lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1ccc(CCNC(=O)c2ccc(O)cc2N)cc1
InChIKey: AONULGANRKIVRR-UHFFFAOYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Partial agonist activity at human N-terminal alphaHis-SUMO-tagged ERRgamma-LBD (229 to 458 residues) expressed in Escherichia coli BL21 gold (DE3) cells assessed as decrease in RIP140 peptide recruitment after 2 hrs by TR-FRET assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 312.41, ALogP 3.24, HBA 3, HBD 3, PSA 75.35, QED 0.76
Compound (SMILES): Cc1ccc2[se]c(=S)ccc2c1
InChIKey: QUOKHMNGQWOAHV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated 15 mins prior to testing by CO2 hydration based stopped-flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 239.2
Compound (SMILES): CC(=O)NCCN(C)c1cccc(OCCCCNC(=O)Oc2cccc(-c3ccccc3)c2)c1
InChIKey: ZIBOWZXDOOQHRW-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]iodomelatonin from human MT1 receptor expressed in rat NIH/3T3 cell membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 475.59, ALogP 4.87, HBA 5, HBD 2, PSA 79.9, QED 0.37
Compound (SMILES): COc1cc(F)ccc1-c1ccnc(Nc2ccc(S(=O)(=O)Nc3noc(C)c3C)cc2)n1
InChIKey: PEFQLFPPRNGLJD-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of N-terminal GST-HIS6 fusion protein tagged human full length CDK9 (M1 to F372 residues)/N-terminal GST-HIS6 fusion protein tagged human Cyclin-T1 (M1 to K726 residues) expressed in Sf9 cells at 10 uM using TAMRA-Rbtide substrate and ATP incubated for 1 hr by fluorescent polarization assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 469.5, ALogP 4.44, HBA 8, HBD 2, PSA 119.24, QED 0.41
Compound (SMILES): COc1cc2ncc(C(=O)N3CCN(C(=O)C4CC4)CC3)c(N3CCC4(CC3)OCCO4)c2cc1OC
InChIKey: SLPWPZVOJKBWFO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 510.59, ALogP 2.29, HBA 8, HBD 0, PSA 93.67, QED 0.61
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)NCCOc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: AKUASIWSLQWUSP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 267.9 nM (pChEMBL 6.570000171661377)
Descriptors: MW 404.53, ALogP 2.83, HBA 4, HBD 2, PSA 98.49, QED 0.63
Compound (SMILES): CCn1c2ccc(F)cc2c2cc(C(=O)NCc3ccc(S(=O)(=O)CC)cc3)ccc21
InChIKey: DOIWQVIHSJBVKX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((20-methoxy-[1,10-biphenyl]-4-yl)methyl)benzenesulfonamide -induced co-activator europium-labeled SRC1 peptide recruitment after 1 hr by LANCE-FRET assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 438.52, ALogP 4.68, HBA 4, HBD 1, PSA 68.17, QED 0.48
Compound (SMILES): COc1ccc2c(c1)/C(=N\N(c1ccccc1)c1ccccc1)C(=O)N2
InChIKey: YCJSBWBTBOZPHG-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant catalytic human GST-tagged LLRK2 (970 to 2527 residues) expressed in baculovirus expression system using LRRKtide as substrate after 1 hr by alexaFluor-ADP-based FRET assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 343.39, ALogP 4.19, HBA 4, HBD 1, PSA 53.93, QED 0.72
Compound (SMILES): Fc1ccccc1C1=N[C@@H](C2CC2)C(=S)Nc2ccc(Cl)cc21
InChIKey: LKGPDMRXMQWPFR-INIZCTEOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human wild type M1 receptor assessed as increase in acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 344.84, ALogP 4.85, HBA 2, HBD 1, PSA 24.39, QED 0.79
Compound (SMILES): CC(C(=O)NCCCCOc1ccc(S(N)(=O)=O)cc1)c1cccc(C(=O)c2ccccc2)c1
InChIKey: WCTKEYVDQAIYKK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 480.59, ALogP 3.64, HBA 5, HBD 2, PSA 115.56, QED 0.32
Compound (SMILES): O=C(Nc1nc2ccc(C(F)(F)F)cc2s1)c1ccc(OC(F)F)c(OCC2CC2)c1
InChIKey: NBIHCYZLNRXOTD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B by ELISA
Measurement: IC50 = 5.23 nM (pChEMBL 8.279999732971191)
Descriptors: MW 458.41, ALogP 5.96, HBA 5, HBD 1, PSA 60.45, QED 0.44
Compound (SMILES): Cc1cc2c(o1)c(C(=O)Nc1cccc(C(F)(F)F)c1)cc1nc(Nc3c(Cl)cccc3Cl)[nH]c12
InChIKey: FBDBWPPEECIHBW-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES1 expressed in CHO cells using PGH2 as substrate pretreated for 10 mins followed by substrate addition measured after 1 min
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 519.31, ALogP 7.94, HBA 4, HBD 3, PSA 82.95, QED 0.23
Compound (SMILES): OCc1cccc(-c2ccncc2)c1
InChIKey: ZORHPGKUTIFODF-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of full-length N-terminal GST-fused human PKC-iota expressed in baculovirus expression system using (5FAM) RFARKGSLRQKNV as substrate after 60 mins by caliper assay
Measurement: IC50 = 2216000 nM (pChEMBL 2.6500000953674316)
Descriptors: MW 185.23, ALogP 2.24, HBA 2, HBD 1, PSA 33.12, QED 0.78
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=[Se])Nc2ccccc2)c1
