lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCOC2CN(C3CCCC3)CC(N3CCCC3)C21
InChIKey: ISTHWBPBSVTWJL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig brain membranes after 120 mins by scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 466.45, ALogP 3.85, HBA 4, HBD 0, PSA 36.02, QED 0.68
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(NC(=O)Cc2ccccc2)cc1
InChIKey: JSRJKSWBGDRGCG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytic AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured up to 180 secs by spectrophotometric analysis
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 344.46, ALogP 4.5, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): CCOC(=O)N1CCc2c(c3cc(C(=O)O)ccc3n2CC(=O)O)C1
InChIKey: KESLIRUCZKYKQE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR2 in Wistar rat eye lens assessed as reduction in NADPH consumption preincubated for 1 min followed by D,L-glyceraldehyde addition measured after 4 mins by spectrophotometric analysis
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 346.34, ALogP 1.94, HBA 5, HBD 2, PSA 109.07, QED 0.88
Compound (SMILES): C=CC(=O)N1CC[C@]2(C1)C[C@H](n1c(NC(=O)c3ccc(-c4ccnc(NC)c4)s3)nc3ccccc31)C2
InChIKey: QPIYIWYNEVEBBY-LBLBPIOVSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using fluorescently labeled peptide as substrate after 3 hrs by microfluidic mobility shift assay
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 512.64, ALogP 5.19, HBA 7, HBD 2, PSA 92.15, QED 0.35
Compound (SMILES): CC(C)Nc1ccc2cnn(-c3cncc(-c4ccc(C(=O)NS(C)(=O)=O)cc4)n3)c2c1
InChIKey: BRAXXXIVHMWWML-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 450.52, ALogP 2.99, HBA 8, HBD 2, PSA 118.87, QED 0.46
Compound (SMILES): Cc1cccc(N2CCN(CCc3ccc(COc4ccc5c(c4)CCCC5)cc3)CC2)c1.Cl.Cl
InChIKey: HPKMJZVXJSYJJE-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Antagonist activity at alpha 1D adrenergic receptor (unknown origin) by luciferase reporter gene assay
Measurement: IC50 = 826.47 nM (pChEMBL 6.079999923706055)
Descriptors: MW 440.63, ALogP 5.82, HBA 3, HBD 0, PSA 15.71, QED 0.46
Compound (SMILES): CNC(=O)c1ccc(Sc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)nc1
InChIKey: KKLYQWARYVDDRO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using FAM-labelled peptide as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins by caliper mobility shift assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 480.9, ALogP 5.91, HBA 4, HBD 3, PSA 83.12, QED 0.42
Compound (SMILES): CNC(=O)c1ccc(Sc2cccc(NC(=S)Nc3ccc(F)c(F)c3)c2)nc1
InChIKey: XDBHENSIZVSLMI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using FAM-labelled peptide as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins by caliper mobility shift assay
Measurement: IC50 = 3864 nM (pChEMBL 5.409999847412109)
Descriptors: MW 430.51, ALogP 4.68, HBA 4, HBD 3, PSA 66.05, QED 0.51
Compound (SMILES): CC1(C)Cc2c(c(C(=O)Nc3ccccc3C(F)(F)F)cc3nc(Nc4c(F)cccc4Cl)[nH]c23)O1
InChIKey: DYVRXKKGZCZAFB-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in human whole blood assessed as reduction in LPS-induced PGE2 production measured after 20 to 24 hrs
Measurement: IC50 = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 518.9, ALogP 7.08, HBA 4, HBD 3, PSA 79.04, QED 0.25
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]3CSSC[C@H](NC(=O)[C@H](C(C)C)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)O)CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC3=O)C(=O)N2
InChIKey: XOAUGYVLRSCGBG-VAQTZUIXSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 (unknown origin) expressed in xenopus oocytes at -80 mV holding potential by two-electrode voltage-clamp method
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 3826.66
Compound (SMILES): CC(=O)N[C@@H](C)/C=C/c1ccc(Oc2ccc3nc(C(C)(C)O)sc3c2Cl)nc1
InChIKey: HEBFYILXQPIIRX-FYJFLYSWSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 assessed as reduction in conversion of acetyl-CoA to malonyl-CoA incubated for 1 to 3 hrs with substrate by MALDI-TOF-MS analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 431.95, ALogP 4.9, HBA 6, HBD 2, PSA 84.34, QED 0.58
Compound (SMILES): C#CCN(CC(C)C)C(=O)Cc1cc(C2NC(=O)NC(C)=C2C(=O)Nc2ccc3[nH]ncc3c2)ccc1F
InChIKey: QEPWSLJDAJSSLJ-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK5 (unknown origin) preincubated for 10 mins followed by peptide substrate and ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 516.58, ALogP 3.63, HBA 4, HBD 4, PSA 119.22, QED 0.34
Compound (SMILES): CCCCCCCCN1CCC(c2cccc(O)c2)C1
