lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H]1N=C(c2ccccc2O)S[C@@H]1C
InChIKey: WSMFZWOSGRIXPV-DGFSRKRXSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-CT from human 5-HT1D receptor expressed in HEKT cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 388.45, ALogP 1.27, HBA 7, HBD 3, PSA 116.67, QED 0.64
Compound (SMILES): Nc1nc(Nc2cnn(C3CC3)c2)nc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)n1
InChIKey: VXTZJDZIRRNTKP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal DYKDDDDK tagged biotinylated activated human recombinant BTK using FITC-labeled Srctide peptide substrate by mobility shift assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 524.56, ALogP 4.21, HBA 10, HBD 3, PSA 136.77, QED 0.29
Compound (SMILES): COc1ccc(COC[C@H]2O[C@@H](O[C@@H]3[C@@H](O)[C@H](O[C@H]4O[C@H](CN)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](N)C[C@H]3N)[C@H](O)[C@@H](N)[C@@H]2OCc2ccc(OC)cc2)cc1
InChIKey: PAEFMESOZSPQRM-WPQJOJLOSA-N
Target: Gap junction beta-2 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P29033
Assay: Inhibition of recombinant human Cx26 expressed in Escherichia coli LB2003 assessed as reduction in cell growth measured after 18 hrs
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 724.81, ALogP -2.83, HBA 17, HBD 9, PSA 279.07, QED 0.09
Compound (SMILES): CC[C@](C)(NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccncc1)NC(=O)[C@](C)(CC)NC(=O)[C@H]1C[C@H](O)CN1C(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: GKZAZQRYHHGKLK-UBKVOEGKSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human neuropeptide Y2 receptor expressed in CHO cell membranes incubated for 60 mins by TopCount based method
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 1781.14
Compound (SMILES): Brc1nc2n(c1Br)C[C@]1(CN3CCC1CC3)O2
InChIKey: MQBBQJBNXQVSMC-NSHDSACASA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in HEK293 cells co-expressing human RIC-3 assessed as increase in calcium flux measured for 2 mins by Fluo-4 AM dye based FLIPR assay
Measurement: EC50 = 4030 nM (pChEMBL 5.389999866485596)
Descriptors: MW 363.05, ALogP 2.26, HBA 4, HBD 0, PSA 30.29, QED 0.71
Compound (SMILES): NCCCCCCn1cc(CCCCN2CCC(c3ccc(-c4cc(C(=O)O)cc5cc(-c6ccc(C(F)(F)F)cc6)ccc45)cc3)CC2)nn1
InChIKey: UFIMBHYPDHTMKA-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of MRS4174 from human P2Y14R expressed in CHO cells preincubated for 30 mins followed by MRS4174 addition measured after 30 mins by flow cytometric method
Measurement: IC50 = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 697.85, ALogP 9.2, HBA 6, HBD 2, PSA 97.27, QED 0.11
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCCC(=O)c4ccccc43)cc2)n1
InChIKey: CHFBCWUHPUVZJU-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]-AVP from human V1A receptor expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 345.4, ALogP 3.8, HBA 4, HBD 0, PSA 55.2, QED 0.71
Compound (SMILES): Cc1nnc2sc(C(=O)N3CC(c4cccc(F)c4)C3C)c(N)c2c1C
InChIKey: VVSZXIDQYRKLBW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 1455 nM (pChEMBL 5.840000152587891)
Descriptors: MW 370.45, ALogP 3.66, HBA 5, HBD 1, PSA 72.11, QED 0.75
Compound (SMILES): COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)[C@@H](C)C(=O)N2C
InChIKey: DYQPKOGFUIEBMS-KRWDZBQOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) incubated for 1 hr by AlphaScreen biotin-JQ1 competition assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 507.64, ALogP 3.17, HBA 8, HBD 2, PSA 102.93, QED 0.61
Compound (SMILES): O=S(=O)(Oc1ccc(F)cc1)C1CC2OC1C(c1ccc(/C=C/c3cc(O)cc(O)c3)cc1)=C2c1ccc(O)cc1
InChIKey: QSWXQQIKAKWICO-OWOJBTEDSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha LBD after 2 hrs in absence of light by competitive fluorometric binding assay
Measurement: Ki = 159.36 nM (pChEMBL 6.800000190734863)
Descriptors: MW 572.61, ALogP 5.97, HBA 7, HBD 3, PSA 113.29, QED 0.18
Compound (SMILES): N#Cc1c(N)nc(SCc2ncc[nH]2)c(C#N)c1-c1ccc(OCC2CC2)cc1
InChIKey: SEHVZOJKPYLYHJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 402.48, ALogP 3.88, HBA 7, HBD 2, PSA 124.4, QED 0.57
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccc(OCCCCCCCN4CCC(C)CC4)cc3o2)cc1
InChIKey: NOCUIXKHGNZMOQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat brain AChE using acetylthiocholine iodide as substrate by spectroscopic method
Measurement: IC50 = 57.2 nM (pChEMBL 7.239999771118164)
Descriptors: MW 463.62, ALogP 6.53, HBA 5, HBD 0, PSA 51.91, QED 0.3
Compound (SMILES): O=C(CC1c2ccccc2-c2cncn21)NCc1cccnc1
InChIKey: XRZXKDHNDZCOCH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human IFN-gamma stimulated human HeLa cells assessed as inhibition of kynurenine production using L-tryptophan substrate incubated for 24 hrs