InChIKey: ZNJCOPMXQMVMNA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 343.2 nM (pChEMBL 6.460000038146973)
Descriptors: MW 354.29
Compound (SMILES): CCCCCCCCCCCCC/C=C/C(=O)N1CCCCCC1
InChIKey: JRUZKDISYLKHPI-KNTRCKAVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Competitive inhibition of electric eel AChE assessed as inhibition constant for enzyme inhibitor complex preincubated for 20 mins followed by acetylthiocholine iodide substrate addition and measured for 30 mins at 1 min intervals by Ellman's method
Measurement: Ki = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 335.58, ALogP 6.65, HBA 1, HBD 0, PSA 20.31, QED 0.27
Compound (SMILES): O=C(O)CNC(=O)c1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIKey: AJDPQOBDAJWFMH-RZDIXWSQSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus-infected High Five cells S9 fraction using CMNPC substrate by fluorescence based assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 495.45, ALogP 3.91, HBA 5, HBD 4, PSA 125.99, QED 0.44
Compound (SMILES): COc1ccc(O)c(/C=N/c2ccc(OCc3ccccc3)cc2)c1
InChIKey: DXFSQBCLQPILQM-HYARGMPZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by fluorescence-based Amplex Red MAO assay
Measurement: IC50 = 10710 nM (pChEMBL 4.96999979019165)
Descriptors: MW 333.39, ALogP 4.73, HBA 4, HBD 1, PSA 51.05, QED 0.66
Compound (SMILES): O=C([C@@H]1C[C@@H](O)CN1Cc1cc(Cl)ccc1Cl)N1CCN(C2CC2)c2ccccc21
InChIKey: YKOBCNCGERXVSC-GCJKJVERSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 446.38, ALogP 3.94, HBA 4, HBD 1, PSA 47.02, QED 0.77
Compound (SMILES): NC(=O)c1sc(-c2ccncc2)cc1N
InChIKey: ZVSCZFDPBANIAB-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human Cdc7 (1 to 574 residues)/human N-terminal GST-tagged DBF4 (1 to 674 residues) expressed in baculovirus expression system using His-tagged MCM2 as substrate preincubated for 10 mins followed by ATP addition by HTRF assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 219.27, ALogP 1.49, HBA 4, HBD 2, PSA 82, QED 0.8
Compound (SMILES): CC(C)c1cn2cccc(C(=O)NCC3CCN(CC4(O)CCOCC4)CC3)c2n1
InChIKey: FQXMKRKLRPHQMF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at recombinant human 5-HT4E receptor expressed in CHO cells assessed as induction of c-AMP accumulation after 4 hrs by luciferase reporter assay
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 414.55, ALogP 2.44, HBA 6, HBD 2, PSA 79.1, QED 0.76
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)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](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: KFTRADHAFRWNNK-SHJJBCCASA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of acetyl choline-induced membrane currents pre-incubated for 5 mins prior to acetyl choline pulse at -70 mV potential by two-electrode voltage clamp assay
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 1515.9
Compound (SMILES): CN1CC[C@@](O)(C#Cc2ccnc(-n3nc(C(N)=O)c4ccccc43)c2)C1=O
InChIKey: UCHCPLATALPXSM-FQEVSTJZSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) expressed in HEK293 cells harboring NFkB-Luc assessed as reduction in NFkB signal after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 375.39, ALogP 0.46, HBA 6, HBD 2, PSA 114.34, QED 0.63
Compound (SMILES): CCCCNC(=O)c1cccc(-c2cnc3ccc(-c4cccs4)nn23)c1
InChIKey: DPQBGROUKJGECZ-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of recombinant human full length His-tagged CaMK2delta expressed in baculovirus using Biotin labelled STK1 as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 4436 nM (pChEMBL 5.349999904632568)
Descriptors: MW 376.49, ALogP 4.65, HBA 5, HBD 1, PSA 59.29, QED 0.5
Compound (SMILES): Cl.O=C(Nc1ccc(Cl)cc1C(=O)O)c1ccc(-n2cccc2)cc1
InChIKey: XLNQDAXPMHGEOZ-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human PAI-1 assessed as remaining enzyme activity by measuring p-nitroaniline release pre-incubated for 15 mins before 2 nM Spectrozyme tPA substrate addition for 15 mins using 5 nM enzyme and chromogenic substrate S-2288 by spectrophotometry
Measurement: IC50 = 6410 nM (pChEMBL 5.190000057220459)
Descriptors: MW 340.77, ALogP 4.08, HBA 3, HBD 2, PSA 71.33, QED 0.75
Compound (SMILES): CC(C)(O)CNC(=O)CC1Cc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2N(S(=O)(=O)c2ccc(F)cc2)C1
InChIKey: YACNBOWUNVKVEQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-tagged human RORgammat ligand binding domain expressed in human Jurkat cells by native IL17 promoter driven luciferase reporter gene assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 586.53, ALogP 3.78, HBA 5, HBD 3, PSA 106.94, QED 0.43
