lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NO)c1ccc(Cl)c(NC(=O)c2cccc3ccsc23)c1
InChIKey: FRUVCGVXUWSDQY-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni His-tagged HDAC8 expressed in Escherichia coli BL21 (DE3) cells using Fluor de Lys (R)-HDAC8 as substrate by fluorometric method
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 346.8, ALogP 3.93, HBA 4, HBD 3, PSA 78.43, QED 0.5
Compound (SMILES): COc1ncc(-c2cc(OC3CCOCC3)c3nc(N)nc(C)c3c2)cc1NS(=O)(=O)C1CC1
InChIKey: ATWVCAADDAUCNW-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 by Kinase-Glo assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 485.57, ALogP 3.05, HBA 9, HBD 2, PSA 138.55, QED 0.52
Compound (SMILES): COc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)[O-])cc4O3)c(F)c2)c(F)cn1.[Na+]
InChIKey: QLIWVYFLNVKIHM-GFTAQQBESA-M
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 60 mins by HTRF assay
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 479.52, ALogP 6.32, HBA 4, HBD 1, PSA 68.65, QED 0.43
Compound (SMILES): COc1cc(Nc2nc(-c3ccc(OC)c(OC)c3)nc3ccccc23)ccc1Br
InChIKey: XIOGIHBUIABXJF-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured at 60 secs interval up to 120 mins by fluorescence assay
Measurement: IC50 = 47.5 nM (pChEMBL 7.320000171661377)
Descriptors: MW 466.34, ALogP 5.83, HBA 6, HBD 1, PSA 65.5, QED 0.39
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](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: YKVRAFHXUVFDHS-CXEROONLSA-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 = 5070 nM (pChEMBL 5.289999961853027)
Descriptors: MW 950.96, ALogP -2.05, HBA 14, HBD 13, PSA 391.31, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)NCC(=O)O.Cl
InChIKey: QHKDREUNSYWLOS-FNIUFUSKSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of CD13 on surface of human PLC/PRF/5 cells using L-leucine-p-nitroanilide as substrate after 1 hr
Measurement: IC50 = 13570 nM (pChEMBL 4.869999885559082)
Descriptors: MW 365.43, ALogP -0.35, HBA 5, HBD 5, PSA 141.75, QED 0.38
Compound (SMILES): CCOc1cc(NS(C)(=O)=O)c(OCC)cc1CNC(=O)Nc1ccc(OCC)c(C(=O)NC(C)C)c1
InChIKey: HTLVBMKJSBOYIQ-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inverse agonist activity at GAL4-DNA binding domain-fused human ERRalpha ligand binding domain expressed in HEK293 cells assessed as inhibition of transcriptional activity after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 536.65, ALogP 3.71, HBA 7, HBD 4, PSA 144.09, QED 0.31
Compound (SMILES): CC[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2cc(C)c(-c3ccnc(C(F)(F)F)c3)cn2)n1
InChIKey: JOLUEKLYBWIOKL-HOCLYGCPSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant in human HCT116 cells assessed as reduction in 2-HG level after 48 hrs by LC-MS/MS analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 472.47, ALogP 5.17, HBA 7, HBD 1, PSA 93.13, QED 0.53
Compound (SMILES): CC(C)(C)NCCCNC(=O)c1cccc(I)c1
InChIKey: YKQSWTFGSUNNEI-UHFFFAOYSA-N
Target: TP53-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12888
Assay: Inhibition of 53BP1 methyllysine binding domain (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 360.24, ALogP 2.8, HBA 2, HBD 2, PSA 41.13, QED 0.63
Compound (SMILES): Cc1nnn2c1-c1ccccc1N(c1ccccc1)C(=O)C2
InChIKey: GVYLUNMYJIQLNZ-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 290.33, ALogP 2.93, HBA 4, HBD 0, PSA 51.02, QED 0.69
Compound (SMILES): O=c1oc2ccccc2c2c1c(Cc1ccccc1)nn2Cc1ccccc1
InChIKey: UBIDKICMKAZKQA-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 = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 366.42, ALogP 4.78, HBA 4, HBD 0, PSA 48.03, QED 0.43
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CCCC[C@@H]12
InChIKey: WWEUNIQWUULFSV-GVWKVLGTSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at recombinant human GST-tagged FXR LBD (193 to 472 residues) expressed in baculovirus-infected insect cells assessed as recruitment of biotinylated SRC1 peptide measured after 1 hr by Alphascreen assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 404.64, ALogP 6.14, HBA 2, HBD 2, PSA 57.53, QED 0.58
Compound (SMILES): CCCCn1cc(/C=C2\CC(CO)(COC(=O)C(C)(C)C)OC2=O)c2ccccc21
