lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccc(COc2ccc3c(c2)CCC(CN2CC(C(=O)O)C2)=C3C)c(OC)c1
InChIKey: YIGPRAVAOIAMEC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO-K1 cells assessed as increase in S1P-stimulated calcium influx preincubated for 5 mins followed by S1P stimulation measured every 3 secs by fluorescence method
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 421.54, ALogP 4.57, HBA 4, HBD 1, PSA 59, QED 0.68
Compound (SMILES): C[C@]1(CO)[C@H]2CC[C@@]3(CO3)[C@@H](CCc3ccc(-c4cccc(C(F)(F)F)c4)cn3)[C@]2(C)CC[C@H]1O
InChIKey: HRLNZTMQWVVMFU-GGSNJDJHSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at human PAR1 expressed in HEK293 cells co-expressing Galpha15 assessed as inhibition of haTRAP-induced calcium mobilization preincubated for 15 mins followed by haTRAP addition by calcium-4 dye based FLIPR assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 489.58, ALogP 5.65, HBA 4, HBD 2, PSA 65.88, QED 0.53
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)c3cccnc3n2)cc1)Nc1cccc(CO)c1
InChIKey: MXOKNKPVSNPWNS-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Competitive inhibition of human PI3K p110alpha/p85alpha using PIP2 as substrate preincubated for 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 7.83 nM (pChEMBL 8.109999656677246)
Descriptors: MW 456.51, ALogP 3.66, HBA 7, HBD 3, PSA 112.5, QED 0.42
Compound (SMILES): Cn1c(=O)c2[nH]c(N3CCN(c4ccc(F)cc4)CC3)nc2n(C)c1=O
InChIKey: XWFBJWRWMVJEJH-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human dCTPase 1
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 358.38, ALogP 0.43, HBA 7, HBD 1, PSA 79.16, QED 0.72
Compound (SMILES): COC(=O)CCCCN1C(=O)[C@H](CC(C)C)N=C(c2ccccc2)c2ccccc21
InChIKey: IVBJEKPPONEYNF-NRFANRHFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human KDAC1 using substrate A after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 406.53, ALogP 4.63, HBA 4, HBD 0, PSA 58.97, QED 0.47
Compound (SMILES): COc1ccc(CN2CCC(COC(=O)/C=C/c3ccc(O)c(OC)c3)CC2)cc1
InChIKey: WXERTBOJSFMTBS-UXBLZVDNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate pretreated for 10 mins followed by substrate addition measured at 12 secs interval for 5 mins by Ellman's method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 411.5, ALogP 3.88, HBA 6, HBD 1, PSA 68.23, QED 0.53
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3cccc(OC(F)(F)F)c3)cc2O)n1
InChIKey: RTQJJWIXXCWNQD-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and in absence of EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 371.3, ALogP 3.3, HBA 7, HBD 2, PSA 97.47, QED 0.73
Compound (SMILES): Cc1ncc(CNC(=O)c2cnc(CNS(=O)(=O)c3ccc(F)c(Cl)c3)cn2)s1
InChIKey: BRNKHERDLJYUNK-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Negative allosteric modulation of human GluN1/GluN2A expressed in T-REx-CHO-K1 cells by fluorometric calcium mobilization assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 455.92, ALogP 2.44, HBA 7, HBD 2, PSA 113.94, QED 0.57
Compound (SMILES): C=CC(=O)Nc1cccc(C(=O)Nc2ccc(Nc3cc(-c4c(-c5ccc(F)cc5)nc(SC)n4C)ccn3)c(C)c2)c1
InChIKey: JSOCRZCXAZAHPO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant 6x-His-tagged JNK3 (39 to 402 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as reduction in ATF2 phosphorylation measured after 50 mins by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 592.7, ALogP 7.44, HBA 7, HBD 3, PSA 100.94, QED 0.12
Compound (SMILES): N#Cc1c(N)ncnc1N1CCC[C@H]1c1nc2cccc(C#CCCCC(=O)N3CCCC3)c2c(=O)n1-c1ccccc1
InChIKey: MMXTWVANHYFOON-MHZLTWQESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate measured after 30 mins by HTRF assay
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 572.67, ALogP 4.12, HBA 9, HBD 1, PSA 134.03, QED 0.27
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)CCc1ccc(NC(=O)c2ccccc2)cc1
InChIKey: GSBVOMWOTJXKPU-NTEUORMPSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in human TZM-bl cells infected with CCR5-tropic HIV-1 Bal assessed as inhibition of viral entry after 3 days by luciferase reporter gene assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 387.44, ALogP 4.57, HBA 4, HBD 3, PSA 86.63, QED 0.41
Compound (SMILES): CCOc1ccc(Cc2cc([C@]34OC[C@](OCC)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1
InChIKey: VKONAMHJBLHJIO-HPAIXVDQSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as decrease in uptake of [14C]AMG after 120 mins by TopCount method
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 450.92, ALogP 2.36, HBA 7, HBD 3, PSA 97.61, QED 0.6