Compound (SMILES): Br.Br.O=C1c2cccc3cccc(c23)C(=O)N1CCNCCCCNCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: FIRALJMBWSKLCE-UHFFFAOYSA-N
Target: Putative silent information regulator 2 (SINGLE PROTEIN), Leishmania infantum
UniProt: A0A6L0XH39
Assay: Inhibition of N-terminal His6-tagged recombinant Leishmania infantum SIR2RP1 expressed in Escherichia coli in presence of NAD+ by fluorimetric method
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 534.62, ALogP 3.84, HBA 6, HBD 2, PSA 98.82, QED 0.22
Compound (SMILES): CC(C)=CCC/C(C)=C\Cn1cc(CC(C)(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1.[Na+].[Na+].[Na+].[Na+]
InChIKey: ZOMIAAFUFNLRMF-DNFNZZLOSA-J
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of recombinant GGDPS (unknown origin) using FPP as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins in presence of [14C]-IPP by liquid scintillation counting method
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 407.34, ALogP 2.58, HBA 5, HBD 4, PSA 145.77, QED 0.36
Compound (SMILES): CN(C(=O)CCC(=O)O)[C@H]1c2ccccc2N(C(=O)c2ccc(OC(F)(F)F)cc2)[C@H]2CCC[C@H]12
InChIKey: JKPCHHDKBOUMPX-LEDOBFOHSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 expressed in HEK cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 490.48, ALogP 4.78, HBA 4, HBD 1, PSA 87.15, QED 0.63
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C)Oc3cc(O)cc(C)c3C[C@H]12
InChIKey: BOWOHQXNBVRMES-LXZKKBNFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B catalytic domain (91 to 1053 residues) expressed in Escherichia coli BL21-codon plus (DE3) using pNPP as substrate measured continuously for 3 mins by colorimetric method
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 258.36, ALogP 4, HBA 2, HBD 1, PSA 29.46, QED 0.77
Compound (SMILES): CC(C)(O)COc1ccc(C#N)cc1Nc1nccc(-c2cc(C#N)c3c(c2)[C@@](C)(CO)CN3)n1
InChIKey: JMYGNLMTXZTKNC-AREMUKBSSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of MAP3K14 in human L363 assessed as decrease in IKKalpha phosphorylation level after 2 hrs by sandwich immuno assay
Measurement: IC50 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 470.53, ALogP 3.46, HBA 9, HBD 4, PSA 147.11, QED 0.41
Compound (SMILES): N[C@@H](Cc1cc(Cl)cc(-c2cccc(O)c2)c1)C(=O)O
InChIKey: BVVVTCHBCLYRTJ-AWEZNQCLSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19491
Assay: Displacement of [3H]AMPA from rat GluA2(R) receptor flip isoform expressed in sf9 insect cell membranes by TopCount method
Measurement: Ki = 40800 nM (pChEMBL 4.389999866485596)
Descriptors: MW 291.73, ALogP 2.67, HBA 3, HBD 3, PSA 83.55, QED 0.81
Compound (SMILES): O=C(O)c1noc(-c2ccccc2)c1-c1cccc(-c2ccc(O)c(Cl)c2)c1
InChIKey: BYSLNSJAOMQGCJ-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis H37Rv His-tagged ptpB expressed in Escherichia coli BL21(DE3) using pNPP as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 391.81, ALogP 5.73, HBA 4, HBD 2, PSA 83.56, QED 0.46
Compound (SMILES): Cc1c[nH]c2ncnc(O[C@H]3CC[C@H](N4CCOCC4)CC3)c12
InChIKey: WCPNSOGKCFFXJQ-HDJSIYSDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 316.41, ALogP 2.29, HBA 5, HBD 1, PSA 63.27, QED 0.94
Compound (SMILES): N#Cc1ccccc1-c1cccc(COc2ccc(S(=O)(=O)CC(=O)O)cc2)c1
InChIKey: WZWKWQRBYYPSRW-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells assessed as increase in intracellular calcium flux by Fluo 4AM dye-based FLIPR assay
Measurement: EC50 = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 407.45, ALogP 3.66, HBA 5, HBD 1, PSA 104.46, QED 0.64
Compound (SMILES): N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cccc(F)c2)[C@@]2(C(=O)NC3CC(F)(F)C3)CCc3c(F)cccc32)c1
InChIKey: KQGLUQOMBHMVFG-FKAPRUDGSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as substrate after 60 mins by resazurin dye based fluorescence assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 591.57, ALogP 4.52, HBA 5, HBD 1, PSA 106.4, QED 0.42
Compound (SMILES): Cn1cncc1C(O)(c1ccc2nc(Cl)c(-c3ccccc3)c(Cl)c2c1)c1ccccn1
InChIKey: BLPAXKYFMHCBBQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of 1,8-ANS from human N-terminal His-tagged RORgammat LBD (850 to 1635 residues) expressed in Escherichia coli by thermofluor assay
Measurement: Kd = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 461.35, ALogP 5.62, HBA 5, HBD 1, PSA 63.83, QED 0.35
Compound (SMILES): CCN(CC)CC.NC(=O)c1ccc(-c2cc(C(=O)O)cc(-n3cc(-c4ccc(C(F)(F)F)cc4)nn3)c2)cc1
InChIKey: JKXKFAHARWNNMS-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of MRS4174 from human P2Y14R expressed in CHO cells preincubated for 30 mins followed by MRS4174 addition measured after 30 mins by flow cytometric method
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 452.39, ALogP 4.42, HBA 5, HBD 2, PSA 111.1, QED 0.47
