lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(-c3ccc(C(F)(F)F)nc3)ncn2)N1S(=O)(=O)c1ccc(F)cc1
InChIKey: BTGRJSKXOVCJGC-VIZZQPHQSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of human TRPA1 expressed in HEK293 cells assessed as inhibition of cinnamaldehyde-induced Ca2+ influx preincubated for 20 mins followed by cinnamaldehyde induction by FLIPR assay
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 541.5, ALogP 3.5, HBA 6, HBD 1, PSA 105.15, QED 0.48
Compound (SMILES): CO[C@@H]1CC[C@]2(C)[C@H](CC[C@@]3(CO3)[C@H]2/C=C/c2ccc(-c3cccc(F)c3)cn2)[C@]1(C)CO
InChIKey: RJXBQFCHVLEXPM-LEIGURAJSA-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 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 451.58, ALogP 5.51, HBA 4, HBD 1, PSA 54.88, QED 0.61
Compound (SMILES): COc1ccccc1-c1cccc2ncnn12
InChIKey: PYNCCXPWLGTLKA-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of full length HIF-PHD1 (unknown origin) expressed in baculovirus infected sf9 cells using DLDLEMLAPYIPMDDDFQL/2-Oxoglutarate as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 225.25, ALogP 2.4, HBA 4, HBD 0, PSA 39.42, QED 0.67
Compound (SMILES): O=C(O)CCC(=O)N1CCC(N(Cc2ccccc2)C(=O)c2cc(Br)c(Br)[nH]2)CC1
InChIKey: RQQXTCCQVVEUMT-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Binding affinity to Escherichia coli ATCC 25922 DNA gyrase B by surface plasmon resonance assay
Measurement: Kd = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 541.24, ALogP 4.04, HBA 3, HBD 2, PSA 93.71, QED 0.55
Compound (SMILES): Cc1cc(O)c2c(c1)C(=O)c1cc(O)c(-c3cnn(C)c3)c(O)c1C2=O
InChIKey: GIKIKYLOZYUDIB-UHFFFAOYSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibition of ATP citrate lyase (unknown origin) using sodium citrate as substrate after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 350.33, ALogP 2.29, HBA 7, HBD 3, PSA 112.65, QED 0.49
Compound (SMILES): CC(=O)c1ccc(OCc2ccc(CN3CCCC(C)C3)cc2)cc1
InChIKey: VIJXBNYOIBJHGJ-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 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 337.46, ALogP 4.7, HBA 3, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)C[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]2C1
InChIKey: YRYDGRXPKGZLPI-JKIRXONSSA-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 = 0.801 nM (pChEMBL 9.100000381469727)
Descriptors: MW 650.85, ALogP 2.44, HBA 10, HBD 7, PSA 177.14, QED 0.18
Compound (SMILES): O=C(NCC1NCCc2ccccc21)c1ccc(F)cc1
InChIKey: UQVAOHINBTXNOE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells co-expressing Galpha 15 assessed as increase in intracellular calcium release incubated for 1 measured every 1.52 secs for 90 secs by FLIPR assay
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 284.33, ALogP 2.44, HBA 2, HBD 2, PSA 41.13, QED 0.91
Compound (SMILES): CC(C)c1cc(NC(=O)c2ccc(F)c(Cl)c2)on1
InChIKey: RRQWSBIRZXFIGK-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 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 282.7, ALogP 3.84, HBA 3, HBD 1, PSA 55.13, QED 0.93
Compound (SMILES): COc1ccc(Nc2cc(C)nc(-c3ccncc3)n2)cc1
InChIKey: KMNYPKFATHHGKO-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured immediately at 60 sec time interval for 120 mins by fluorescence assay
Measurement: IC50 = 874 nM (pChEMBL 6.059999942779541)
Descriptors: MW 292.34, ALogP 3.6, HBA 5, HBD 1, PSA 59.93, QED 0.8
Compound (SMILES): Cc1cc(OCCCn2ccc3c(OCc4ccccc4C(=O)O)cccc32)cc(C)c1Cl
InChIKey: VJKUDDOPPPACMV-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of 6-carboxyfluorescein succinimidyl ester fluorescence tagged-Bid BH3 peptide (79 to 99 residues) binding to Mcl-1 (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 463.96, ALogP 6.66, HBA 4, HBD 1, PSA 60.69, QED 0.28
Compound (SMILES): Cc1ccc(Cn2c(C)c(C)n3c4c(=O)[nH]c(=O)n(C)c4nc23)cc1
InChIKey: RORITJDLZKGJDC-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of full-length recombinant human dCTPase at by microtiter plate-adapted malachite green assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 337.38, ALogP 1.65, HBA 6, HBD 1, PSA 77.09, QED 0.6
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@H]1CCCCNC(=O)C[C@@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: GYVCTSITWIYTAL-OZIHTAMMSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]-GLP (7 to 36 residues) from human GLP1R expressed in CHO cell membranes incubated for 30 mins measured after 10 hrs by scintillation proximity assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 3393.68
