lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)[nH]c2c1=O
InChIKey: KVYZSLYRTMOOQF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from recombinant human A2B adenosine receptor expressed in CHO cell membranes measured after 75 mins in presence of adenosine deaminase by liquid scintillation counting method
Measurement: Ki = 48.2 nM (pChEMBL 7.320000171661377)
Descriptors: MW 432.51, ALogP 0.43, HBA 7, HBD 2, PSA 124.16, QED 0.6
Compound (SMILES): C=CC(=O)N1CCN2c3ncnc4cc(-c5c(O)cccc5F)c(Cl)c(c34)OC[C@@H]2C1
InChIKey: STOKWFBCCGTMFZ-LBPRGKRZSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP loaded biotin-labeled KRAS G12C mutant (unknown origin) assessed as reduction in guanine nucleotide exchange preincubated for 4 hrs followed by GST-RAF-RBD addition in presence of GTPgammaS by FRET assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 440.86, ALogP 3.39, HBA 6, HBD 1, PSA 78.79, QED 0.62
Compound (SMILES): COc1ccc2nc(N3CCCN(C)CC3)nc(NC3CCN(C)CC3)c2c1
InChIKey: QEYKCGZYSPBLEO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of N-terminal GST tagged human recombinant EHMT1 (794 to 1294 residues) expressed in baculovirus infected Sf9 insect cells assessed as reduction in conversion of SAH to AMP using histone H3 as substrate and SAH as cosubstrate incubated for 30 mins by AMP Glo detection assay
Measurement: IC50 = 926 nM (pChEMBL 6.03000020980835)
Descriptors: MW 384.53, ALogP 2.29, HBA 7, HBD 1, PSA 56.76, QED 0.87
Compound (SMILES): CCCCCCNCC(F)(P(=O)(O)O)P(=O)(O)O
InChIKey: WPVQOCGESLLUKB-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q8WS26
Assay: Inhibition of Trypanosoma cruzi FPPS using DMAPP as substrate incubated for 30 mins measured by scintillation counting
Measurement: IC50 = 915 nM (pChEMBL 6.039999961853027)
Descriptors: MW 307.2, ALogP 1.14, HBA 3, HBD 5, PSA 127.09, QED 0.32
Compound (SMILES): CCOc1ccc(-c2cc(C(=O)NCCCN3CCOCC3)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: UBRMHWUNHFUKKD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) using arachidonic acid as substrate incubated for 10 mins by Ellman's reagent based COX-1/COX-2 ELISA assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 513.62, ALogP 2.04, HBA 8, HBD 2, PSA 128.78, QED 0.4
Compound (SMILES): CN1C(N)=N[C@]2(C)c3cc(NC(=O)c4ccc(C#N)cn4)ccc3OCC[C@H]2S1(=O)=O
InChIKey: WHPBHJQRLDCBOO-YLJYHZDGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 catalytic domain preincubated for 30 mins followed by QSY7-EISEVNLDAEFC-Europium-amide substrate addition and measured after 1.5 hrs by HTRF assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 440.49, ALogP 1.16, HBA 8, HBD 2, PSA 150.77, QED 0.71
Compound (SMILES): CC1=C(c2cccc(O)c2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2c(O)cccc21
InChIKey: UEGMBSNOWSMURK-MHZLTWQESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells after 4 hrs by FITC/Hoechst 33342 staining based immunofluorescence imaging analysis
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 461.53, ALogP 5.44, HBA 5, HBD 2, PSA 62.16, QED 0.49
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)(C)C)C(C)C)C(C)C
InChIKey: BTMWOYGWMDFFEL-CQMSCVFFSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 2373.79
Compound (SMILES): COCCn1c(=O)[nH]c(=O)c2c(C)csc21
InChIKey: XLRYZWBFPJPVQS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2B adenosine receptor expressed in HEK293 cell membranes after 60 mins by radioligand displacement assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 240.28, ALogP 0.71, HBA 5, HBD 1, PSA 64.09, QED 0.86