Measurement: IC50 = 82120 nM (pChEMBL 4.090000152587891)
Descriptors: MW 304.35, ALogP 2.55, HBA 4, HBD 1, PSA 59.81, QED 0.81
Compound (SMILES): Cn1c(-c2ccccc2)cc2cc([N+](=O)[O-])ccc21
InChIKey: OEBSQOZGZHYXPE-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19A1 (unknown origin) preincubated with NADPH followed by DBF substrate addition after 30 mins by fluorescence based assay
Measurement: IC50 = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 252.27, ALogP 3.75, HBA 3, HBD 0, PSA 48.07, QED 0.51
Compound (SMILES): CC(=O)Nc1ccc(C(=O)N/N=C/c2ccc(C(C)(C)C)cc2)cc1
InChIKey: NPNCSVHAFJKMKU-FYJGNVAPSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Partial agonist activity at human N-terminal alphaHis-SUMO-tagged ERRgamma-LBD (229 to 458 residues) expressed in Escherichia coli BL21 gold (DE3) cells assessed as decrease in RIP140 peptide recruitment after 2 hrs by TR-FRET assay
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 337.42, ALogP 3.71, HBA 3, HBD 2, PSA 70.56, QED 0.66
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)Nc1cncc(-c2ccncc2)c1
InChIKey: WVLJMVAZVQWWJK-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNAP (unknown origin) in whole blood using pNPP as substrate
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 375.84, ALogP 3.61, HBA 5, HBD 1, PSA 81.18, QED 0.74
Compound (SMILES): CC[C@](C)(NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccncc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]1CCCN1C(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: WRVRXHDHGRAKCT-QMNFWDIPSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human neuropeptide Y2 receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 120 mins by liquid scintillation counting method
Measurement: EC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 1822.2
Compound (SMILES): O=C1C(Cc2ccccc2)N(S(=O)(=O)c2cccc(Br)c2)C(=O)C(Cc2ccccc2)N1S(=O)(=O)c1cccc(Br)c1
InChIKey: CVKQJOMLCYQJQV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured for 20 mins at 1 min interval by Ellman's method
Measurement: IC50 = 76.75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 732.47, ALogP 5.18, HBA 6, HBD 0, PSA 108.9, QED 0.25
Compound (SMILES): Cn1c(Cl)c2c(c1C(=O)NCc1ccccc1OCCC(F)(F)F)CCC(C)(C)C2
InChIKey: LVGXCEUSAHWSLB-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant human Cav3.1 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 20 mins measured at 10 secs interval for 2 to 6 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 442.91, ALogP 5.45, HBA 3, HBD 1, PSA 43.26, QED 0.65
Compound (SMILES): CCNc1ncc(-c2ccc(C3=CCN(C(=O)CN4CC[C@@](SC)(C(=O)Nc5ccc6[nH]nc(-c7ccnc(C)c7)c6c5)C4)CC3)cc2)s1
InChIKey: QNHMLINXJJNRFH-QNGWXLTQSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1 (unknown origin) using peptide substrate measured after 45 mins by IMAP assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 692.91, ALogP 6.55, HBA 9, HBD 3, PSA 119.14, QED 0.15
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(O)C(=O)Nc3ccc(C(=O)O)cc3F)ccc21
InChIKey: AANFHDFOMFRLLR-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Agonist activity at GAL4 DNA-binding domain-tagged RARgamma (unknown origin) ligand-binding domain expressed in human HG5LN cells incubated for 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 399.46, ALogP 4.55, HBA 3, HBD 3, PSA 86.63, QED 0.7
Compound (SMILES): O=c1[nH]c2cc(Cl)c(Cl)cc2n1[C@H]1CCN(Cc2ccc(Br)cc2)C1
InChIKey: OLYXFPSWEOFHTO-ZDUSSCGKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 1 hr by scintillation counting method
Measurement: EC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 441.16, ALogP 4.85, HBA 3, HBD 1, PSA 41.03, QED 0.63
Compound (SMILES): Cn1cc(Nc2nc(N)cc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)cc1C#N
InChIKey: RXUWRDOQVZLKKU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal DYKDDDDK tagged and biotinylated BTK activated form (unknown origin) using FITC-labeled Srctide substrate and ATP by microfluidic mobility shift assay
Measurement: IC50 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 521.56, ALogP 4.49, HBA 9, HBD 3, PSA 134.78, QED 0.3
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=C\c1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: JSPMIGNAVFFBER-RGEXLXHISA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 5 mins by ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 372.43, ALogP 3.29, HBA 5, HBD 0, PSA 59.6, QED 0.66
Compound (SMILES): Cc1ccc(Cc2cc(=O)n3c(c2N(C)C)SCC3C(=O)O)c2ccccc12
InChIKey: JKRFTQGEDGJQEE-UHFFFAOYSA-N
Target: Listeriolysin regulatory protein (SINGLE PROTEIN), Listeria monocytogenes serovar 1/2a (strain ATCC BAA-679 / EGD-e)
