogP 5.55, HBA 2, HBD 0, PSA 23.06, QED 0.52
Compound (SMILES): CN(C/C=C/c1ccc(C(F)(F)F)cc1F)Cc1cccc2cc[nH]c12.Cl
InChIKey: WADYOFITPNNVRK-ZIKNSQGESA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 = 48.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 362.37, ALogP 5.47, HBA 1, HBD 1, PSA 19.03, QED 0.6
Compound (SMILES): COc1ccccc1/C=C/C(=O)NC(=S)Nc1ccc(S(=O)(=O)N(Cc2ccc(CO)o2)c2ccccc2)cc1
InChIKey: WQCBYBHKQRCJPH-WOJGMQOQSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at beta-galactosidase enzyme fragment-fused GPR55 (unknown origin) expressed in CHOK1 cells assessed as increase in N-terminal deletion beta-galactosidase mutant-tagged beta arrestin recruitment measured for 1 sec by chemiluminescence based pathhunter assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 577.68, ALogP 4.7, HBA 7, HBD 3, PSA 121.11, QED 0.18
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)/C=C/c1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12
InChIKey: PLAFFYZSFZCCNM-OJWOGGGRSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of Xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 3 mins followed by substrate addition measured every 15 secs for 7 mins by spectrophotometry
Measurement: IC50 = 13480 nM (pChEMBL 4.869999885559082)
Descriptors: MW 489.48, ALogP 3.84, HBA 8, HBD 5, PSA 149.46, QED 0.15
Compound (SMILES): CCCn1c(=O)n(CC(=O)NC(C)(C)C)c(=O)c2cccc(C)c21
InChIKey: QUVSIOQKUJUWBB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor (unknown origin) expressed in CHO cells co-expressing G-alpha16 incubated for 24 hrs by fluo-4 AM dye based whole-cell calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.42, ALogP 1.8, HBA 5, HBD 1, PSA 73.1, QED 0.93
Compound (SMILES): O=C1CCc2cc3cc(c2N1)OCCCCO[C@H]1C[C@@H](CO)N(C1)c1cc(n2ncc(Cl)c2n1)N3
InChIKey: CWLCSZMPZYMVMY-IRXDYDNUSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of SMRT2 H1426W mutant peptide binding to N-terminal His6-tagged human BCL6 BTB domain C8Q/C67R/C84N mutant expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by SMRT2 H1426W mutant peptide addition measured after 60 mins by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 498.97, ALogP 3.14, HBA 9, HBD 3, PSA 113.25, QED 0.47
Compound (SMILES): CC(C)COc1cc(C(C)(C)C)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: LWFAOBSVSIMQKQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin induced calcium influx pretreated for 6 mins followed by capsaicin addition by Fluo-4/Pluronic F127 probe based FLIPR method
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 478.63, ALogP 4.95, HBA 4, HBD 2, PSA 84.5, QED 0.53
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCC3CCCCC3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N2)C(=O)CCSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: OMNKGCMYRVQDAN-WDMUSLQMSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measured every min for 30 mins
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 2162.7
Compound (SMILES): CC1(C)OB(c2cc(Cl)ccc2NC(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)nc2)OC1(C)C
InChIKey: XTPIQWRZZPANDD-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of recombinant human HSL expressed in baculovirus infected sf9 cells using PNPB as substrate after 5 mins by spectrophotometric method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 518.73
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)cc2OCC(C)(C)O)c1
InChIKey: GFXRLPSLUXFFQT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6-tagged BRD4 BD1-BD2 (57 to 550 residues) expressed in EScherichia coli BL21(DE3) after 1 hr by Alexa-647-conjugated probe based TR-FRET assay
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 508.54, ALogP 4.03, HBA 7, HBD 2, PSA 106.86, QED 0.45
Compound (SMILES): NC(=O)c1cccc(NC(=O)/C=C\C(=O)N2CCC(c3ccccc3)CC2)c1
InChIKey: WDJAWISJNZICTM-KTKRTIGZSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of recombinant human His6-tagged PARP14 catalytic/WWE domain (1459 to 1801 residues) expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 377.44, ALogP 2.69, HBA 3, HBD 2, PSA 92.5, QED 0.78
Compound (SMILES): COc1ccccc1CN/C(=N/C#N)NCC12CC3CC(CC(C3)C1)C2
InChIKey: SQIYLIDQJIZDBX-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced YO-PRO-1 Iodide uptake measured every 30 secs for 1 hr by fluorescence assay
