lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.N
InChIKey: COWKFHQZCFPQPN-BKZSBQMKSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells coexpressing phospholipase C-activating Gq protein assessed as [3H]inositol phosphate production at 10 uM
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.19, ALogP -1.96, HBA 11, HBD 5, PSA 206.84, QED 0.31
Compound (SMILES): N.N#CCCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIKey: RCYDVSRZDMGZOO-VYFIMUGFSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells coexpressing phospholipase C-activating Gq protein assessed as [3H]inositol phosphate production at 10 uM
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.23, ALogP -1.68, HBA 12, HBD 5, PSA 230.63, QED 0.21
Compound (SMILES): CC(C)(C)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)[C@H](O)[C@@H]1O.N
InChIKey: FBWRMJLNIURBEP-VYFIMUGFSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Agonist activity at human P2Y14 receptor expressed in HEK293 cells coexpressing phospholipase C-activating Gi protein cells assessed as inhibition of forskolin induced [3H]cAMP production
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 476.34, ALogP 0.57, HBA 11, HBD 5, PSA 189.77, QED 0.27
Compound (SMILES): COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)[C@H](O)[C@@H]1O.N
InChIKey: DZZPHPIQPUJCSV-BKZSBQMKSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells coexpressing phospholipase C-activating Gq protein assessed as [3H]inositol phosphate production at 10 uM
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.26, ALogP -0.59, HBA 11, HBD 5, PSA 189.77, QED 0.27
Compound (SMILES): N.O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC3CCCCC3)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: NMFAUMODTNUZOS-VNQMUNOFSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells coexpressing phospholipase C-activating Gq protein assessed as [3H]inositol phosphate production at 10 uM
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.31, ALogP -0.26, HBA 11, HBD 5, PSA 206.84, QED 0.3
Compound (SMILES): N.O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)Oc3ccccc3)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: JFSSBIASKLSHAX-VNQMUNOFSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Agonist activity at human P2Y14 receptor expressed in HEK293 cells coexpressing phospholipase C-activating Gi protein cells assessed as inhibition of forskolin induced [3H]cAMP production
Measurement: EC50 = 768 nM (pChEMBL 6.119999885559082)
Descriptors: MW 480.26, ALogP -0.53, HBA 11, HBD 5, PSA 206.84, QED 0.3
Compound (SMILES): N.O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OCC(O)CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: ORKRAJIBXDCLRM-VLPMXESHSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells coexpressing phospholipase C-activating Gq protein assessed as [3H]inositol phosphate production at 10 uM
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.24, ALogP -3.24, HBA 13, HBD 7, PSA 247.3, QED 0.16
Compound (SMILES): N.O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)Oc3cccc(Cl)c3)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: ZLLHGJGRCMMBKG-VNQMUNOFSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Agonist activity at human P2Y14 receptor expressed in HEK293 cells coexpressing phospholipase C-activating Gi protein cells assessed as inhibition of forskolin induced [3H]cAMP production
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 514.7, ALogP 0.12, HBA 11, HBD 5, PSA 206.84, QED 0.3
Compound (SMILES): COc1ccc(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)cc1.N
InChIKey: NGJDHTAKGAEQBP-MOAMTLHQSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells coexpressing phospholipase C-activating Gq protein assessed as [3H]inositol phosphate production at 10 uM
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.29, ALogP -0.52, HBA 12, HBD 5, PSA 216.07, QED 0.27
Compound (SMILES): CCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)[C@H](O)[C@@H]1O.N
InChIKey: APBRQCLRNWMMBH-RQDZQORCSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells coexpressing phospholipase C-activating Gq protein assessed as [3H]inositol phosphate production at 10 uM
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.28, ALogP -0.2, HBA 11, HBD 5, PSA 189.77, QED 0.26
Compound (SMILES): CCCC[PH](CCCC)(CCCC)Cc1ccc(NC(=O)C2Cc3ccccc3CN2C(=O)[C@H](CCc2ccccc2)N/C(=N/C2CCCCC2)NC2CCCCC2)cc1.Cl.Cl
InChIKey: VRZCWZSEBRITCY-FMRLQMMWSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Tested for binding affinity against human IMR-90 Bradykinin receptor B2