Compound (SMILES): Cn1nc(-c2cnc(N)c(-c3cc[nH]n3)n2)nc1C1(c2ccccc2)CC1
InChIKey: HZUCSTVIHPFOIC-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 358.41, ALogP 2.32, HBA 7, HBD 2, PSA 111.19, QED 0.58
Compound (SMILES): CC(=O)O.CS(=O)(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: BHIWVHHQOJFKIU-YDALLXLXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) using CH3SO2-D-Cha-Gly-Arg-pNA.AcOH as substrate measured every 20 sec for 30 mins in presence of NaCl by UV-Visible spectrophotometric method
Measurement: Ki = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 324.41, ALogP 0.01, HBA 4, HBD 3, PSA 116.35, QED 0.52
Compound (SMILES): O=C(O)C1=Cc2cc(S(F)(F)(F)(F)F)ccc2O[C@H]1C(F)(F)F
InChIKey: QVPDRFYJQHCIEB-SECBINFHSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 preincubated for 15 mins followed by fluorometric substrate/heme addition for 15 mins subsequently incubated with arachidonic acid for 2 mins by fluorescence analysis
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 370.22, ALogP 5.14, HBA 2, HBD 1, PSA 46.53, QED 0.73
Compound (SMILES): Cc1[nH]nc2c1C(c1cc(CC(F)(F)F)cc(-c3ccc(Cl)s3)c1)(C(C)C)C(C#N)=C(N)O2
InChIKey: ZRVITFSKHPEOLV-UHFFFAOYSA-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 = 7106 nM (pChEMBL 5.150000095367432)
Descriptors: MW 492.95, ALogP 6.23, HBA 5, HBD 2, PSA 87.72, QED 0.45
Compound (SMILES): COc1ccc(Cn2cc(-c3ccc(O)c(O)c3)c(-c3ccc(O)c(O)c3)c2)cc1OC
InChIKey: WSRSVFLNSOBTOH-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC-GA binding to N-terminal domain of HSP90alpha (unknown origin) after 5 hrs by fluorescence polarization assay
Measurement: IC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 433.46, ALogP 4.71, HBA 7, HBD 4, PSA 104.31, QED 0.33
Compound (SMILES): Cc1ccc(-c2sc3ncnc4c3c2COP(=O)(O)CCC4)cc1
InChIKey: IVXGOPSEQQBAEV-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of N-terminal His-tagged human recombinant FPPS expressed in Escherichia coli BL21 (DE3) using GPP and [3H]-IPP as substrate preincubated for 10 mins before substrate addition measured after 8 mins by liquid scintillation counting
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 360.38, ALogP 4.31, HBA 5, HBD 1, PSA 72.31, QED 0.65
Compound (SMILES): Cc1cc2nc3c(nc2cc1C)C1(C(C#N)=C(N)N2CCNC2=C1[N+](=O)[O-])c1ccccc1-3
InChIKey: DWSSZRKFQKPFIB-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 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 437.46, ALogP 2.57, HBA 8, HBD 2, PSA 134, QED 0.44
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](SCc1ccc(C(F)(F)F)cc1)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: OBDDVTBBNBMTII-PKUKCYOKSA-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 = 2202.7 nM (pChEMBL 5.659999847412109)
Descriptors: MW 1257.4
Compound (SMILES): CCCc1ncc(-c2ccnc(Nc3ccc(S(=O)(=O)NCCOC)cc3)n2)n1C(C)C
InChIKey: DUFOKWCEEIPFDG-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 458.59, ALogP 3.54, HBA 8, HBD 2, PSA 111.03, QED 0.42
Compound (SMILES): CC(C)CCN1CCC(NC(=O)c2nc3c(C(N)=O)cccc3[nH]2)CC1
InChIKey: YBEILFFKFMVXAJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 expressed in Escherichia coli BL21(DE3) using histone as substrate measured after 1 hr in presence of biotinylated NAD+ by ELISA
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 357.46, ALogP 1.9, HBA 4, HBD 3, PSA 104.11, QED 0.73
Compound (SMILES): Cc1ccc(/N=C/c2coc3ccccc3c2=O)c(O)c1
InChIKey: GHXMBKCCIZHEPH-GIJQJNRQSA-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 p-tyramine as substrate pretreated for 15 mins followed by substrate addition after 20 mins by Amplex red reagent based fluorimetric method
Measurement: IC50 = 6260 nM (pChEMBL 5.199999809265137)
Descriptors: MW 279.3, ALogP 3.56, HBA 4, HBD 1, PSA 62.8, QED 0.73
Compound (SMILES): CCN1CCc2c(sc(NC(=O)Nc3ccc(Cl)cc3)c2C(N)=O)C1.Cl
InChIKey: JBFLYWJGBBWDIC-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 assessed as decrease in peak tail current amplitude by path clamp method
Measurement: IC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 378.89, ALogP 3.52, HBA 4, HBD 3, PSA 87.46, QED 0.76
Compound (SMILES): N#Cc1ccc(CCNCc2ccc3ccc(N)nc3c2)cc1