Compound (SMILES): Nc1nc(C(=O)N/N=C/c2ccccc2)nn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: KRBLCBPKAICODD-VXLYETTFSA-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 = 771.4 nM (pChEMBL 6.110000133514404)
Descriptors: MW 385.41, ALogP 0.26, HBA 8, HBD 3, PSA 158.35, QED 0.42
Compound (SMILES): O=c1cc(Nc2ccc(-c3ccc(Cl)cc3)cc2)[nH]c(=O)n1O
InChIKey: LGFBJZJIXJDDDV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in nonspecific internal cleavage using HTS1 substrate
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 329.74, ALogP 2.84, HBA 5, HBD 3, PSA 87.12, QED 0.64
Compound (SMILES): C/C=C/c1nnn(Cc2ccc(C(F)(F)F)cc2)c1C(=O)NCc1ccc(C(=O)O)cc1
InChIKey: KIFOLGWAKJFARK-NSCUHMNNSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 expressed in CHO cells coexpressing G16-alpha assessed as intracellular calcium flux preincubated for 15 mins followed by addition of PGE2 by calcium flux assay
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 444.41, ALogP 4.01, HBA 5, HBD 2, PSA 97.11, QED 0.57
Compound (SMILES): COc1ccc(O)c(C(=O)NNC(=O)c2cc3ccccc3oc2=O)c1
InChIKey: FKIOZBQXSAPWQT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 subtype C recombinant integrase strand transfer activity preincubated for 45 mins with double-stranded biotinylated donor DNA followed by addition of double stranded FITC-labelled target DNA and measured after 60 mins relative to control
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 354.32, ALogP 1.58, HBA 6, HBD 3, PSA 117.87, QED 0.49
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1F)c1cncc(-c2ccccc2)c1
InChIKey: VOEGDGRBMOOUFG-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 371.39, ALogP 2.51, HBA 4, HBD 2, PSA 88.16, QED 0.67
Compound (SMILES): COc1cccc(C(=O)Cn2cnc3ccccc32)c1
InChIKey: ORCOJUWYWLCLIJ-UHFFFAOYSA-N
Target: Chromodomain Y-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y232
Assay: Binding affinity to recombinant human N-terminal GST-tagged CDYL (1 to 60 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 10100 nM (pChEMBL 5)
Descriptors: MW 266.3, ALogP 2.93, HBA 4, HBD 0, PSA 44.12, QED 0.68
Compound (SMILES): O=c1cc(OCCCN2CCN(c3ccc(F)cc3)CC2)c2ccccc2o1
InChIKey: NCWXPIJWYNVBLO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of acetylcholinesterase in Albino LACA mouse brain homogenates using acetylthiocholine iodide as substrate measured for 2 mins by Ellman's method
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 382.44, ALogP 3.52, HBA 5, HBD 0, PSA 45.92, QED 0.48
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: RSNAGXGRUCXWOD-DTJFHMHASA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 2574
Compound (SMILES): c1ccc(C(CN2CCC(N3CCCCC3)CC2)N2CCN(CC3CCCO3)CC2)cc1
InChIKey: VLQWBBAISJOUST-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 440.68, ALogP 3.47, HBA 5, HBD 0, PSA 22.19, QED 0.65
Compound (SMILES): Cc1cc(CNC(=O)c2csc(CCNCc3nc4ccccc4[nH]3)n2)ccn1
InChIKey: MNGVYJXTKAOVTA-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as reduction in Fpn-mediated iron efflux incubated overnight by iron regulatory element -driven beta-lactamase reporter gene assay
Measurement: EC50 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 406.52, ALogP 2.99, HBA 6, HBD 3, PSA 95.59, QED 0.39
Compound (SMILES): Cc1nc(C)c(-c2csc(Nc3c(C)cccc3F)n2)s1
InChIKey: QDUKZFMTACEXSW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHOK1 cells coexpressing Galpha15 assessed as increase in intracellular calcium flux in presence of mu opioid receptor antagonist naloxone and incubated for 1 hr measured for 90 secs at 1.5 sec interval by FLIPR assay