Compound (SMILES): CCN(CCCCCCNC(=O)COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1)Cc1ccccc1OC
InChIKey: XPJGDAJASRRBFQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate AChE using acetylthiocholine iodide as substrate after 15 mins in presence of BuChE inhibitor iso-OMPA by Ellman's method
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 618.73, ALogP 5.77, HBA 9, HBD 2, PSA 119.7, QED 0.14
Compound (SMILES): COc1ccc(Nc2ncnc3c2C(c2ccc(O)c(OC)c2)c2c(n[nH]c2C)O3)cc1
InChIKey: MSYQVRZPZWLTRB-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate pretreated for 5 mins followed by substrate addition measured by UV-vis spectrophotometric method
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 431.45, ALogP 4.26, HBA 8, HBD 3, PSA 114.41, QED 0.38
Compound (SMILES): COc1cccc(CN2C(=O)CCc3cc4cc(c32)OC/C=C/CO[C@H]2C[C@@H](CO)N(C2)c2cc(n3ncc(Cl)c3n2)N4)c1
InChIKey: QUTCDOJKEIYLAL-ZPRFHTKYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of SMRT2 H1426W mutant peptide binding to N-terminal His6-tagged human BCL6 BTB domain C8Q/C67R/C84N mutant expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by SMRT2 H1426W mutant peptide addition measured after 60 mins by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 617.11, ALogP 4.52, HBA 10, HBD 2, PSA 113.69, QED 0.32
Compound (SMILES): Cn1c(C(=O)Nc2ccccc2)cc2occc21
InChIKey: XYFGJDBGUSSRRO-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using biotinylated H3K4me1 peptide as substrate preincubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 = 89500 nM (pChEMBL 4.050000190734863)
Descriptors: MW 240.26, ALogP 3.02, HBA 3, HBD 1, PSA 47.17, QED 0.75
Compound (SMILES): CCOC(=O)C1=C(CN2CCOC(C(=O)O)C2)NC(c2nccs2)=NC1c1ccc(F)cc1Br
InChIKey: FCJDODZOLZGBBE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by manual-patch-clamp electrophysiology assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 553.41, ALogP 2.74, HBA 9, HBD 2, PSA 113.35, QED 0.5
Compound (SMILES): CNc1cc(C2(C(=O)Nc3cc(C(=O)Nc4ccccc4)ccc3C)CC2)ncn1
InChIKey: GFCJONRETLSHAV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human N-terminal GST-tagged BRAF catalytic domain (416 to 766 residues) V600E mutant expressed in baculovirus expression system using human His6-tagged MEK1 K97R mutant as substrate pretreated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter binding method
Measurement: IC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 401.47, ALogP 3.75, HBA 5, HBD 3, PSA 96.01, QED 0.58
Compound (SMILES): C[C@]1(C=O)[C@H](O)CC[C@@]2(C)[C@H](/C=C/c3ccc(-c4cccc(F)c4)c[n+]3[O-])[C@@]3(CC[C@H]12)CO3
InChIKey: IDPBXTNLHGAFED-GJVCXPFVSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at human PAR1 expressed in HEK293 cells co-expressing Galpha15 assessed as inhibition of haTRAP-induced calcium mobilization preincubated for 15 mins followed by haTRAP addition by calcium-4 dye based FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 451.54, ALogP 4.3, HBA 4, HBD 1, PSA 76.77, QED 0.33
Compound (SMILES): O=C(CCc1ccc(F)cc1)c1c(O)cc(O)cc1O
InChIKey: GUQXYRQMPRGTNQ-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in HEK293 cells assessed as reduction in 2-deoxyglucose uptake pretreated for 10 mins followed by 2-deoxyglucose addition in presence of sodium buffer measured after 1 hr by resazurin dye based fluorescence assay
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 276.26, ALogP 2.76, HBA 4, HBD 3, PSA 77.76, QED 0.75
Compound (SMILES): Cc1cccc(C)c1-c1cccc(OCc2ccc(CCC(=O)O)s2)c1
InChIKey: XJLBHAVBCXJGHM-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular Ca2+ flux by Fluo 4-AM dye based assay
Measurement: EC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 366.48, ALogP 5.63, HBA 3, HBD 1, PSA 46.53, QED 0.59
Compound (SMILES): O=C(Nc1cccc2ccccc12)N1CCC(c2c[nH]cn2)CC1
InChIKey: RTJOXOPEXJLQTA-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human H4 receptor expressed in CHO cells co-expressing Galphai2 assessed as inhibition of imetit-induced GTPgamma[35S] binding after 30 mins by microbeta scintillation counting method
Measurement: Ki = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 320.4, ALogP 3.97, HBA 2, HBD 2, PSA 61.02, QED 0.75
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: HXWLKAXCQLXHML-VEJMWSTISA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of LPS-induced tissue factor procoagulant activity in human THP1 cells preincubated for 1 hr followed by LPS addition measured after 5 hrs using factor 10a chromogenic substrate in presence of prothrombin complex