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 836.2, ALogP 11.43, HBA 3, HBD 3, PSA 85.83, QED 0.06
Compound (SMILES): CC1=CC2=NCC(C(=O)c3ccc(-c4ccc(C#N)cc4)cc3)CN2C=C1.Cl
InChIKey: YUJFUEIRBPYIEN-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli assessed as conversion of [gamma-14C]L-arginine to [14C]L-citrulline by radioactive assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 353.43, ALogP 4.21, HBA 4, HBD 0, PSA 56.46, QED 0.78
Compound (SMILES): COc1ccc(-c2ccc(C(=O)C3CN=C4C=C(C)C=CN4C3)cc2)cc1.Cl
InChIKey: VESYKGZYBOUFOV-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli assessed as conversion of [gamma-14C]L-arginine to [14C]L-citrulline by radioactive assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 358.44, ALogP 4.35, HBA 4, HBD 0, PSA 41.9, QED 0.76
Compound (SMILES): COc1cccc(C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@@H](CC(=O)O)CN2CCc3cc(F)ccc32)c1
InChIKey: YLLKTSVLFWTXPB-UNMCSNQZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 499.58, ALogP 3.39, HBA 5, HBD 3, PSA 107.97, QED 0.46
Compound (SMILES): O=C(NCc1ccco1)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: JEYXEQLMWMKTAO-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P23576
Assay: Displacement of [3H]flumazenil from rat GABA-Aalpha2 receptor plus beta-2-gamma-2 in HEK293 cells
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 313.27, ALogP 2.17, HBA 5, HBD 2, PSA 118.24, QED 0.32
Compound (SMILES): CNC(C)(C)C/C=C/C(=O)N(C)[C@H](Cc1ccc2ccccc2c1)C(=O)N(C)Cc1ccccc1
InChIKey: ODHRBZMMNUOLGG-GUWJCNJBSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at human GHS-R1a receptor in rat pituitary cells assessed as GH release
Measurement: EC50 = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 471.65, ALogP 4.81, HBA 3, HBD 1, PSA 52.65, QED 0.43
Compound (SMILES): CN(C)C/C=C/c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: CTZLIARLNXSXGL-FNORWQNLSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 432.52, ALogP 3.78, HBA 4, HBD 2, PSA 86.71, QED 0.7
Compound (SMILES): CN(C)C/C=C/c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: DFQVTIQWMNGTMT-JXMROGBWSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 414.53, ALogP 3.64, HBA 4, HBD 2, PSA 86.71, QED 0.72
Compound (SMILES): CN(C)c1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccc(O)cc1
InChIKey: ZKNXMCKPBXLKLZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of (-)-[9-3H]bremazocine binding to mu opioid receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 336.44, ALogP 4, HBA 5, HBD 1, PSA 54.18, QED 0.79
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)NCc4ccc(-c5ccccc5)cc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: KKSPQOQIXQXMLV-WTBOZYSNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 464.65, ALogP 6.22, HBA 2, HBD 1, PSA 32.34, QED 0.47
Compound (SMILES): C[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccccc1
InChIKey: UPKKNBLBSMFFIU-GFCCVEGCSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]hCXCL8 from human CXCR2 receptor expressed in BaF3 cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 379.42, ALogP 2.61, HBA 6, HBD 3, PSA 98.74, QED 0.45
Compound (SMILES): c1ncc(N2CC[C@@H]3CN[C@@H]3C2)cn1
InChIKey: GRDPSHQHKQFSDX-PSASIEDQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 190.25, ALogP 0.27, HBA 4, HBD 1, PSA 41.05, QED 0.69
Compound (SMILES): Clc1ccc(N2CC[C@@H]3CN[C@@H]3C2)nn1
InChIKey: SCEWNIGESQCCGF-HTQZYQBOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 224.69, ALogP 0.93, HBA 4, HBD 1, PSA 41.05, QED 0.77
Compound (SMILES): CCC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#Cc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: MBXWXPUSFDNWKE-TVKQPGBESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 1760 nM (pChEMBL 5.75)
Descriptors: MW 393.4, ALogP 0.41, HBA 9, HBD 3, PSA 136.38, QED 0.54
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3oc(Nc4ccc(Cl)cc4)nc3c2)ccn1
InChIKey: MSLRCTIJTGCYGK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-stimulated HUVEC cell proliferation after 72 hrs
Measurement: IC50 = 766 nM (pChEMBL 6.119999885559082)
Descriptors: MW 394.82, ALogP 4.77, HBA 6, HBD 2, PSA 89.28, QED 0.51
Compound (SMILES): O=S(=O)(c1ccccc1)c1ccc(/C=C/c2ccc(F)cc2F)nc1
InChIKey: WSSRAGJKXMFYQO-VQHVLOKHSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesurgeline from human 5HT2C receptor expressed in CHO cells
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 357.38, ALogP 4.36, HBA 3, HBD 0, PSA 47.03, QED 0.7
Compound (SMILES): CN(C)c1nc2ccc1CCCn1cc(c3ccccc31)C1=C(C(=O)NC1=O)c1cn(c3ccccc13)CC2