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 319.43, ALogP 5.07, HBA 5, HBD 1, PSA 37.81, QED 0.73
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3cncnc3)c(O)c(F)c2Br)C1=O
InChIKey: IEANUCBEHWUTGX-JYOAFUTRSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 440.25, ALogP 3.33, HBA 7, HBD 1, PSA 92.62, QED 0.73
Compound (SMILES): Cl.O=C(O)C1CCCN(CCO/N=C/c2ccccc2-c2ccc(Cl)cc2Cl)C1
InChIKey: AILJISZBVRATFZ-KEJAMGHHSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT-1 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition and measured after 4 mins by scintillation counting analysis
Measurement: IC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 421.32, ALogP 4.81, HBA 4, HBD 1, PSA 62.13, QED 0.4
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(NCCO)nc(N2CCOCC2)c1
InChIKey: PXMHFJJONBKRDM-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of CRAF in human Calu6 cells assessed as reduction MEK phosphorylation measured after 1 hr by sandwich ELISA
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 501.51, ALogP 3.96, HBA 7, HBD 3, PSA 99.61, QED 0.45
Compound (SMILES): CCCCCCCC[C@H](NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
InChIKey: KNJVLGWANOSPDQ-BOEFCOFJSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 1638.96
Compound (SMILES): Cn1ncc2ccc(N3CCN(c4cncc5ccccc45)CC3)cc21
InChIKey: RESKVYRMFBGCMT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to CDK8 (unknown origin)
Measurement: Kd = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 343.43, ALogP 3.45, HBA 5, HBD 0, PSA 37.19, QED 0.56
Compound (SMILES): C=C1CC[C@@H]2[C@H](CC2(C)C)[C@@]2(CC[C@@H]1O)C[C@H](c1ccccc1)c1c(O)c(C=O)c(O)c(C=O)c1O2
InChIKey: QFGXHIXGZSRIGW-XRXODSDBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate incubated for 30 mins by ELISA
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 490.6, ALogP 5.53, HBA 6, HBD 3, PSA 104.06, QED 0.39
Compound (SMILES): COC(=O)N[C@H]1CCC[C@@H]1[C@](CN1CCC1)(c1cccc(F)c1)C1CCN(CC2CN(c3ccc(S(=O)(=O)C4CN(C(=O)/C=C/CN5CCCC5)C4)cc3)C2)CC1
InChIKey: FYTWPDGQAHYEIH-YGZSATHDSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of fluorescent labeled tracer binding to Menin (unknown origin) after 1 hr by fluorescence polarization competitive binding assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 805.07, ALogP 4.78, HBA 9, HBD 1, PSA 105.74, QED 0.27
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2ccccc12)c1cccc([N+](=O)[O-])c1
InChIKey: INIHDUJEBIVBBD-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of GFP-fused human ABCG2 expressed in MDCK2 cells assessed as Hoechst 33342 accumulation preincubated for 30 mins followed by Hoechst 33342 addition by fluorescence assay
Measurement: IC50 = 54.5 nM (pChEMBL 7.260000228881836)
Descriptors: MW 370.37, ALogP 4.46, HBA 5, HBD 1, PSA 98.02, QED 0.42
Compound (SMILES): CCCN(CCCCNC(=O)c1cc2ccccc2[nH]1)CC1CC1c1cccc(Cl)c1Cl.Cl
InChIKey: SUJXBDJLOIDKBO-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]-SCH23390 from recombinant human D1 receptor transiently expressed in HEKT cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 891 nM (pChEMBL 6.050000190734863)
Descriptors: MW 472.46, ALogP 6.5, HBA 2, HBD 2, PSA 48.13, QED 0.31
Compound (SMILES): CC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc2c(c1)OCCO2
InChIKey: VTRSKGWSVOGHRX-KIWHWNASSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain expressed in Pichia pastoris assessed as inhibition constant measured for 30 mins using Cbz-Phe-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 512.61, ALogP 4.06, HBA 5, HBD 2, PSA 93.73, QED 0.38
