lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCCCC3)cc2F)c1.O=CO
InChIKey: RZGSZYZCGOXUOP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of GST-tagged PI3Kgamma PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 541.65, ALogP 3.91, HBA 8, HBD 1, PSA 96.89, QED 0.46
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccc(CC4CCCCC4)c(C#N)c3)c(C(F)(F)F)c2)cc1
InChIKey: WSGSDRXCOFGDEP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-biphenyl]-4-yl)methyl)benzenesulfonamide-induced co-activator SRC1 peptide recruitment after 1 hr by FRET based LANCE assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 568.66, ALogP 7.34, HBA 4, HBD 1, PSA 87.03, QED 0.31
Compound (SMILES): C[C@@H](C(=O)Nc1ccc(C(=O)Nc2ccc(F)cc2N)cc1)c1ccccc1
InChIKey: SCZTZKHHRWDIJY-CQSZACIVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 377.42, ALogP 4.4, HBA 3, HBD 3, PSA 84.22, QED 0.58
Compound (SMILES): Cc1cnc(Nc2cc(N3C[C@@H]4C[C@H]3CN4C)cc(S(C)(=O)=O)c2)nc1Nc1cccc(CO)c1
InChIKey: KUZUPVUVVWWZFK-VXKWHMMOSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of cytoplasmic recombinant human GST-tagged JAK1 (886 to 1154 residues) expressed in insect cells using FITC-C6-KKHTDDGYMPMSPGVA-NH as substrate after 10 mins by caliper assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 494.62, ALogP 3.06, HBA 9, HBD 3, PSA 110.69, QED 0.46
Compound (SMILES): C=C1[C@@H](O)CC[C@]2(C)C3=C4[C@@H](C[C@@H]12)C(=O)CC[C@H]([C@H](C)CC[C@@H](C)C(C)C)[C@@]4(C)CC3
InChIKey: QKIDAKSZXWINRJ-ZGQXDLOVSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of human p300 expressed in Escherichia coli incubated for 15 mins followed by [3H]acetyl-CoA/histone addition
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 426.69, ALogP 7.12, HBA 2, HBD 1, PSA 37.3, QED 0.47
Compound (SMILES): Cc1ccc(CNC(=O)c2cccc(C(C)Oc3cccnc3Nc3cnn(CC(C)(C)O)c3)c2)cc1
InChIKey: UDVVIOLBGGQWRQ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human GST-tagged ALK expressed in baculovirus expression system by Z'LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 499.62, ALogP 5.17, HBA 7, HBD 3, PSA 101.3, QED 0.28
Compound (SMILES): Cc1ccc(NC(=S)N/N=C/c2ccc(-n3nc4c(c3C)N(C)S(=O)(=O)c3ccccc3-4)cc2)c(C)c1
InChIKey: LBLJTPJLPKXQTF-LQKURTRISA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA pre-incubated for 10 mins before p-tyramine substrate addition and measured after 10 mins by amplex red reagent-based microplate fluorescence reader analysis
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 530.68, ALogP 4.92, HBA 6, HBD 2, PSA 91.62, QED 0.22
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2cccc(COc3cccc(NC(=O)C4CCCN4C(=O)OC(C)(C)C)c3)c2)n1
InChIKey: IXDQYYGWDKFORP-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant His-tagged SIRT2 (56 to 356 residues) (unknown origin) expressed in Escherichia coli Transetta(DE3) using AcIQF as substrate preincubated for 30 mins followed by substrate and NAD+ addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 591.73, ALogP 5.74, HBA 8, HBD 2, PSA 122.75, QED 0.24
Compound (SMILES): CC(C)=C/C=C\[C@H](C)[C@H]1CC[C@]2(C)C[C@H]3[C@H](C(=O)C[C@@]3(C)O)/C(C=O)=C\C[C@@H]12
InChIKey: TXEVVAPERSDMTN-KAKRINCYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis H37Ra PTPB expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate preincubated for 10 mins followed by substrate addition and measured for 5 mins by spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 384.56, ALogP 5.05, HBA 3, HBD 1, PSA 54.37, QED 0.54
Compound (SMILES): COCOc1ccc(COc2coc3cccc(CC4CCCCC4)c3c2=O)cc1
InChIKey: JJXAHVWTXZWAEF-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of mouse IL-5-induced cell proliferation in mouse Y16 cells after 48 hrs by WST-1 assay relative to control
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 408.49, ALogP 5.48, HBA 5, HBD 0, PSA 57.9, QED 0.46
Compound (SMILES): CC(C)[C@@H]1NC(=O)C/C=C/c2cc3cc(ccc3cn2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O
InChIKey: MGYHGMOTCTUOQS-NGJNAYBBSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of Cy5-labeled cyclosporin A binding to full length recombinant human N-terminal His8-tagged Cyclophilin A (1 to 169 residues) expressed in Escherichia coli BL21(DE3) after 30 mins by TR-FRET assay
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 521.62, ALogP 2.4, HBA 7, HBD 3, PSA 129.73, QED 0.49