InChIKey: INHLBBQJFLVLRB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor expressed in HEK293T cell membranes by radioligand binding assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 275.44, ALogP 4.54, HBA 2, HBD 1, PSA 23.47, QED 0.7
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PXCCGCCJTWVZKL-VRPROWQSSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1alpha/GluN2C receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced current response at holding potential -60mV by whole cell voltage clamp method
Measurement: EC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 444.61, ALogP 5.71, HBA 4, HBD 1, PSA 80.67, QED 0.31
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccc(C3CC3)cc2)c1
InChIKey: YSLNSTXNXMRWMU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues) expressed in baculovirus infected sf9 cells using H3K9me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 335.36, ALogP 3.42, HBA 5, HBD 1, PSA 77.24, QED 0.75
Compound (SMILES): CC(=O)NCC(=O)Nc1ccc2cnn(-c3cncc(C#N)n3)c2c1
InChIKey: PFLXIJQLSJAMPX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 335.33, ALogP 0.76, HBA 7, HBD 2, PSA 125.59, QED 0.72
Compound (SMILES): COc1ccc(N2CCN(CCc3ccc(COc4ccc5c(c4)CCCC5)cc3)CC2)cc1.Cl.Cl
InChIKey: INIHXSQSXYZCJP-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Antagonist activity at alpha 1D adrenergic receptor (unknown origin) by luciferase reporter gene assay
Measurement: IC50 = 736.47 nM (pChEMBL 6.130000114440918)
Descriptors: MW 456.63, ALogP 5.52, HBA 4, HBD 0, PSA 24.94, QED 0.45
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@@H]1CCN(C(=O)CC#N)C1
InChIKey: NSQLMHCVPLHMQU-SNVBAGLBSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (866-end residues) in presence of ATP
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 284.32, ALogP 0.91, HBA 5, HBD 1, PSA 88.91, QED 0.9
Compound (SMILES): CCN(CCCCCCn1sc2cc(OC)c(OC)cc2c1=O)Cc1ccccc1
InChIKey: CQVZTWOZSOUXDE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 428.6, ALogP 5.16, HBA 6, HBD 0, PSA 43.7, QED 0.37
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(CNCCN3CCCCC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: NXTKEAGAJLZRBP-KRMOPOIMSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Binding affinity to CA-SP1 P373S/V370A double mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring virus yield after 4 to 5 days in presence of 10% FBS by luciferase reporter gene assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 655.02, ALogP 10.11, HBA 3, HBD 2, PSA 52.57, QED 0.22
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2cscn2)NC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: DAXPIFKEDPGTSP-FQEVSTJZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 416.51, ALogP 3.32, HBA 5, HBD 2, PSA 94.88, QED 0.62
Compound (SMILES): Clc1ccc(C2CCNCC23CCOCC3)cc1Cl
InChIKey: PVWFBVCEQJHHNP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity to human DAT
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 300.23, ALogP 3.87, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): CC(=O)N[C@@H](C)/C=C/c1ccc(Oc2ccc(OCC(F)F)cc2Cl)nc1
InChIKey: XCJPBCQKEBDPDB-PCAWENJQSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 assessed as reduction in conversion of acetyl-CoA to malonyl-CoA incubated for 1 to 3 hrs with substrate by MALDI-TOF-MS analysis
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 396.82, ALogP 4.71, HBA 4, HBD 1, PSA 60.45, QED 0.7
Compound (SMILES): CC(=O)N[C@@H](C)/C=C/c1ccc(Oc2ccc(OCC3CC3)cc2Cl)nc1
InChIKey: VZCGWUMVIRBBSB-XGACYXMMSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human ACC1 assessed as reduction in conversion of acetyl-CoA to malonyl-CoA incubated for 1 to 3 hrs with substrate by MALDI-TOF-MS analysis
Measurement: IC50 = 964 nM (pChEMBL 6.019999980926514)
Descriptors: MW 386.88, ALogP 4.85, HBA 4, HBD 1, PSA 60.45, QED 0.7
Compound (SMILES): CC(C)Nc1ccc2cnn(-c3cncc(-c4ccc(C(=O)O)c(F)c4)n3)c2c1
InChIKey: GIMGRIKBHQXFGE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 391.41, ALogP 4.14, HBA 6, HBD 2, PSA 92.93, QED 0.53
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)c([S+](C)[O-])c2)cc1
InChIKey: MGNNUHSXEBVLGO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgamma (unknown origin) expressed in human HeLa-derived HG5LN cells transfected with the GAL4 DNA-binding domain fused to the ROR gamma ligand-binding domain assessed as inhibition of transcriptional activity after 18 hrs by luminescence-based luciferase reporter gene assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 493.69, ALogP 4.64, HBA 5, HBD 0, PSA 78.9, QED 0.45