Measurement: IC50 = 0.221 nM (pChEMBL 9.65999984741211)
Descriptors: MW 472.71, ALogP 6.06, HBA 3, HBD 3, PSA 77.76, QED 0.44
Compound (SMILES): Cc1c(C(=O)Nc2ccc(F)c(Cl)c2)noc1C(C)C
InChIKey: GGRSISKZBXLVOC-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: Stabilization of human SMN protein expressed in HEK293 cells expressing SMN2 promoter after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 296.73, ALogP 4.15, HBA 3, HBD 1, PSA 55.13, QED 0.93
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(-c2nc(N3CCOCC3)c3ncccc3n2)cc1
InChIKey: MMWYWQMWYXGQMO-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Competitive inhibition of human PI3K p110alpha/p85alpha using PIP2 as substrate preincubated for 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 426.48, ALogP 4.17, HBA 6, HBD 2, PSA 92.27, QED 0.51
Compound (SMILES): COc1ccccc1CNCCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCCNCCCCN)C3=O
InChIKey: OHFXFRJMJUJUJA-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase-2alpha-mediated relaxation of supercoiled pBR322 DNA after 1 hr by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 571.68, ALogP 2.94, HBA 8, HBD 3, PSA 134.07, QED 0.19
Compound (SMILES): O=C(c1ccccc1)C(F)(c1ccc(-c2cccc(Cc3cc(Cl)c(Cl)cc3Cl)c2F)cc1)P(=O)(O)O
InChIKey: INFSQMJKOWRHRJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of STEP (unknown origin) using pNPP as substrate preincubated for 5 mins followed by substrate addition measured for 20 mins by spectrophotometric analysis
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 581.77, ALogP 8.23, HBA 2, HBD 2, PSA 74.6, QED 0.13
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)c1cnc2c(F)cccc2c1-c1ccc(Cl)cc1
InChIKey: ZKWGJICQXOQLFW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]M-MPEP from mGluR5 in Sprague-Dawley rat cerebrocortical membranes after 60 mins
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 415.85, ALogP 5.67, HBA 3, HBD 0, PSA 47.03, QED 0.41
Compound (SMILES): Cn1nc(-c2cnc(N)c(C#N)n2)nc1C1(c2ccccc2)CC1
InChIKey: MAYFRZAZSIFNCB-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human His6-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 317.36, ALogP 1.81, HBA 7, HBD 1, PSA 106.3, QED 0.79
Compound (SMILES): O=C(c1ccc(-c2ccc(F)cc2F)s1)c1cc(F)c(F)c(O)c1F
InChIKey: QVHCDCUIBFYPSB-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1 assessed as reduction in activation of [2,4,6,7-3H]-E1 substrate to E2 after 10 mins in presence of NADH by RP-HPLC method
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 370.3, ALogP 5.05, HBA 3, HBD 1, PSA 37.3, QED 0.4
Compound (SMILES): CCn1cc(-c2cc(-c3ccc(C)cc3)cnc2N)cn1
InChIKey: KDMVMTSCIKMANC-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human wild type GST-tagged LRRK2 (970 to 2527 residues) preincubated for 30 mins followed by fluorescein-LRRKtide substrate addition after 2 hrs by TR-FRET assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 278.36, ALogP 3.52, HBA 4, HBD 1, PSA 56.73, QED 0.8
Compound (SMILES): [2H]C([2H])([2H])c1[nH]nc2c1C(c1cc(-c3ccc(S(=O)(=O)N(C)C)s3)cc(C(F)(F)F)c1)(C(C)C)C(C#N)=C(N)O2
InChIKey: UWTRFJZKBCFVRC-HPRDVNIFSA-N
Target: SHMT (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9U638
Assay: Inhibition of Plasmodium falciparum SHMT using L-serine/(6S)-THF as substrate by methylene tetrahydrofolate dehydrogenase coupled enzyme assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 551.62, ALogP 4.74, HBA 7, HBD 2, PSA 125.1, QED 0.47
Compound (SMILES): O=C1CN(CCCc2ccccc2)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccncc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1
InChIKey: VJQJNPROJBQZKY-YKORCUBHSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]-CXCL12 from human CXCR7 expressed in CHOK1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 940.12, ALogP 4.72, HBA 7, HBD 6, PSA 201.49, QED 0.1
Compound (SMILES): C[C@H](Oc1ccc(Cc2ccc(OCc3coc(-c4ccccc4)n3)cc2)cc1)C(=O)O
InChIKey: HMPJUJWJRZHLGY-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of GAL4-fused human PPARalpa LBD expressed in human HepG2 cells after 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 429.47, ALogP 5.36, HBA 5, HBD 1, PSA 81.79, QED 0.39
Compound (SMILES): COc1ccc(CCNc2ncnc3ccccc23)cc1OC
InChIKey: KOCRGJPCKSQOIA-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-induced human recombinant amyloid beta (1 to 40 residues) aggregation expressed in Escherichia coli measured over 24 hrs by ThT-based fluorescence spectroscopic method