InChIKey: GRAHICROOXJIEL-SFQUDFHCSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from full length recombinant human PKCalpha expressed in baculovirus expression system after 5 mins by scintillation counting
Measurement: Ki = 25.65 nM (pChEMBL 7.590000152587891)
Descriptors: MW 413.51, ALogP 4.09, HBA 6, HBD 1, PSA 77.76, QED 0.55
Compound (SMILES): CN1CC[C@H](C(=O)N[C@H]2c3ccccc3C[C@@H]2NC(=O)c2ccc3c(ccn3C)c2)C1
InChIKey: IGEOIWIIRKAHCI-RRPUWOKSSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of human [125I]-ghrelin from GHS-R1a (unknown origin) expressed in HEK293 cell membranes after 1 hr by radioligand binding assay
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 416.53, ALogP 2.64, HBA 4, HBD 2, PSA 66.37, QED 0.69
Compound (SMILES): Cc1nc(Nc2c[nH]nc2C(=O)Nc2ccc(CN3CCN(C)CC3)cc2)c2cc(C(C)C)sc2n1
InChIKey: AJLZQJOCQFFRQL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) by Hotspot assay
Measurement: IC50 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 504.66, ALogP 4.59, HBA 8, HBD 3, PSA 102.07, QED 0.34
Compound (SMILES): Cc1cccc(Nc2nc3cc(Oc4ncnc5c4cnn5C)ccc3n2C)c1
InChIKey: VVJIUXBZCUGIPV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human His-tagged VEGFR2 cytoplasmic domain (789 to 1356 residues) expressed in baculovirus expression system by Z'-Lyte assay
Measurement: IC50 = 90.5 nM (pChEMBL 7.039999961853027)
Descriptors: MW 385.43, ALogP 4.09, HBA 8, HBD 1, PSA 82.68, QED 0.5
Compound (SMILES): NC(=O)N1CCN(CCCN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)CC1
InChIKey: DLHXJDOQAMLZOO-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 = 959 nM (pChEMBL 6.019999980926514)
Descriptors: MW 462.64, ALogP 2.56, HBA 5, HBD 2, PSA 77.73, QED 0.66
Compound (SMILES): CC(C)CCOc1ccc(NC(=O)c2cccnc2)cc1C#N
InChIKey: LFGHJQLLZOINCH-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 10 mins followed by substrate addition by UV spectrophotometric method
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 309.37, ALogP 3.63, HBA 4, HBD 1, PSA 75.01, QED 0.88
Compound (SMILES): CCC(C)(C)c1ccc(OCCCCN2CCN(c3ccncc3)CC2)cc1
InChIKey: CRVIWDXBTBQGJM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from recombinant human H3 receptor expressed in HEK293 cells after 90 mins by liquid scintillation counting method
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 381.56, ALogP 4.75, HBA 4, HBD 0, PSA 28.6, QED 0.59
Compound (SMILES): Cc1cccc2c(Nc3ccc(-c4nc5c(C(N)=O)cccc5[nH]4)cc3)c3ccccc3nc12
InChIKey: IWRSEDFUBNYNQS-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 443.51, ALogP 6.08, HBA 4, HBD 3, PSA 96.69, QED 0.29
Compound (SMILES): CCN1C(=O)CC(SC[C@@H]2NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)CNC2=O)C1=O
InChIKey: LPASFZLEDLSGCD-LOKSQKBWSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to human integrin alphaVbeta3 receptor using acetyl-CisoDGRCGVRSSSRTPSDKY-bio probe and streptavidin-peroxidase conjugate incubated for 3 hrs by competitive binding assay
Measurement: Ki = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 670.71, ALogP -5.58, HBA 11, HBD 10, PSA 311.18, QED 0.05
Compound (SMILES): Cc1cc(-c2ccccc2F)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: RVKKYYGCYYMTCF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 reverse transcriptase p66/p51 using poly (rA)/anoligo (dT)16 as template/primer assessed as inhibition of biotin-dUTP incorporation after 40 mins by Pico-Green staining based fluorescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 409.47, ALogP 6.26, HBA 5, HBD 2, PSA 73.63, QED 0.41
Compound (SMILES): CC(C)Oc1ccc(-c2cc(C(=O)O)nc(S)n2)cc1C#N
InChIKey: XIOVSVUPYZILGM-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 5 mins followed by substrate addition measured for 20 mins by spectrophotometric method
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 315.35, ALogP 2.79, HBA 6, HBD 2, PSA 96.1, QED 0.67
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(OCc2ccc(C(=O)N3CCN(c4cccc([N+](=O)[O-])c4)CC3)s2)cc1
InChIKey: OFMMOGURZLUZHF-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in HEK293 cells assessed as increase in calcium mobilization by Fluo-8 dye based fluorescence assay
Measurement: EC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 533.61, ALogP 4.78, HBA 7, HBD 1, PSA 113.22, QED 0.24
Compound (SMILES): COc1cc(NC(=O)Nc2cnc(Nc3cc(OC)cc(OC)c3)nc2Oc2ccc(C)cc2OC)cc(OC)c1