InChIKey: CDHZAJGZCBJOTB-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 = 581 nM (pChEMBL 6.239999771118164)
Descriptors: MW 302.38, ALogP 3.02, HBA 4, HBD 2, PSA 74.73, QED 0.71
Compound (SMILES): CCCCN1CCc2cc(C#N)ccc2C1
InChIKey: GRSMDZFQRIQAGW-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 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 214.31, ALogP 2.72, HBA 2, HBD 0, PSA 27.03, QED 0.77
Compound (SMILES): COC(=O)c1cccnc1N[C@@H]1CC[C@@H](C)N(C(=O)c2ccccc2-n2nccn2)C1
InChIKey: XJPXAOVFVWBQMW-HZPDHXFCSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHOK1 cell membranes
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 420.47, ALogP 2.55, HBA 8, HBD 1, PSA 102.24, QED 0.63
Compound (SMILES): COC(=O)c1ccc2c(c1)/C(=C(/Nc1ccc(N(C)C(=O)CN3CCN(C)CC3)cc1)c1ccccc1)C(=O)N2
InChIKey: WGWCRXQUBYJTRA-ZIADKAODSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using Ets-1 as substrate measured after 30 mins in presence of [gamma32P]ATP by liquid scintillation counting method
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 539.64, ALogP 3.62, HBA 7, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): CNc1cc(C(C)(C)C(=O)Nc2cc(C(=O)Nc3ccc(OCC4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)ncn1
InChIKey: YFJRUYOMKYNXLR-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 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 598.67, ALogP 5.73, HBA 7, HBD 3, PSA 108.48, QED 0.29
Compound (SMILES): COc1cc(C2CCCc3nc(SCc4cc(F)cc(Cl)c4)n(-c4ccc(F)cc4)c32)ccc1Cl
InChIKey: BAMNCNCQYWJWFU-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 531.46, ALogP 8.23, HBA 4, HBD 0, PSA 27.05, QED 0.23
Compound (SMILES): COC(=O)[C@H](CCC(=O)NO)NC(=O)CCCCC(=O)Nc1ccc(OC)cc1
InChIKey: ZHLAPIUYSSONKV-HNNXBMFYSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of mouse ATX-beta using LPC 16:0 as substrate by Amplex Red PLD assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 409.44, ALogP 1.14, HBA 7, HBD 4, PSA 143.06, QED 0.18
Compound (SMILES): Cc1cc(Nc2ncc3c(n2)N([C@H]2CCN(C(=O)CO)C2)C(=O)N(c2ccccc2Cl)C3)ccc1N1CCN(C)CC1
InChIKey: REHVINSVSMZXOT-QHCPKHFHSA-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 nM (pChEMBL 7.699999809265137)
Descriptors: MW 591.12, ALogP 3.47, HBA 8, HBD 2, PSA 108.38, QED 0.45
Compound (SMILES): CCCCCc1cc(=O)c2cc([N+](=O)[O-])ccc2n1Cc1ccc(OC)cc1
InChIKey: BLBDCKLPWFKOSV-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine TNAP using CDP-star as substrate preincubated for 5 to 7 mins followed by substrate addition measured after 15 mins by spectrophotometric method
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 380.44, ALogP 4.7, HBA 5, HBD 0, PSA 74.37, QED 0.32
Compound (SMILES): N/C(=N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)SCCc1ccccc1
InChIKey: LGDUUKCYIHDYQR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55940 from mouse brain CB1R expressed in CHOK1 cell membranes
Measurement: Ki = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 636.63, ALogP 6.83, HBA 4, HBD 1, PSA 100.48, QED 0.18
Compound (SMILES): COC(=O)c1scc(-c2ccc(NC(=O)c3ccc(C(F)(F)F)nc3)cc2)c1OC
InChIKey: OHCSPELZHQPFNP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B (unknown origin) using pNPP substrate
Measurement: IC50 = 7290 nM (pChEMBL 5.139999866485596)
Descriptors: MW 436.41, ALogP 4.88, HBA 6, HBD 1, PSA 77.52, QED 0.58
Compound (SMILES): Cc1n[nH]c2nccc(-c3ccc(NC(=O)Nc4ccccc4N4CCN(C)CC4)cc3)c12
InChIKey: YXTRBKGEWJUVNV-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKIT (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 = 4581 nM (pChEMBL 5.340000152587891)
Descriptors: MW 441.54, ALogP 4.33, HBA 5, HBD 3, PSA 89.18, QED 0.44
Compound (SMILES): COC(=O)CCCCN1C(=O)[C@H](CC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)N=C(c2ccccc2)c2ccccc21
InChIKey: BERMHZFZNMJNHJ-BHVANESWSA-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 649.79, ALogP 7.08, HBA 5, HBD 1, PSA 88.07, QED 0.09
Compound (SMILES): O=c1nc(N2CCOCC2)oc2c(-c3ccsc3)c(OCc3ccccn3)ccc12
InChIKey: PIJFKONAUUONFP-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A by HTRF assay
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 421.48, ALogP 3.73, HBA 8, HBD 0, PSA 77.69, QED 0.49
Compound (SMILES): COc1ccc2c3c(n(Cc4ccc(C(=O)NO)cc4)c2c1)CN1CC3C(=O)N(C)C1=O