Compound (SMILES): Nc1nc2cc(-c3ccccc3)cc(CC(=O)O)c2c(=O)n1C[C@@H]1CC[C@H](c2ccccc2)O1
InChIKey: FSMNBGWEFVUIAV-JTHBVZDNSA-N
Target: Plasmepsin 4 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q17SB2
Assay: Inhibition of Plasmodium falciparum plasmepsin 4 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition measured every 1 min within 8 to 15 mins by FRET assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 455.51, ALogP 4.19, HBA 6, HBD 2, PSA 107.44, QED 0.45
Compound (SMILES): CN(C)CC(c1ccc(OC(=O)c2ccccc2)cc1)C1(O)CCCCC1
InChIKey: LJFGPSMWRMHOSM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in CHO cells assessed as reduction of [3H]-DA re-uptake preincubated for 10 mins followed by [3H]-DA addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 813 nM (pChEMBL 6.090000152587891)
Descriptors: MW 367.49, ALogP 4.25, HBA 4, HBD 1, PSA 49.77, QED 0.61
Compound (SMILES): Cc1sc(-c2ccc(C(=O)O)cc2)nc1-c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: YRZNHBLQJUPPIB-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Transactivation of GST-tagged RARgamma LBD (unknown origin) assessed as fluorescein-labelled coactivator peptide recruitment measured after 4 hrs by TR-FRET analysis
Measurement: EC50 = 98.9 nM (pChEMBL 7)
Descriptors: MW 405.56, ALogP 6.83, HBA 3, HBD 1, PSA 50.19, QED 0.52
Compound (SMILES): CCc1cc(-c2ccc(F)cc2)nn1Cc1ccc(C(=O)NO)cc1
InChIKey: SFZMTNSPHWOSDY-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of full length recombinant human C-terminal His-tagged HDAC3/N-terminal GST-tagged NCOR2 (395 to 489 residues) expressed in baculovirus infected sf9 cells using Boc-Lys-(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 339.37, ALogP 3.42, HBA 4, HBD 2, PSA 67.15, QED 0.55
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(CC(=O)NCc3cc(C)ccc3C)c2)NC(=O)N1
InChIKey: WVYPJRPGGXFBPN-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK5 (unknown origin) preincubated for 10 mins followed by peptide substrate and ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 540.6, ALogP 4.44, HBA 4, HBD 5, PSA 128.01, QED 0.24
Compound (SMILES): C=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3OC)n2)c1
InChIKey: HPTVFLBBUVVNJG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant phosphorylation in human NCI-H1975 cells after 1 hr by ELISA
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 585.71, ALogP 4.21, HBA 9, HBD 4, PSA 126.99, QED 0.27
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)cc1)C2=O
InChIKey: LTYQNZUPTCIVLW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 419.43, ALogP 4.06, HBA 5, HBD 1, PSA 93.14, QED 0.58
Compound (SMILES): OC1CC23CCCCC2(C1)CN(Cc1ccccc1)CC3
InChIKey: FCSMMVOFPXUORW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 285.43, ALogP 3.59, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)NC3CC4CCC3(C)C4(C)C)c2)NC(=O)N1
InChIKey: GNABXCIXMYVFCC-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK5 (unknown origin) preincubated for 10 mins followed by peptide substrate and ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 544.63, ALogP 4.91, HBA 4, HBD 5, PSA 128.01, QED 0.31
Compound (SMILES): CCOC[C@H]1[C@@H](c2ccc(Cl)c(Cl)c2)C[C@@H]2CC[C@H]1N2C
InChIKey: VCVWXKKWDOJNIT-QDEZUTFSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity to DAT (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 328.28, ALogP 4.6, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CC(C)Nc1ccc2cnn(-c3cncc(-c4ccc(-c5nnn[nH]5)cc4)n3)c2c1
InChIKey: MCIGEYWIXGMNDK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 397.45, ALogP 3.48, HBA 8, HBD 2, PSA 110.09, QED 0.47
Compound (SMILES): CC1(C)Cc2c(c(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)cc3nc(Nc4c(F)cccc4Cl)[nH]c23)O1
InChIKey: RNSBVQNXRDUTET-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in human whole blood assessed as reduction in LPS-induced PGE2 production measured after 20 to 24 hrs
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 536.89, ALogP 7.22, HBA 4, HBD 3, PSA 79.04, QED 0.24
Compound (SMILES): CNC(=O)c1ccc(Sc2cccc(NC(=S)Nc3ccc(F)c(C(F)(F)F)c3)c2)nc1
InChIKey: WQSDNULKTSJQDD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using FAM-labelled peptide as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins by caliper mobility shift assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 480.51, ALogP 5.56, HBA 4, HBD 3, PSA 66.05, QED 0.33
Compound (SMILES): CC1(C)Cc2c(c(C(=O)Nc3ccccc3C(F)(F)F)cc3nc(Nc4c(Cl)cccc4Cl)[nH]c23)O1