Compound (SMILES): COc1nc(Br)cnc1NS(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: ZFPLJZKWRIHEGH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at recombinant human CCR4 expressed in CHO-K1 cells assessed as inhibition of CCL22 induced Ca2+ mobilization after 2 hrs by FMAT based fluorescence assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 413.08, ALogP 3.36, HBA 5, HBD 1, PSA 81.18, QED 0.83
Compound (SMILES): O=c1[nH]c2c(c(=O)n1O)C1CCCC1S2
InChIKey: HRMQTAAOXHNQAX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNH activity of recombinant HIV1 reverse transcriptase RNase H assessed as reduction in internal cleavage of RNA strand using RNA/DNA duplex substrate HTS-1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 226.26, ALogP 0.52, HBA 5, HBD 2, PSA 75.09, QED 0.5
Compound (SMILES): CNc1nc(C)c2cc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4F)c3)cc(O[C@H]3CCOC3)c2n1
InChIKey: DVLVYFPEVHXTKT-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate by Kinase-Glo assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 557.58, ALogP 4.3, HBA 9, HBD 2, PSA 124.56, QED 0.33
Compound (SMILES): O=C(Nc1cccc(-c2ccc3c(=O)[nH]cnc3c2)c1)Nc1cccc(C(F)(F)F)c1
InChIKey: PVDAPPDAOSGYOY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 424.38, ALogP 5.25, HBA 3, HBD 3, PSA 86.88, QED 0.42
Compound (SMILES): O=c1c(OCCCO)c(C2CCCCC2)oc2cccc(CC3CCCCC3)c12
InChIKey: ZGHSUMXNDZNHKB-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of mouse IL-5-induced cell proliferation in mouse Y16 cells after 48 hrs by WST-1 assay relative to control
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 398.54, ALogP 5.72, HBA 4, HBD 1, PSA 59.67, QED 0.61
Compound (SMILES): Cc1nnn2c1-c1ccccc1N(Cc1ccccc1)CC2
InChIKey: XKWOLCQKCURZAH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of human His-tagged Brd2 bromodomain 1 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
Measurement: IC50 > 999 nM (pChEMBL 6)
Descriptors: MW 290.37, ALogP 3.27, HBA 4, HBD 0, PSA 33.95, QED 0.73
Compound (SMILES): Cc1ccc2nc(N3CCCc4ccc(F)cc4C3)cc(NCC3CCCCN3)c2c1
InChIKey: QPQVDWJAVLAHGC-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV Long fusion protein assessed as protection against virus induced cytopathic effect in infected human Hep2 cells after 5 days by CCK8 assay
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 418.56, ALogP 5.19, HBA 4, HBD 2, PSA 40.19, QED 0.61
Compound (SMILES): COc1ccc(/C=N/NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2Cc2ccccc2)cc1
InChIKey: XUGOTIGSHVDDLC-MFKUBSTISA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of MAO-A inhibitor clorgyline by Amplex red dye-based fluorescence assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 463.52, ALogP 3.28, HBA 6, HBD 2, PSA 108.3, QED 0.43
Compound (SMILES): C=C(C)C(O)CC/C(C)=C/Cc1c(O)cc2c(c1O)C(=O)C[C@@H](c1cc(O)c(OC)c(O)c1)O2
InChIKey: JJARSASYHUWLHQ-YDRIMULJSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using MeOSuc-AAPV-pNA as substrate measured after 30 mins by spectrometric method
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 470.52, ALogP 4.43, HBA 8, HBD 5, PSA 136.68, QED 0.36
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)cc(F)c1F)N1CCN(C(=O)N2CCOCC2)CC1
InChIKey: SDZQDINMTRCCNB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) by ELISA
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 497.5, ALogP 2, HBA 5, HBD 1, PSA 98.84, QED 0.6
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)NCCOCCOCCNC(=O)NCC(=O)O)CC1
InChIKey: GKRUEIOMTZOPQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR113808 from serotonin 5-HT4 receptor in Dunkin-Hartley guinea pigs striatal nuclei membranes incubated for 2 hrs by liquid scintillation counting
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 603.07, ALogP 0.27, HBA 10, HBD 6, PSA 202.81, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]2Cc3ccccc3CN2C(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: VZMUOPATSIPHNP-GCXHJFECSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of CXCL12-induced receptor activation
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 725.85, ALogP -0.55, HBA 7, HBD 10, PSA 260.51, QED 0.07
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2ccc(Oc3cccc(O)c3)cc2)cc1
InChIKey: RLCSPFWDFORDJV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Antagonist activity at AR in mouse SC3 cells assessed as inhibition of DHT-induced cell proliferation after 3 days by CCK8 assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 348.4, ALogP 4.5, HBA 4, HBD 2, PSA 61.8, QED 0.71
Compound (SMILES): c1ccc2c(c1)CN[C@@H](CN(CCCN1CCNCC1)[C@H]1CCCc3cccnc31)C2