InChIKey: YUDFDFPGGPJHDX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin) after 120 mins in presence of 33P-ATP
Measurement: IC50 = 41400 nM (pChEMBL 4.380000114440918)
Descriptors: MW 561.6, ALogP 6.01, HBA 10, HBD 3, PSA 134.32, QED 0.2
Compound (SMILES): O=C(O)C1CCCN(CCC/C=C/c2ccc(/N=N/c3ccccc3)cc2)C1
InChIKey: AOZOTQVJPZKRQD-ACABEXBBSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 5754.4 nM (pChEMBL 5.239999771118164)
Descriptors: MW 377.49, ALogP 5.69, HBA 4, HBD 1, PSA 65.26, QED 0.47
Compound (SMILES): CC(C)[C@@H](C(=O)Nc1ccc(C(=O)Nc2ccc(F)cc2N)cc1)c1ccccc1
InChIKey: NHIVVTDJMQAKAA-JOCHJYFZSA-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 405.47, ALogP 5.04, HBA 3, HBD 3, PSA 84.22, QED 0.5
Compound (SMILES): COC(=O)c1c(C)nc(NNC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)nc1-c1ccc(OC)c(OC)c1
InChIKey: XXYFFIKPIFNJJL-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of PH domain lacking AKT1 (unknown origin) using Tamara-labeled GRPRTSSFAEG peptide as substrate after 90 mins by fluorescence polarization IMAP assay
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 539.55, ALogP 4.01, HBA 9, HBD 3, PSA 144.53, QED 0.16
Compound (SMILES): CC(C)Oc1cc(-c2nc(CN3CCN(CCO)CC3)cs2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: RACYTTCRBPEXAP-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 686.3, ALogP 5.82, HBA 12, HBD 3, PSA 132.81, QED 0.16
Compound (SMILES): COc1cc(/C=C2\Oc3cc(Cl)ccc3C2=O)ccc1O
InChIKey: SESMTCBRKIBPND-CHHVJCJISA-N
Target: Stromal cell-derived factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48061
Assay: Binding affinity to Texas Red-labelled CXCL12 (unknown origin) assessed as inhibition of CXCL12-Texas Red binding to EGFP-labeled human CXCR4 expressed in HEK293 cell membranes pre-incubated for 1 hr by FRET-based binding assay
Measurement: Ki = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 302.71, ALogP 3.67, HBA 4, HBD 1, PSA 55.76, QED 0.86
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c(=O)c2nocc12
InChIKey: VDZKRKYRGLTAQL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of MPEP from mGluR5 (unknown origin) after 3 hrs by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 245.21, ALogP 1.82, HBA 5, HBD 0, PSA 60.92, QED 0.66
Compound (SMILES): O=C1Nc2ccc(C(=O)N[C@H](CO)c3ccccc3)cc2/C1=C(\c1ccccc1)c1ncc[nH]1
InChIKey: ZYTOTYXABPGGHD-PDWGEAQMSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of full length human PAK4 using substrate S2 after 60 mins by HTRF assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 450.5, ALogP 3.78, HBA 4, HBD 4, PSA 107.11, QED 0.34
Compound (SMILES): N#Cc1ccc(OCC2(O)CCN(S(=O)(=O)c3ccc(Cl)cc3Cl)C2)cc1F
InChIKey: BSDNBFUEQCPIRY-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 445.3, ALogP 3.21, HBA 5, HBD 1, PSA 90.63, QED 0.76
Compound (SMILES): O=S(=O)(NCCc1c(C(c2ccc(Br)cc2)c2[nH]c3ccccc3c2CCNS(=O)(=O)c2ccc(C(F)(F)F)cc2)[nH]c2ccccc12)c1ccc(C(F)(F)F)cc1
InChIKey: KSULTJWZOLABJG-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 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 903.77, ALogP 9.67, HBA 4, HBD 4, PSA 123.92, QED 0.09
Compound (SMILES): c1cncc(N2C[C@@H]3C[C@H]2CN3)c1
InChIKey: ZGHKBXCWIZHPBZ-WPRPVWTQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nAChR (unknown origin)
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 175.24, ALogP 0.63, HBA 3, HBD 1, PSA 28.16, QED 0.68
Compound (SMILES): O=S1(=O)CCC(O)c2c1ccc(Oc1cc(F)cc(F)c1)c2C(F)F
InChIKey: NWOVRJBAQZTUDO-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to His-tagged HIF-2alpha PAS-B domain (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 376.33, ALogP 3.91, HBA 4, HBD 1, PSA 63.6, QED 0.83
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)c(NS(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: FFRPOWNYSARKJE-UHFFFAOYSA-N
Target: Protein lin-28 homolog A (SINGLE PROTEIN), Mus musculus
UniProt: Q8K3Y3
Assay: Binding affinity to mouse N-terminal Halo-fused/biotin-labelled Lin28A expressed in Escherichia coli BL21(DE3) assessed as inhibition of protein interaction with pre-Let-7d microRNA measured after 1 hr by cat-ELCCA
Measurement: IC50 = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 471.39, ALogP 4.9, HBA 4, HBD 2, PSA 92.34, QED 0.53