Compound (SMILES): CCCn1cc(-c2cc3c4c(ccc(NS(=O)(=O)c5ccccc5OC)c4c2)N(C)C3=O)cn1
InChIKey: VQSCASYQNZDOTF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of tetra-acetylated histone H4 peptide (1-21) from recombinant human N-terminal His-tagged BRD4 BD1 (44 to 170 residues) expressed in Escherichia coli incubated for 30 mins followed by further incubation with tetra-acetylated histone H4 peptide (1-21) for 30 mins by Alphascreen assay
Measurement: IC50 = 43.7 nM (pChEMBL 7.360000133514404)
Descriptors: MW 476.56, ALogP 4.51, HBA 6, HBD 1, PSA 93.53, QED 0.42
Compound (SMILES): COc1ccc2c(c1)[C@]13CCN(S(=O)(=O)c4ccccc4)[C@H](C2)[C@@H]1CC[C@H](N(C)C(=O)/C=C/c1ccoc1)C3
InChIKey: CHLAMJXRDIVYQK-LLJBSZEZSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor expressed in CHOK1 cells assessed as inhibition of orexin-A-induced calcium mobilization preincubated for 15 mins followed by orexin-A addition and measured by FURA 2-AM dye based fluorescence assay
Measurement: Ki = 4.34 nM (pChEMBL 8.359999656677246)
Descriptors: MW 546.69, ALogP 4.89, HBA 5, HBD 0, PSA 80.06, QED 0.41
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)Nc1ccccc1C(=O)O
InChIKey: FICCUPYHHFFCIM-JXMROGBWSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in HEK293 cells assessed as increase in calcium influx by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 301.73, ALogP 3.69, HBA 2, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): CC(Sc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]2F)c2ncnc(N)c12)C(F)(F)F
InChIKey: BLJUYLMMTOXRGR-BVMHRXTHSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 476.43, ALogP 0.27, HBA 11, HBD 3, PSA 168.47, QED 0.39
Compound (SMILES): Cc1nn(-c2ccc(CN)cc2)c(C)c1-c1ccc(Cl)cc1
InChIKey: ZXZCYOIIQYFCCB-UHFFFAOYSA-N
Target: Acid-sensing ion channel 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q6NXK8
Assay: Inhibition of pH 6.6-stimulated mouse ASIC1a homomer expressed in CHOK1 cells assessed as reduction in channel activation by VSD fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 311.82, ALogP 4.27, HBA 3, HBD 1, PSA 43.84, QED 0.78
Compound (SMILES): Cn1cc(-c2cc(C(=O)N[C@@H]3CCN(C#N)C3)ccc2F)cn1
InChIKey: JIQQUTLHGNCQEO-CYBMUJFWSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl.Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; λ Emission 535 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 313.34, ALogP 1.51, HBA 5, HBD 1, PSA 73.95, QED 0.87
Compound (SMILES): CC(C)CCc1c(OCCOc2cccc(/C=C/C(=O)NO)c2)ccc2c1OC(=O)CC2
InChIKey: WANCIXSROFZVFM-KPKJPENVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human His-tagged HDAC1 (482 residues) expressed in baculovirus infected insect cells using Boc Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 66.83 nM (pChEMBL 7.170000076293945)
Descriptors: MW 439.51, ALogP 4.1, HBA 6, HBD 2, PSA 94.09, QED 0.14
Compound (SMILES): CCOc1cccnc1Cc1cncc(-c2ncc(C(=O)N[C@H]3CCOC3)cn2)c1
InChIKey: QYZQUQSZHMZLED-SFHVURJKSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of recombinant FLAG-tagged human DGAT2 expressed in SF9 cells after 1 hr by TopCount assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 405.46, ALogP 2.44, HBA 7, HBD 1, PSA 99.12, QED 0.64
Compound (SMILES): OC[C@H]1O[C@@H](OCCCCCCc2ccc(O)cc2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: VQRMLIMQHYHMKT-UYTYNIKBSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using TBC as substrate by spectrophotometric method
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 372.41, ALogP 0.02, HBA 8, HBD 6, PSA 139.84, QED 0.33
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: NJJNNAWSXSHXTO-FFLSFDKLSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 2541.93