InChIKey: ZVYLAQPDMUKXOT-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of human recombinant PKCbeta2
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 515.62, ALogP 4.81, HBA 6, HBD 1, PSA 72.16, QED 0.33
Compound (SMILES): O=C(N[C@H]1[C@@H]2CN(CCCc3ccccc3)C[C@@H]21)C(O)(c1ccccc1)C1CCCC1
InChIKey: DJBRSVQJAQGQJK-CPYPIWFDSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]N-methylscopolamine from muscarinic M2 receptor in rat heart
Measurement: Ki = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 418.58, ALogP 3.74, HBA 3, HBD 2, PSA 52.57, QED 0.69
Compound (SMILES): CN(C)CC1CC1c1c[nH]c2ccc(C#N)cc12
InChIKey: DEMWBYUAYXJYOC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 239.32, ALogP 2.7, HBA 2, HBD 1, PSA 42.82, QED 0.89
Compound (SMILES): O=C(OCc1ccc(C(F)(F)F)cc1)c1cccc(=O)[nH]1
InChIKey: YKGQQUOXWATGTB-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 297.23, ALogP 2.75, HBA 3, HBD 1, PSA 59.16, QED 0.89
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1cccc(/C=C/C(=O)NO)c1
InChIKey: XDGZMSJUKYHOFR-ZHACJKMWSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscience. The substrates, Broad Substrate A, and Broad Substrate B, were synthesized and are now available commercially through Perkin Elmer. All the other reagents were purchased from Sigma-Aldrich. Caliper EZ reader II system was used to collect all data. HDAC inhibition assays: Compounds were tested in duplicate in a 12-point dose curve with 3-fold serial dilution starting from 33.33 μM. Purified HDACs were incubated with 2 μM carboxyfluorescein (FAM)-labeled acetylated or trifluoroacetylated peptide substrate (Broad Substrate A and B respectively) and test compound for 60 minutes at room temperature, in HDAC assay buffer that contained 50 mM HEPES (pH 7.4), 100 mM KCl, 0.01% BSA and 0.001% Tween-20. Reactions were terminated by the addition of the known pan HDAC inhibitor LBH-589 (panobinostat) with a final concentration of 1.5 μM. Substrate and product were separated electrophoretically and fluorescence intensity in the substrate and product peaks was determined and analyzed by Labchip EZ Reader. The reactions were performed in duplicate for each sample. IC50 values were automatically calculated by Origin 8 using 4 Parameter Logistic Model. The percent inhibition was plotted against the compound concentration, and the IC50 value was determined from the logistic dose-response curve fitting by Origin 8.0 software.
Measurement: IC50 = 52.9 nM (pChEMBL 7.28000020980835)
Descriptors: MW 332.38, ALogP 2.03, HBA 4, HBD 2, PSA 86.71, QED 0.5
Compound (SMILES): CC(Cc1nc(-c2ccc(S(C)(=O)=O)cc2Cl)no1)C(F)=C1CCCC1.O=C(O)C(F)(F)F
InChIKey: YFIHLQRXRZUCHU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant QPP expressed in baculovirus system
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 398.89, ALogP 4.77, HBA 5, HBD 0, PSA 73.06, QED 0.72
Compound (SMILES): Cc1cc2c3c(c1)n(CC(=O)Nc1ccc4c(c1)C[C@]1(C4)C(=O)NC(=O)N1C)c(=O)n3CC(=O)N2C
InChIKey: HDBSRIGJXCCCTQ-RUZDIDTESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonistic activity at human CGRP receptor expressed in HEK293 cells coexpressing RAMP1 assessed as inhibition of CGRP-induced cAMP production
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 488.5, ALogP 0.75, HBA 7, HBD 2, PSA 125.75, QED 0.53
Compound (SMILES): CC(C)(C)[C@H](NC(=O)n1c(=O)n(CCC2CCOCC2)c2ccccc21)C(N)=O
InChIKey: ZKLHQVBOKHBSPT-QGZVFWFLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A from human CB1 receptor
Measurement: Ki = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 402.5, ALogP 2.08, HBA 6, HBD 2, PSA 108.35, QED 0.8
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NCCN(C)CC1CCCCC1(O)c1cccc(O)c1
InChIKey: HFOUMBDMIJJHCK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR-113808 from human recombinant 5-HT4 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.99, ALogP 3.38, HBA 6, HBD 4, PSA 108.05, QED 0.45
Compound (SMILES): CC1(C)CC(NC(=O)c2cccc(-c3cc4nccc(Nc5cccc(O)c5)n4n3)c2)CC(C)(C)N1[O]
InChIKey: GNIYUURCQFKRCB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl 1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 499.6, ALogP 4.94, HBA 7, HBD 3, PSA 114.69, QED 0.36
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CCc2nc(C)ncc2C1
InChIKey: XDGLKEPBKNWNMG-SECPYKCTSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D assessed as reduction in polarization after 110 mins by oregon green based fluorescence polarization assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 536.67, ALogP 4.44, HBA 5, HBD 3, PSA 87.14, QED 0.4