InChIKey: GJBLHGKKCXJTPV-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in human whole blood assessed as reduction in LPS-induced PGE2 production measured after 20 to 24 hrs
Measurement: IC50 = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 535.35, ALogP 7.6, HBA 4, HBD 3, PSA 79.04, QED 0.25
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)NCC(C)N3CCCCCC3)c2)NC(=O)N1
InChIKey: GGBZKEUJSBAORU-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK5 (unknown origin) preincubated for 10 mins followed by peptide substrate and ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 547.64, ALogP 3.96, HBA 5, HBD 5, PSA 131.25, QED 0.31
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccc(F)cc2)c1
InChIKey: NYJLXELRMWJXFN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues) expressed in baculovirus infected sf9 cells using H3K9me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 313.29, ALogP 2.68, HBA 5, HBD 1, PSA 77.24, QED 0.78
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)c(S(=N)(=O)CC)c2)cc1
InChIKey: UWOGTZNIUXUBEG-UHFFFAOYSA-N
Target: Interleukin-17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q16552
Assay: I L-17A Secretion: This model allows measurement of the effect of inhibitors on IL-17A secretion by CD4+ cells. The cells are frozen CD4+ cells (STEMCELL, #70026), isolated from peripheral human blood and activated with anti-CD3 and anti-CD28 antibodies. The amount of IL-17a secreted is measured by the TR-FRET (kit HTRF® Human Interleukin 17A (Cisbio, #64H17PEC)) technology.The cells are rapidly thawed, resuspended in their culture medium (RPMI inactivated 10% FCS) supplemented with soluble anti-CD28 antibodies and seeded (100 000 cells/well) in 96-well plates precoated with anti-CD3 antibodies. The cells are then treated with the ranges of inhibitors to be tested (from 1000 nM to 0.05 nM, 0.1% DMSO). After 4 days of incubation, the HTRF signal is measured using a microplate reader (λexcitation=337 nm, λemission=620/665 nm). The ratios obtained (665/620) are normalized relative to the positive control (cells activated with anti-CD3 and anti-CD28, 0.1% DMSO). The IC50 values are calculated from a 4-parameter logistic model using the XLFit software (IDBS).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 522.73, ALogP 5.33, HBA 6, HBD 1, PSA 96.76, QED 0.43
Compound (SMILES): Nc1nc2cc(-c3ccccc3)cc(-c3ccc(C(=O)O)cc3)c2c(=O)n1CC1CCCO1
InChIKey: PIZMQHRWXXIJLM-UHFFFAOYSA-N
Target: Plasmepsin 4 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q17SB2
Assay: Inhibition of Plasmodium falciparum plasmepsin 4 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition measured every 1 min within 8 to 15 mins by FRET assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 441.49, ALogP 4.19, HBA 6, HBD 2, PSA 107.44, QED 0.48
Compound (SMILES): CNC(=O)c1ccc(Sc2ccc(NC(=S)Nc3ccc(OC(F)(F)F)cc3)cc2)nc1
InChIKey: CIPFLCWHTLTZPX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using FAM-labelled peptide as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins by caliper mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.52, ALogP 5.3, HBA 5, HBD 3, PSA 75.28, QED 0.42
Compound (SMILES): CC(=O)NCCC(=O)Nc1ccc2cnn(-c3cncc(C#N)n3)c2c1
InChIKey: UHGRQDPSSKEARG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 349.35, ALogP 1.15, HBA 7, HBD 2, PSA 125.59, QED 0.71
Compound (SMILES): O=C(/C=C/c1ccc(C(=O)NO)cc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cccc(Cl)c1
InChIKey: JTIVLMROTBHFKQ-MURVUTHMSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 132.3 nM (pChEMBL 6.880000114440918)
Descriptors: MW 502.96, ALogP 4.32, HBA 4, HBD 5, PSA 123.32, QED 0.14
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(NCC3(C)CCOCC3)c(S(C)(=N)=O)c2)cc1
InChIKey: DUGITJSUKYUZNS-UHFFFAOYSA-N
Target: Interleukin-17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q16552
Assay: I L-17A Secretion: This model allows measurement of the effect of inhibitors on IL-17A secretion by CD4+ cells. The cells are frozen CD4+ cells (STEMCELL, #70026), isolated from peripheral human blood and activated with anti-CD3 and anti-CD28 antibodies. The amount of IL-17a secreted is measured by the TR-FRET (kit HTRF® Human Interleukin 17A (Cisbio, #64H17PEC)) technology.The cells are rapidly thawed, resuspended in their culture medium (RPMI inactivated 10% FCS) supplemented with soluble anti-CD28 antibodies and seeded (100 000 cells/well) in 96-well plates precoated with anti-CD3 antibodies. The cells are then treated with the ranges of inhibitors to be tested (from 1000 nM to 0.05 nM, 0.1% DMSO). After 4 days of incubation, the HTRF signal is measured using a microplate reader (λexcitation=337 nm, λemission=620/665 nm). The ratios obtained (665/620) are normalized relative to the positive control (cells activated with anti-CD3 and anti-CD28, 0.1% DMSO). The IC50 values are calculated from a 4-parameter logistic model using the XLFit software (IDBS).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 521.75, ALogP 5.36, HBA 6, HBD 2, PSA 99.56, QED 0.44