InChIKey: SPZGRPOIKPGRQR-RPBOFIJWSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDS1alpha-induced calcium flux pretreated for 25 mins followed by SDS1alpha addition measured for 90 secs by calcium-dye based assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 419.62, ALogP 2.77, HBA 5, HBD 2, PSA 43.43, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(C2=NCCN2c2cncnc2)cc1
InChIKey: PSAFEDGVCMAJKK-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 303.35, ALogP 0.39, HBA 6, HBD 1, PSA 101.54, QED 0.88
Compound (SMILES): O=C(Oc1ccccc1)N1CCC(CCCCn2ccc3ccccc32)CC1
InChIKey: LLJHJYLSNNXLEO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain microsomes assessed as reduction in enzyme-mediated 4-pyren-1-ylbutanoic acid release using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate incubated fro 60 mins by reversed phase HPLC method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 376.5, ALogP 5.72, HBA 3, HBD 0, PSA 34.47, QED 0.52
Compound (SMILES): CC(C)c1noc(OCC(=O)NCc2ccc3c(c2)OCO3)n1
InChIKey: UKUTUQOZOJTEPA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at Adenosine receptor subtype 2B in human RBC assessed as change in erythrocyte morphology incubated for 3 hrs with occasional gentle stirring for every 30 min measured for every 12 hrs by microscopic analysis
Measurement: EC50 = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 319.32, ALogP 1.62, HBA 7, HBD 1, PSA 95.71, QED 0.86
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CC(N)c3cc(Cl)cc(Cl)c3)c2=O)c1F
InChIKey: MTOKNIYUQGMDCP-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cells after 1 hr by microbeta scintillation counting method
Measurement: IC50 = 1.21 nM (pChEMBL 8.920000076293945)
Descriptors: MW 564.39, ALogP 5.47, HBA 6, HBD 1, PSA 79.25, QED 0.32
Compound (SMILES): NC1CCCC(C(=O)Nc2ccc3[nH]nc(Nc4cccc5ccccc45)c3c2)C1
InChIKey: WKHKPYJZGLRMEQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ATG13 binding to full-length ULK1 (unknown origin) expressed in HEK293T cells preincubated for 15 mins followed by human C-terminal FLAG-tagged ATG13 addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 399.5, ALogP 4.92, HBA 4, HBD 4, PSA 95.83, QED 0.39
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: GNKMNASYNTZEBV-HLVNXAMPSA-N
Target: Trypsin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35030
Assay: Competitive inhibition of recombinant human mesotrypsin using Z-GPR-MCA as substrate measured every 30 secs for 10 mins
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 1651.94
Compound (SMILES): COc1cc(-c2nc(CN3CCN(C)CC3)cs2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: KHNKMLQHLHWWSI-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK cytoplasmic domain (1058 to 1620 residues) expressed in baculovirus expression system using peptide substrate after 1 hr by mobility shift assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 628.22, ALogP 5.68, HBA 11, HBD 2, PSA 112.58, QED 0.23
Compound (SMILES): CCCOc1ccc(-c2cc(OCCN3CCCCCC3)c3ccc(OC)cc3n2)cc1
InChIKey: SYYBFXZADKVYHS-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA in Staphylococcus aureus SA-1199B expressing GrlA A116E mutant assessed as reduction in EtBr efflux incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 434.58, ALogP 5.95, HBA 5, HBD 0, PSA 43.82, QED 0.42
Compound (SMILES): CC(=O)n1cc(C(=O)Nc2cc(C(=O)O)cc(-c3cncc(C)c3)c2)c2ccccc21
InChIKey: GLKUMUZRAVNPFR-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of biotinylated-H4KAc4 binding to human His6-tagged CBP (R1081 to G1197 residues) expressed in Escherichia coli BL21(DE3) after 2.5 hrs by luminescence-based AlphaScreen assay
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 413.43, ALogP 4.62, HBA 5, HBD 2, PSA 101.29, QED 0.51
Compound (SMILES): Cn1c(-c2ccccc2)nc2c(NC3CCCCC3)ncnc21
InChIKey: YWKGGDFEAFOYPA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from recombinant human adenosine A3 receptor transfected in CHO cell membranes after 3 hrs by microbeta scintillation counting analysis
Measurement: Ki = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 307.4, ALogP 3.77, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): C#CC[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)[C@H](Cc4c[nH]c5ccc(Br)cc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: KIIZVCWLLOZRPV-KXNDJFJVSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells at holding potential of -125 mV after 10 mins by patchxpress-based electrophysiology assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 3801.32