Compound (SMILES): Oc1ccccc1/C=N/CCCCCC/N=C/c1ccccc1O
InChIKey: DXVHKINVBJRBGQ-YHARCJFQSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 324.42, ALogP 4.2, HBA 4, HBD 2, PSA 65.18, QED 0.54
Compound (SMILES): c1cc(-c2cc3ccc(C4=NCCCN4)cc3[nH]2)ccc1C1=NCCCN1
InChIKey: GANQCOXPWPCBFN-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis anthrax lethal factor by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.46, ALogP 3.31, HBA 4, HBD 3, PSA 64.57, QED 0.67
Compound (SMILES): CSCC[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: PBPVXRRYIIRSNJ-JVEUSOJLSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00959
Assay: Inhibitory concentration against Escherichia coli Met-tRNA synthetase
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 477.53, ALogP -2.51, HBA 14, HBD 5, PSA 217.8, QED 0.25
Compound (SMILES): C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: CWWYMWDIYBJVLP-YTMOPEAISA-N
Target: Yersiniabactin biosynthetic protein (SINGLE PROTEIN), Yersinia pestis
UniProt: A0A2S9PH42
Assay: Inhibition of recombinant Yersinia pestis C-terminal His6-tagged HMWP2 cysteine adenylation domain (1 to 1491 residues) expressed in Escherichia coli BL21(DE3) after 15 mins in presence of L-cysteine by ATP-[32P]-pyrophosphate exchange assay
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 417.4, ALogP -3.25, HBA 13, HBD 5, PSA 217.8, QED 0.31
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: UPVAPSGKXAAHBG-CKTDUXNWSA-N
Target: threonine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q8IIA4
Assay: Inhibition of Plasmodium falciparum Threonyl tRNA synthetase
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 447.43, ALogP -3.89, HBA 14, HBD 6, PSA 238.03, QED 0.24
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ADKZHDGLJXVNIT-VBJYJYTRSA-N
Target: Isoleucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P41252
Assay: Inhibitory activity against Escherichia coli Isoleucyl-tRNA synthetase was determined
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 459.49, ALogP -2.22, HBA 13, HBD 5, PSA 217.8, QED 0.28
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H](N)CO)[C@@H](O)[C@H]1O
InChIKey: HQXFJGONGJPTLZ-YTMOPEAISA-N
Target: Serine--tRNA ligase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A8L1
Assay: Inhibition of C-terminal His10-tagged Escherichia coli B ER2560 SerRS expressed in Lemo21(DE3) using Ap4A as substrate in presence of serine by leuconostoc mesenteroides hexokinase/glucose 6-Phosphate dehydrogenase coupled UV-visible spectrophotometry
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 433.4, ALogP -4.28, HBA 14, HBD 6, PSA 238.03, QED 0.24
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H](N)CS)[C@@H](O)[C@H]1O
InChIKey: FTSDEWPMACCNGN-YTMOPEAISA-N
Target: L-cysteine:1D-myo-inositol 2-amino-2-deoxy-alpha-D-glucopyranoside ligase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WJM9
Assay: Binding affinity to Mycobacterium tuberculosis recombinant MBP-tagged MshC by isothermal titration calorimetry assay
Measurement: Kd = 48.5 nM (pChEMBL 7.309999942779541)
Descriptors: MW 449.47, ALogP -3.34, HBA 14, HBD 6, PSA 217.8, QED 0.23
Compound (SMILES): CC(C)C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XFEDFDTWJLGMBO-LEJQEAHTSA-N
Target: Leucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2J5
Assay: Inhibition of catalytic activity of LRS (unknown origin) by aminoleucylation assay
Measurement: IC50 = 22.34 nM (pChEMBL 7.650000095367432)
Descriptors: MW 459.49, ALogP -2.22, HBA 13, HBD 5, PSA 217.8, QED 0.28
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H]2CCCN2)[C@@H](O)[C@H]1O
InChIKey: LKVJEMXWEODCAY-JVEUSOJLSA-N
Target: Proline--tRNA ligase (SINGLE PROTEIN), Escherichia coli
UniProt: P16659
Assay: Binding affinity to Escherichia coli K12 Prolyl-tRNA synthetase
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 443.44, ALogP -2.84, HBA 13, HBD 5, PSA 203.81, QED 0.31
Compound (SMILES): O=C(CC(Nc1ccc([N+](=O)[O-])cc1)c1cccc(F)c1)c1ccc(N2CCOCC2)cc1
InChIKey: LFKDQCVODYHILG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor after 16 hrs by scintillation counting
Measurement: Ki = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 449.48, ALogP 5, HBA 6, HBD 1, PSA 84.71, QED 0.3
Compound (SMILES): O=C(CC(Nc1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1)c1cccc(Cl)c1
InChIKey: MUYIYYIMQMHGRZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor after 16 hrs by scintillation counting
Measurement: Ki = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 398.82, ALogP 5.81, HBA 4, HBD 1, PSA 72.24, QED 0.31