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 309.37, ALogP 3.3, HBA 5, HBD 1, PSA 56.27, QED 0.76
Compound (SMILES): N#CC1=C(N)N2CCCNC2=C([N+](=O)[O-])C12c1ccccc1-c1nc3ccc([N+](=O)[O-])cc3nc12
InChIKey: XSTOAKTXDFOBKX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin) using acetylthiocholine as substrate preincubated for 20 mins followed by substrate addition by Ellmans method
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 468.43, ALogP 2.25, HBA 10, HBD 2, PSA 177.14, QED 0.42
Compound (SMILES): CNc1ncc(-c2ccc(C(=O)NCc3nc4ccc(OC)cc4[nH]3)cc2)c(OCC2CCNCC2)n1
InChIKey: GVSUOINWZZAADB-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of MELK (unknown origin) containing kinase domain and UBA domain using STK S1 as substrate after 20 mins by HTRF assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 501.59, ALogP 3.38, HBA 8, HBD 4, PSA 126.08, QED 0.28
Compound (SMILES): CC(C)(C)Oc1ccc(C[C@H](NC(=O)CC(c2ccccc2)c2ccccc2)C(=O)O)cc1
InChIKey: CGEBZHJGMWQTHE-VWLOTQADSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDM4 in human SH-SY5Y cells assessed as reduction in MDM4 interaction with p53 after 10 mins by quantitative sandwich immune-enzymatic assay
Measurement: IC50 = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 445.56, ALogP 5.2, HBA 3, HBD 2, PSA 75.63, QED 0.47
Compound (SMILES): C#CCn1c(-c2ccc(C(=O)N/N=C/c3ccc(OC)cc3)cc2)nc2ccccc21
InChIKey: IFXQPFVNMSXRHD-YZSQISJMSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using tyramine as substrate pretreated for 30 mins followed by substrate addition incubated for 30 mins measured at 5 mins interval by horse-radish peroxidase/amplex red-based fluorometric method
Measurement: IC50 = 43317 nM (pChEMBL 4.360000133514404)
Descriptors: MW 408.46, ALogP 4.11, HBA 5, HBD 1, PSA 68.51, QED 0.3
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](CCCCNC(=O)C[C@H](Sc1ccc(Cl)cc1Cl)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C
InChIKey: RGXKRAUFNDSEEW-NBNIWHSLSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant N-terminal Strep2-tagged SIRT5 expressed in Escherichia coli BL21 (DE3) using Abz-GVLK(glutaryl)AY(NO2)GV-NH2 as substrate in presence of NAD+ by fluorescence assay
Measurement: IC50 = 176.6 nM (pChEMBL 6.75)
Descriptors: MW 1244.26
Compound (SMILES): c1ncc(NC2=NC[C@@]3(CN4CCC3CC4)O2)cn1
InChIKey: DIAAFQKNKRLFEO-ZDUSSCGKSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5HT3A receptor assessed as inhibition of 5-HT-induced calcium influx by Fluo-4-AM dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 259.31, ALogP 0.74, HBA 6, HBD 1, PSA 62.64, QED 0.81
Compound (SMILES): Cc1ccncc1CCCNCc1ccc2ccc(N)nc2c1
InChIKey: DURWIDBNTFVYBY-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of recombinant bovine eNOS expressed in Escherichia coli using L-arginine as substrate after 30 secs by hemoglobin capture assay
Measurement: Ki = 562 nM (pChEMBL 6.25)
Descriptors: MW 306.41, ALogP 3.24, HBA 4, HBD 2, PSA 63.83, QED 0.69
Compound (SMILES): O=C(NCC1CC1)c1cc2ccccc2[nH]1
InChIKey: HVPPFHLGPGKQQS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 214.27, ALogP 2.31, HBA 1, HBD 2, PSA 44.89, QED 0.81
Compound (SMILES): C/C(=C\C(=O)c1cc(O)c(Br)cc1O)CCCC(C)(C)O
InChIKey: RJDAWNNBHDXTNY-JXMROGBWSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 expressed in Escherichia coli coexpressing CYP reductase using 7-Ethoxyresorufin as substrate by fluorescence spectrophotometric analysis
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 357.24, ALogP 3.93, HBA 4, HBD 3, PSA 77.76, QED 0.41
Compound (SMILES): O=C(O)CCc1ccc(Oc2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1
InChIKey: NBMKTCICIYWVMJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of selective estrogen receptor alpha degradation in human MCF7 cells harboring TK-ERE-Luc assessed as reduction in estradiol-induced transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 406.46, ALogP 5.79, HBA 5, HBD 3, PSA 86.99, QED 0.38
Compound (SMILES): CN(C)c1cc(Nc2nn([C@H]3COCC[C@@H]3C#N)cc2C(N)=O)cc(F)n1
InChIKey: AHHGVSZRWGXENV-MFKMUULPSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged recombinant human JAK1 catalytic domain expressed in baculovirus expression system using LCB-EQEDEPEGDYFEWLW-NH2 as substrate preincubated for 30 mins followed by ATP addition measured after 120 mins by HTRF assay
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 373.39, ALogP 1.43, HBA 8, HBD 2, PSA 122.09, QED 0.76