Compound (SMILES): CCCOc1ccc(-c2cc(OCCN3CCCCC3)c3cc(OCCN(CC)CC)ccc3n2)cc1
InChIKey: KXWGMYZIXDSZNE-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of Staphylococcus aureus SA-1199B NorA assessed as reduction in EtBr efflux measured over 5 mins by fluorescence assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 505.7, ALogP 6.28, HBA 6, HBD 0, PSA 47.06, QED 0.26
Compound (SMILES): CCCCCCCCCCCC(N)(OP(=O)(O)O)OP(=O)(O)O
InChIKey: JZLJUEBEXGYBJS-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of acid sphingomyelinase in human HuH7 cell lysate using NBD-sphingomyelin as substrate after 30 mins by TLC based fluorescence assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 377.31, ALogP 2.74, HBA 5, HBD 5, PSA 159.54, QED 0.17
Compound (SMILES): N=c1oc2ccccc2cc1C(=O)Nc1cc(Br)ccc1NCc1cn(Cc2ccc(Cl)c(Cl)c2)nn1
InChIKey: YJQUMCNRFCDDQJ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 (1 to 460 residues) expressed in baculovirus infected insect cells using Rh-EVNLDAEFK-Quencher as substrate incubated under dark condition for 90 mins by FRET assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 598.29, ALogP 6.49, HBA 7, HBD 3, PSA 108.83, QED 0.2
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cc(C#N)cnc3OCC(F)(F)F)cs2)cc1
InChIKey: WRBTZUDQYOBYPO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H]-2-(4-(ethylsulfonyl)phenyl)-N-(4-(2-(methoxymethyl)phenyl)thiophen-2-yl)acetamide from purified N-(HN)6-GST-TCS-human RORgammat (258 to 518 residues) incubated for 16 hrs by scintillation proximity assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 509.53, ALogP 4.6, HBA 7, HBD 1, PSA 109.15, QED 0.48
Compound (SMILES): O=C(O)CCc1ccc(OCc2c(-c3ccc(Cl)cc3)nsc2C(F)(F)F)c(F)c1F
InChIKey: GHESPUUKWIHGEN-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 incubated for 30 mins measured for 300 secs at 1 sec interval by Fluo-4 NW dye based FLIPR assay
Measurement: EC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 477.84, ALogP 6.36, HBA 4, HBD 1, PSA 59.42, QED 0.4
Compound (SMILES): O=S(=O)(NCCc1c(C(c2ccc(F)cc2)c2[nH]c3ccccc3c2CCNS(=O)(=O)c2ccc(C(F)(F)F)cc2)[nH]c2ccccc12)c1ccc(C(F)(F)F)cc1
InChIKey: MTBMZNQRLNAMHG-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin) using O-benzyl fluorescein benzyl ester as substrate in presence of NADPH-generating system by fluorescence assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 842.86, ALogP 9.05, HBA 4, HBD 4, PSA 123.92, QED 0.09
Compound (SMILES): Cc1nn(-c2ccccc2)c(Oc2ccc(-c3nc4cc([N+](=O)[O-])ccc4[nH]3)cc2)c1/C=N/Nc1ccc([N+](=O)[O-])cc1
InChIKey: GSPRJOUPYFHVOE-FDAWAROLSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of Chk2 (unknown origin) by spectrophotometric analysis
Measurement: IC50 = 31.82 nM (pChEMBL 7.5)
Descriptors: MW 574.56, ALogP 6.78, HBA 10, HBD 2, PSA 166.4, QED 0.11
Compound (SMILES): CC(=O)N1CCC(Nc2ccc(-c3n[nH]c4c3CN(S(=O)(=O)c3cccc5cccnc35)CC4)cc2)CC1
InChIKey: RADROUVZUXHTJN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human GST-tagged c-MET preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by Hot-SpotSM kinase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 530.65, ALogP 3.79, HBA 6, HBD 2, PSA 111.29, QED 0.41
Compound (SMILES): O=S(=O)(Nc1ccc(C2(O)CSC(=S)N2Cc2cccnc2)cc1)c1ccccc1F
InChIKey: QGRVDXPNFMTVDU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of N-terminal His -tagged human PKM2 expressed in Escherichia coli BL21 using PEP as substrate measured at 30 secs intervals for between 3 and 6 mins by fluorescent pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: AC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 475.59, ALogP 3.7, HBA 6, HBD 2, PSA 82.53, QED 0.53
Compound (SMILES): O=C(O)CC(NC(=O)c1c(Cl)cccc1Cl)c1ccccc1
InChIKey: KVJKFGONBUUATD-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of eEF2K (unknown origin) using peptide MH-1 as substrate after 2 hrs by ADP-Glo luminescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 338.19, ALogP 3.94, HBA 2, HBD 2, PSA 66.4, QED 0.87
Compound (SMILES): NCCNc1cc(N2CCCc3ccccc3C2)nc2ccc(F)cc12
InChIKey: PTOFOEAOIMGJBO-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV Long fusion protein assessed as protection against virus induced cytopathic effect in infected human Hep2 cells after 5 days by CCK8 assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 350.44, ALogP 3.7, HBA 4, HBD 2, PSA 54.18, QED 0.75
Compound (SMILES): Nc1nc(NCc2cccnc2)nc2sc(-c3ccco3)nc12