Compound (SMILES): CCCC1c2c(nc3c(c2N)CCCC3)-n2c(=O)c3ccccc3c(=O)n21
InChIKey: BSRJYCLMXUYJMR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 6 mins by Ellman's method
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 362.43, ALogP 2.71, HBA 6, HBD 1, PSA 82.91, QED 0.76
Compound (SMILES): Cc1nnc2sc(C(=O)N3CC(c4ccccc4)C3)c(N)c2c1C
InChIKey: QOAFWVIRCVXMMQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 338.44, ALogP 3.13, HBA 5, HBD 1, PSA 72.11, QED 0.78
Compound (SMILES): Cc1cccc(Cl)c1-c1ccc2[nH]c(=O)[nH]c2c1
InChIKey: HXOISDVBEMOPLN-UHFFFAOYSA-N
Target: GRIA1/CACNG8 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXS5
Assay: Modulation of recombinant human GluA1 flop isoform/TARPgamma8 expressed in HEK293F cells assessed as blockade of glutamate-induced calcium flux by calcium 5/6 dye based FLIPR assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 258.71, ALogP 3.49, HBA 1, HBD 2, PSA 48.65, QED 0.69
Compound (SMILES): O=C1OCCCN1CC(O)Cn1c2ccc(F)cc2c2cc(F)ccc21
InChIKey: KCCFIQQBKNDLNR-UHFFFAOYSA-N
Target: CRY2/PER2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15055
Assay: Modulation activity at CRY2/PER2 in human U2OS cells harboring per2-dLuc assessed as activation of per2 activity measured every 100 mins for 5 days by luciferase reporter gene assay
Measurement: EC50 = 4981 nM (pChEMBL 5.300000190734863)
Descriptors: MW 360.36, ALogP 3.28, HBA 4, HBD 1, PSA 54.7, QED 0.78
Compound (SMILES): COC(=O)c1ccc(NC(=O)CSc2nc3ccccc3n2S(=O)(=O)c2cc(C)cc(C)c2)cc1
InChIKey: MYUFPZANAUANOU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type HIV-1 3B reverse transcriptase p66/p51 RNA-dependent DNA polymerase activity expressed in Escherichia coli JM109 assessed as reduction in dTTP incorporation using poly(rA)/oligo(dT)16 as template/primer after 40 mins by PicoGreen dye based spectrofluorometric analysis
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 509.61, ALogP 4.41, HBA 8, HBD 1, PSA 107.36, QED 0.29
Compound (SMILES): Cc1cn(C2CC(O)C(C#N)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C2)c(=O)[nH]c1=O
InChIKey: VABDXWMBTZTCCU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of full-length wild-type HIV1 reverse transcriptase expressed in Escherichia coli BL21(DE3) pre-incubated for 30 mins before addition of template/primer substrate and measured after 90 mins
Measurement: IC50 = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 505.21, ALogP -0.61, HBA 11, HBD 6, PSA 258.7, QED 0.24
Compound (SMILES): CC(C)c1ccccc1OCC(C)N1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: LSRQLXUSZBYLMO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells after 1 hr by microbeta counting analysis
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 434.58, ALogP 4.16, HBA 4, HBD 1, PSA 58.64, QED 0.68
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2ccccc2)CC1)c1ccc(Br)cc1
InChIKey: TYQVJJWPPCMICV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human serotonin 5-HT7B receptor expressed in HEK293 cells incubated for 1 hr by radioligand binding assay
Measurement: Ki = 902 nM (pChEMBL 6.039999961853027)
Descriptors: MW 439.38, ALogP 3.27, HBA 4, HBD 1, PSA 58.64, QED 0.72
Compound (SMILES): CCCC(C)(C)C(=O)NC[C@@H](Cc1ccccc1)N1CCC(O)(C(F)(F)F)CC1
InChIKey: DEGUDXJXTJSIFF-GOSISDBHSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at full length human TRPA1 oS5 chimera containing (870 to 896 residues) expressed in 293-T-REx cells by FLIPR assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 414.51, ALogP 3.93, HBA 3, HBD 2, PSA 52.57, QED 0.68
Compound (SMILES): COc1cccc(NC(=S)NNC(=O)c2ccc3[nH]cc(C(c4ccc(C)cc4)c4c[nH]c5ccc(C(=O)NNC(=S)Nc6cccc(OC)c6)cc45)c3c2)c1
InChIKey: MQBGVUOPVFLHJA-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as reduction in ammonia production using urea as substrate after 15 mins by indophenol method
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 782.95, ALogP 7.42, HBA 6, HBD 8, PSA 156.36, QED 0.05
Compound (SMILES): O=C(Cc1ccc(OC2CC(F)(F)C2)cc1)Nc1ccn(Cc2ccc(F)c(F)c2)n1
InChIKey: MPAMSENUCHVPRE-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant Cav3.2 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 433.41, ALogP 4.57, HBA 4, HBD 1, PSA 56.15, QED 0.56
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\[C@@H](C)/C=C\CCCC(=O)N[C@H](C)CO
InChIKey: SKCZBQSPGJHKOX-IYXKCDGNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from CB1 receptor in rat brain membranes in absence of FAAH inhibitor PMSF by radioligand binding assay
Measurement: Ki = 29.3 nM (pChEMBL 7.53000020980835)
Descriptors: MW 375.6, ALogP 5.88, HBA 2, HBD 2, PSA 49.33, QED 0.26