Compound (SMILES): O=C(O)CCCOc1ccc(C2=C(c3ccc(O)cc3)CCOc3cc(F)ccc32)cc1
InChIKey: IUOGSZBWLCLRBZ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at estrogen receptor beta in human Ishikawa cells after 72 hrs by alkaline phosphatase assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 434.46, ALogP 5.52, HBA 4, HBD 2, PSA 75.99, QED 0.48
Compound (SMILES): Cc1cccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c1
InChIKey: MFBKZWLALLZSEJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 using L-tryptophan as substrate after 30 mins by fluorimetric analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 361.27, ALogP 5.46, HBA 3, HBD 0, PSA 27.05, QED 0.58
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)c(CO)c2)cc1
InChIKey: LZLBRISQTJVZNP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human CD4-positive T cells assessed as reduction in Th17 level incubated for 5 days by MSD electrochemiluminescent cytokine assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 461.62, ALogP 4.4, HBA 5, HBD 1, PSA 76.07, QED 0.57
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(CNCCN3CCNCC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: YPHKCWZCTRFORA-WCENMHOUSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Binding affinity to CA-SP1 P373S/V370A double mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring virus yield after 4 to 5 days in presence of 10% FBS by luciferase reporter gene assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 656.01, ALogP 8.53, HBA 4, HBD 3, PSA 64.6, QED 0.19
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2ccccn2)NC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: MVNPRIUTZRYTRV-QFIPXVFZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 3828 nM (pChEMBL 5.420000076293945)
Descriptors: MW 410.48, ALogP 3.26, HBA 4, HBD 2, PSA 94.88, QED 0.63
Compound (SMILES): CC(=O)N[C@@H](C)/C=C/c1nnc(Oc2ccc(OCC3CC3)cc2Cl)s1
InChIKey: WJNLRKUFDAZPIR-AEBAWRHJSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 assessed as reduction in conversion of acetyl-CoA to malonyl-CoA incubated for 1 to 3 hrs with substrate by MALDI-TOF-MS analysis
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 393.9, ALogP 4.31, HBA 6, HBD 1, PSA 73.34, QED 0.72
Compound (SMILES): C[C@H](F)[C@H]1OC(N)=N[C@](C)(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)[C@H]1F
InChIKey: XLLBJPJPZUZGIT-COHQNKDASA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate after 15 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 441.39, ALogP 2.8, HBA 7, HBD 2, PSA 111.72, QED 0.67
Compound (SMILES): C#CCNc1nc(NCCCCC2CCN(Cc3ccccc3)CC2)c(C#N)cc1C#N
InChIKey: JMDBKECFYDECCX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 426.57, ALogP 4.36, HBA 6, HBD 2, PSA 87.77, QED 0.43
Compound (SMILES): Cn1c(Nc2c(F)cccc2Cl)nc2cc(C(=O)Nc3ccc(C4CC4)cc3)c3c(c21)CC(C)(C)O3
InChIKey: XNKWEFIDKLMLMF-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in human whole blood assessed as reduction in LPS-induced PGE2 production measured after 20 to 24 hrs
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 504.99, ALogP 6.95, HBA 5, HBD 2, PSA 68.18, QED 0.31
Compound (SMILES): Cc1cc(-c2ccc(F)cc2)nn1Cc1ccc(C(=O)NO)cc1
InChIKey: GPIZQXBFYQDCHM-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of full length recombinant human C-terminal His-tagged HDAC3/N-terminal GST-tagged NCOR2 (395 to 489 residues) expressed in baculovirus infected sf9 cells using Boc-Lys-(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 325.34, ALogP 3.16, HBA 4, HBD 2, PSA 67.15, QED 0.57
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(Cc3cccc(F)n3)ns2)n1
InChIKey: YNZDLALCXBAODY-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B in human HCT116 cells assessed as reduction in phosphorylation of Histone H3 at Ser10 residue incubated for 1 hr by Hoechst 33342 dye-based immunofluorescence microscopic method
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 406.45, ALogP 3.75, HBA 8, HBD 2, PSA 96.68, QED 0.43