Compound (SMILES): COc1cc(C2CCCc3nc(SCc4c(F)cccc4Br)n(-c4ccc(F)cc4)c32)ccc1Cl
InChIKey: AOCPAGJNBJCTBJ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at TGR5 in mouse STC1 cells assessed as increase in cAMP accumulation after 40 mins by mass spectrometric method
Measurement: EC50 = 621 nM (pChEMBL 6.210000038146973)
Descriptors: MW 575.91, ALogP 8.34, HBA 4, HBD 0, PSA 27.05, QED 0.22
Compound (SMILES): COc1ccc(Cc2nnc(SCc3c(F)cccc3F)n2-c2ccc(F)cc2)cc1OC
InChIKey: QYTVXMFHESIMAM-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 transfected in HEK293 cells assessed as cAMP accumulation after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 471.5, ALogP 5.58, HBA 6, HBD 0, PSA 49.17, QED 0.31
Compound (SMILES): Cc1nc(N(C)C(=O)Cc2ccc(-c3ccccc3)cc2)sc1S(=O)(=O)NC1CC1
InChIKey: DPTXBAFJWGRQCR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human Carbonic anhydrase 1 assessed as reduction in CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 441.58, ALogP 3.76, HBA 5, HBD 1, PSA 79.37, QED 0.61
Compound (SMILES): Cc1cc(Nc2ncc3c(n2)N([C@H]2CCN(C(=O)C(C)(C)C)C2)C(=O)N(c2ccccc2Cl)C3)ccc1N1CCN(C)CC1
InChIKey: VKIHZJQIFUFAEP-VWLOTQADSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 617.2, ALogP 5.53, HBA 7, HBD 1, PSA 88.15, QED 0.4
Compound (SMILES): CC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3C[C@H](N)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCCNCCCCNc3ccnc4cc(Cl)ccc34)[C@@]12C
InChIKey: MHCDDXAEFSSFCT-XLOJCVSZSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain using P39 as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by HPLC method
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 709.42, ALogP 8.16, HBA 8, HBD 3, PSA 115.57, QED 0.14
Compound (SMILES): CN(C/C=C/c1ccccc1F)Cc1ccc2c(c1)OCCC2.Cl
InChIKey: WFOFMOSDFFFUCN-KQGICBIGSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 311.4, ALogP 4.3, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CCCCC1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc3ccc(NC(=N)N)cc3)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N2
InChIKey: SVWRACUPENKEAF-ZOCRTVNTSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G using Suc-AAPF-MCA as substrate after 30 mins
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 1547.78
Compound (SMILES): CCN(CC)c1ccc(NC(=O)Nc2ccc(-c3ccnc4[nH]nc(C)c34)cc2)cc1
InChIKey: MUGQYYFPFUTADE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 5352 nM (pChEMBL 5.269999980926514)
Descriptors: MW 414.51, ALogP 5.42, HBA 4, HBD 3, PSA 85.94, QED 0.39
Compound (SMILES): Cl.Oc1cccc(CCN(CCc2ccccc2)CC2CCCCC2)c1
InChIKey: LCIRCKNBEUORRZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki = 0.061 nM (pChEMBL 10.210000038146973)
Descriptors: MW 337.51, ALogP 5.06, HBA 2, HBD 1, PSA 23.47, QED 0.73
Compound (SMILES): CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(CCCC(=O)NCC(=O)N4CCN(C)CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: BLOLQGRGPZTRLZ-ZOROSQJXSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human HA-tagged SGLT1 expressed in HEK293 cells assessed as decrease in [14C]-AMG uptake measured after 1 to 2 hrs by scintillation counting method
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 585.77, ALogP 1.64, HBA 8, HBD 4, PSA 122.57, QED 0.33
Compound (SMILES): COc1cc(-c2ccc(C(F)(F)F)cc2)c(F)cc1-c1nccc2cc(S(=O)(=O)Nc3ccon3)ccc12
InChIKey: LXRNRWHJNMXTLP-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells incubated for 3 to 5 mins at -125 mV holding potential by electrophysiology assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 543.5, ALogP 6.52, HBA 6, HBD 1, PSA 94.32, QED 0.25
Compound (SMILES): CN1CCCCOc2ccnc3[nH]c(=O)n(c23)-c2nc1ccc2Cl
InChIKey: YXMJUUARHWYXHZ-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of N-terminal FLAG-tagged PKCtheta (unknown origin) expressed in baculovirus expression system using fluorescein-PKC as substrate preincubated for 5 mins followed by substrate addition measured after 60 mins in presence of ATP by Lathascreen TR-FRET assay
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 345.79, ALogP 2.37, HBA 6, HBD 1, PSA 76.04, QED 0.68
Compound (SMILES): CC1(C)OCCN(c2cc(-c3cc(Cl)c4c(N)ncnn34)ccc2C#N)C1=O
InChIKey: SAKNYPNGZWVPOL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) after 60 mins using fluorescein-labeled kinase tracer by HTRF assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 396.84, ALogP 2.65, HBA 7, HBD 1, PSA 109.54, QED 0.71
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N1CCN(C(=O)C2Sc3ccccc3N(CC)C2=O)CC1