Compound (SMILES): O=C(NCCO)c1cccc(-c2cnc3ccc(-c4cccs4)nn23)c1
InChIKey: JWBPROUPZLNYFD-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of recombinant human full length His-tagged CaMK2delta expressed in baculovirus using Biotin labelled STK1 as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 364.43, ALogP 2.85, HBA 6, HBD 2, PSA 79.52, QED 0.57
Compound (SMILES): C[C@H]1[C@H]2Cc3cc4sc(N)nc4cc3[C@@]1(C)CCN2CC1CCC1
InChIKey: DARNEFFTPDYZKR-TUIFFPIZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from MOR (unknown origin) expressed in CHO cell membranes
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 341.52, ALogP 4.2, HBA 4, HBD 1, PSA 42.15, QED 0.89
Compound (SMILES): CNC(=O)[C@]1(C)CCC[C@]2(C)c3cc4occc4cc3C[C@@H](OC(C)=O)[C@@H]12
InChIKey: KRSCRCVZINDNJM-UGESXGAOSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08151
Assay: Inhibition of 100 nM SAG-stimulated Gli1 (unknown origin)-mediated transcriptional activity expressed in mouse Shh Light2 cells after 48 hrs by luciferase reporter gene assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 369.46, ALogP 3.73, HBA 4, HBD 1, PSA 68.54, QED 0.82
Compound (SMILES): O=C(NO)c1cccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc2ccccc2)c1
InChIKey: JQBAGBONUVALTO-QHCPKHFHSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 492.56, ALogP 2.49, HBA 5, HBD 5, PSA 140.39, QED 0.18
Compound (SMILES): O=C(NCc1nnc(-c2cccc3c(=O)c4ccccc4c(=O)[nH]c23)o1)c1ccccc1Cl
InChIKey: XIDHEUAVKBYSNW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human GST-tagged PARP1 expressed in Escherichia coli using damaged DNA as substrate after 30 mins in presence of NAD+ by resazurin dye based fluorescence assay
Measurement: IC50 = 745 nM (pChEMBL 6.130000114440918)
Descriptors: MW 458.86, ALogP 3.67, HBA 6, HBD 2, PSA 117.95, QED 0.42
Compound (SMILES): CC(C)(C)CC[C@](C)(O)C/C=C/[C@H]1CCC(=O)[C@@H]1CCSc1nc(C(=O)O)cs1
InChIKey: XTOIBOMJPCHMGX-LMYACCORSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity at recombinant human EP4 receptor expressed in CHO cells assessed as increase in intracellular cAMP level by EIA
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.64, ALogP 5.44, HBA 6, HBD 2, PSA 87.49, QED 0.37
Compound (SMILES): O=C(O)CC[C@H](NC(=O)CCCCc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl)C(=O)O
InChIKey: WWGDXFXXSXDORV-LSYYVWMOSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 677.65, ALogP 5.03, HBA 7, HBD 3, PSA 130.49, QED 0.24
Compound (SMILES): CC1(C)CC(=O)c2c(noc2Cc2ccc(S(C)(=O)=O)cc2)C1
InChIKey: ZVUQZGVPALTIDP-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of CYP17A1 (unknown origin)
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 333.41, ALogP 2.82, HBA 5, HBD 0, PSA 77.24, QED 0.86
Compound (SMILES): Cn1ncc2c(=O)n(-c3ccccn3)c(SCc3cccc(F)c3)nc21
InChIKey: MGXCNIYSNDJLAZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human recombinant ALDH1A1 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 367.41, ALogP 2.95, HBA 7, HBD 0, PSA 65.6, QED 0.41
Compound (SMILES): Cc1cc(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCN(C)CC4)nc32)ccn1
InChIKey: IGGFKUYFXBGUKC-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1delta expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 490.52, ALogP 3.04, HBA 9, HBD 2, PSA 103.68, QED 0.39
Compound (SMILES): COC(=O)N1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3n[nH]c(N)n3)CC2)C[C@@H]1C
InChIKey: NZJYXHAPDQHINW-KSSFIOAISA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Mus musculus
UniProt: Q91XA9
Assay: Inhibition of mouse AMCase using 4-methylumbelliferyl beta-D-N,N' diacetylchitobioside hydrate as substrate measured after 60 mins by fluorometric method
Measurement: IC50 = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 447.97, ALogP 2.39, HBA 7, HBD 2, PSA 103.61, QED 0.74
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C\c2ccc(-c3cccc(O)c3)o2)SC1=S
InChIKey: BIENUAAQBYGCLF-NTEUORMPSA-N
Target: Heme oxygenase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: O69002
Assay: Binding affinity to Pseudomonas aeruginosa HemO by intrinsic fluorescence quenching assay
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 375.43, ALogP 3.33, HBA 6, HBD 2, PSA 90.98, QED 0.61
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)NC3(C(=O)NO)CCCC3)cc2)c2ccccc2n1
InChIKey: XWYJMPICVMATPJ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human PBMC assessed as reduction in LPS-induced TNFalpha production incubated overnight by HTRF assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 455.54, ALogP 3.22, HBA 6, HBD 3, PSA 117.62, QED 0.37
Compound (SMILES): Cc1cc(Nc2ccc3ccccc3c2)ccc1C(=O)Nc1cn(C(C)C)c(=O)n(CC(=O)N[C@H]2CC(=O)OC2O)c1=O