UniProt: P22262
Assay: Binding affinity to Listeria monocytogenes 6-His-tagged PrfA expressed in Escherichia coli BL21 (DE3) pLysS assessed as inhibition of protein binding with biotinylated hpt-DNA by SPR method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 394.5, ALogP 3.7, HBA 5, HBD 1, PSA 62.54, QED 0.73
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)Nc1cncc(C(=O)Nc2ccccc2)c1
InChIKey: OCWDSUODYNEXAD-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNAP (unknown origin) using PPi as substrate
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 417.87, ALogP 3.8, HBA 5, HBD 2, PSA 97.39, QED 0.64
Compound (SMILES): O=C(c1cccs1)N1CCN(C2CC(=O)N(c3ccc(Oc4ccccc4)cc3)C2)CC1
InChIKey: GGKBQPUVIKJBJH-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of His-tagged human MAGL expressed in Escherichia coli BL21(DE3) assessed as reduction in arachidonic acid production from 2-arachidonoylglycerol pre-incubated for 60 mins by mass spectrometry
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 447.56, ALogP 4.1, HBA 5, HBD 0, PSA 53.09, QED 0.59
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)O)c1cccc(-c2ccccc2)c1
InChIKey: AWEBQXBJTFVNOH-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human PAI-1 assessed as remaining enzyme activity by measuring p-nitroaniline release pre-incubated for 15 mins before 2 nM Spectrozyme tPA substrate addition for 15 mins using 5 nM enzyme and chromogenic substrate S-2288 by spectrophotometry
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 351.79, ALogP 4.96, HBA 2, HBD 2, PSA 66.4, QED 0.7
Compound (SMILES): CC(C)(O)COc1ccc(C(N)=O)c(O[C@H]2CCN(C(=O)Cc3ccc(OC(F)(F)F)cc3)C[C@@H]2F)c1
InChIKey: AUTGNDRENPBZKA-PMACEKPBSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Antagonist activity at prolink-tagged TrkA in human U2OS cells assessed as inhibition of beta-NGF-induced receptor phosphorylation by measuring reduction in EA-tagged SH2 protein recruitment preincubated for 30 mins followed by beta-NGF stimulation measured after 2 hrs by PathHunter enzyme complementation assay
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 528.5, ALogP 3.39, HBA 6, HBD 2, PSA 111.32, QED 0.48
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCCC(N(C)C)c4ccccc43)cc2)n1
InChIKey: QXGRXDKEUNNREG-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]-AVP from human V1A receptor expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki = 741 nM (pChEMBL 6.130000114440918)
Descriptors: MW 374.49, ALogP 4.22, HBA 4, HBD 0, PSA 41.37, QED 0.69
Compound (SMILES): CC(C)CC(N)B(O)O
InChIKey: BMGMQYRPZOGZFU-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 130.98
Compound (SMILES): Cc1cc(C)c2cc(C(=O)NC3CN(c4cccc(Cl)n4)C3)ccc2n1
InChIKey: JVZWFRRJDIPIDX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation of rat M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 366.85, ALogP 3.52, HBA 4, HBD 1, PSA 58.12, QED 0.72
Compound (SMILES): O=C(NCCCCCCCn1nnc(-c2cccc(Cl)c2)n1)Oc1cccnc1
InChIKey: MCSAWHPCIJPPEL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain microsomal FAAH using N-(2-hydroxyethyl)-4-pyren-1-yl-butanamide as substrate after 60 mins by RP HPLC based fluorescence assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 414.9, ALogP 4.13, HBA 7, HBD 1, PSA 94.82, QED 0.5
Compound (SMILES): CCn1cc(-c2ccccc2)nc1[C@@H]1CCCN1C(=O)[C@H](CC1CCCC1)NC(=O)[C@H](CN)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(C)=O)C(C)C
InChIKey: WPGWVGAREBBLSP-ABSZIYDWSA-N
Target: Protein AF-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P42568
Assay: Displacement of N-Flu-DOT1L from MBP-tagged AF9 (unknown origin) (487 to 568 residues) expressed in Escherichia coli BL21(DE3) measured after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 818.08, ALogP 3.42, HBA 9, HBD 5, PSA 200.86, QED 0.15
Compound (SMILES): O=C(NCC(Cc1ccc(F)cc1)N1CCC2(CC1)COC2)C1(c2ccc(F)cc2)CCCC1
InChIKey: WEPCSTDZJUIXJH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at full length human TRPA1 oS5 chimera containing (870 to 896 residues) expressed in 293-T-REx cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.59, ALogP 4.62, HBA 3, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): O=C(O)CCc1ccc(OCc2c(C(F)(F)F)ccn2-c2ccc(F)cc2)cc1C(F)(F)F
InChIKey: GFTPHPGCEBWWJF-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at recombinant human GPR120 short isoform expressed in HEK293 cells assessed as intracellular calcium flux measured for 300 secs at 1 sec time interval by Fluo-4 NW based FLIPR assay
Measurement: EC50 = 834 nM (pChEMBL 6.079999923706055)
Descriptors: MW 475.36, ALogP 6.25, HBA 3, HBD 1, PSA 51.46, QED 0.41
Compound (SMILES): Cn1nc(-c2cnc3ccccc3c2)c2cc(NCc3cc(F)ccc3S(C)(=O)=O)ccc21