InChIKey: RVRJDAQWYOVJTR-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC8 (1 to 377 residues) expressed in baculovirus-infected insect cells using RHK(Ac)K(Ac)AMC as substrate after 60 mins by fluorimeter
Measurement: Ki = 93.3 nM (pChEMBL 7.03000020980835)
Descriptors: MW 434.45, ALogP 2.31, HBA 6, HBD 2, PSA 104.11, QED 0.48
Compound (SMILES): CCC(=O)N1CC[C@H](N2C(=O)N(c3cc(OC)ccc3F)Cc3cnc(Nc4ccc(N5CCCCC5)c(C)c4)nc32)C1
InChIKey: YVBSJIIHTNLMKZ-DEOSSOPVSA-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 = 41.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 587.7, ALogP 5.62, HBA 7, HBD 1, PSA 94.14, QED 0.38
Compound (SMILES): Fc1ccc(Nc2n[nH]c3cc(OC(F)(F)F)cnc23)cc1F
InChIKey: QGIXOJCLJSPCPO-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Activation of KCNQ2/3 (unknown origin)
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 330.22, ALogP 3.88, HBA 4, HBD 2, PSA 62.83, QED 0.72
Compound (SMILES): CSc1cccc(Nc2nc(-c3ccccc3)nc3ncccc23)c1
InChIKey: MIBFXMSKQAFTKF-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells assessed as increase in accumulation of Hoechst 33342 preincubated for 30 mins followed by Hoechst 33342 addition measured every 60 secs for 120 mins by fluorescence assay
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 344.44, ALogP 5.16, HBA 5, HBD 1, PSA 50.7, QED 0.52
Compound (SMILES): COc1cc(-c2cc(C(=O)OCCOc3cc(=O)oc4ccccc34)nn2-c2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC
InChIKey: JOCQYAWUXFAKQG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) assessed as reduction in PGE2 level using arachidonic acid as substrate after 5 mins in presence of heme by ELISA
Measurement: IC50 = 47550 nM (pChEMBL 4.320000171661377)
Descriptors: MW 621.62, ALogP 3.55, HBA 12, HBD 1, PSA 171.41, QED 0.13
Compound (SMILES): CCc1ccn2c(NCc3ccccc3)c(-c3cccs3)nc2c1
InChIKey: WIYMQNPAUPRLFW-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR expressed in human HeLa cells co-expressing BSEP after 24 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 333.46, ALogP 5.24, HBA 4, HBD 1, PSA 29.33, QED 0.54
Compound (SMILES): CN1CCN(CC(=O)N(C)c2ccc(N/C(=C3\C(=O)Nc4cc(C(=O)NCCCN)ccc43)c3ccccc3)cc2)CC1
InChIKey: BVOQGWISHQHEIZ-KTMFPKCZSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of His6-tagged MELK catalytic domain (1 to 340 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using Bcl-GL as substrate measured after 30 mins in presence of [gamma32P]ATP by liquid scintillation counting method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 581.72, ALogP 2.91, HBA 7, HBD 4, PSA 123.04, QED 0.21
Compound (SMILES): O=C(O)C1CN(C(=O)CC2(c3ccc(F)cc3)C3CC4CC(C3)CC2C4)C1
InChIKey: PWGKRJZGMCIXCN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human microsomes using [3H]cortisone as substrate preincubated for 10 mins followed by substrate addition measured after 4 hrs by SPA
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 371.45, ALogP 3.45, HBA 2, HBD 1, PSA 57.61, QED 0.88
Compound (SMILES): COc1cc(C)[nH]c(=O)c1CN1CCc2c(Cl)cc([C@@H](OC)C3COC3)c(Cl)c2C1=O
InChIKey: RXCVUHMIWHRLDF-FQEVSTJZSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin) using oligonucleosomes as substrate after 60 mins in presence of [3H]SAM by scintillation counting analysis
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 467.35, ALogP 3.53, HBA 5, HBD 1, PSA 80.86, QED 0.7
Compound (SMILES): COC(=O)C1=C(NCc2ccccc2)O/C(=C\c2c[nH]c3ncccc23)C1=O
InChIKey: FCEMMESQTCAICI-YBEGLDIGSA-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 ASK (1 to 674 residues) expressed in baculovirus expression system using FITC-labeled MCM2 peptide as substrate measured after 5 hrs in presence of 5 uM ATP
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 375.38, ALogP 2.68, HBA 6, HBD 2, PSA 93.31, QED 0.4
Compound (SMILES): O=C(NCc1ccccn1)c1cnc2c(SSc3cccc4cc(C(=O)NCc5ccccn5)cnc34)cccc2c1
InChIKey: ZGBWITBAJFSYHV-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: Inhibition of 26S proteasome regulatory subunit RPN11 deubiquitinating activity in human erythrocytes using Ub4-pepOG protein substrate preincubated for 1 hr followed by substrate addition measured after 80 mins by fluorescence polarization assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 588.72, ALogP 6.23, HBA 8, HBD 2, PSA 109.76, QED 0.19