Compound (SMILES): CC1(C)Cc2c(c(C(=O)Nc3cc(C4CC4)ccc3F)cc3nc(Nc4c(F)cccc4Cl)[nH]c23)O1
InChIKey: LSFHEMHCSCEXRH-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in human whole blood assessed as reduction in LPS-induced PGE2 production measured after 20 to 24 hrs
Measurement: IC50 = 1377 nM (pChEMBL 5.860000133514404)
Descriptors: MW 508.96, ALogP 7.08, HBA 4, HBD 3, PSA 79.04, QED 0.27
Compound (SMILES): C=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(N4CCC(N(C)C)CC4)cc3OC)n2)c1
InChIKey: JCCQBCUPVBAGMJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant phosphorylation in human NCI-H1975 cells after 1 hr by ELISA
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 530.63, ALogP 4.53, HBA 8, HBD 4, PSA 123.75, QED 0.3
Compound (SMILES): CC(=O)NCc1ccc(-c2cncc(-n3ncc4ccc(NC(C)C)cc43)n2)cc1
InChIKey: SMELSAZFFPDNPV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 400.49, ALogP 3.94, HBA 6, HBD 2, PSA 84.73, QED 0.51
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(-c2cn(C)c(=O)c3ccc(-c4cnn(C)c4)cc23)c1
InChIKey: VFQXMHYHBXHDCR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 in human Raji cells assessed as downregulation of MYC gene expression by PCR method
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 437.52, ALogP 3.41, HBA 7, HBD 0, PSA 83.19, QED 0.48
Compound (SMILES): CC(C)Nc1ccc2cnn(-c3cncc(-c4ccc(C(=O)O)nc4)n3)c2c1
InChIKey: UHPUEJXRKAJAFI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 374.4, ALogP 3.4, HBA 7, HBD 2, PSA 105.82, QED 0.55
Compound (SMILES): Cc1cc(-c2ccc(F)cc2)n(Cc2ccc(C(=O)NO)cc2)n1
InChIKey: QOKNQGZUAGLUCJ-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of full length recombinant human C-terminal His-tagged HDAC3/N-terminal GST-tagged NCOR2 (395 to 489 residues) expressed in baculovirus infected sf9 cells using Boc-Lys-(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 1205 nM (pChEMBL 5.920000076293945)
Descriptors: MW 325.34, ALogP 3.16, HBA 4, HBD 2, PSA 67.15, QED 0.57
Compound (SMILES): CNC(=O)c1ccc(Sc2ccc(NC(=S)Nc3ccc(Cl)cc3)cc2)nc1
InChIKey: CZQONVGHRLZEDG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using FAM-labelled peptide as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins by caliper mobility shift assay
Measurement: IC50 = 8663 nM (pChEMBL 5.059999942779541)
Descriptors: MW 428.97, ALogP 5.05, HBA 4, HBD 3, PSA 66.05, QED 0.49
Compound (SMILES): Cl.Cl.Fc1ccc(N2CCN(CCc3ccc(COc4ccc5c(c4)CCCC5)cc3)CC2)cc1
InChIKey: OGGNOAQINXAKDR-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Antagonist activity at alpha 1D adrenergic receptor (unknown origin) by luciferase reporter gene assay
Measurement: IC50 = 102.85 nM (pChEMBL 6.989999771118164)
Descriptors: MW 444.59, ALogP 5.65, HBA 3, HBD 0, PSA 15.71, QED 0.47
Compound (SMILES): C[C@]1(O)CC[C@](CN)(c2ccc(Cl)c(Cl)c2)CC1
InChIKey: AGRAHYYFJIILCF-HDJSIYSDSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET (unknown origin)-mediated uptake
Measurement: IC50 = 943 nM (pChEMBL 6.03000020980835)
Descriptors: MW 288.22, ALogP 3.51, HBA 2, HBD 2, PSA 46.25, QED 0.87
Compound (SMILES): C=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(N(C)CCN(C)C)cc3OC)n2)c1
InChIKey: HEGYYHJXZKEXOV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant phosphorylation in human NCI-H1975 cells after 1 hr by ELISA
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 504.6, ALogP 4, HBA 8, HBD 4, PSA 123.75, QED 0.29
Compound (SMILES): CNC(=O)c1ccc(Sc2cccc(NC(=S)Nc3cccc(C(F)(F)F)c3)c2)nc1
InChIKey: NGXHRENOZZFICP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using FAM-labelled peptide as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins by caliper mobility shift assay
Measurement: IC50 = 6915 nM (pChEMBL 5.159999847412109)
Descriptors: MW 462.52, ALogP 5.42, HBA 4, HBD 3, PSA 66.05, QED 0.44
Compound (SMILES): CCCCCCCCCN1CCC(c2cccc(O)c2)C1
InChIKey: UTQIQWGFEQDQAG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293T cell membranes by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 289.46, ALogP 4.93, HBA 2, HBD 1, PSA 23.47, QED 0.65
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(CNCCNC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: MGWBPFUNMNRGQB-DKHFRPBWSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Binding affinity to CA-SP1 P373S/V370A double mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring virus yield after 4 to 5 days in presence of 10% FBS by luciferase reporter gene assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 628.94, ALogP 8.76, HBA 3, HBD 3, PSA 78.43, QED 0.2