Compound (SMILES): O=C(CC(Nc1ccc([N+](=O)[O-])cc1)c1ccc(C(F)(F)F)cc1)c1cccc(Cl)c1
InChIKey: WHJFJSSLCKXVHU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor after 16 hrs by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 448.83, ALogP 6.69, HBA 4, HBD 1, PSA 72.24, QED 0.25
Compound (SMILES): O=C(CC(Nc1ccc([N+](=O)[O-])cc1)c1ccc(C(F)(F)F)cc1)c1cccc(F)c1
InChIKey: LDDUAEIPVYSOPP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor after 16 hrs by scintillation counting
Measurement: Ki = 1314 nM (pChEMBL 5.880000114440918)
Descriptors: MW 432.37, ALogP 6.18, HBA 4, HBD 1, PSA 72.24, QED 0.21
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CC=CC2=O)cc1
InChIKey: RFSWKQLTYZGQPP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of esterase activity of human carbonic anhydrase 2 by Lineweaver-Burke plot analysis
Measurement: Ki = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 237.28, ALogP 1.08, HBA 3, HBD 0, PSA 54.45, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C(=O)C=CC2O)cc1
InChIKey: LASNBXWNXQRYSO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of esterase activity of human carbonic anhydrase 2 by Lineweaver-Burke plot analysis
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 253.28, ALogP 0.4, HBA 4, HBD 1, PSA 74.68, QED 0.83
Compound (SMILES): CC(=O)OC1C=CC(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIKey: JVIFWMPUUHEQPE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of esterase activity of human carbonic anhydrase 2 by Lineweaver-Burke plot analysis
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 295.32, ALogP 0.97, HBA 5, HBD 0, PSA 80.75, QED 0.78
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)CN)C(=O)NCC(=O)NCC(=O)O
InChIKey: RWBVOLUNWXRGQL-KTEKHNOJSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Competitive inhibition of HMG-CoA reductase by Dixon plot analysis
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 552.56, ALogP -3.01, HBA 8, HBD 7, PSA 220.26, QED 0.13
Compound (SMILES): Cc1cccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)c2ccc(C(F)(F)F)cc2)c1
InChIKey: IZDODIODWAEILT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor after 16 hrs by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 428.41, ALogP 6.35, HBA 4, HBD 1, PSA 72.24, QED 0.27
Compound (SMILES): N#Cc1cccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)c2ccc(C(F)(F)F)cc2)c1
InChIKey: CCARZUVDBLMOLN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor after 16 hrs by scintillation counting
Measurement: Ki = 883 nM (pChEMBL 6.050000190734863)
Descriptors: MW 439.39, ALogP 5.91, HBA 5, HBD 1, PSA 96.03, QED 0.28
Compound (SMILES): COc1cccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)c2ccc(C(F)(F)F)cc2)c1
InChIKey: HLHSWHRGWJMGGH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor after 16 hrs by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 444.41, ALogP 6.05, HBA 5, HBD 1, PSA 81.47, QED 0.26
Compound (SMILES): COc1ccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)c2ccc(C(F)(F)F)cc2)cc1
InChIKey: JOCQGPAPUMPYTP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor after 16 hrs by scintillation counting
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 444.41, ALogP 6.05, HBA 5, HBD 1, PSA 81.47, QED 0.26
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: RRCWAJVJCDGGKS-UQPWSHDPSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Competitive inhibition of HMG-CoA reductase by Dixon plot analysis
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 799.84, ALogP -1.86, HBA 11, HBD 11, PSA 332.75, QED 0.06
Compound (SMILES): O=C(CC(Nc1ccc([N+](=O)[O-])cc1)c1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1
InChIKey: OKFXILKFTJTOKG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor after 16 hrs by scintillation counting
Measurement: Ki = 636 nM (pChEMBL 6.199999809265137)
Descriptors: MW 448.83, ALogP 6.69, HBA 4, HBD 1, PSA 72.24, QED 0.25
Compound (SMILES): O=C(CC(Nc1ccc([N+](=O)[O-])cc1)c1ccc(C(F)(F)F)cc1)c1ccc(Br)cc1
InChIKey: JEMHPFWVOVZKFL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor after 16 hrs by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 493.28, ALogP 6.8, HBA 4, HBD 1, PSA 72.24, QED 0.22
Compound (SMILES): Cc1ccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)C2CCCCC2)cc1
InChIKey: AWYOCGCIYQEWJB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor after 16 hrs by scintillation counting
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 366.46, ALogP 5.54, HBA 4, HBD 1, PSA 72.24, QED 0.4
Compound (SMILES): COc1ccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)C2CCCCC2)cc1