InChIKey: CKFOSZNQQBPCOF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant N-terminal His6-tagged human GSK3beta H350L mutant expressed in baculovirus infected Sf21 insect cells using polypeptide GS-2 as substrate after 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 543.82, ALogP 6.67, HBA 4, HBD 0, PSA 60.93, QED 0.17
Compound (SMILES): O=c1cc(-c2c(F)cccc2F)oc2c1ccc1ccccc12
InChIKey: YEBVEGTXPULIIM-UHFFFAOYSA-N
Target: Carboxylic ester hydrolase (SINGLE PROTEIN), Sus scrofa
UniProt: A0A286ZKB1
Assay: Inhibition of porcine cholesterol esterase using para-nitrophenyl butyrate as substrate after 5 mins in presence of sodium taurocholate by spectrophotometric method
Measurement: IC50 = 1.99 nM (pChEMBL 8.699999809265137)
Descriptors: MW 308.28, ALogP 4.89, HBA 2, HBD 0, PSA 30.21, QED 0.47
Compound (SMILES): CN(Cc1cc(F)cc(F)c1F)C(=O)C1(C(F)(F)F)CCC1
InChIKey: PSPFBXRXYPDHDJ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human HT-29 cells assessed as reduction in TNFalpha/z-VAD-FMK-induced necrosis after 24 hrs by Cell Titer-Glo luminescent cell viability assay
Measurement: EC50 = 656 nM (pChEMBL 6.179999828338623)
Descriptors: MW 325.25, ALogP 3.79, HBA 1, HBD 0, PSA 20.31, QED 0.61
Compound (SMILES): CC[C@@H](CO)N(C(C)=O)c1ccc2ncc(-c3cccc(NC(C)=O)c3)n2n1
InChIKey: YELPLVUUDHOICI-KRWDZBQOSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 381.44, ALogP 2.48, HBA 6, HBD 2, PSA 99.83, QED 0.68
Compound (SMILES): Nc1nc(O[C@H](c2ccc(-c3ccc4[nH]ncc4c3)cc2)C(F)(F)F)cc(N2CCC3(CC2)CN[C@H](C(=O)O)C3)n1
InChIKey: QCQDWDAWOMZLGB-XUZZJYLKSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 567.57, ALogP 4.32, HBA 8, HBD 4, PSA 142.28, QED 0.27
Compound (SMILES): O=Cc1cccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)c1
InChIKey: HFTJQBWJXAYAHK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant human His-tagged AXL expressed in insect cells after 60 mins by Z'-LYTE assay
Measurement: IC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 298.35, ALogP 4.71, HBA 2, HBD 1, PSA 45.75, QED 0.56
Compound (SMILES): COc1ccc2c(c1)c(CN1CCN(C)CC1)cn2S(=O)(=O)c1cccc2ccccc12
InChIKey: SQOLFDPPCIHHBR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5-HT6 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 449.58, ALogP 3.79, HBA 6, HBD 0, PSA 54.78, QED 0.46
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1-c1ccncc1)c1cccc(-c2ncccc2C(F)(F)F)c1
InChIKey: KFGKOOFLEPYEQF-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of slow inactivated human NaV1.7 expressed in HEK293 cells at -20 mV holding potential after 5 mins by IonWorks electrophysiology method
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 487.4, ALogP 7.1, HBA 3, HBD 1, PSA 54.88, QED 0.31
Compound (SMILES): CC(=O)c1ccc(OCCCN2CCN(c3ccccn3)CC2)cc1O
InChIKey: AOJCCGGSKWCHFI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 355.44, ALogP 2.58, HBA 6, HBD 1, PSA 65.9, QED 0.61
Compound (SMILES): COc1ccc(NC(=N)NCCCOc2ccc(F)cc2)cc1
InChIKey: VAOKFJZCNXIHTK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 416.8 nM (pChEMBL 6.380000114440918)
Descriptors: MW 317.36, ALogP 3.24, HBA 3, HBD 3, PSA 66.37, QED 0.42
Compound (SMILES): Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(Cc3cccc(CN)c3)c(=O)n12
InChIKey: LWHUTTJNXJBIGQ-AWEZNQCLSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human His6-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 445.55, ALogP 3.14, HBA 9, HBD 3, PSA 135.12, QED 0.41
Compound (SMILES): CC(=O)N1CCc2c(ncnc2Oc2ccc3c(ccn3C(=O)Nc3cc(C4CC4)on3)c2)C1
InChIKey: ASMFOWOLISPYBP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) expressed in mouse Ba/F3 cells
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 458.48, ALogP 4.07, HBA 8, HBD 1, PSA 115.38, QED 0.49
Compound (SMILES): O=C(Nc1ccc(-c2ccc(C(=O)N3CCC[C@H]3C(=O)O)nc2)cc1)Nc1cccc(C(F)(F)F)c1
InChIKey: HLIOKEKNYKPXNX-NRFANRHFSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant full length human DGAT1 expressed in Sf9 insect cells using 1,2-didecanoyl-sn-glycerol as substrate after 60 mins in presence of palmitoyl-1-14C coenzyme A by scintillation counting
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 498.46, ALogP 5.1, HBA 4, HBD 3, PSA 111.63, QED 0.45
Compound (SMILES): COc1cc(-c2cccc(F)c2)c(Cl)cc1-c1nccc2cc(S(=O)(=O)Nc3ncco3)ccc12
InChIKey: UHRYRVKAPATKIV-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells assessed as reduction in peak inward current by ionworks quattro electrophysiology assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.95, ALogP 6.16, HBA 6, HBD 1, PSA 94.32, QED 0.29