InChIKey: ZUOYFGAINGZVGF-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of sirtuin 1 (unknown origin)
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 460.53, ALogP 4.94, HBA 6, HBD 1, PSA 76.88, QED 0.38
Compound (SMILES): N#CCC(=O)N1CC=C(c2cc3c(-c4cccc(N5CCOc6cc(C7CC7)cc(F)c6C5=O)c4CO)ccnc3[nH]2)CC1
InChIKey: ZFHWVNBXUFXNKH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Mus musculus
UniProt: P35991
Assay: Inhibition of C57BL/6J mouse BTK assessed as decrease in anti-mouse IgM antibody stimulated BCR mediated CD69 upregulation preincubated for 30 mins followed by antibody challenge after 18 to 24 hrs by flow cytometry
Measurement: IC50 = 51.2 nM (pChEMBL 7.289999961853027)
Descriptors: MW 591.64, ALogP 5.31, HBA 6, HBD 2, PSA 122.55, QED 0.31
Compound (SMILES): CCCCCCNc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1
InChIKey: JAQCTOUVCRGXJK-FMKGYKFTSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in 1321N1 cells assessed as [3H]-inositol phosphate accumulation measured after 90 mins by anion exchange chromatographic method
Measurement: EC50 = 26340 nM (pChEMBL 4.579999923706055)
Descriptors: MW 567.32, ALogP 0.2, HBA 13, HBD 7, PSA 256.43, QED 0.12
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3nn(C)c4ccccc34)c12
InChIKey: LJJRENIONCCAPC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 DE3 cells after 30 mins by Flourescence polarization assay
Measurement: IC50 = 74.9 nM (pChEMBL 7.130000114440918)
Descriptors: MW 424.46, ALogP 4.95, HBA 7, HBD 1, PSA 94.65, QED 0.43
Compound (SMILES): C/C(=C\CO)CC/C=C(\C)CC/C=C(\C)COc1cc(C)c(C(=O)O)c(O)c1
InChIKey: PIHUVWBBASCOTE-HRKXERGNSA-N
Target: Alternative oxidase, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q26710
Assay: Inhibition of recombinant Trypanosoma brucei brucei alternative oxidase using ubiquinol-1 as substrate incubated for 2 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 388.5, ALogP 5.17, HBA 4, HBD 3, PSA 86.99, QED 0.46
Compound (SMILES): CCC(CC)C(=O)Nc1n[nH]c2ncc(-c3ccc(O)cc3)cc12
InChIKey: VWRJCJNRMRUFIS-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human CDK2/cyclin A using Ulight-CFFKNIVTPRTPPPSQGK-amide as substrate after 15 mins by fluorescence assay relative to control
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 324.38, ALogP 3.71, HBA 4, HBD 3, PSA 90.9, QED 0.67
Compound (SMILES): O=C1NC2(CCCCCC2)Nc2cc(-c3ccncc3)sc21
InChIKey: FCNATYJSJSHBTN-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human Cdc7 (1 to 574 residues)/human N-terminal GST-tagged DBF4 (1 to 674 residues) expressed in baculovirus expression system using His-tagged MCM2 as substrate preincubated for 10 mins followed by ATP addition by HTRF assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 313.43, ALogP 4.02, HBA 4, HBD 2, PSA 54.02, QED 0.84
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)[C@@H](C)OCCN3S(C)(=O)=O
InChIKey: JCAVFAXJSKCARJ-GFCCVEGCSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A polymerase L31V/Y93H double mutant infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 624 nM (pChEMBL 6.210000038146973)
Descriptors: MW 432.47, ALogP 3.46, HBA 5, HBD 1, PSA 88.85, QED 0.68
Compound (SMILES): Cn1ncc2c(N3CCC(C)(C#N)CC3)c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc21
InChIKey: BPDXDPDWTNLLSJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 5230 nM (pChEMBL 5.28000020980835)
Descriptors: MW 445.55, ALogP 0.82, HBA 8, HBD 0, PSA 115.43, QED 0.69
Compound (SMILES): Cn1nccc1-c1ncnc2c1cnn2CCN1CCCCC1
InChIKey: DQMNTRUECKRHDK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from recombinant human sigma1 receptor expressed in HEK293 cell membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 311.39, ALogP 1.71, HBA 7, HBD 0, PSA 64.66, QED 0.73
Compound (SMILES): Cc1cc(Oc2ccc(/C=C3\SC(=O)N([C@@H](Cc4ccccc4)C(=O)O)C3=O)cc2)cc(C)c1Cl
InChIKey: WHQCEBGRPIFZAW-PZLPMSIKSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak-BH3 peptide binding to MCL1 (172 to 371 residues) (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 508, ALogP 6.48, HBA 5, HBD 1, PSA 83.91, QED 0.37
Compound (SMILES): NC(=O)c1c(NC(=O)COCc2cc(-c3cccs3)on2)sc2c1CCCC2
InChIKey: NRPUXFKWYPJDFT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: Inhibition of human USP2a (258 to 605 residues) expressed in Escherichia coli BL21(DE3) using Ub-AMC as substrate incubated for 30 mins measured at 30 secs interval by fluorescence assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 417.51, ALogP 3.6, HBA 7, HBD 2, PSA 107.45, QED 0.61
Compound (SMILES): C#C[C@@]1(F)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC
InChIKey: OSKLEFPHWDYEAV-CQWIVBSLSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of wild-type HCV genotype 1b BK NS5B Cdelta55 RNA dependent RNA polymerase using RNA as substrate after 1 hr in presence of NTPs by [33P]-CTP based topcount assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 510.15, ALogP -1.52, HBA 11, HBD 6, PSA 244.14, QED 0.17
Compound (SMILES): Cc1cc(CCN2CCOCC2)c(C#N)cc1Nc1nccc(-c2cc(C#N)c3c(c2)[C@@](C)(CO)CN3)n1
InChIKey: VQBPWNWQPUQVHN-GDLZYMKVSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of MAP3K14 in human L363 assessed as decrease in IKKalpha phosphorylation level after 2 hrs by sandwich immuno assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 509.61, ALogP 3.49, HBA 9, HBD 3, PSA 130.12, QED 0.44
Compound (SMILES): COc1cc2c(cc1OC1CCCC1)CN(C(=O)c1cccc(Cl)c1)CC2
InChIKey: SPEMXTDQMPIMLB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U937 cells-derived PDE4B using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 20460 nM (pChEMBL 4.690000057220459)
Descriptors: MW 385.89, ALogP 4.87, HBA 3, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): O=c1[nH]c2c(Cl)cccc2n1C1CCN(Cc2ccc(Br)cc2F)CC1
InChIKey: LUBIYWHRBSIOMS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 1 hr by scintillation counting method
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 438.73, ALogP 4.72, HBA 3, HBD 1, PSA 41.03, QED 0.64
Compound (SMILES): CC1C(=O)N(C)c2ccc(C(=O)N3CCc4ccccc43)nc2N1C1CC1
InChIKey: JQXBXHQMQGQGQT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FITC-JQ1 from His6-tagged BRD4 bromodomain-1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 4 hrs by fluorescence anisotropy method
Measurement: IC50 = 238.5 nM (pChEMBL 6.619999885559082)
Descriptors: MW 362.43, ALogP 2.62, HBA 4, HBD 0, PSA 56.75, QED 0.82
Compound (SMILES): CC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)/C=C/c2cc3ccccc3o2)cc1
InChIKey: RYAREQSGNCVIAQ-VAWYXSNFSA-N
Target: Ribonuclease P protein component (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0H5
Assay: Inhibition of Staphylococcus aureus RnpA-mediated mRNA degradation after 15 to 30 mins by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 437.52, ALogP 3.67, HBA 5, HBD 3, PSA 92.6, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\NC(=O)/C(=C3/C(=O)N(Cc4ccccc4)c4ccc(Br)cc43)S2)cc1
InChIKey: ZSQGYEQCPHGMKH-MRCUWXFGSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki = 9269.7 nM (pChEMBL 5.03000020980835)
Descriptors: MW 569.46, ALogP 3.91, HBA 6, HBD 2, PSA 121.93, QED 0.46
Compound (SMILES): COc1ccc(C2(C(=O)N3CCN(c4ncnc5[nH]cc(Br)c45)CC3)CCNCC2)cc1
InChIKey: LCIDHSXQGMOCHZ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin) using biotinylated-STK as substrate after 45 mins by HTRF assay
Measurement: IC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 499.41, ALogP 2.7, HBA 6, HBD 2, PSA 86.38, QED 0.57
Compound (SMILES): c1cc(-c2ccc3ncn(C4CCCNC4)c3c2)c2cc[nH]c2n1
InChIKey: AQEKNBSYTNWHCW-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of full-length N-terminal GST-fused human PKC-iota expressed in baculovirus expression system using (5FAM) RFARKGSLRQKNV as substrate after 60 mins by caliper assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 317.4, ALogP 3.5, HBA 4, HBD 2, PSA 58.53, QED 0.59
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2CF)n1)c1cn(-c2ccc(C(F)(F)F)cc2)cn1
InChIKey: ULTZLMKTFYRMFK-WFASDCNBSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) expressed in HCT116 cells assessed as reduction in 2-HG levels after 48 hrs by LC-MS/MS analysis
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 450.4, ALogP 4.15, HBA 7, HBD 1, PSA 85.17, QED 0.57
Compound (SMILES): Cc1cccc(NC(=O)c2nnc(C(=O)Nc3ccc(OCC(=O)O)cc3)s2)c1C
InChIKey: ZYWNBFYZYUNTFV-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40/FFA1 expressed in CHO cells assessed as increase in calcium flux at 1 uM by Fluo-8 AM dye based FLIPR method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.45, ALogP 3.12, HBA 7, HBD 3, PSA 130.51, QED 0.53
Compound (SMILES): CCN[C@@H]1CCC=C(c2ccc(F)cc2)[C@H]1COc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.Cl
InChIKey: MYDFMWYCZIARRD-IUFJOMBNSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in CHO-K1 cells at -120 mV holding potential incubated over 5 mins measured at 15 secs interval by Qpatch clamp assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 540.06, ALogP 5.73, HBA 6, HBD 2, PSA 80.32, QED 0.36
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](C)N)C(=O)N[C@@H](Cc2ccc(C#Cc3ccccc3)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: LWPABDJNWSXGPM-CNZATWHVSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human UT receptor expressed in HEK293 cells co-expressing beta-arrestin1-polycistronic BRET biosensor assessed as induction of beta-arrestin1 recruitment measured for 5 mins by luminescence detection based BRET assay