InChIKey: PFAHWTBDHYAREP-YJJLJQPASA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase-1 in human THP1 cells assessed as decrease in LPS-induced IL-1beta secretion after overnight incubation by sandwich immunoassay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 585.62, ALogP 2.8, HBA 10, HBD 4, PSA 160.76, QED 0.23
Compound (SMILES): Cc1ccc(-n2ccc(C(F)(F)F)c2COc2c(F)cc(CCC(=O)O)cc2F)cn1
InChIKey: UZVATQQJWNYEIA-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at recombinant human GPR120 short isoform expressed in HEK293 cells assessed as intracellular calcium flux measured for 300 secs at 1 sec time interval by Fluo-4 NW based FLIPR assay
Measurement: EC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 440.37, ALogP 5.07, HBA 4, HBD 1, PSA 64.35, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\NC(=O)/C(=C3/C(=O)N(Cc4ccccc4)c4ccc(Cl)cc43)S2)cc1
InChIKey: WOXTYVCOVIDPDA-MRCUWXFGSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki = 881.1 nM (pChEMBL 6.050000190734863)
Descriptors: MW 525.01, ALogP 3.8, HBA 6, HBD 2, PSA 121.93, QED 0.5
Compound (SMILES): O=C(NCCCNc1c2c(nc3ccccc13)CCCC2)c1ccc2[nH]c(-c3ccccc3O)nc2c1
InChIKey: YCSROLAJZAPGNK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by addition of substrate measured after 5 mins
Measurement: IC50 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 491.6, ALogP 5.59, HBA 5, HBD 4, PSA 102.93, QED 0.22
Compound (SMILES): Cn1c(C(=O)NCc2cccnc2OCC(F)(F)F)c2c(c1C(F)(F)F)CC(C)(C)CC2
InChIKey: PDUDKACBOWTICF-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant human Cav3.1 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 20 mins measured at 10 secs interval for 2 to 6 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 463.42, ALogP 4.82, HBA 4, HBD 1, PSA 56.15, QED 0.65
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(Cc2cccc(OC(F)(F)F)c2)CC1
InChIKey: OZJYXLGSSHFMNP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 1 hr by scintillation counting method
Measurement: EC50 = 1621 nM (pChEMBL 5.789999961853027)
Descriptors: MW 391.39, ALogP 4.07, HBA 4, HBD 1, PSA 50.26, QED 0.73
Compound (SMILES): Nc1nc(/C=C/CNC(=O)c2cccnc2)c[nH]1
InChIKey: WWPFVCYALHBPCA-DUXPYHPUSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human Kv1.3 expressed in CHO cells at -80 mV holding potential by whole cell automated patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 243.27, ALogP 0.83, HBA 4, HBD 3, PSA 96.69, QED 0.74
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3cc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)c(F)cn3)nn2)CC1
InChIKey: KRQUXKAEWMBCJV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin) using U-light as substrate preincubated for 1 hr followed by EDTA addition measured after 1 hr by LANCE Ultra kinase assay
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 506.61, ALogP 4.94, HBA 8, HBD 1, PSA 75, QED 0.38
Compound (SMILES): O=S(=O)(Oc1ccccc1)C1CC2OC1C(c1ccc(/C=C/c3ccccc3)cc1)=C2c1ccc(O)cc1
InChIKey: VAXQVIZAUTUSJT-VAWYXSNFSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha LBD after 2 hrs in absence of light by competitive fluorometric binding assay
Measurement: Ki = 129.74 nM (pChEMBL 6.889999866485596)
Descriptors: MW 522.62, ALogP 6.42, HBA 5, HBD 1, PSA 72.83, QED 0.22
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)Cc1c(C)[nH]c2ncccc12
InChIKey: DERQSLKOSNFTHX-UHFFFAOYSA-N
Target: Kallikrein-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92876
Assay: Inhibition of His-6-tagged human KLK6 R74G/R76Q/N132Q mutant expressed in Escherichia coli DH10 pre-incubated for 30 mins before N-Boc-FSR-AMC substrate addition and measured after 30 mins
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 417.47, ALogP 3.4, HBA 6, HBD 2, PSA 101.9, QED 0.47
Compound (SMILES): C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(c5ccc(Cl)cc5)C[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIKey: DBVFSHBFXJDAAN-QFZGVMIISA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant glucocorticoid receptor expressed in insect cells after 24 hrs by scintillation proximity assay
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 532.03, ALogP 4.25, HBA 5, HBD 2, PSA 77.84, QED 0.61
Compound (SMILES): CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCC(=O)O)ccc1N1CCCC1
InChIKey: RGGNOUISHNFNHZ-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Agonist activity at GAL4 DNA-binding domain-tagged RARgamma (unknown origin) ligand-binding domain expressed in human HG5LN cells incubated for 18 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.57, ALogP 6.08, HBA 4, HBD 2, PSA 87.07, QED 0.43