Measurement: IC50 = 562 nM (pChEMBL 6.25)
Descriptors: MW 352.48, ALogP 3.43, HBA 3, HBD 2, PSA 69.44, QED 0.48
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)CCl
InChIKey: AQMZLTSZUZULMG-MOZAHYIHSA-N
Target: Threonine aspartase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6P5
Assay: Inhibition of recombinant Taspase1 (unknown origin) using [35S]-methionine labeled human MLL1 (2400-2900 residues) as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by SDS-PAGE based autoradiography
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 649.14, ALogP -1.94, HBA 9, HBD 8, PSA 263.19, QED 0.06
Compound (SMILES): Cc1cnc2c(C(=O)NC(C)c3ccccc3)cnn2c1
InChIKey: NWEHAJQUFMJMAZ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of full length recombinant human His-tagged PDE2A3 expressed in fall armyworm Sf9 cells using [3H]cGMP as substrate preincubated for 30 mins followed by substrate addition after 60 mins by scintillation proximity assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 280.33, ALogP 2.53, HBA 4, HBD 1, PSA 59.29, QED 0.8
Compound (SMILES): CCC(=O)Nc1ccc(OC)c(Nc2cc(-c3cnc(SC)[nH]3)ccn2)c1
InChIKey: WTNGOBFGOVXAFX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-fused EGFR L858R mutant (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 30 mins followed by substrate addition measured after 15 mins by HTFR assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 383.48, ALogP 4.29, HBA 6, HBD 3, PSA 91.93, QED 0.53
Compound (SMILES): COc1ccccc1CNC[C@@H]1C[C@H]1c1cc(F)ccc1OC.Cl
InChIKey: KNTRIIJGIFKPED-KUARMEPBSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5-HT2B receptor expressed in Flp-IN HEK293 cells assessed as induction of calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 315.39, ALogP 3.74, HBA 3, HBD 1, PSA 30.49, QED 0.84
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)Nc2ccc(F)cc2)c1
InChIKey: KCBOHEHMSVXCST-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 309.32, ALogP 2.12, HBA 3, HBD 3, PSA 101.29, QED 0.81
Compound (SMILES): C#CC[C@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: QCPJTEUURKCRNT-BHIFYINESA-N
Target: Interleukin-1 receptor antagonist protein (SINGLE PROTEIN), Homo sapiens
UniProt: P18510
Assay: Inhibition of human IRAP using L-leucine 7-amido-4-methyl coumarin substrate by microplate fluorescence reader based assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 455.5, ALogP 2.03, HBA 4, HBD 4, PSA 135.51, QED 0.29
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)C(C)C
InChIKey: VYRFPCYSHQMHQG-HXPFDGPUSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1 receptor expressed in HEK293 cells assessed as cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 0.0222 nM (pChEMBL 10.649999618530273)
Descriptors: MW 4174.55
Compound (SMILES): O=c1[nH]ccc2cc(F)c(NS(=O)(=O)c3ccc(N4CCC[C@@H](O)C4)s3)cc12
InChIKey: VUWDOEHVLVUCCY-GFCCVEGCSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Inhibition of human full length N-terminal His-tagged AICARFT expressed in Escherichia coli BL21 (DE3) using ZMP/10-formyltetrahydrofolate as substrate assessed as decrease in IMP levels after 1 hr by mass spectrometric method
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 423.49, ALogP 2.49, HBA 6, HBD 3, PSA 102.5, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(N)nc1
InChIKey: AJXWCTVGYPEXMG-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT D816H mutant (unknown origin) using biotinylated poly-Glu-Tyr as substrate preincubated for 30 mins followed by substrate addition in presence of ATP by TR-FRET assay
Measurement: IC50 = 42.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 508.55, ALogP 3.79, HBA 6, HBD 2, PSA 87.38, QED 0.52
Compound (SMILES): CN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2cccc(F)c2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(N)=O
InChIKey: YSSWAGJEBJHLNP-WUXKFAKNSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]SDF-1alpha from ACKR3 (unknown origin) expressed in CHO cells after 1 hr by scintillation counting method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 786.91, ALogP 0.76, HBA 7, HBD 8, PSA 244.94, QED 0.07
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(CC4CC(=O)N(c5ccc(C)cc5)C4)c3)nc2n(CCC)c1=O
InChIKey: GXBXMDRVXCNNIC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine receptor A2b expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 489.58, ALogP 2.93, HBA 8, HBD 1, PSA 110.81, QED 0.41