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ncc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: KGVNTOXMOUNAIX-PMAHFOJPSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Inhibition of human alpha9/alpha10 nACHR (3:1) expressed in Xenopus laevis oocyte assessed as inhibition of ACh induced channel current measured for 2 to 5 days at -80 mV holding potential by two electrode voltage clamp method
Measurement: IC50 = 10790 nM (pChEMBL 4.96999979019165)
Descriptors: MW 1792
Compound (SMILES): CC(C)Nc1ccc2ccn(-c3cncc(-c4ccc(C(=O)O)cc4)n3)c2c1
InChIKey: OYFRKTHVILHHEH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 372.43, ALogP 4.61, HBA 5, HBD 2, PSA 80.04, QED 0.53
Compound (SMILES): CCCCCCCCc1cc(CCC(=O)O)c2c(=O)n(CC3CCCO3)c(N)nc2c1
InChIKey: WPOCDUBRCAGMKZ-UHFFFAOYSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of Plasmodium falciparum plasmepsin-1 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition measured every 1 min within 8 to 15 mins by FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 429.56, ALogP 4.08, HBA 6, HBD 2, PSA 107.44, QED 0.49
Compound (SMILES): CCCCCCCCc1ccc(-c2ccc3c(=O)n(C[C@@H]4CC[C@H](c5ccccc5)O4)c(N)nc3c2)cc1
InChIKey: XDHIEWBZJYZMBU-QCENPCRXSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of Plasmodium falciparum plasmepsin-1 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition measured every 1 min within 8 to 15 mins by FRET assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 509.69, ALogP 7.47, HBA 5, HBD 1, PSA 70.14, QED 0.21
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(CC(=O)N3CCCC(C(C)(C)C)CC3)c2)NC(=O)N1
InChIKey: UGLRPVAOPXMURJ-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK5 (unknown origin) preincubated for 10 mins followed by peptide substrate and ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 560.67, ALogP 5.19, HBA 4, HBD 4, PSA 119.22, QED 0.34
Compound (SMILES): Cc1cc(-c2cncc(-n3ncc4ccc(NC(C)C)cc43)n2)ccc1C(=O)O
InChIKey: BMXDCSMQHWMJCU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 387.44, ALogP 4.31, HBA 6, HBD 2, PSA 92.93, QED 0.53
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)n(Cc3ccc(C(=O)NO)cc3)n2)cc1
InChIKey: CMDHJYUFAKFOCL-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of full length recombinant human C-terminal His-tagged HDAC3/N-terminal GST-tagged NCOR2 (395 to 489 residues) expressed in baculovirus infected sf9 cells using Boc-Lys-(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 375.35, ALogP 4.04, HBA 4, HBD 2, PSA 67.15, QED 0.53
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O)[C@@H](C)CC)C(=O)O
InChIKey: SCYVUGHBPVUQQU-CAFUXNKCSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Agonist activity at human GIP receptor expressed in HEK293 cells assessed as increase in cAMP level after 5 hrs by CRE driven luciferase reporter gene assay
Measurement: EC50 = 2.691 nM (pChEMBL 8.569999694824219)
Descriptors: MW 3714.26
Compound (SMILES): Clc1ccc(-n2c(-c3ccccc3Cl)nc3c(N4CCN(Cc5ccccc5Cl)CC4)ncnc32)cc1
InChIKey: SXOSAVAARDEMIU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity human CB1 expressed in CHOK1 cells co-expressing Galpha-q16 incubated for 60 secs by Calcein-4 AM dye-based FLIPR assay
Measurement: EC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 549.89, ALogP 6.76, HBA 6, HBD 0, PSA 50.08, QED 0.24
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccccc2)c1
InChIKey: FPJJSKKWGRACAX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues) expressed in baculovirus infected sf9 cells using H3K9me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 295.3, ALogP 2.54, HBA 5, HBD 1, PSA 77.24, QED 0.78
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2ccc(O[C@@H]3CCNC3)cc2)NC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: YEMRDYZBKSHDEL-SXOMAYOGSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 494.6, ALogP 3.61, HBA 5, HBD 3, PSA 103.25, QED 0.42
Compound (SMILES): CC(=O)NCCCNc1cncc(-n2ncc3ccc(NC(C)C)cc32)n1
InChIKey: DHSLBHAALNFVSZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 367.46, ALogP 2.57, HBA 7, HBD 3, PSA 96.76, QED 0.53
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2ccc(NC(=O)CCO)cc2)n1
InChIKey: LJXQTJZJOXBJJP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Mus musculus
UniProt: P00520
Assay: Inhibition of ABL in mouse BAF3 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 513, ALogP 3.75, HBA 9, HBD 3, PSA 112.08, QED 0.39
Compound (SMILES): CCC1CCc2nc3c(F)cc(-c4nc(Nc5ccc(CN6CCN(C)CC6)cn5)ncc4F)cc3n21