InChIKey: ZZZQZZTYLVXHSC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor after 16 hrs by scintillation counting
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 382.46, ALogP 5.24, HBA 5, HBD 1, PSA 81.47, QED 0.38
Compound (SMILES): O=C(CC(Nc1ccc([N+](=O)[O-])cc1)C1CCCCC1)c1ccc(Br)cc1
InChIKey: GHECULMSYYJOBB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor after 16 hrs by scintillation counting
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 431.33, ALogP 5.99, HBA 4, HBD 1, PSA 72.24, QED 0.33
Compound (SMILES): Nn1c(C(F)(F)F)nc2ccccc2c1=O
InChIKey: VPEPFURGPALIFC-UHFFFAOYSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibition of Bacillus thermoproteolyticus thermolysin after 15 mins by microplate fluorescence analysis in presence of 0.5 to 2 mM substrate FaGLa
Measurement: Ki = 37900 nM (pChEMBL 4.420000076293945)
Descriptors: MW 229.16, ALogP 1.13, HBA 4, HBD 1, PSA 60.91, QED 0.69
Compound (SMILES): O=c1c2ccccc2nc(C(F)(F)F)n1-c1ccccc1
InChIKey: JRCSIJIHRYHSEY-UHFFFAOYSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibition of Bacillus thermoproteolyticus thermolysin after 15 mins by microplate fluorescence analysis in presence of 0.5 to 2 mM substrate FaGLa
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 290.24, ALogP 3.4, HBA 3, HBD 0, PSA 34.89, QED 0.69
Compound (SMILES): Cc1nc2ccccc2c(=O)n1N
InChIKey: IQOUPYQSZBDNAW-UHFFFAOYSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibition of Bacillus thermoproteolyticus thermolysin after 15 mins by microplate fluorescence analysis in presence of 0.5 to 2 mM substrate FaGLa
Measurement: Ki = 54900 nM (pChEMBL 4.260000228881836)
Descriptors: MW 175.19, ALogP 0.42, HBA 4, HBD 1, PSA 60.91, QED 0.59
Compound (SMILES): O=C(CC(Nc1ccc([N+](=O)[O-])cc1)C1CCCCC1)c1ccc(Cl)cc1
InChIKey: WHDYNTOHHUJBCQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor after 16 hrs by scintillation counting
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 386.88, ALogP 5.88, HBA 4, HBD 1, PSA 72.24, QED 0.37
Compound (SMILES): O=C(CC(Nc1ccc([N+](=O)[O-])cc1)C1CCCCC1)c1ccc(F)cc1
InChIKey: FFBFTWHDFGXBAD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor after 16 hrs by scintillation counting
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 370.42, ALogP 5.37, HBA 4, HBD 1, PSA 72.24, QED 0.4
Compound (SMILES): O=C(CC(Nc1ccc([N+](=O)[O-])cc1)C1CCCCC1)c1cccc(F)c1
InChIKey: IUZRAMZCEBNUIK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor after 16 hrs by scintillation counting
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 370.42, ALogP 5.37, HBA 4, HBD 1, PSA 72.24, QED 0.4
Compound (SMILES): COc1cccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)C2CCCCC2)c1
InChIKey: FDNUEWAYXCBDDX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor after 16 hrs by scintillation counting
Measurement: Ki = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 382.46, ALogP 5.24, HBA 5, HBD 1, PSA 81.47, QED 0.38
Compound (SMILES): O=C(CC(Nc1ccc([N+](=O)[O-])cc1)C1CCCCC1)c1ccc(Cl)c(Cl)c1
InChIKey: CLZXITGNUVWIEP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor after 16 hrs by scintillation counting
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 421.32, ALogP 6.54, HBA 4, HBD 1, PSA 72.24, QED 0.31
Compound (SMILES): Cc1ccc(-c2nc3ccccc3c(=O)n2-c2nccs2)cc1
InChIKey: OFOCYFHKXGXVAH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 319.39, ALogP 3.82, HBA 5, HBD 0, PSA 47.78, QED 0.56
Compound (SMILES): O=C(CC(Nc1ccc([N+](=O)[O-])cc1)C1CCCCC1)c1ccccc1
InChIKey: PONOGVXIIRSESP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor after 16 hrs by scintillation counting
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 352.43, ALogP 5.23, HBA 4, HBD 1, PSA 72.24, QED 0.42
Compound (SMILES): O=C(CC(Nc1ccc([N+](=O)[O-])cc1)C1CCCCC1)c1ccc(-c2ccccc2)cc1
InChIKey: QREDJWIIDQVKDI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor after 16 hrs by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 428.53, ALogP 6.9, HBA 4, HBD 1, PSA 72.24, QED 0.24
Compound (SMILES): O=C(CC(Nc1ccc([N+](=O)[O-])cc1)C1CCCCC1)c1ccc(C2CCCCC2)cc1
InChIKey: HOXLYYDYYIXZOP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor after 16 hrs by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 434.58, ALogP 7.28, HBA 4, HBD 1, PSA 72.24, QED 0.27
Compound (SMILES): Cc1ccc(C(=O)CC(Nc2cccc([N+](=O)[O-])c2)c2cccc(F)c2)cc1
InChIKey: RVMQWZWBBBUEFH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor after 16 hrs by scintillation counting