InChIKey: UFMNYHKCNGBYQL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 324.37, ALogP 2.94, HBA 8, HBD 2, PSA 102.75, QED 0.59
Compound (SMILES): COc1ccc(C(=O)CCc2cc[n+](Cc3ccc(Cl)cc3)cc2C#N)cc1OC.[Br-]
InChIKey: DDRMAKGXWINMDC-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.9, ALogP 4.38, HBA 4, HBD 0, PSA 63.2, QED 0.4
Compound (SMILES): O=S(=O)(c1cc(F)c(O)c2ncccc12)C1CCCC1
InChIKey: IVFUTUMPNJJQAQ-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of c-terminal hexa-His tagged human MB-COMT expressed in HEK293 cell membrane homogenate using norepinephrine as substrate after 1 hr in presence of SAM by MTase glo methyltransferase assay
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 295.34, ALogP 2.8, HBA 4, HBD 1, PSA 67.26, QED 0.92
Compound (SMILES): N#Cc1ccc(Cn2cc(C(=O)c3cn(Cc4ccc([N+](=O)[O-])cc4)nn3)nn2)cc1
InChIKey: QTFYDCOLSFWMMT-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using N-Cbz-Glu(gamma-p-nitrophenylester)Gly (AL5) substrate measured over 10 mins by UV-visible spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.39, ALogP 1.98, HBA 10, HBD 0, PSA 145.42, QED 0.25
Compound (SMILES): Cc1ccc(S(=O)(=O)C/C(=N\Nc2ccc(S(N)(=O)=O)cc2)c2ccc(F)cc2)cc1
InChIKey: LANXETOTUSCQCK-NJNXFGOHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow assay
Measurement: Ki = 671.8 nM (pChEMBL 6.170000076293945)
Descriptors: MW 461.54, ALogP 3.07, HBA 6, HBD 2, PSA 118.69, QED 0.41
Compound (SMILES): C[C@H](CCn1oc(=O)[nH]c1=O)[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: GYIFKHHUMQDLGP-YVUDBTGTSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR assessed as recruitment of SRC1 peptide by TR-FRET assay
Measurement: EC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 448.6, ALogP 3.15, HBA 6, HBD 3, PSA 108.46, QED 0.66
Compound (SMILES): CC(C(=O)NCc1cccnc1)c1ccc(Nc2ccnc(C(F)(F)F)c2)cc1
InChIKey: IILNGWWUALFPNL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH using [3H]AEA as substrate after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 400.4, ALogP 4.66, HBA 4, HBD 2, PSA 66.91, QED 0.63
Compound (SMILES): CCOc1ccc(Oc2ccc(-c3cnc(-c4ccc(O)c(O)c4)o3)cc2)cc1
InChIKey: KGEKACTXIXWSBU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant GST-tagged PTP1B catalytic domain (1 to 321 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using pNPP as substrate after 30 mins by spectrophotometer
Measurement: IC50 = 20820 nM (pChEMBL 4.679999828338623)
Descriptors: MW 389.41, ALogP 5.61, HBA 6, HBD 2, PSA 84.95, QED 0.42
Compound (SMILES): CS(=O)(=O)CCCn1c(Cn2cc(S(C)(=O)=O)c3ccncc32)nc2cc(Cl)ccc21
InChIKey: VBMZSHRZABCDIN-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of Respiratory syncytial virus Long fusion glycoprotein infected in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 4 days by spectrophotometric analysis
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 481, ALogP 2.93, HBA 8, HBD 0, PSA 103.92, QED 0.4
Compound (SMILES): CC(C)(C)/C=C(/C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: BRHJRWOQJXUVRF-CSMMYAOASA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 521.63, ALogP 5.53, HBA 8, HBD 1, PSA 122.95, QED 0.27
Compound (SMILES): Brc1ccc(COc2cccc(Br)c2)cc1
InChIKey: BFEDFUUFQQVEMJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB incubated for 15 mins using p-tyramine substrate by Amplex red reagent based fluorescence assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 342.03, ALogP 4.79, HBA 1, HBD 0, PSA 9.23, QED 0.78
Compound (SMILES): C[C@@H]1CN(CC(=O)N2CC(C)(C)c3[nH]c(=O)c(Cc4ccc(F)cc4)cc32)[C@@H](CN2[C@H](C)COC[C@H]2C)CN1
InChIKey: UTMCMXIOJGWCTJ-QTDDQOEGSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Induction of intracellular cIAP1 degradation in human MDA-MB-231 cells after 2 hrs
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 539.7, ALogP 2.5, HBA 6, HBD 2, PSA 80.91, QED 0.59
Compound (SMILES): CN(C)[C@H]1C[C@@]23CC[C@@]4(O2)C(=CC[C@@]2(C)C4CC[C@@H]2c2ccc4ccncc4c2)C=C3[C@@H](O)[C@@H]1O
InChIKey: KSGZCKSNTAJOJS-VNZAVYPRSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 472.63, ALogP 4.35, HBA 5, HBD 2, PSA 65.82, QED 0.68
Compound (SMILES): CN(C[C@H]1Cc2c(cccc2N2CCN(c3ncccn3)CC2)CN1)[C@H]1CCCc2cccnc21
InChIKey: SBWDNXAOTCMVAA-BVAGGSTKSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins followed by SDF-1alpha stimulation and measured for 90 secs by calcium flux assay
Measurement: IC50 = 30.7 nM (pChEMBL 7.510000228881836)
Descriptors: MW 469.64, ALogP 3.22, HBA 7, HBD 1, PSA 60.42, QED 0.62