Compound (SMILES): NC(=O)c1ccc(-c2cc(C(=O)[O-])cc(-n3cc(-c4ccc(C(F)(F)F)cc4)nn3)c2)nc1.[Na+]
InChIKey: HFAFJMOOQZQUEC-UHFFFAOYSA-M
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of MRS4174 from human P2Y14R expressed in CHO cells preincubated for 30 mins followed by MRS4174 addition measured after 30 mins by flow cytometric method
Measurement: IC50 = 516 nM (pChEMBL 6.289999961853027)
Descriptors: MW 453.38, ALogP 3.81, HBA 6, HBD 2, PSA 123.99, QED 0.47
Compound (SMILES): CN(C)CCN1C(=O)/C(=C\c2ccc(-c3ccccc3)cc2)SC1=S
InChIKey: BKXJJBFRQWADNO-NBVRZTHBSA-N
Target: Heme oxygenase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: O69002
Assay: Binding affinity to Pseudomonas aeruginosa HemO by intrinsic fluorescence quenching assay
Measurement: Kd = 18000 nM (pChEMBL 4.75)
Descriptors: MW 368.53, ALogP 4.12, HBA 4, HBD 0, PSA 23.55, QED 0.59
Compound (SMILES): C#CCN(CCOc1ccc2ccc(=O)oc2c1)Cc1ccc(C(C)C)cc1
InChIKey: ZZRSMBNBPDQDKI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based fluorescence assay
Measurement: IC50 = 70020 nM (pChEMBL 4.159999847412109)
Descriptors: MW 375.47, ALogP 4.43, HBA 4, HBD 0, PSA 42.68, QED 0.43
Compound (SMILES): Cc1c(C)c2c(c(C)c1OP(=O)(O)O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
InChIKey: JUIUXBHZFNHITF-IEOSBIPESA-N
Target: Glutathione S-transferase omega-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78417
Assay: Inhibition of human GSTO1-1 by MMA (V) reductase assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 510.7, ALogP 8.61, HBA 3, HBD 2, PSA 75.99, QED 0.25
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3nc(N)nc4c3cnn4C)[C@@H](C)C2)c(C)c1
InChIKey: WRONAJQPZWDYAR-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4K3beta in human PBMC assessed as reduction in mitomycin-C treated human RPMI1788 cells-stimulated lymphocyte proliferation by measuring reduction in [3H]thymidine incorporation preincubated for 5 days followed by [3H]thymidine addition measured after 18 hrs by liquid scintillation counting method
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 410.48, ALogP 2.01, HBA 8, HBD 2, PSA 114.43, QED 0.68
Compound (SMILES): O=C(CN[C@@H]1C[C@H]1c1ccc(F)c(F)c1)N/N=C/c1cc(Br)ccc1O
InChIKey: VMGJKAQAXURICA-WQEKWUENSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 388.08 nM (pChEMBL 6.409999847412109)
Descriptors: MW 424.25, ALogP 3.03, HBA 4, HBD 3, PSA 73.72, QED 0.49
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Br)c(O)c1)nn2C1CCc2ccccc21
InChIKey: ARUHNGYBTHMQAU-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)
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 422.29, ALogP 4.08, HBA 6, HBD 2, PSA 89.85, QED 0.51
Compound (SMILES): CC(C)c1cc2c(cc1S(=O)(=O)O)[C@@]1(C)CCC[C@@](C)(C(=O)N[C@@H](Cc3ccccc3)C(=O)Nc3cccc(F)c3)[C@@H]1CC2
InChIKey: ZZNMULOFGCUNEW-VFJHMURJSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant human MMP3 (Tyr18 to Cys477 residues) expressed in mouse myeloma cells using Mca-Pro-LeuGly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 47200 nM (pChEMBL 4.329999923706055)
Descriptors: MW 620.79, ALogP 6.57, HBA 4, HBD 3, PSA 112.57, QED 0.25
Compound (SMILES): CC1(C)CC(=O)c2c(noc2Cc2ccc(C(N)=O)cc2)C1
InChIKey: JENZTMFFLGCIMQ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19A1 (unknown origin)
Measurement: IC50 > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 298.34, ALogP 2.52, HBA 4, HBD 1, PSA 86.19, QED 0.94
Compound (SMILES): Cc1ncc(-c2ccc3c(c2)N(c2cncc(N4CCOCC4)c2)C(=O)C3(C)C)cn1
InChIKey: UNVGTXOAVBOYGO-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JIM1
Assay: Inhibition of mouse ENT1 expressed in mammalian cells assessed as reduction in [2,8-H]adenosine uptake by liquid scintillation counting method
Measurement: IC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 415.5, ALogP 3.64, HBA 6, HBD 0, PSA 71.45, QED 0.65
Compound (SMILES): COCCOCOc1ccc(-c2ccc(C(=O)O)c(OC)c2)cc1-c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: ZPBSAZORQULIPL-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Agonist activity at GAL4 DNA-binding domain-tagged RARgamma (unknown origin) ligand-binding domain expressed in human HG5LN cells incubated for 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 518.65, ALogP 7.08, HBA 5, HBD 1, PSA 74.22, QED 0.23
Compound (SMILES): CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5(CN6CC(F)(F)C6)COC5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1
InChIKey: MXADERYFGPHZFP-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Bax-derived peptide from Bcl-2 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 900.43, ALogP 6.92, HBA 10, HBD 2, PSA 128.36, QED 0.17