Measurement: Ki = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 378.4, ALogP 5.47, HBA 4, HBD 1, PSA 72.24, QED 0.34
Compound (SMILES): O=c1c2ccccc2nc(-c2ccccc2)n1-c1nccs1
InChIKey: SCAGTMXIFFGCAD-UHFFFAOYSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Binding affinity to Bacillus thermoproteolyticus Thermolysin assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 59300 nM (pChEMBL 4.230000019073486)
Descriptors: MW 305.36, ALogP 3.51, HBA 5, HBD 0, PSA 47.78, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)CC(Nc2ccc(C(F)(F)F)cc2)c2cccc(F)c2)cc1
InChIKey: GTKTZABDUWZNTK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor after 16 hrs by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 401.4, ALogP 6.58, HBA 2, HBD 1, PSA 29.1, QED 0.37
Compound (SMILES): Cc1ccc(C(=O)CC(Nc2ccc(F)cc2)c2cccc(F)c2)cc1
InChIKey: FBLDDBTTXDBIGE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor after 16 hrs by scintillation counting
Measurement: Ki = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 351.4, ALogP 5.7, HBA 2, HBD 1, PSA 29.1, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)CC(Nc2ccc(F)c(F)c2)c2cccc(F)c2)cc1
InChIKey: CERYSTJXCNLSTB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor after 16 hrs by scintillation counting
Measurement: Ki = 1214 nM (pChEMBL 5.920000076293945)
Descriptors: MW 369.39, ALogP 5.84, HBA 2, HBD 1, PSA 29.1, QED 0.55
Compound (SMILES): O=C(CC(Nc1ccc([N+](=O)[O-])cc1)c1ccco1)c1ccc(Cl)cc1
InChIKey: QUJQBNBSMHJFAG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 370.79, ALogP 5.27, HBA 5, HBD 1, PSA 85.38, QED 0.35
Compound (SMILES): CC(C)c1c(Cc2ccccc2)n(COCc2ccc(Cc3cccc(C(=O)/C=C(\O)C(=O)O)c3)cc2)c(=O)[nH]c1=O
InChIKey: MPDDAQPEONUSAZ-MIXAMLLLSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV 3B reverse transcriptase using [3H]TTP as a tracer by scintillation counting
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 568.63, ALogP 4.73, HBA 7, HBD 3, PSA 138.69, QED 0.13
Compound (SMILES): Cc1cc(C)cc(Cc2c(C(C)C)c(=O)[nH]c(=O)n2COCc2ccc(Cc3cccc(C(=O)/C=C(\O)C(=O)O)c3)cc2)c1
InChIKey: ZQOGAEJQXMTSMS-MNBJERMJSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV 3B reverse transcriptase using [3H]TTP as a tracer by scintillation counting
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 596.68, ALogP 5.34, HBA 7, HBD 3, PSA 138.69, QED 0.11
Compound (SMILES): CCc1c(Cc2ccccc2)n(COCc2ccc(Cc3cccc(C(=O)/C=C(\O)C(=O)O)c3)cc2)c(=O)[nH]c1=O
InChIKey: ZTGGMXDTCMGLMV-MIXAMLLLSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV 3B reverse transcriptase using [3H]TTP as a tracer by scintillation counting
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 554.6, ALogP 4.16, HBA 7, HBD 3, PSA 138.69, QED 0.14
Compound (SMILES): CCc1c(Cc2cc(C)cc(C)c2)n(COCc2ccc(Cc3cccc(C(=O)/C=C(\O)C(=O)O)c3)cc2)c(=O)[nH]c1=O
InChIKey: KWOXBTQBZVHKED-MNBJERMJSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV 3B reverse transcriptase using [3H]TTP as a tracer by scintillation counting
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 582.65, ALogP 4.78, HBA 7, HBD 3, PSA 138.69, QED 0.12
Compound (SMILES): CN(C)c1ccc(/C=N/N2C(=O)c3ccccc3NC2c2ccccc2)cc1
InChIKey: MMFKGZDUQXTJEY-LFVJCYFKSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibition of Bacillus thermoproteolyticus thermolysin after 15 mins by microplate fluorescence analysis in presence of 0.5 to 2 mM substrate FaGLa
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 370.46, ALogP 4.35, HBA 4, HBD 1, PSA 47.94, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)C[C@H](Nc2ccc([N+](=O)[O-])cc2)c2cccc(F)c2)cc1
InChIKey: HQCVWNZJFCYZOD-NRFANRHFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor after 16 hrs by scintillation counting
Measurement: Ki = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 378.4, ALogP 5.47, HBA 4, HBD 1, PSA 72.24, QED 0.34
Compound (SMILES): Cc1ccc(C(=O)C[C@@H](Nc2ccc([N+](=O)[O-])cc2)c2cccc(F)c2)cc1
InChIKey: HQCVWNZJFCYZOD-OAQYLSRUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor after 16 hrs by scintillation counting
Measurement: Ki = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 378.4, ALogP 5.47, HBA 4, HBD 1, PSA 72.24, QED 0.34
Compound (SMILES): CCC(c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1)N(CCCN(C)C)C(=O)c1ccc(Br)cc1
InChIKey: PZVLDHUUSWUATQ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 expressed in Escherichia coli assessed as microtubule-activated ATPase activity by spectrophotometry
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 595.97, ALogP 6.41, HBA 5, HBD 0, PSA 58.44, QED 0.21
Compound (SMILES): CC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32