Compound (SMILES): O=C(C1CCCCC1)N1CC2C3C=CC(C4C=CC43)C2C1
InChIKey: LVTKLLSDGMROJF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human liver microsomes using [3H]cortisone as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by scintillation proximity assay
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 283.42, ALogP 3.26, HBA 1, HBD 0, PSA 20.31, QED 0.68
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NC(=O)CCCCCn4cc(CN5CCN(c6nc(N7CCOCC7)nc(-n7c(C(F)F)nc8ccccc87)n6)CC5)nn4)c3C2=O)C(=O)N1
InChIKey: SIFHOQAJZBNJLQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate after 1 hr by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 866.89, ALogP 2.5, HBA 17, HBD 2, PSA 218.8, QED 0.12
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)N3CCCc4ccccc43)o2)cc1
InChIKey: WFGNHWPSSPMCNA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U937 cells-derived PDE4B using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 317.39, ALogP 4.85, HBA 2, HBD 0, PSA 33.45, QED 0.68
Compound (SMILES): CC1=C(c2ccc(F)cc2)C(c2ccc(OC[C@H](C)N3CC[C@@H](C)C3)cc2)Oc2ccc(O)cc21
InChIKey: YKDMPXQGNUAFHO-PGJZWCTDSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal dextran-treated FBS incubated for 4 hrs by SP1 and anti-ER rabbit monocolnal antibody based in-cell Western assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 473.59, ALogP 6.7, HBA 4, HBD 1, PSA 41.93, QED 0.43
Compound (SMILES): Cc1ccc(S(=O)(=O)C/C(=N\Nc2ccc(S(N)(=O)=O)cc2)c2ccc3ccccc3c2)cc1
InChIKey: LPRCZSRYHYIVQZ-AZPGRJICSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow assay
Measurement: Ki = 3771.1 nM (pChEMBL 5.420000076293945)
Descriptors: MW 493.61, ALogP 4.09, HBA 6, HBD 2, PSA 118.69, QED 0.3
Compound (SMILES): COc1ccc2nc3ccccc3c(Nc3ccccc3-c3nc4c(C(N)=O)cccc4[nH]3)c2c1
InChIKey: YAYXXAXQEUALMP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) assessed as reduction in biotinylated poly(ADP-ribose) incorporation on to histone protein by ELISA based colorimetric assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 459.51, ALogP 5.78, HBA 5, HBD 3, PSA 105.92, QED 0.28
Compound (SMILES): C#Cc1ccccc1[C@H]1SC[C@@H](C(=O)O)N1C(=O)c1ccc(-c2c(C)noc2C)cc1
InChIKey: IJTQWNUIMZGHMZ-NZQKXSOJSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity to human FFA2R expressed in HEK293T cells assessed as induction beta-arrestin-2 recruitment after 10 mins by BRET assay
Measurement: EC50 = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 432.5, ALogP 4.28, HBA 5, HBD 1, PSA 83.64, QED 0.62
Compound (SMILES): O=C(CN1CCCC1)Nc1ccc2ncnc(Nc3ccc(Cl)cc3)c2c1
InChIKey: KACVTFYRRAYVJS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human MCF7 cell lysates after 24 to 48 hrs by ELISA
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 381.87, ALogP 4.06, HBA 5, HBD 2, PSA 70.15, QED 0.7
Compound (SMILES): C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: SVIZMSXZTCYOQE-LNXDILHZSA-N
Target: Adenomatous polyposis coli protein (SINGLE PROTEIN), Homo sapiens
UniProt: P25054
Assay: Binding affinity to APC protein (303 to 739 residues) (unknown origin) incubated for 60 mins followed by probe addition and measured after 60 mins by competitive fluorescence polarization assay
Measurement: Kd = 5730 nM (pChEMBL 5.239999771118164)
Descriptors: MW 950.98, ALogP -3.57, HBA 15, HBD 12, PSA 405.22, QED 0.04
Compound (SMILES): N=C(N)Nc1cccc(C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCc2ccc(-c3ccccc3)cc2)c1
InChIKey: LPWSHOGTPIIOBC-QFIPXVFZSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Displacement of p53 from MDM4 in human SHSY-5Y cells incubated for 10 mins by sandwich ELISA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 516.56, ALogP 1.66, HBA 5, HBD 7, PSA 186.5, QED 0.15
Compound (SMILES): CC(C)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)c(F)c2)o1)C(=O)N[C@@H]1CCCC[C@H]1O
InChIKey: VKCAUAQYJOYAOZ-JQYIIUTOSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human full length MMP13 expressed in mouse NS0 cells using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 582.7, ALogP 4.12, HBA 7, HBD 4, PSA 137.32, QED 0.22
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)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(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: QHBYLWXOPTWBQE-GGEVAVOISA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human GCGR expressed in HEK293 cells assessed as increase in cAMP accumulation after 20 mins by HTRF assay