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)cc(F)c1F)N1CCN(c2nccc(Br)n2)CC1
InChIKey: NYMXZFUBMIBRGA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) by ELISA
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 541.36, ALogP 3.31, HBA 6, HBD 1, PSA 95.08, QED 0.4
Compound (SMILES): CC1(C)C=Cc2c(c3c(c4c(=O)cc(-c5ccc(O)cc5O)oc24)OC(C)(C)CC3)O1
InChIKey: ROBVBUDXNGCAGA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 catalytic domain (86 to 413 residues) expressed in Escherichia coli strain BL21 using [3H]cAMP as substrate after 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 420.46, ALogP 5.16, HBA 6, HBD 2, PSA 89.13, QED 0.57
Compound (SMILES): CCCCNC(=O)c1ccc2c(ccn2-c2ncc3c(n2)N(C2CCCC2)[C@H](CC)C(=O)N3C)c1
InChIKey: CIGSBKXHEYMHAF-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition human recombinant full length His-tagged Plk1 expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 161.6 nM (pChEMBL 6.789999961853027)
Descriptors: MW 474.61, ALogP 4.45, HBA 6, HBD 1, PSA 83.36, QED 0.51
Compound (SMILES): O=C(N/N=C/c1ccc(N2CCCC2)cc1)c1ccc(CN2CCCC(O)C2)cc1
InChIKey: HMHOAUVQRFOYLA-PCLIKHOPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 14730 nM (pChEMBL 4.829999923706055)
Descriptors: MW 406.53, ALogP 3.01, HBA 5, HBD 2, PSA 68.17, QED 0.57
Compound (SMILES): CS(=O)(=O)CCCn1c(Cn2cc(S(=O)(=O)C3CC3)c3ccccc32)nc2cc(Cl)ccc21
InChIKey: TWOIOVMAIJJOKK-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 506.05, ALogP 4.06, HBA 7, HBD 0, PSA 91.03, QED 0.36
Compound (SMILES): NC(=O)CC[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIKey: JKZNUSZFORUEAM-VIFPVBQESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 (Tyr110 to Asp452 residues) using Ac-Pro-Leu-Gly-S-Leu-Leu-Gly-OEt as substrate after 1 hr measured at 1 min time interval for 30 mins by microplate photometric method
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 331.31, ALogP -0.41, HBA 6, HBD 3, PSA 169.7, QED 0.43
Compound (SMILES): Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3cc(F)cc(Cl)c3)cc21
InChIKey: MHEYPAGTECIVME-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 426.83, ALogP 5.44, HBA 5, HBD 1, PSA 73.58, QED 0.44
Compound (SMILES): Cc1nc(NC(=O)[C@@H](N)C(C)C)sc1-c1cnc(Cl)c(NS(=O)(=O)c2ccccc2Cl)c1
InChIKey: FHENSXABGZNXRO-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 10 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 514.46, ALogP 4.54, HBA 7, HBD 3, PSA 127.07, QED 0.4
Compound (SMILES): COc1cc(O)c(CC=C(C)C)c2c1C(=O)C[C@@H](c1ccc(O)cc1)O2
InChIKey: YKGCBLWILMDSAV-SFHVURJKSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of AKR1B10 (unknown origin)
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 354.4, ALogP 4.32, HBA 5, HBD 2, PSA 75.99, QED 0.8
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)c(NC2CCCCCCC2)cc1Cl
InChIKey: IBXZMQXWKGWYDC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 360.86, ALogP 3.21, HBA 4, HBD 3, PSA 109.49, QED 0.76
Compound (SMILES): CCc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc(N(C)C)nc1
InChIKey: FHENBXDMOZPSDR-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) incubated for 1 hr using fluorescein-poly-GAT substrate by TR-FRET based LANCE ULTRA kinase assay
Measurement: IC50 = 614 nM (pChEMBL 6.210000038146973)
Descriptors: MW 550.63, ALogP 4.52, HBA 6, HBD 1, PSA 64.6, QED 0.46
Compound (SMILES): O=C(CCCCC1CCSS1)NCc1cn(CCCCCOc2ccc3cc(-c4ccc(Cl)c(Cl)c4)c(=O)oc3c2)nn1
InChIKey: KPWMSWAMMPHMOK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 661.68, ALogP 7.94, HBA 9, HBD 1, PSA 99.25, QED 0.08
Compound (SMILES): O=C(CCCCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O)NO
InChIKey: AIUHSHXJFPMLPM-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of recombinant C-terminal His-tagged human HDAC11 (1 to 347 residues) expressed in Baculovirus infected insect cells using RHKK-Ac as substrate by fluorimetric assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 411.46, ALogP 2.34, HBA 6, HBD 2, PSA 99.18, QED 0.31
Compound (SMILES): COc1cc([C@@H]2CC(=O)c3c(cc(O)c(C/C=C(\C)CCCC(C)(C)O)c3O)O2)cc(O)c1O
InChIKey: PMYDFIHKZVYFAG-FZXOMJPYSA-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 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 472.53, ALogP 4.65, HBA 8, HBD 5, PSA 136.68, QED 0.28