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc(CN(C)C)[nH]c(=O)c2s1.Cl.Cl
InChIKey: BJGCIBRJEUAAFG-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 full length Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus expression system using N-terminal His-tagged MCM2 as substrate pretreated for 10 mins followed by ATP addition by TR-FRET assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 289.36, ALogP 1.74, HBA 5, HBD 2, PSA 77.67, QED 0.77
Compound (SMILES): CCCCCCCCCC(=O)N1CCN(C(=O)C2Sc3ccccc3N(CC)C2=O)CC1
InChIKey: BCFLFXJQFNLSRB-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 = 51700 nM (pChEMBL 4.289999961853027)
Descriptors: MW 459.66, ALogP 4.33, HBA 4, HBD 0, PSA 60.93, QED 0.39
Compound (SMILES): CCCCCC[S+]([O-])c1sc2nc(-c3cccs3)cc(-c3ccccc3)c2c1N
InChIKey: LTIBHLOOKREUIT-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of recombinant human C-terminal 6xHis-tagged 15-PGDH expressed in Escherichia coli using PGE2 as substrate after 15 mins in presence of NAD(+) by fluorescence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 440.66, ALogP 6.96, HBA 5, HBD 1, PSA 61.97, QED 0.24
Compound (SMILES): O=c1cc(-c2ccc(F)c(F)c2)oc2c1ccc1ccccc12
InChIKey: GDJVNCKAHVJNHJ-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system incubated for 35 mins by fluorometry
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 308.28, ALogP 4.89, HBA 2, HBD 0, PSA 30.21, QED 0.47
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(NC(=O)c2nc3c(C(N)=O)cccc3[nH]2)CC1
InChIKey: GOEBNVLAMMEWRF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 expressed in Escherichia coli BL21(DE3) using histone as substrate measured after 1 hr in presence of biotinylated NAD+ by ELISA
Measurement: IC50 = 644 nM (pChEMBL 6.190000057220459)
Descriptors: MW 387.44, ALogP 1.79, HBA 5, HBD 3, PSA 130.41, QED 0.74
Compound (SMILES): O=C(Cn1c(-c2ccccc2)cc2c(F)cccc21)NCc1ccccn1
InChIKey: FKQSLMGOZLYGKV-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of PK-tagged human Trkalpha expressed in human U2OS cells assessed as reduction in beta NGF-induced EA-tagged SHC1 recruitment pretreated for 1 hr followed by beta NGF stimulation measured after 3 hrs by PathHunter assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 359.4, ALogP 4.16, HBA 3, HBD 1, PSA 46.92, QED 0.58
Compound (SMILES): COC(C)(C)C(=O)N(C)Cc1cc(F)cc(F)c1F
InChIKey: NDLSAHDYPDJYOP-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 275.27, ALogP 2.49, HBA 2, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CNC(=O)c1ccc(Nc2nc(OC3CCCC3)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(OC)c1
InChIKey: CWJLAVRXVFHDSJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 512.57, ALogP 5.51, HBA 8, HBD 3, PSA 127.19, QED 0.26
Compound (SMILES): O=C(O)c1ccc2nc(N3CCCC(OCc4c(-c5ccccc5OC(F)(F)F)noc4C4CC4)CC3)sc2c1
InChIKey: RWKZSKHKXRYDMF-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at recombinant human GST-tagged FXR ligand binding domain (193 to 472 residues) expressed in baculovirus infected insect cells assessed as induction of interaction with biotin labelled SRC-1 after 1 hr by HTRF assay
Measurement: EC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 573.59, ALogP 7, HBA 8, HBD 1, PSA 97.92, QED 0.24
Compound (SMILES): FC1(F)CCC(NCCCCN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)CC1
InChIKey: KVZDMWMWTDNKDM-SXOMAYOGSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 in CCRF-CEM cells assessed as decrease in SDF-1alpha stimulated Ca2+ flux preincubated for 25 mins followed by SDF-1alpha addition measured for 90 secs by calcium dye-based fluorescence assay
Measurement: IC50 = 3.71 nM (pChEMBL 8.430000305175781)
Descriptors: MW 482.66, ALogP 5.42, HBA 4, HBD 2, PSA 40.19, QED 0.47
Compound (SMILES): CCCn1c(=O)n(CC(=O)NC(C)(C)C)c(=O)c2c(C)cccc21
InChIKey: YSHJYMIRSUWBDJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor (unknown origin) expressed in CHO cells co-expressing G-alpha16 incubated for 24 hrs by fluo-4 AM dye based whole-cell calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.42, ALogP 1.8, HBA 5, HBD 1, PSA 73.1, QED 0.93
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccn1)=NCc1c(-c3cnco3)ncn1-2
InChIKey: KNCUEWYWBUIFTQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity to human GABAA alpha3beta3gamma2 receptor expressed in HEK293 cells assessed as GABA-induced membrane potential change preincubated for 3 mins followed by addition of GABA measured after 3 mins by FLIPR assay
Measurement: EC50 = 937 nM (pChEMBL 6.03000020980835)
Descriptors: MW 351.37, ALogP 3.25, HBA 6, HBD 0, PSA 69.1, QED 0.52
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc(Cl)ccc1O)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: BAPLMXWHSYEMON-HKUYNNGSSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of 26S proteasome beta 5 subunit in human U266 cells using Suc-LLVY-aminoluciferin as substrate after 1 hr by Proteosome-Glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 416.91, ALogP 3.12, HBA 4, HBD 3, PSA 95.5, QED 0.55
Compound (SMILES): COc1cc(-c2sc(Cc3cccc(C(F)(F)F)c3)nc2C)ccc1C(N)=O
InChIKey: QJOFBCZVPONOBY-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in CHO cells assessed as increase in cAMP level after 30 mins by AlphaScreen assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 406.43, ALogP 4.84, HBA 4, HBD 1, PSA 65.21, QED 0.66
Compound (SMILES): CN1CCN(NC(=S)SCC(=O)NCc2ccc3c(c2)OCO3)CC1
InChIKey: FWJKLFCRSMDDKW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human erythrocyte carbonic anhydrase-1
Measurement: IC50 = 0.535 nM (pChEMBL 9.270000457763672)
Descriptors: MW 382.51, ALogP 0.8, HBA 7, HBD 2, PSA 66.07, QED 0.73
Compound (SMILES): CC(C)Oc1ccc2c(c1)c(CN1CCN(C)CC1)cn2S(=O)(=O)c1ccccc1Br
InChIKey: HULBZEABKVSHFH-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 = 36.3 nM (pChEMBL 7.440000057220459)
Descriptors: MW 506.47, ALogP 4.18, HBA 6, HBD 0, PSA 54.78, QED 0.5
Compound (SMILES): OCCCc1nc(-c2ccc(Cl)cc2)no1
InChIKey: BTURSBZSHDJVMU-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human N-terminal His6-SUMO-tagged SIRT2 catalytic domain (43 to 356 residues) deacetylase activity expressed in Escherichia coli using alpha-tubulin-acetylLys40 peptide as substrate after 45 mins in presence of NAD+ by pNCA/GDH-based microplate spectrophotometric analysis
Measurement: IC50 = 41200 nM (pChEMBL 4.380000114440918)
Descriptors: MW 238.67, ALogP 2.31, HBA 4, HBD 1, PSA 59.15, QED 0.89
Compound (SMILES): COc1ccc2c(c1)C(=O)N(c1ccc(N3CCOCC3=O)cc1)CN2C(=O)Cc1ccc(Cl)cn1
InChIKey: SBGUCTKYQLRJOW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using substrate S-2765 preincubated for 30 mins followed by substrate addition measured after 20 mins by micro plate reader method
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 506.95, ALogP 3.3, HBA 6, HBD 0, PSA 92.28, QED 0.53
Compound (SMILES): Cc1ccc(Oc2sc(C(N)=O)c3c2-c2sncc2CC3)cn1
InChIKey: CDVRWNCFJKEAKY-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BWU1
Assay: Inhibition of kinase tracer-236 binding to GST-tagged CDK19/CyclinC (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 343.43, ALogP 3.56, HBA 6, HBD 1, PSA 78.1, QED 0.79
Compound (SMILES): Nc1nccn2c([C@@H]3CCC[C@H](c4nn[nH]n4)C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIKey: RXVKEZFYFGKLSQ-DLBZAZTESA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of 6-His-tagged recombinant full length BTK (unknown origin) expressed in baculovirus-transfected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-NH2 as substrate preincubated for 60 mins followed by substrate addition measured after 120 mins by LANCE TR-FRET assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 548.53, ALogP 4.6, HBA 9, HBD 3, PSA 152.66, QED 0.29
Compound (SMILES): COc1cc(-c2cccc(F)c2)c(Cl)cc1-c1c(=O)n(C)cc2cc(S(=O)(=O)Nc3ccon3)ccc12
InChIKey: ZJPDCEDFHMZLTN-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 539.97, ALogP 5.46, HBA 7, HBD 1, PSA 103.43, QED 0.31
Compound (SMILES): O=C(NC(=S)Nc1ccc(S(=O)(=O)N(Cc2ccc(O)cc2)c2ccccc2)cc1)c1ccc2cccnc2c1
InChIKey: UXUAMHHBGXZNKO-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at beta-galactosidase enzyme fragment-fused GPR55 (unknown origin) expressed in CHOK1 cells assessed as increase in N-terminal deletion beta-galactosidase mutant-tagged beta arrestin recruitment measured for 1 sec by chemiluminescence based pathhunter assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 568.68, ALogP 5.46, HBA 6, HBD 3, PSA 111.63, QED 0.22