Compound (SMILES): COc1ccc(/C=C2\CCn3c2nc2cc(NCCCN4CCOCC4)c(F)cc2c3=O)cc1
InChIKey: WZQOURAJJIKXHS-XDJHFCHBSA-N
Target: Nucleoside diphosphate kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P22392
Assay: Binding affinity to N-terminal NT-647-NHS labeled NM23-H2 (unknown origin) after 30 mins by MST analysis
Measurement: Kd = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 464.54, ALogP 3.62, HBA 7, HBD 1, PSA 68.62, QED 0.54
Compound (SMILES): COc1ccccc1CN(C)CCNC(=O)COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1
InChIKey: HYMDWQNBNZVEES-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate AChE using acetylthiocholine iodide as substrate after 15 mins in presence of BuChE inhibitor iso-OMPA by Ellman's method
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 562.62, ALogP 4.12, HBA 9, HBD 1, PSA 108.7, QED 0.26
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CSc1nc2cc(O)ccc2[nH]1
InChIKey: WTYJKUDMDXNBEV-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues) /human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using histone H4 as substrate preincubated for 15 mins followed by substrate/S-adenosyl methionine addition measured after 60 mins by alpha LISA assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.39, ALogP 2.79, HBA 6, HBD 3, PSA 104.31, QED 0.48
Compound (SMILES): Cc1cc(Nc2nc(Nc3ccc(NC(=O)C4CC4)cc3)nc(N3CCCCC3)n2)n[nH]1
InChIKey: HOMGIPMXDYGBBQ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of RIPK1 in mouse L929sA cells transfected with human Fas assessed as inhibition in TNF-induced necroptosis pretreated for 0.5 hrs followed by TNF and zVAD.fmk addition measured after 3 hrs by Hoechst 33342/propidium iodide staining-based assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 433.52, ALogP 3.73, HBA 8, HBD 4, PSA 123.75, QED 0.44
Compound (SMILES): N=C1/C(=C/c2ccc(-c3cccc(C(=O)O)c3)o2)C(=O)N=C2SC(C3CCCCC3)=NN12
InChIKey: GPCYKHCHVIFLKK-XKVLWOBQSA-N
Target: U5 small nuclear ribonucleoprotein 200 kDa helicase (SINGLE PROTEIN), Homo sapiens
UniProt: O75643
Assay: Inhibition of full length recombinant human N-terminal His-tagged BRR2 RNA dependent ATPase activity expressed in baculovirus infected Sf9 cells using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 448.5, ALogP 4.84, HBA 6, HBD 2, PSA 119.32, QED 0.65
Compound (SMILES): O=C1/C(=C/c2c[nH]c3nc(F)ccc23)Oc2c1ccc(O)c2CN1CCNCC1
InChIKey: CDCCSMFZFIVBAZ-MFOYZWKCSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 2 hrs by electrophoretic mobility shift assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 394.41, ALogP 2.43, HBA 6, HBD 3, PSA 90.48, QED 0.47
Compound (SMILES): NC(=O)c1cc(Cl)c2c(Cl)c(-c3ccccc3)n(C3CCCNC3)c2n1
InChIKey: LMUQPBXEPPNVJF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues by TR-FRET assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 389.29, ALogP 4.03, HBA 4, HBD 2, PSA 72.94, QED 0.71
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@H](CC1CCCCC1)NC(=O)CNC(=O)[C@@H](N)CO)[C@@H](C)CC)C(=O)NCC(N)=O
InChIKey: ZUSJCUAAIKGSOP-ADOSZGNHSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Displacement of [125I]-human ANP from human NPR-1 incubated for 2 hrs by top count method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1139.33
Compound (SMILES): O=C(O)COc1cc(Cl)ccc1C(=O)NCc1c(Br)c(Br)c(Br)c(Br)c1Br
InChIKey: QYSFXUVFRUYJCZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of human AKR1B10 expressed in Escherichia coli BL21(DE3) using pyridine-3-aldehyde as substrate measured for 3 mins by UV-vis spectrophotometer
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 714.22, ALogP 6.55, HBA 3, HBD 2, PSA 75.63, QED 0.26
Compound (SMILES): CSc1sc(C(=O)Nc2ccn(C)n2)c2c1-c1sncc1CC2
InChIKey: LTDHSYFBXJACGM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in human SW620 cells assessed as decrease in STAT1 phosphorylation at Ser727 after 2 hrs by Western blot method
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 362.51, ALogP 3.68, HBA 7, HBD 1, PSA 59.81, QED 0.72
Compound (SMILES): CC(C)N1CCN(Cc2cnc(C#Cc3cccc4nc([C@@H]5CCCN5c5ncnc(N)c5C#N)n(-c5ccccc5)c(=O)c34)s2)CC1
InChIKey: SLQRFUKSDSZWJA-PMERELPUSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate measured after 30 mins by HTRF assay
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 656.82, ALogP 4.35, HBA 12, HBD 1, PSA 133.09, QED 0.26
Compound (SMILES): COc1c(F)cc(CNc2c3c(nc4ccc(C#N)cc24)CCN(C(C)=O)C3)cc1Cl