InChIKey: YASYFVUJCWYQTN-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition Assay: In vitro inhibition of CDK (CDK1, CDK4, CDK6) activity by compounds of the present invention was tested by the following method.1. Preparation of kinase reaction buffer I: 5× Reaction Buffer A (Promega; V307A-C) provided in the kit was diluted with a mixture of Milli Q H2O and 0.1M DTT (dithiothreitol) to 4× kinase buffer; then Milli Q H2O was added in a proper proportion, to finally formulate into 1× kinase buffer.Preparation of kinase reaction buffer II: 0.5% DMSO (dimethyl sulfoxide) was added into 1× kinase reaction buffer and uniformly mixed to obtain the title buffer.2. Preparation of kinase solution: 100 ng/μl kinase stock solution was formulated with 1× kinase reaction buffer into kinase solution with the desired concentration for each reaction system.3. Preparation of solution of test compound and LY2835219 as a control:(1) Preparation of Solution of LY2835219 as a Controla. 1 μl of 10 mM standard stock solution was added respectively into 9 μl of kinase reaction buffer I and uniformly mixed; then 90 μl of kinase reaction buffer I was added and uniformly mixed; and then 100 μl of kinase reaction buffer I was added and uniformly mixed, to achieve a final concentration of 50 μM.b. 40 μl of kinase reaction buffer II was added into Well B2-B10 of a 96-well plate; and 50 μl of above-mentioned solution was added into Well B1;c. 10 μl of solution was taken from Well B1, added into Well B2 and uniformly mixed, then 10 μl of dilution was taken from Well B2 and added into Well B3, the serial dilution was continued up to B9, to obtain 5-fold serial dilutions of the reference solution.
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 504.59, ALogP 4.55, HBA 8, HBD 1, PSA 75, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\NC(=O)/C(=C3/C(=O)Nc4ccccc43)S2)cc1
InChIKey: QMJXAJVVIKYUSC-YPKPFQOOSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane carbonic anhydrase 9 by stopped-flow CO2 hydrase assay
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 400.44, ALogP 1.55, HBA 6, HBD 3, PSA 130.72, QED 0.66
Compound (SMILES): O=C(CCCCN(Cc1ccccc1)Cc1ccccc1)NO
InChIKey: MENYNRNBUGXEJK-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) expressed in Escherichia coli using fluor de Lys(R) as substrate pretreated for 5 mins followed by substrate addition measured after 35 mins by fluorescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 312.41, ALogP 3.36, HBA 3, HBD 2, PSA 52.57, QED 0.42
Compound (SMILES): Cc1cc(-n2cc3c(n2)CN(C(=O)c2cc(S(C)(=O)=O)ccc2N2CCC(F)(F)CC2)C3)ccn1
InChIKey: UVGRMAGENRJKRM-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of recombinant human GlyT2 expressed in HEK293 cells assessed as reduction in [14C]glycine uptake after 2 hrs by microbeta scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.56, ALogP 3.37, HBA 7, HBD 0, PSA 88.4, QED 0.54
Compound (SMILES): O=S(=O)(Nc1cc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)cnc1Cl)c1ccccc1
InChIKey: JOOQGACJDJKFPA-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length His-tagged PI3K p110delta/p85alpha expressed in baculovirus expression system using PIP2/PS as substrate after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 461.93, ALogP 5.14, HBA 5, HBD 2, PSA 100.63, QED 0.35
Compound (SMILES): Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2[nH]ncc2c1=O
InChIKey: SSEVBNPAVKLWFQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Non-competitive inhibition of human recombinant ALDH1A1 assessed as reduction of NAD(P)H formation using varying levels of NAD+
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 366.42, ALogP 3.85, HBA 5, HBD 1, PSA 63.57, QED 0.44
Compound (SMILES): CCC(=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1)c1cccc(C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(N)=O)c1
InChIKey: QILMXYSQMXEFFS-HTZDTEJJSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of PGPH activity of human 26S proteasome using Z-LLE-MCA as substrate measured for 1 hr by fluorescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 1022.34
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3cc[n+](Cc4ccc(F)cc4)cc3)ccc12.[Br-]
InChIKey: PDFLRMDYGUHWFB-UHFFFAOYSA-M
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB using p-tyramine as substrate after 15 mins by Amplex Red dye-based fluorometric method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 376.41, ALogP 4.16, HBA 3, HBD 0, PSA 43.32, QED 0.39