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@H](C)C(=O)N[C@H](C)c3ccncc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: ZNOGCBHMCBWPGW-QZTJIDSGSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 NL4-3 reverse transcriptase His-tagged p66/p51 associated RNA dependent DNA polymerase activity expressed in Escherichia coli assessed as reduction in [3H]dTTP incorporation using poly(rA)/oligo(dT) as template/primer by scintillation counting analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 539.06, ALogP 4.66, HBA 5, HBD 3, PSA 121.02, QED 0.32
Compound (SMILES): COc1ccc2c(c1CN1CCNCC1)O/C(=C\c1c[nH]c3nc(Cl)ccc13)C2=O
InChIKey: QIOKOIIOOCXZFW-ZDLGFXPLSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of full length recombinant human N-terminal GST-tagged PIM2 (1 to 311 residues) expressed in baculovirus infected sf21 cells using S6K2 peptide as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 424.89, ALogP 3.25, HBA 6, HBD 2, PSA 79.48, QED 0.49
Compound (SMILES): Cc1cc(Nc2nc(C(=O)N3CC(C)NC(C)C3)nc3ccc(Cl)cc23)n[nH]1
InChIKey: DCSCGJBLXPXCMB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of human PAK4 kinase domain using coumarin and fluorescein-labeled ser/thr20 peptide as substrate preincubated for 15 mins followed by ATP addition measured after 60 mins by Z'-Lyte assay
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 399.89, ALogP 2.88, HBA 6, HBD 3, PSA 98.83, QED 0.63
Compound (SMILES): Cn1cc(-c2c(Cl)c3c(Cl)cc(C(N)=O)nc3n2C2CCCNC2)cn1
InChIKey: DFXMBRWAQKZCBG-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 393.28, ALogP 2.77, HBA 6, HBD 2, PSA 90.76, QED 0.72
Compound (SMILES): CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C)cc43)nn2[C@H]2CCOC2)C1
InChIKey: LNXHPKSRUBGMFK-NRFANRHFSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated histone H3K14 peptide ligand from human recombinant His-tagged BRD4 bromodomain-1 measured after 10 mins by TR-FRET assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 460.58, ALogP 3.54, HBA 7, HBD 0, PSA 68.42, QED 0.6
Compound (SMILES): CNC(=O)c1sc(SC)c2c1CCc1cnsc1-2
InChIKey: BAXXRIGYAIVSDC-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 296.44, ALogP 3.05, HBA 5, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): CCN(CC)c1nc2ccc(C(O)(c3ccncc3)c3cncn3C)cc2c(Cl)c1-c1ccccc1
InChIKey: ZMPXWZZDDXVRPJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of 1,8-ANS from recombinant human RORgammat LBD expressed in Escherichia coli BL21 (DE3) cells assessed as inhibition of co-activator SRC1 peptide recruitment by thermofluor assay
Measurement: Kd = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 498.03, ALogP 5.81, HBA 6, HBD 1, PSA 67.07, QED 0.31
Compound (SMILES): CCCNc1ccc2c3c(cccc13)C(=O)N(c1cc3c(cc1C)n(C)c(=O)n3C)C2=O
InChIKey: NMRMIPFJPBQHHY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: Inhibition of human BRPF2 (563 to 688 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed by addition of C-terminal biotinylated synthetic K5,12 diacetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 428.49, ALogP 3.96, HBA 6, HBD 1, PSA 76.34, QED 0.5
Compound (SMILES): CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C)c2)CC1
InChIKey: KUDNERVUESMHKM-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of biotin-labeled DCN1 (unknown origin) assessed as reduction in protein interaction with Ac-UBE2M12-AlexaFluor488 after 1 hr by TR-FRET assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 379.55, ALogP 5.29, HBA 2, HBD 1, PSA 35.58, QED 0.71
Compound (SMILES): COc1ccc(CNc2c3c(nc4ccc(C#N)cc24)CCN(C(C)=O)C3)cc1Cl
InChIKey: YLBRHUHHQIYMSH-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition Assay: A series of dilutions of the test compounds were prepared with 10% DMSO in assay buffer and 5 μl of the dilution was added to a 50 μl reaction so that the final concentration of DMSO is 1% in all of reactions. The enzymatic reactions were conducted at room temperature for 60 minutes in a 50 μl mixture containing PDE assay buffer, 100 nM FAM-cAMP or 100 nM FAM-cGMP, a PDE enzyme, and the test compound. After the enzymatic reaction, 100 μl of a binding solution (1:100 dilution of the binding agent with the binding agent diluent) was added to each reaction and the reaction was performed at room temperature for 60 minutes. Fluorescence intensity was measured at an excitation of 485 nm and an emission of 528 nm using a Tecan Infinite M1000 microplate reader.