InChIKey: SSETYESQQMRJSD-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5A1 using FAM-labelled cGMP as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 438.89, ALogP 4.42, HBA 5, HBD 1, PSA 78.25, QED 0.65
Compound (SMILES): CCOC(=O)c1nnc(N)nc1C(F)(F)F
InChIKey: JYPPVOSMEUAYLU-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 236.15, ALogP 0.65, HBA 6, HBD 1, PSA 90.99, QED 0.76
Compound (SMILES): CC(C)(N)[C@H](N[C@H]1CCc2cc(C#Cc3ccc(Cn4ccnc4CO)cc3)ccc21)C(=O)NO
InChIKey: HMFUASPGNDZNJF-UKILVPOCSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of LpxC in Escherichia coli isolate 35 ATCC 25922
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 473.58, ALogP 2.01, HBA 7, HBD 5, PSA 125.43, QED 0.2
Compound (SMILES): O=C(NC[C@]1(O)CO[C@H](CNC(=O)c2ccccc2Cl)[C@H]1O)c1ccoc1
InChIKey: DJCRCYLTSSHYBQ-RKVPGOIHSA-N
Target: Signal transduction protein TRAP (SINGLE PROTEIN), Staphylococcus aureus (strain Mu50 / ATCC 700699)
UniProt: Q7A2Q4
Assay: Inhibition of methicillin-resistant Staphylococcus aureus Mu50 TRAP assessed as potentiation of vancomycin-induced antibiofilm activity treated for 4 hrs prior to vancomycin addition measured after 20 hrs
Measurement: EC50 = 68500 nM (pChEMBL 4.159999847412109)
Descriptors: MW 394.81, ALogP 0.58, HBA 6, HBD 4, PSA 121.03, QED 0.57
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(NC(=O)CCCCCCC(=O)O)cc3)nc2n1C1CCCC1
InChIKey: YVTYVNDYFCUOJB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 520.63, ALogP 5.36, HBA 7, HBD 3, PSA 129.45, QED 0.27
Compound (SMILES): Cn1nc(-c2cnc(N)c(-n3nnc4ccccc43)n2)nc1CC1CCOCC1
InChIKey: CQFAQAKMXBWXNT-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human His6-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 391.44, ALogP 1.56, HBA 10, HBD 1, PSA 122.45, QED 0.56
Compound (SMILES): CC(O)COc1cc(C(=O)N2CCC[C@@H](N)C2)nn1-c1ccc(C#N)cc1
InChIKey: MOFCGZACUULOHU-AWKYBWMHSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant N-terminal truncated LSD1 (151 to 852 residues) expressed in Escherichia coli using Histone H3(1 to 21)K4(Me1) biotin peptide as substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 369.43, ALogP 1.07, HBA 7, HBD 2, PSA 117.4, QED 0.81
Compound (SMILES): CCn1cc(C(CC)(CC)c2ccc(C#CC(O)(CC)CC)c(C)c2)cc1C(=O)NCCC(=O)O
InChIKey: NSHFORRNSDBYPI-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR in human HL60 cells assessed as induction of cell differentiation by measuring increase in NBT positive cells by Wright staining based microscopic method
Measurement: EC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 480.65, ALogP 5.03, HBA 4, HBD 3, PSA 91.56, QED 0.39
Compound (SMILES): CCCc1ccc(OCC(=O)N(CC)Cc2cccs2)cc1
InChIKey: PYRAUBQQNMORPP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at human TRPM8 expressed in HEK293 cells assessed as increase in intracellular calcium level after 15 mins by Fluo-3-AM dye-based fluorescence assay
Measurement: EC50 = 1813 nM (pChEMBL 5.739999771118164)
Descriptors: MW 317.45, ALogP 4.13, HBA 3, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): O=C(O)c1ccccc1S[C@@H]1CN[C@H](C(=O)O)C1
InChIKey: YPBDKMOKCCZSBI-CBAPKCEASA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]NF608 from eGFP-fused recombinant rat full length GluK1 receptor expressed in HEK293T/17 cells by liquid scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 267.31, ALogP 1.29, HBA 4, HBD 3, PSA 86.63, QED 0.76
Compound (SMILES): Cc1c(-c2c(N=O)nc3ncccn23)cnn1-c1ccccc1
InChIKey: GCVXPIPNRJHISW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate by colorimetric enzyme immune assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 304.31, ALogP 3.29, HBA 7, HBD 0, PSA 77.44, QED 0.54
Compound (SMILES): COc1ccc2cc(C(=O)/C=C/c3cccnc3)ccc2c1
InChIKey: MPDPEUALCUWORP-RUDMXATFSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human liver CYP1B1 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using 7-ethoxyresorufin as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 289.33, ALogP 4.14, HBA 3, HBD 0, PSA 39.19, QED 0.54
Compound (SMILES): Cl.NCc1ccnc(Oc2cccc(C(=O)N3C[C@H](O)[C@@H](F)C3)c2)c1
InChIKey: BKRZYDXKJLEFCP-YYLIZZNMSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction of H2O2 production from oxidative deamination of DAP preincubated for 2 hrs followed by substrate addition measured every 2 mins for 1 hr by amplex red reagent-based fluorescence assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 331.35, ALogP 1.49, HBA 5, HBD 2, PSA 88.68, QED 0.89