InChIKey: RXPRRQLKFXBCSJ-GIVPXCGWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 354.45, ALogP 2.95, HBA 5, HBD 1, PSA 54.7, QED 0.84
Compound (SMILES): COc1ccccc1C(=O)N1CCC(C(=O)c2ccc(F)cc2)CC1
InChIKey: MSLVNCKQBBYFEE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 341.38, ALogP 3.57, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): COc1ccc(C(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)cc1
InChIKey: CZAGTVFDMNEGGN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 341.38, ALogP 3.57, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(COC)cc2Cl)cc1
InChIKey: JWQGYZZEOABZKH-ZQGJOIPISA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in african green monkey COS7 cells assessed as inhibition of [14C]alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 436.93, ALogP 2.15, HBA 6, HBD 4, PSA 99.38, QED 0.53
Compound (SMILES): C=CCOCc1cc(Cl)c(Cc2ccc(CC)cc2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: YCPICDNLSPCVHC-RXFVIIJJSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in african green monkey COS7 cells assessed as inhibition of [14C]alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 462.97, ALogP 2.71, HBA 6, HBD 4, PSA 99.38, QED 0.34
Compound (SMILES): CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(COCCO)cc2Cl)cc1
InChIKey: VMKXALKMLJJDTP-SJSRKZJXSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in african green monkey COS7 cells assessed as inhibition of [14C]alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 466.96, ALogP 1.52, HBA 7, HBD 5, PSA 119.61, QED 0.36
Compound (SMILES): O=c1[nH]c(-c2ccc(Cl)cc2)nc2ccccc12
InChIKey: AKHUKZJZNGHOJU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 (unknown origin) by fluorescence analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 256.69, ALogP 3.24, HBA 2, HBD 1, PSA 45.75, QED 0.73
Compound (SMILES): O=c1[nH]c(-c2ccc([N+](=O)[O-])cc2)nc2ccccc12
InChIKey: PDSXUXCWTDUVSZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of N-terminal GST-tagged human TNKS-2 (849 to 1166 residues) expressed in in insect sf21 cells preincubated for 2 hrs followed by substrate addition measured after 30 mins
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 267.24, ALogP 2.5, HBA 4, HBD 1, PSA 88.89, QED 0.57
Compound (SMILES): CC(C)=NN1C(=O)c2ccccc2NC1(C)C
InChIKey: IYFQTKRPLULTFL-UHFFFAOYSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibition of Bacillus thermoproteolyticus thermolysin after 15 mins by microplate fluorescence analysis in presence of 0.1 M substrate FaGLa
Measurement: IC50 = 247.7 nM (pChEMBL 6.610000133514404)
Descriptors: MW 231.3, ALogP 2.69, HBA 3, HBD 1, PSA 44.7, QED 0.76
Compound (SMILES): O=C1c2ccccc2NC(c2ccccc2)N1/N=C/c1ccccc1
InChIKey: XDNVQLYIILLRDP-PXLXIMEGSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 327.39, ALogP 4.29, HBA 3, HBD 1, PSA 44.7, QED 0.73
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(C(=O)c2ccccc2)CC1
InChIKey: QQLJBRVQBGRWLJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 311.36, ALogP 3.56, HBA 2, HBD 0, PSA 37.38, QED 0.81
Compound (SMILES): CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(COCCOC)cc2Cl)cc1
InChIKey: JAAKCPJMYZNUIK-RXFVIIJJSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in african green monkey COS7 cells assessed as inhibition of [14C]alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.99, ALogP 2.17, HBA 7, HBD 4, PSA 108.61, QED 0.39
Compound (SMILES): CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(COCCF)cc2Cl)cc1
InChIKey: UIWPNULITLPLPU-SJSRKZJXSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in african green monkey COS7 cells assessed as inhibition of [14C]alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 468.95, ALogP 2.49, HBA 6, HBD 4, PSA 99.38, QED 0.42
Compound (SMILES): CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(COCC(F)F)cc2Cl)cc1
InChIKey: PUXBIQNREQEAEK-ZXGKGEBGSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in african green monkey COS7 cells assessed as inhibition of [14C]alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.94, ALogP 2.79, HBA 6, HBD 4, PSA 99.38, QED 0.43
Compound (SMILES): C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O
InChIKey: SDHTXBWLVGWJFT-XKCURVIJSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS-stimulated mouse bone marrow-derived macrophages assessed as reduction in IL-1beta secretion preincubated for 30 mins followed by nigericin addition and measured after 30 mins by ELISA
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 364.44, ALogP 0.38, HBA 6, HBD 4, PSA 107.22, QED 0.46