Measurement: EC50 = 1.43 nM (pChEMBL 8.850000381469727)
Descriptors: MW 3428.77
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)OC(CC1CCCCC1)C(=O)N2
InChIKey: NKTXXDKBLCSVNO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged human BRD4 bromodomain-1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) using biotinylated-H4KAc4 as substrate by AlphaScreen assay
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 340.42, ALogP 4.63, HBA 4, HBD 1, PSA 64.36, QED 0.88
Compound (SMILES): CC(C)n1ncnc1-c1cn2c(n1)-c1cc(S(=O)(=O)N3CCN(C(C)(C)C)CC3)ccc1OCC2
InChIKey: VNFMBTATHSIRPB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Binding affinity to PI3Kdelta (unknown origin)
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 499.64, ALogP 2.89, HBA 9, HBD 0, PSA 98.38, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc3c2-c2cncnc2CC3)cc1
InChIKey: DBFSWXVTZGGBKB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic CA1 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 73.5 nM (pChEMBL 7.130000114440918)
Descriptors: MW 327.37, ALogP 1.08, HBA 6, HBD 1, PSA 103.76, QED 0.76
Compound (SMILES): O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1nc2nc(-c3ccc(-c4ccccc4)cc3)c(Cl)cc2[nH]1
InChIKey: XQMNBTZLYOOAGA-UGESXGAOSA-N
Target: Prkaa1/Prkab2/Prkag1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P80385
Assay: Activation of rat hepatocytes AMPK alpha1/beta2/gamma1 expressed in baculovirus infected Sf9 cells
Measurement: EC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 449.89, ALogP 3.85, HBA 6, HBD 2, PSA 89.49, QED 0.49
Compound (SMILES): Cn1c(COc2cccc(C(=O)O)c2)nc2cnc(Oc3ccc(Cl)c(F)c3)cc21
InChIKey: BHXRPIJAPPYOTD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARgamma LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1174 nM (pChEMBL 5.929999828338623)
Descriptors: MW 427.82, ALogP 4.83, HBA 6, HBD 1, PSA 86.47, QED 0.47
Compound (SMILES): CS(=O)(=NC#N)NCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: SQYHDXKYNGEQTK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells assessed as reduction in kynurenine production
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 461.28, ALogP 1.71, HBA 9, HBD 4, PSA 160.82, QED 0.12
Compound (SMILES): CCOc1ccc(OCCC(O)CN(C)Cc2c(C)nn(Cc3ccccc3C)c2C)cc1
InChIKey: GTBWKPOQACBRJC-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Antagonist activity at human TLR4 expressed in HEK blue cells coexpressing MD-2/CD14 assessed as inhibition of LPS-induced NF-kappaB activation-mediated SEAP production after 24 hrs
Measurement: IC50 = 54600 nM (pChEMBL 4.260000228881836)
Descriptors: MW 451.61, ALogP 4.52, HBA 6, HBD 1, PSA 59.75, QED 0.44
Compound (SMILES): N#Cc1ccc(OCC2CCN(S(=O)(=O)c3ccc(Cl)cc3Cl)CC2)cc1F
InChIKey: WBVMLXQDGXRNOV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in BHK/AC9 or HEK MSR2 cells assessed as inhibition of PF-04674114-induced Ca2+ flux pre-incubated for 10 mins before agonist addition by FLIPR assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 443.33, ALogP 4.48, HBA 4, HBD 0, PSA 70.4, QED 0.68
Compound (SMILES): O=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccc2nc(-c3ccccc3)ccc12
InChIKey: CWJQVKZUACCBRW-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced EtBr uptake after 2 hrs by fluorescence assay relative to control
Measurement: IC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 396.53, ALogP 6.45, HBA 2, HBD 1, PSA 41.99, QED 0.55
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)O[C@H](CC(C)C)C(=O)N2
InChIKey: VKBVOWLGZGFPGL-OAHLLOKOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged human BRD4 bromodomain-1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) using biotinylated-H4KAc4 as substrate by AlphaScreen assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 300.36, ALogP 3.7, HBA 4, HBD 1, PSA 64.36, QED 0.94
Compound (SMILES): CN(C)[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](c5ccc6ccncc6c5)[C@@]4(C)CC[C@@H]32)C1
InChIKey: IWZSHWBGHQBIML-DVKXZNKPSA-N
Target: Serine/threonine-protein kinase Nek1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PY6
Assay: Inhibition of wild-type human partial length NEK1 (M1 to K278 residues) expressed in bacterial expression system by Kinomescan method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.66, ALogP 7.21, HBA 2, HBD 0, PSA 16.13, QED 0.47
Compound (SMILES): COc1ccc2cc(-c3cc(O)c4c(c3CC=C(C)C)OC(C)(CCC=C(C)C)C=C4)oc2c1
InChIKey: GZRIQWJVUCAFLQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using thiocholine as substrate preincubated for 15 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 458.6, ALogP 8.23, HBA 4, HBD 1, PSA 51.83, QED 0.36
Compound (SMILES): Cn1c(-c2ccc(C(=O)O)cc2)nc2c(NC3CCCC3)ncnc21
InChIKey: LZRUOHXWFCFBQE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from recombinant human adenosine A3 receptor transfected in CHO cell membranes after 3 hrs by microbeta scintillation counting analysis
Measurement: Ki = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 337.38, ALogP 3.08, HBA 6, HBD 2, PSA 92.93, QED 0.76
Compound (SMILES): O=C(O)c1[nH]c2cc(Cl)ccc2c1C1C(=O)NCCCCCCCCCCCCCCC(=O)N1Cc1cc(F)c(F)c(F)c1
InChIKey: UGQIEUVQPKDGJY-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5'FAM-LTFEHYWAQLTS from recombinant human N-terminal MDM2 (1 to 118 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL after 15 mins by fluorescence polarization assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 634.14, ALogP 8.21, HBA 3, HBD 3, PSA 102.5, QED 0.25
Compound (SMILES): O=c1oc2ccccc2c2nn(-c3ccccc3)cc12
InChIKey: KYVVRESLPBHEMZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 37.6 nM (pChEMBL 7.420000076293945)
Descriptors: MW 262.27, ALogP 3.13, HBA 4, HBD 0, PSA 48.03, QED 0.5
Compound (SMILES): COC(=O)c1ccc(/C(Cl)=C/[C@@H]2C=C(C)C[C@H]3C[C@H](CC(=O)O)C=C[C@]32C(=O)OC)cc1
InChIKey: WALFWKUGOILKHO-ZYQBFALBSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of FITC-Ahx-Bim-OH binding to human Bcl2 isoform 2 after 2 hrs by fluorescent polarization assay
Measurement: Ki > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 458.94, ALogP 4.85, HBA 5, HBD 1, PSA 89.9, QED 0.48
Compound (SMILES): Cc1cc(Oc2ccc3nc(COc4ccccc4)n(C)c3c2)cc(C)c1N.Cl.Cl
InChIKey: WWIHOPYUSOFUCS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARgamma LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 373.46, ALogP 5.14, HBA 5, HBD 1, PSA 62.3, QED 0.49
Compound (SMILES): COc1ccc(C(=O)N(Cc2ccncc2)Cc2cccc(OCC3CCCCC3)c2)cc1
InChIKey: VXGLUTQMWCVAHK-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 in human KMS11 cells over-expressing human GLUT1 assessed as as inhibition of receptor-mediated cell proliferation after 72 hrs by CellTiter-Glo assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 444.58, ALogP 5.89, HBA 4, HBD 0, PSA 51.66, QED 0.41
Compound (SMILES): O=c1[nH]c2cc(-c3ccc(Cl)cc3)ccc2c(=O)n1O
InChIKey: MAQKASXLGRLZSN-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Inhibition of polymerase activity of recombinant HIV1 reverse polymerase assessed as reduction in extension of an 18 nucleotide DNA primer using template/primer and dNTPs incubated for 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 288.69, ALogP 2.25, HBA 4, HBD 2, PSA 75.09, QED 0.67
Compound (SMILES): OC(Cn1ccnc1)c1ccc(I)cc1
InChIKey: DBDZNNAJCCTVIA-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of HO-1 in Sprague-Dawley albino rat spleen microsomes assessed as reduction in bilirubin formation using hemin as substrate after 60 mins in presence of NADPH by biliverdin reductase enzyme coupled spectrophotometric assay
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 314.13, ALogP 2.22, HBA 3, HBD 1, PSA 38.05, QED 0.88
Compound (SMILES): NC(=O)C(=O)C(Cc1ccccc1)NC(=O)C1CCN(c2cc3ccccc3s2)CC1
InChIKey: IBQYOXWYQAPNDB-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain using SucLeu-Tyr-AMC as substrate
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 435.55, ALogP 2.9, HBA 5, HBD 2, PSA 92.5, QED 0.56
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc(N)c3Sc3cccc(O)c3)n(-c3ccccc3)c(=O)c12
InChIKey: NGZQIEWQLIAQMG-INIZCTEOSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human N-terminal His-tagged full length p110delta/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 485.57, ALogP 4.2, HBA 10, HBD 3, PSA 123.36, QED 0.33
Compound (SMILES): NC[C@H]1CC[C@H](CN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)CC1
InChIKey: GRSKXOFKOCSQIF-ZEZQGNGESA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of CXCL12-mediated calcium flux incubated for 25 mins followed by CXCL12 stimulation measured for 90 secs
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 418.63, ALogP 4.24, HBA 4, HBD 2, PSA 54.18, QED 0.74
Compound (SMILES): O=C(NC1CCCCCC1)c1c(-c2ccccc2)c(-c2ccccc2)cn(Cc2ccc(F)cc2)c1=O
InChIKey: NVXJDTWWJBXSEN-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 after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 494.61, ALogP 6.82, HBA 3, HBD 1, PSA 51.1, QED 0.3