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3cnc(N4CCC4)cn3)ccc2F)N=C(N)CO[C@H]1C(F)(F)F
InChIKey: OQRSXZZTAADKFM-RTBURBONSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (1 to 454 residues) (unknown origin) using APP derived polypeptide harboring Lys-Met/Asn-Leu mutation as substrate by FRET assay
Measurement: IC50 = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 452.41, ALogP 2.61, HBA 7, HBD 2, PSA 105.73, QED 0.69
Compound (SMILES): Cn1cc(/C=C2\CC(CO)(COC(=O)C(C)(C)C)OC2=O)c2cc(Cl)ccc21
InChIKey: INDMCILJGPHHCG-NTUHNPAUSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from full length recombinant human PKCalpha expressed in baculovirus expression system after 5 mins by scintillation counting
Measurement: Ki = 42.3 nM (pChEMBL 7.369999885559082)
Descriptors: MW 405.88, ALogP 3.48, HBA 6, HBD 1, PSA 77.76, QED 0.62
Compound (SMILES): N#Cc1ccc(COc2cccc(C(=O)NO)c2)cc1
InChIKey: VIBCDPXFBNEQSK-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 = 52870 nM (pChEMBL 4.28000020980835)
Descriptors: MW 268.27, ALogP 2.26, HBA 4, HBD 2, PSA 82.35, QED 0.66
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\SC(=O)NC1=O)cn2C
InChIKey: JMLUECUVEMXFOZ-XGICHPGQSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) pre-incubated for 30 mins followed by ULight-GS (Ser641/pSer657) peptide substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 288.33, ALogP 2.51, HBA 5, HBD 1, PSA 60.33, QED 0.86
Compound (SMILES): COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](C)O[C@@H](O[C@@H]3[C@@H](O)[C@H](O[C@@H]4OC=C(C(=O)OC)[C@H]5C[C@@H](OC)O[C@@H](C)[C@@H]45)O[C@H](CO)[C@H]3O)C[C@H]12
InChIKey: ZVUWCGLUFOPCBF-INBOMUIKSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6-Induced STAT3 activation (unknown origin) expressed in human HepG2 cells expressing pSTAT3-luciferase pre-incubated for 1 hr before IL-6 stimulation for 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 29700 nM (pChEMBL 4.53000020980835)
Descriptors: MW 792.78, ALogP -2.12, HBA 20, HBD 6, PSA 266.28, QED 0.13
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc3c(c2)sc(=O)n3CCOc2ccc(CC(OCC(F)(F)F)C(=O)O)cc2)cc(OC)c1
InChIKey: UJLBSAOUZCZAHT-BJMVGYQFSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human Gal4-fused PPARalpha LBD expressed in African green monkey COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 631.63, ALogP 5.63, HBA 9, HBD 1, PSA 113.29, QED 0.14
Compound (SMILES): Cn1cc(-c2ccc(N(C(=O)NCc3ccccc3)[C@H]3CC[C@H](Nc4ccc(C#N)cn4)CC3)cc2)ccc1=O
InChIKey: HDJBGURZVALLMD-KWQFAZJVSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of N-terminal FLAG-tagged human full-length CDK12 (1 to 1490 residues)/N-terminal His-tagged CycK (1 to 580 residues) expressed in Sf9 cells assessed as reduction in ATP-dependent ULight-4E-BP1 (Thr37/Thr46) substrate peptide phosphorylation pre-incubated for 60 mins by LANCE Ultra assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 532.65, ALogP 5.46, HBA 6, HBD 2, PSA 103.05, QED 0.33
Compound (SMILES): COCc1ccc(-c2cc3c(cc2F)ncc2c3n([C@H]3C[C@@H](OC)C3)c(=O)n2C)cn1
InChIKey: HAYQMMTYYBRDQT-IYBDPMFKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 422.46, ALogP 3.59, HBA 7, HBD 0, PSA 71.17, QED 0.49
Compound (SMILES): COC(=O)[C@H](C)NC(=O)c1ccc(NC(=O)c2[nH]c(C)c(Cl)c2Cl)c(OCCN)c1.Cl
InChIKey: IJDATLLSLMKNSM-PPHPATTJSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli C-terminal His6-tagged DNA gyrase B expressed in Escherichia coli BL21(DE3) preincubated for 10 mins followed by ATP addition measured after 30 mins by purine nucleoside phosphorylase enzyme coupled spectrophotometric method
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 457.31, ALogP 2.51, HBA 6, HBD 4, PSA 135.54, QED 0.45
Compound (SMILES): CN(Cc1cnn(C)c1)C(=O)NCCN1Cc2ccccc2C1
InChIKey: JCICVVADSCUPDE-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from KOR (unknown origin) expressed in membranes after 90 mins by scintillation counting method
Measurement: Ki = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 313.41, ALogP 1.58, HBA 4, HBD 1, PSA 53.4, QED 0.91
Compound (SMILES): CC(=N)NCc1cccc(CNC(=O)[C@H](C)N)c1.Cl.Cl