Measurement: EC50 = 3311.31 nM (pChEMBL 5.480000019073486)
Descriptors: MW 1117.36
Compound (SMILES): O=C1CN(S(=O)(=O)c2ccc(Br)cc2)C(=O)CN1S(=O)(=O)c1ccc(Br)cc1
InChIKey: BRYVXLBZZFSISP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured for 20 mins at 1 min interval by Ellman's method
Measurement: IC50 = 81.84 nM (pChEMBL 7.090000152587891)
Descriptors: MW 552.22, ALogP 1.96, HBA 6, HBD 0, PSA 108.9, QED 0.57
Compound (SMILES): COc1cc2c(cc1OC)Nc1nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c1N=C2
InChIKey: JXOQUELCIRVNIH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet (unknown origin) using poly(Glu, Tyr)4:1 substrate and ATP incubated fro 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 585.57, ALogP 6.33, HBA 8, HBD 3, PSA 123.17, QED 0.18
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3cn4c(-c5ccc(C#N)cc5)cnc4cn3)cc2)CC1
InChIKey: LXZQZRCDEXIVBU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 5 mins followed by NADPH addition by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 422.49, ALogP 3.32, HBA 6, HBD 0, PSA 77.53, QED 0.51
Compound (SMILES): CCCN(C(=O)c1ccc(=O)[nH]c1)C(C(=O)Nc1ccc(C(C)(C)C)cc1)c1ccc(OC)cc1
InChIKey: GBZISXYXYVOTCC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY-cholesterol from human His-tagged RORgammat after 20 mins by TR-FRET assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 475.59, ALogP 4.91, HBA 4, HBD 2, PSA 91.5, QED 0.48
Compound (SMILES): CC[C@@](C)(NC(=O)[C@H]1CCCN1C(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: BPEZTNAOMYISNR-SUNIPKRLSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human neuropeptide Y2 receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 120 mins by liquid scintillation counting method
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 1793.2
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cccc(-c3nc(N)nc(Nc4ccc(N5CCOCC5)cc4)n3)c2CO)cc1
InChIKey: GPRAKYUDBHGNRD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal DYKDDDDK tagged biotinylated activated human recombinant BTK using FITC-labeled Srctide peptide substrate by mobility shift assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 553.67, ALogP 4.74, HBA 9, HBD 4, PSA 138.52, QED 0.26
Compound (SMILES): Cl.Nc1ccc(OCc2cccc(F)c2)cc1
InChIKey: YVZBGEKZPDVZOF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using benzylamine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based spectrophotometric assay
Measurement: IC50 = 2483 nM (pChEMBL 5.610000133514404)
Descriptors: MW 217.24, ALogP 2.99, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): CC1=C(CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)c2cc(F)ccc2/C1=C/c1ccc([S+](C)[O-])cc1
InChIKey: HUTIYVVTBLDZMG-MFKUBSTISA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 64.9 nM (pChEMBL 7.190000057220459)
Descriptors: MW 538.67, ALogP 4.29, HBA 4, HBD 2, PSA 112.32, QED 0.42
Compound (SMILES): C=CC(=O)NC1Cn2c(c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1=C
InChIKey: KJRVCMVPIKELBC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant full-length N-terminal His-tagged human BTK C481S mutant expressed in baculovirus infected Sf9 insect cells using Poly(Glu, Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 463.6 nM (pChEMBL 6.329999923706055)
Descriptors: MW 423.48, ALogP 4.17, HBA 6, HBD 2, PSA 95.06, QED 0.47
Compound (SMILES): COc1ccc(/C=N/NC(=O)CCCn2c(NCc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)c(O)c1
InChIKey: VIWWFFQWMHWPCF-LQKURTRISA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human GST-tagged PDE4B expressed in baculovirus infected Sf9 insect cells using cAMP as substrate after 10 mins by PDE-Glo Phosphodiesterase Assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 519.56, ALogP 1.69, HBA 11, HBD 3, PSA 144.77, QED 0.21
Compound (SMILES): N=c1cc(Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)n2[nH]c(=S)sc2n1
InChIKey: UZHPLOXKYQNQOE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate incubated for 5 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 432.52, ALogP 2.27, HBA 10, HBD 4, PSA 140.92, QED 0.35
Compound (SMILES): COCC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nc3c(s2)CN(c2ccncc2)CC3)c1
InChIKey: DGZGOICGFKDGPA-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human liver glucokinase 2 assessed as reduction in NADH production in presence of 5 mM glucose by G6PDH coupled assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 594.72, ALogP 4.96, HBA 10, HBD 1, PSA 119.95, QED 0.27