Compound (SMILES): CO/N=C(/C(=O)OC)c1ccccc1COc1cccc(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIKey: GHMFFXDUMGFNFN-GZZLJNBRSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha (unknown origin) transcriptional activity expressed in human HCT116 cells by HRE luciferase reporter gene assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 541.44, ALogP 6.41, HBA 6, HBD 0, PSA 66.35, QED 0.14
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(C(=O)C1CCN(Cc3ccccc3)CC1)C2
InChIKey: JJAVLPAZLCHENW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 393.48, ALogP 3.54, HBA 5, HBD 0, PSA 55.84, QED 0.7
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N(C)[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: WQIHSOXKRYCWEW-RMGWGXNZSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R LBD expressed in HEK293 cell membranes incubated for 16 to 23 hrs in dark by scintillation proximity assay
Measurement: Ki = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 1681.03
Compound (SMILES): Cc1cncc(-c2cc(Nc3nn(C)cc3C)nc3[nH]cc(C#N)c23)c1
InChIKey: NALYLVDIOYIJLQ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type recombinant human GST-tagged LRRK2 (970 to 2527 residues) expressed in baculovirus using fluorescein-LRRKtide as substrate after 2 hrs by TR-FRET assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 343.39, ALogP 3.59, HBA 6, HBD 2, PSA 95.21, QED 0.59
Compound (SMILES): Fc1cccc2[nH]cc(Cc3c[nH]c4cccc(F)c34)c12
InChIKey: CBEURMZFFRNCJY-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Positive allosteric modulation of recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 assessed as increase in [3H]PSB-1584 binding measured after 6 hrs by scintillation counting method
Measurement: EC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 282.29, ALogP 4.52, HBA 0, HBD 2, PSA 31.58, QED 0.54
Compound (SMILES): CCCCCn1nc(C(=O)N[C@H](C(N)=O)C(C)C)c2ccccc21
InChIKey: GIMHPAQOAAZSHS-HNNXBMFYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in mouse AtT-20 cells co expressing GIRK by FLIPR assay
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 330.43, ALogP 2.47, HBA 4, HBD 2, PSA 90.01, QED 0.73
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3ccc(F)c(F)c3)c(Cc3ccccc3)c2O)n1
InChIKey: UAORNNHBLHFXKG-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 413.41, ALogP 4.27, HBA 6, HBD 2, PSA 88.24, QED 0.51
Compound (SMILES): C=CC(C)(C)c1cc(C2CC(=O)c3c(O)cc(O)c(CC=C(C)C)c3O2)c(OC)cc1O
InChIKey: YIMXACQKSLBLPF-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Mus musculus
UniProt: P11344
Assay: Inhibition of tyrosinase in mouse B16 cells assessed as reduction in melanin production measured after 24 hrs
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 438.52, ALogP 5.49, HBA 6, HBD 3, PSA 96.22, QED 0.52
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NC(=S)NCc2ccc3c(c2)OCO3)cc1
InChIKey: MDFBVGXNRBSHEJ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human recombinant NAMPT using NAM as substrate preincubated for 5 mins followed by substrate addition measured after 15 mins by fluorescence assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 420.49, ALogP 3.74, HBA 5, HBD 4, PSA 97.64, QED 0.37
Compound (SMILES): Cc1cc(S)c2ncccc2c1
InChIKey: IQQAHBLSCRCHCB-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: Inhibition of 26S proteasome regulatory subunit RPN11 deubiquitinating activity in human erythrocytes using Ub4-pepOG protein substrate preincubated for 1 hr followed by substrate addition measured after 80 mins by fluorescence polarization assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 175.26, ALogP 2.83, HBA 2, HBD 1, PSA 12.89, QED 0.61
Compound (SMILES): CC[C@@H]1C(=O)N(c2ccc(C#N)c(Cl)c2)[C@@H](C)[C@H]1O
InChIKey: MQPXRIWINZNRBY-LJUAHTATSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from human AR after 3 hrs
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 278.74, ALogP 2.33, HBA 3, HBD 1, PSA 64.33, QED 0.9
Compound (SMILES): CCNc1cc(N2CCN(C(=O)c3cccs3)CC2)ccc1[N+](=O)[O-]
InChIKey: JHMRNFMPRPPTNZ-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human dCTPase 1
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 360.44, ALogP 3.05, HBA 6, HBD 1, PSA 78.72, QED 0.65