InChIKey: XSKYMMJXKRLGLI-WWPIYYJJSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant mouse iNOS using [3H]L-arginine as substrate preincubated for 15 mins followed by NADPH addition measured after 20 mins in presence of FMN/FAD by liquid scintillation counting method
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 248.33, ALogP 0.74, HBA 3, HBD 4, PSA 91, QED 0.46
Compound (SMILES): CCc1nn2c(C(F)(F)F)cc(C)nc2c1-c1cc(F)c(OC(F)F)cc1F
InChIKey: SDDZGCNKTOUMEI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Positive allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galphai5 assessed as increase in glutamate-induced calcium flux incubated for 142 secs followed by glutamate addition measured after 120 secs by Fluo4-AM dye based fluorescence assay
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 407.29, ALogP 5.17, HBA 4, HBD 0, PSA 39.42, QED 0.56
Compound (SMILES): N#Cc1ccc(N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)cc(F)c3F)CC2)cc1
InChIKey: HLUAOAJVVJSGIK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) by ELISA
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 485.49, ALogP 3.63, HBA 5, HBD 1, PSA 93.09, QED 0.48
Compound (SMILES): CCCCNC(=O)c1ccc2c(ccn2-c2ncc3c(n2)N(c2ccn(C)n2)C(CC)C(=O)N3C)c1
InChIKey: PRJVGJUTDILMSU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition human recombinant full length GST-tagged Plk2 expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 486.58, ALogP 3.58, HBA 8, HBD 1, PSA 101.18, QED 0.4
Compound (SMILES): O=C(O)c1ccc(CC2CCN(Cc3ccc4c(c3)Nc3nccnc3S4)CC2)cc1
InChIKey: MVWYYQPBANLVAP-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of ICAM1 (unknown origin)
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 432.55, ALogP 4.84, HBA 6, HBD 2, PSA 78.35, QED 0.47
Compound (SMILES): Cc1cc(C)c2nc(-c3cc4ccccc4n3Cc3ccccc3)[nH]c2c1
InChIKey: CMWRRVQSFNBEEV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluoromone TM from recombinant human ERalpha after 2 hrs by fluorescence polarization analysis
Measurement: IC50 = 33.13 nM (pChEMBL 7.480000019073486)
Descriptors: MW 351.45, ALogP 5.85, HBA 2, HBD 1, PSA 33.61, QED 0.43
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CC(N)Cc3cc(F)cc(F)c3)c2=O)c1F
InChIKey: UEUHNDZQOMYTOW-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 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 545.51, ALogP 4.31, HBA 6, HBD 1, PSA 79.25, QED 0.34
Compound (SMILES): COc1ccc(C(=O)N(Cc2ccncc2)Cc2cccc(OCc3cccc(OC)c3)c2)cc1
InChIKey: UHWCIAZVEIMHSF-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 = 28500 nM (pChEMBL 4.539999961853027)
Descriptors: MW 468.55, ALogP 5.52, HBA 5, HBD 0, PSA 60.89, QED 0.31
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)C(C)C)[C@@H](C)CC)C(=O)O
InChIKey: ZBQOLQPQZDHJOO-NYBVPFFCSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I-Sar1-Ile8]-Ang2 from human angiotensin 2 receptor type 1 receptor expressed in HEK293 cells after 1 hr by gamma counting analysis
Measurement: Ki = 1.35 nM (pChEMBL 8.869999885559082)
Descriptors: MW 984.17, ALogP -1.78, HBA 13, HBD 14, PSA 389.27, QED 0.03
Compound (SMILES): O=C(O)C(F)(F)F.O=C1C2=C(C3=NCCc4c[nH]c1c43)C1(C=CN2)C=C(Br)C(O)C(Br)=C1
InChIKey: VWVMXLKFSHMROH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate measured over 5 mins by Ellman's method
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 463.13, ALogP 2.85, HBA 4, HBD 3, PSA 77.48, QED 0.55
Compound (SMILES): COc1cccc2cc(C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C(=O)N3CSC(C)(C)[C@H]3C(=O)NCc3c(C)cccc3C)oc12
InChIKey: KVLPDRWZBOBBET-NRVOBXBZSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of protease L10F/V32I/M46I/I47V/Q58E/I84V mutant in HIV1 A17 infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect after 5 days by MTT assay
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 743.88, ALogP 3.12, HBA 9, HBD 5, PSA 193.3, QED 0.13
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1C=CN(Cc3ccccc3)C=C1C(C)=O)CC2
InChIKey: HMFPNGCVUHYYTQ-UHFFFAOYSA-N
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 = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 431.53, ALogP 4.96, HBA 5, HBD 0, PSA 55.84, QED 0.62
Compound (SMILES): Cc1c(N2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)c(=O)n(C[C@H](N)c2ccccc2O)c(=O)n1Cc1c(F)cccc1F