Compound (SMILES): COCCOCOc1ccc(-c2ccc(C(=O)O)cc2OC)cc1-c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: OQAVFHFHWXHPBW-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Agonist activity at GAL4 DNA-binding domain-tagged RARgamma (unknown origin) ligand-binding domain expressed in human HG5LN cells incubated for 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 518.65, ALogP 7.08, HBA 5, HBD 1, PSA 74.22, QED 0.23
Compound (SMILES): CCc1noc2cc(OCCCCCN3CCN(c4ccnc(N)c4)S3(=O)=O)ccc12
InChIKey: BUQKLCVMWVGGAS-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Enterovirus A71
UniProt: Q66478
Assay: Inhibition of Enterovirus 71 Shenzhen/120F1/09 capsid infected in human RD cells assessed as reduction in virus-induced cell death after 72 hrs by CCK-8 assay
Measurement: EC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 445.55, ALogP 2.98, HBA 7, HBD 1, PSA 114.79, QED 0.5
Compound (SMILES): CC[Si](CC)(CC)c1ccc(N2[C@@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)CC[C@H]2c2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)cc2)cc1
InChIKey: CZTPXCSBMCSWAB-NJOZSNDBSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 > 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 952.28
Compound (SMILES): COc1ccc(C(=O)Nc2csc([C@]34CO[C@@H](C)C[C@H]3CSC(N)=N4)n2)cc1
InChIKey: GXIAISRUEUDWOT-BLWXERESSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells transfected with wild type APP assessed as reduction in soluble portion of APPbeta level in cells incubated for overnight by ELISA
Measurement: IC50 = 0.034 nM (pChEMBL 10.470000267028809)
Descriptors: MW 418.54, ALogP 3.09, HBA 8, HBD 2, PSA 98.83, QED 0.79
Compound (SMILES): Oc1ccc(F)cc1/C=N/c1ccc(OCc2ccccc2)cc1
InChIKey: CJQKGKWLKZJKLJ-LPYMAVHISA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by fluorescence-based Amplex Red MAO assay
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 321.35, ALogP 4.86, HBA 3, HBD 1, PSA 41.82, QED 0.68
Compound (SMILES): CC(C)(C)c1ccc(CCNC(=O)c2ccc(O)cc2Cl)cc1
InChIKey: VVIHTYJJYKPKNU-UHFFFAOYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Agonist activity at human N-terminal alphaHis-SUMO-tagged ERRgamma-LBD (229 to 458 residues) expressed in Escherichia coli BL21 gold (DE3) cells assessed as decrease in RIP140 peptide recruitment after 2 hrs by TR-FRET assay
Measurement: EC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 331.84, ALogP 4.32, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): CCCCCCCCn1c(-c2ccc(-c3ccc4c(c3)OCO4)cc2)nc2cc(C(=O)OCC)ccc21
InChIKey: YKFFWFIAASZTOJ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using AMC-p53 (379 to 382 residues) as substrate incubated for 45 mins followed by NAD+ addition measured after 30 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 498.62, ALogP 7.64, HBA 6, HBD 0, PSA 62.58, QED 0.16
Compound (SMILES): COc1ccc(F)cc1S(=O)(=O)Nc1cncc(C(N)=O)c1
InChIKey: MRXCAMVVHKTMGD-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNAP (unknown origin) in whole blood using pNPP as substrate
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 325.32, ALogP 1.13, HBA 5, HBD 2, PSA 111.38, QED 0.86
Compound (SMILES): C[C@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2C)n1)c1cn(-c2ccc(Cl)cc2)cn1
InChIKey: DAWINSQXUWPTBL-RYUDHWBXSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) expressed in HCT116 cells assessed as reduction in 2-HG levels after 48 hrs by LC-MS/MS analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 416.84, ALogP 3.97, HBA 7, HBD 1, PSA 85.17, QED 0.68
Compound (SMILES): O=C(NC1CC1)c1cncc(OCCCCN2CCC(c3noc4cc(F)ccc34)CC2)c1
InChIKey: QQEZOHBLTCDYDC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonistic activity at human 5-HT2A receptor assessed as calcium flux after 10 mins by FLIPR assay
Measurement: IC50 = 89.9 nM (pChEMBL 7.050000190734863)
Descriptors: MW 452.53, ALogP 4.29, HBA 6, HBD 1, PSA 80.49, QED 0.49
Compound (SMILES): COc1ncc(-c2nc(C(=O)NC(=N)N)c(N)nc2N2CCCCCC2)cn1
InChIKey: WREBDSFOSWCPIS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of recombinant human ERG expressed in CHO cells incubated for 12 mins by whole cell voltage clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 385.43, ALogP 0.53, HBA 9, HBD 4, PSA 169.02, QED 0.43
Compound (SMILES): Nc1ncnc2c1ncn2CCCNC(=O)c1ccc(S(=O)(=O)F)cc1
InChIKey: JZXYQYYFJXLMJZ-UHFFFAOYSA-N
Target: Calmodulin-sensitive adenylate cyclase (SINGLE PROTEIN), Bacillus anthracis
UniProt: P40136
Assay: Inactivation of Bacillus anthracis edema factor in presence of CaM incubated for 10 to 240 mins by EnzChek pyrophosphate assay
Measurement: Ki = 37700 nM (pChEMBL 4.420000076293945)
Descriptors: MW 378.39, ALogP 0.89, HBA 8, HBD 2, PSA 132.86, QED 0.48
Compound (SMILES): CCN1C(=O)C(c2cccc3ccccc23)Oc2cc3c(cc21)OCO3