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: NQWWXDNNFGCNQQ-PUBCBCPYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of KDM4A (unknown origin) expressed in Escherichia coli using biotinylated peptide as substrate pretreated for 15 mins followed by substrate addition by Alphascreen assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 1534.81
Compound (SMILES): C=C1CCCN(S(C)(=O)=O)c2cc3oc(-c4ccc(F)cc4)c(C(=O)NC)c3cc21
InChIKey: QXWHEAJZJNMBAH-UHFFFAOYSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A polymerase L31V/Y93H double mutant infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 428.49, ALogP 4.17, HBA 4, HBD 1, PSA 79.62, QED 0.68
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CN)C(=O)N[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1c1nc(-c2ccccc2)cn1CC1CCCCC1)C(C)C
InChIKey: FNDMXKNPADTRQS-ABMZEFHLSA-N
Target: Protein AF-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P42568
Assay: Displacement of N-Flu-DOT1L from MBP-tagged AF9 (unknown origin) (487 to 568 residues) expressed in Escherichia coli BL21(DE3) measured after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 886.2, ALogP 4.99, HBA 9, HBD 5, PSA 200.86, QED 0.13
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccc(F)cc2Cl)N=C(c2nccs2)N1
InChIKey: GBMCFZZERJYKIV-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of hepatitis B virus capsid assembly infected in human HepG2.215 cells assessed as reduction in viral DNA replication measured on day 7 by real time PCR analysis
Measurement: EC50 > 16400 nM (pChEMBL 4.784999847412109)
Descriptors: MW 393.87, ALogP 4.25, HBA 6, HBD 1, PSA 63.58, QED 0.79
Compound (SMILES): O=C([C@@H]1CSCN1Cc1cc(C2CC2)ccc1Cl)N1CCN(C2CC2)c2ccccc21
InChIKey: CGWKETQXTZJHHX-DEOSSOPVSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 454.04, ALogP 5.11, HBA 4, HBD 0, PSA 26.79, QED 0.63
Compound (SMILES): COC(=O)c1ccccc1OCc1oc(-c2cccc(OC)c2)nc1C
InChIKey: WCDXOQLDSYHFNS-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity at VP16-fused VDR-LBD (unknown origin) expressed in HEK293T cells assessed as inhibition of ligand-induced GAL4-fused SRC1 coactivator recruitment by two-hybrid luciferase reporter gene assay
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 353.37, ALogP 4.02, HBA 6, HBD 0, PSA 70.79, QED 0.62
Compound (SMILES): Cc1n[nH]c2nc(C(=O)NC(=O)Nc3cc(Cl)nc(Cl)c3)cc(C(F)(F)F)c12
InChIKey: CEXGFFHHAKILTD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [32P]S1P from recombinant human S1PR2 expressed in Chem1 cell membranes co-expressing Galpha15 pretreated for 30 mins followed by [32P]S1P addition measured after 60 mins by scintillation counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 433.18, ALogP 3.95, HBA 5, HBD 3, PSA 112.66, QED 0.53
Compound (SMILES): COc1ccc(-c2ccc3ncc(S(=O)(=O)NCC4CCCO4)n3n2)cn1
InChIKey: UIQZBEJYTZOILQ-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of LPS-induced TNF-alpha production in human PBMC preincubated for 30 mins followed by LPS addition measured after 5 hrs by ELISA
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 389.44, ALogP 1.26, HBA 8, HBD 1, PSA 107.71, QED 0.68
Compound (SMILES): C=C1C[C@H]2[C@]3(C)CCC(=O)C(C)(C)[C@@H]3C(=O)[C@@H](O)[C@]2(C)[C@H]2C(=O)O[C@](C)(C(=O)OC)C(=O)[C@]12C
InChIKey: VOCWMGRIYMFSCC-FQDVDLAHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using MOCA-SEV-NL-DAEFR-DNP-RR as substrate measured after 2 hrs by FRET assay
Measurement: IC50 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 474.55, ALogP 2.2, HBA 8, HBD 1, PSA 124.04, QED 0.35
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(O)Cn2c3ccccc3c3ccccc32)cc1
InChIKey: RBGIJMNPNUWEEN-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 using acetyl-C(W8044-Eu)-EVNLDAEFK-QSY7 as substrate measured after 60 mins by time-resolved fluorescence quenching assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 498.65, ALogP 5.4, HBA 4, HBD 1, PSA 62.54, QED 0.3
Compound (SMILES): CN1CCN(c2ccc(CNc3nc(N4CCOCC4)nc4c3ncn4-c3cccc(F)c3)nc2)CC1
InChIKey: DUDGJCLIJOMHFB-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1delta expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 503.59, ALogP 2.55, HBA 10, HBD 1, PSA 87.47, QED 0.43
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2N(C(=O)OC(C)C)C[C@@H]1C
InChIKey: LLPZDFFDKXBSEA-HNNXBMFYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-epitope tagged BRD4 bromodomain 1 (44 to 168 residues) (unknown origin) using biotinylated K5,8,12,16 tetra-acetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by Alphascreen assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 430.53, ALogP 3.86, HBA 5, HBD 0, PSA 83.99, QED 0.74