InChIKey: BDYZFMRLAYNPOV-MHZLTWQESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in HEK293 cells co-expressing pGL4-NFATpromoter AP-1-luc assessed as inhibition of GnRH-induced NFAT promoter activation preincubated for 1 hr followed by GnRH addition measured after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 606.63, ALogP 3.28, HBA 10, HBD 2, PSA 139.87, QED 0.22
Compound (SMILES): O=C(O)CC(NS(=O)(=O)c1ccccc1Br)c1ccc(Cl)cc1Cl
InChIKey: GPAFIMCCEYQHCQ-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 453.14, ALogP 4.25, HBA 3, HBD 2, PSA 83.47, QED 0.69
Compound (SMILES): CN1CCCO[C@H](C(=O)N[C@H]2c3ccccc3C[C@@H]2NC(=O)c2ccc3c(ccn3C)c2)C1
InChIKey: GYCGDJCBFLWXEK-XWGVYQGASA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of human [125I]-ghrelin from GHS-R1a (unknown origin) expressed in HEK293 cell membranes after 1 hr by radioligand binding assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 446.55, ALogP 2.41, HBA 5, HBD 2, PSA 75.6, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN[C@H](Cc3ccccc3)C2)cc1
InChIKey: PUFUKRGYJIGJDK-MRXNPFEDSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane tumor-associated carbonic anhydrase 9 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 1717.9 nM (pChEMBL 5.760000228881836)
Descriptors: MW 359.45, ALogP 0.99, HBA 4, HBD 2, PSA 92.5, QED 0.85
Compound (SMILES): CS(=O)(=O)CCCn1c(Cn2cc(S(C)(=O)=O)c3ccccc32)nc2cc(Cl)ccc21
InChIKey: PXXRWCSUEXLSQD-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 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 480.01, ALogP 3.53, HBA 7, HBD 0, PSA 91.03, QED 0.4
Compound (SMILES): CS(=O)(=O)c1nn(Cc2nc3cc(Cl)ccc3n2CC(F)(F)CN)c2cnccc12
InChIKey: PBZOIGWIQDAZIJ-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 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 454.89, ALogP 2.48, HBA 8, HBD 1, PSA 108.69, QED 0.48
Compound (SMILES): O=c1cc(O)c2sc3nc(-c4cccs4)cc(C(F)(F)F)c3c2[nH]1
InChIKey: KBUPMWTZONXLGG-UHFFFAOYSA-N
Target: Histone acetyltransferase GCN5 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03330
Assay: Inhibition of yeast GCN5 (99 to 262 residues) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by biotin tagged H3 peptide ( 1 to 23 residues) and [3H]-Ac-CoA addition and measured after 60 mins by radioactive acetylation assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 368.36, ALogP 4.59, HBA 5, HBD 2, PSA 65.98, QED 0.52
Compound (SMILES): Cc1ccc(C(c2c[nH]c3ccc(C(=O)N/N=C/c4cccc(O)c4)cc23)c2c[nH]c3ccc(C(=O)N/N=C/c4cccc(O)c4)cc23)cc1
InChIKey: KXCJLVIVCAQNDP-PFUSVQNESA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of human beta-glucuronidase
Measurement: IC50 = 5874 nM (pChEMBL 5.230000019073486)
Descriptors: MW 660.73, ALogP 7.08, HBA 6, HBD 6, PSA 154.96, QED 0.07
Compound (SMILES): O=C(C1CCCCC1)N1CC23CCCCC2(CCCC3)C1
InChIKey: RQEZIZJKGAGGRM-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 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 289.46, ALogP 4.53, HBA 1, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): O=c1cc(-c2cccc(Cl)c2)c2ccc(O)cc2o1
InChIKey: AYZXTEMZEGPHPD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 272.69, ALogP 3.82, HBA 3, HBD 1, PSA 50.44, QED 0.69
Compound (SMILES): Oc1ccc(-c2oc3cc(O)cc4c3c2-c2cc(O)cc3c2[C@H](c2cc(O)cc5c2[C@@H]4[C@H](c2ccc(O)cc2)O5)[C@@H](c2ccc(O)cc2)O3)cc1
InChIKey: ULEJGXIKBFHUOY-PIQPXYRBSA-N
Target: Cystathionine beta-synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P35520
Assay: Inhibition of full-length GST-fused human CBS using cysteine/homocysteine as substrate assessed as decrease in H2S production preincubated for 3 mins in presence of homocysteine and lead nitrate followed by cysteine addition
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 676.68, ALogP 8.84, HBA 9, HBD 6, PSA 152.98, QED 0.11
Compound (SMILES): C#CC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)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]c5ccccc45)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]c5ccc(Br)cc45)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](C)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: KSPPELRYMDHLTL-ZEGFWLDJSA-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 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 3777.34