Measurement: IC50 = 0.044 nM (pChEMBL 10.359999656677246)
Descriptors: MW 420.9, ALogP 4.29, HBA 5, HBD 1, PSA 78.25, QED 0.68
Compound (SMILES): CC(C)(O)[C@H](N[C@H]1CCc2cc(C#Cc3ccc(CN4CCN(CCO)CC4)cc3)ccc21)C(=O)NO
InChIKey: MJULYNFOVZFQGR-RRPNLBNLSA-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 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 506.65, ALogP 1.42, HBA 7, HBD 5, PSA 108.3, QED 0.21
Compound (SMILES): C[C@H](c1nc(-c2cnc(N)c(-n3nnc4ccccc43)n2)nn1C)N1CCOCC1
InChIKey: FXHVFSHZRDKMCE-GFCCVEGCSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 406.45, ALogP 0.98, HBA 11, HBD 1, PSA 125.69, QED 0.53
Compound (SMILES): CN(C)C(=O)COc1cc(C(=O)N2CCC[C@@H](N)C2)nn1-c1ccc(C#N)cc1
InChIKey: FMJSNTDMWQHNSZ-OAHLLOKOSA-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 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 396.45, ALogP 0.77, HBA 7, HBD 1, PSA 117.48, QED 0.8
Compound (SMILES): CC(C)Oc1ccc(OCC2c3ccc(OC(C)C)cc3CCN2C(=S)c2cccc(F)c2)cc1
InChIKey: AESVFUOYHRLWNC-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2B receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 493.64, ALogP 6.75, HBA 4, HBD 0, PSA 30.93, QED 0.32
Compound (SMILES): COc1c(OC/C=C(\C)C[C@@H]2C=C(CCC(N)=O)C(=O)O2)ccc2ccc(=O)oc12
InChIKey: JJTHROCBOPPGSD-LRFDDAOPSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB assessed as reduction in H2O2 production from p-tyramine incubated for 15 mins by Amplex red reagent based fluorimetric method
Measurement: IC50 = 143.65 nM (pChEMBL 6.840000152587891)
Descriptors: MW 413.43, ALogP 2.63, HBA 7, HBD 1, PSA 118.06, QED 0.38
Compound (SMILES): O=C(O)c1cccc(S[C@H]2CN[C@H](C(=O)O)C2)c1
InChIKey: KDHLRVXJVOIODG-ZJUUUORDSA-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): CCOC(=O)N1CCC(NCc2ccc3nc(CC)c(N(C)c4nc(-c5ccc(Cl)cc5)cs4)n3c2)CC1
InChIKey: SCRFPIGXUGADFV-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64610
Assay: Inhibition of ATX in rat plasma assessed as reduction in plasma lysophosphatidic acid 18:2 levels after 2 hrs by LC-MS/MS method
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 553.13, ALogP 6.15, HBA 8, HBD 1, PSA 75, QED 0.28
Compound (SMILES): NS(=O)(=O)c1nnc(/N=C/c2ccc(/C=N/c3nnc(S(N)(=O)=O)s3)cc2)s1
InChIKey: POYLPFBKCBUDHA-IAGONARPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 10 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 384.5 nM (pChEMBL 6.420000076293945)
Descriptors: MW 458.53, ALogP 0.19, HBA 12, HBD 2, PSA 196.6, QED 0.49
Compound (SMILES): CCN(CC)CCCOc1ccc2c(c1)NC(=O)CC2
InChIKey: KQHWBVWFVZPMDB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 276.38, ALogP 2.68, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): Cn1c(C(=O)Nc2ccccc2)c(I)c2sc(I)cc21
InChIKey: FAMHZZSTYUQGNF-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 508.12, ALogP 4.7, HBA 3, HBD 1, PSA 34.03, QED 0.5
Compound (SMILES): CCOc1cc(COc2ccc3c(c2)NCCN([C@H](CCC(=O)OC)C(=O)NO)S3)cc(OCC)c1
InChIKey: JEZWNBVULCUDGN-JOCHJYFZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine spleen TACE using Mca-Pro-LeuAla-Gln-Ala-Val-Dpa-Arg-Ser-Ser-Ser-Agr-NH2 as substrate by fluorescence assay
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 519.62, ALogP 3.62, HBA 10, HBD 3, PSA 118.59, QED 0.17
Compound (SMILES): CC(C)c1cc(C(=O)Nc2ccc(F)c(Cl)c2)no1
InChIKey: FNKOIPSYFCFPPS-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 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 282.7, ALogP 3.84, HBA 3, HBD 1, PSA 55.13, QED 0.93