InChIKey: OCRSOENEEBESRD-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human His-tagged AK using [2,8-3H]-adenosine as substrate after 20 mins by microbeta counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 347.37, ALogP 4.06, HBA 4, HBD 0, PSA 48, QED 0.7
Compound (SMILES): CCc1ccc([C@@H]2c3[nH]c4ccccc4c(=O)c3CN2c2ncc(-c3ccccn3)cn2)s1
InChIKey: IFMLEMDUMAPODC-XMMPIXPASA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of N-terminal GST-tagged full length recombinant human PDE5A1 catalytic domain expressed in Baculovirus infected Sf9 insect cells using FAM-cGMP as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 451.56, ALogP 5.11, HBA 6, HBD 1, PSA 74.77, QED 0.41
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3ccoc3)c12
InChIKey: HABBSNHUZCEWPR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 DE3 cells after 30 mins by Flourescence polarization assay
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 360.37, ALogP 4.65, HBA 6, HBD 1, PSA 89.97, QED 0.5
Compound (SMILES): CC(=O)N1c2ccc(-c3cnn(C)c3)cc2N(C(=O)c2ccco2)C[C@@H]1C
InChIKey: ZAAQDDYAHFDBQN-ZDUSSCGKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-epitope tagged BRD4 bromodomain 1 (44 to 168 residues) (unknown origin) using biotinylated K5,8,12,16 tetra-acetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by Alphascreen assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 364.4, ALogP 3.08, HBA 5, HBD 0, PSA 71.58, QED 0.7
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)NCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: WGTXORMUWWYYTI-OBGWFSINSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BCHE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by DTNB addition for 5 mins and subsequent addition of substrate measured after 3 mins by Ellman's method
Measurement: IC50 = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 443.59, ALogP 5.62, HBA 4, HBD 3, PSA 74.25, QED 0.28
Compound (SMILES): Br.Br.O=C1c2cccc3cccc(c23)C(=O)N1CCNCCCCCCCCCCCCNCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: SLQHUAXJRWUORK-UHFFFAOYSA-N
Target: Putative silent information regulator 2 (SINGLE PROTEIN), Leishmania infantum
UniProt: A0A6L0XH39
Assay: Inhibition of N-terminal His6-tagged recombinant Leishmania infantum SIR2RP1 expressed in Escherichia coli in presence of NAD+ by fluorimetric method
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 646.83, ALogP 6.97, HBA 6, HBD 2, PSA 98.82, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(S)C(N)CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: DVQGHYMQIXFLEX-RLDOYHLOSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney using Ala-betaNA as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence spectrofluorometric method
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 421.47, ALogP -0.95, HBA 7, HBD 7, PSA 196.12, QED 0.18
Compound (SMILES): Oc1c(Br)cc(Br)cc1/C=N/c1ccc(OCc2ccccc2)cc1
InChIKey: MDYLATVZULZHCW-FSJBWODESA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by fluorescence-based Amplex Red MAO assay
Measurement: IC50 = 10840 nM (pChEMBL 4.960000038146973)
Descriptors: MW 461.15, ALogP 6.25, HBA 3, HBD 1, PSA 41.82, QED 0.46
Compound (SMILES): O=C(O)CCCCCOc1ccccc1CN(C(=O)c1ccc(-c2ccco2)cc1)C1CC1
InChIKey: CQKNIDGIDMCYLZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activation of human PPARdelta LBD expressed in CHO-K1 cells by beta galactosidase enzyme fragment complement based fluorescence assay
Measurement: EC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 447.53, ALogP 5.78, HBA 4, HBD 1, PSA 79.98, QED 0.36
Compound (SMILES): Cc1cc(Cn2c(N3CCNCC3)nc3c(-c4cccc(C(F)(F)F)c4)cc(Cl)cc32)cc(C)c1F
InChIKey: NTXSFWFCXIKVPT-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli by fluorescent probe S1 based fluorescence polarization anisotrophy saturation binding assay
Measurement: Kd = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 516.97, ALogP 6.59, HBA 4, HBD 1, PSA 33.09, QED 0.31
Compound (SMILES): CC(C)[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccn(C)c2=O)c1)c1ccccc1
InChIKey: CXMOXFLPZPCNJD-BJKOFHAPSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluormone RED from human full length glucocorticoid receptor after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 494.54, ALogP 4.64, HBA 6, HBD 1, PSA 78.15, QED 0.39
Compound (SMILES): Cc1nn(-c2ccc(OC(C)C)c(C#N)c2)cc1C(=O)O
InChIKey: YSOCXCKRCKFSHR-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidoreductase pre-incubated for 3 mins followed xanthine substrate addition and measured every 1 mins for 10 mins by spectrophotometry
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 285.3, ALogP 2.54, HBA 5, HBD 1, PSA 88.14, QED 0.93