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(Br)cc2-c2nnn[nH]2)cc1
InChIKey: ASTYWJNAEXIZFK-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by dynamic mass redistribution assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 374.2, ALogP 2.89, HBA 5, HBD 2, PSA 92.79, QED 0.73
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccncc2)ccc1O
InChIKey: KHVDGIOXSINTHI-DUXPYHPUSA-N
Target: Stromal cell-derived factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48061
Assay: Binding affinity to Texas Red-labelled CXCL12 (unknown origin) assessed as inhibition of CXCL12-Texas Red binding to EGFP-labeled human CXCR4 expressed in HEK293 cell membranes pre-incubated for 1 hr by FRET-based binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 255.27, ALogP 2.69, HBA 4, HBD 1, PSA 59.42, QED 0.67
Compound (SMILES): COc1cccnc1CN(CCCCN)C[C@H]1Cc2ccccc2CN1
InChIKey: KSGXRLWGAKPKPI-LJQANCHMSA-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 SDF1alpha-induced calcium flux pretreated for 25 mins followed by SDF1alpha addition measured for 90 secs by calcium dye-based fluorescence assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 354.5, ALogP 2.35, HBA 5, HBD 2, PSA 63.41, QED 0.68
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(O[C@@H](C)C(=O)N4CCN(c5nc6ccc(Cl)cc6s5)CC4)cc3)cc21
InChIKey: MNEPYPLOIPWHEO-SFHVURJKSA-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: Ki = 1.047 nM (pChEMBL 8.979999542236328)
Descriptors: MW 607.14, ALogP 4.48, HBA 9, HBD 1, PSA 105.46, QED 0.29
Compound (SMILES): CC1=C(c2cccc(O)c2)C(c2ccc(OC[C@@H](C)N3CC[C@@H](C)C3)cc2)Oc2ccc(O)cc21
InChIKey: JPFFAEPFVTWVBI-DEZIIFOBSA-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 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 471.6, ALogP 6.27, HBA 5, HBD 2, PSA 62.16, QED 0.44
Compound (SMILES): C/C(=C\CCP(=O)(COC(=O)C(C)(C)C)Oc1cccc2ccccc12)CO
InChIKey: IIEQXCDFVNSLNO-RQZCQDPDSA-N
Target: Butyrophilin subfamily 3 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00481
Assay: Activation of BTN3A1 in human PBMC-derived Vgamma9Vdelta2 T cells assessed as induction of interleukin 2 stimulated cell proliferation by measuring increase in CD3 positive cells incubated for 3 days followed by 11 days incubation post compound wash out with subsequent stimulation with IL-2 every 3 days measured after 14 days by flow cytometry
Measurement: EC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 404.44, ALogP 5.37, HBA 5, HBD 1, PSA 72.83, QED 0.36
Compound (SMILES): COc1ccc(-c2c(C)nn3c(C(F)(F)F)cc(C)nc23)c(F)c1F
InChIKey: NYBZCKAQIIPSDS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Positive allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galphai5 assessed as increase in glutamate-induced calcium flux incubated for 142 secs followed by glutamate addition measured after 120 secs by Fluo4-AM dye based fluorescence assay
Measurement: EC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 357.28, ALogP 4.32, HBA 4, HBD 0, PSA 39.42, QED 0.64
Compound (SMILES): Cl.Cl.NCc1ccc(-c2cnccc2-c2ccoc2)s1
InChIKey: PQQMAFNMWIPSME-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 in human liver microsomes using coumarin as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 256.33, ALogP 3.53, HBA 4, HBD 1, PSA 52.05, QED 0.78
Compound (SMILES): CC(=N)NCc1cccc(CNC(=O)[C@@H](N)CC(N)=O)c1.Cl.Cl
InChIKey: MQTOUHQIWCTTQT-LTCKWSDVSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant mouse iNOS using [3H]L-arginine as substrate preincubated for 15 mins followed by NADPH addition measured after 20 mins in presence of FMN/FAD by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.36, ALogP -0.41, HBA 4, HBD 5, PSA 134.09, QED 0.34
Compound (SMILES): CC(C)[C@@H](C(=O)Nc1ccc(C(=O)Nc2ccc(F)cc2N)nc1)c1ccccc1
InChIKey: KHKLSMMMMRFDLK-OAQYLSRUSA-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 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 406.46, ALogP 4.43, HBA 4, HBD 3, PSA 97.11, QED 0.53
Compound (SMILES): CCOc1cc(C(C)(C)C)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)N1CCN(CC(=O)NO)CC1
InChIKey: WHVPVWOHWOTPPU-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin) preincubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 652.62, ALogP 6.48, HBA 6, HBD 2, PSA 97.71, QED 0.23