Compound (SMILES): Cn1c(=O)oc2cc(S(=O)(=O)N3CCC4(CC3)Nc3cc(F)ccc3-n3cccc34)ccc21
InChIKey: DMYGUKRKHRRKCY-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 8510 nM (pChEMBL 5.070000171661377)
Descriptors: MW 468.51, ALogP 3.17, HBA 7, HBD 1, PSA 89.48, QED 0.49
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3ccc(N)nc3)cc1C(Nc1ccc(C#N)cc1)CC2
InChIKey: JYYLBPCIPZULEH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human recombinant BRD4 BD2 (333 to 460 residues) by fluorescence polarization assay
Measurement: Ki = 80.6 nM (pChEMBL 7.090000152587891)
Descriptors: MW 407.48, ALogP 4.19, HBA 7, HBD 2, PSA 105.44, QED 0.53
Compound (SMILES): O=C(CN1CCCN(C2CCC2)CC1)Nc1ccc(OC2CCN(C3CCC3)CC2)cc1C(F)(F)F
InChIKey: VYYRCXUJIFMOSM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3]-RAMH from recombinant human histamine H3 receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 1.61 nM (pChEMBL 8.789999961853027)
Descriptors: MW 508.63, ALogP 4.6, HBA 5, HBD 1, PSA 48.05, QED 0.58
Compound (SMILES): CCCOC(=O)N1CCC2(CC1)C[C@H](NC(=O)c1cccc3cn[nH]c13)c1cc(Br)ccc1O2
InChIKey: NZDGBXPYTZUKEC-FQEVSTJZSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma/LPS stimulated human PBMC assessed as reduction in kynurenine production after 48 hrs by RapidFire MS assay
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 527.42, ALogP 4.96, HBA 5, HBD 2, PSA 96.55, QED 0.5
Compound (SMILES): Cc1c(NC(=O)[C@H](c2ccc(-c3cncc(Cl)c3)cc2)C2CCCC2)cccc1[C@H](C)CC(=O)O
InChIKey: ZMPUWAPOGIXWRT-WRHNGFHOSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant FLAG-tagged PTGES expressed in baculovirus infected Hi-5 insect cells using prostaglandin H2 as substrate preincubated for 20 mins followed by substrate addition and incubated for 60 sec by TR-FRET assay
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 491.03, ALogP 7.2, HBA 3, HBD 2, PSA 79.29, QED 0.35
Compound (SMILES): COc1nc(-c2cccc3c2OCCO3)ccc1Nc1ccc(CN(C)C)cc1
InChIKey: MJHHFDJNRRCUOB-UHFFFAOYSA-N
Target: GTPase HRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01112
Assay: Inhibition GST-tagged recombinant HRAS G12V mutant (1 to 166 amino acids) (unknown origin) expressed in Escherichia coli C41(DE3) by SPR assay
Measurement: Kd = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 391.47, ALogP 4.33, HBA 6, HBD 1, PSA 55.85, QED 0.67
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)nc(F)nc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=S)[nH]1
InChIKey: KJMFOIYFMNFMHK-MHARETSRSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of [3H]-cGAMP from full length STING HAQ mutant in human THP1 cells by filtration binding assay
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 708.48, ALogP -0.83, HBA 20, HBD 7, PSA 312.58, QED 0.08
Compound (SMILES): COc1cccc(N2CCN(CCCCCCN3C(=O)c4ccccc4S3(=O)=O)CC2)c1
InChIKey: PBVURPVGJYNWJV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from full length human cloned 5HT2A receptor expressed in CHO-K1 cells incubated for 1 hr by radioligand displacement assay
Measurement: Ki = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 457.6, ALogP 3.22, HBA 6, HBD 0, PSA 70.16, QED 0.54
Compound (SMILES): O=C(OCCc1ccc2c(c1)OCO2)N(c1ccccc1)C1CN2CCC1CC2
InChIKey: MYODZQJNSSBKEB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 AChR expressed in CHO cell membranes after 1 to 2 hrs by liquid scintillation spectrometry method
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 394.47, ALogP 3.7, HBA 5, HBD 0, PSA 51.24, QED 0.77
Compound (SMILES): COc1cnc(-c2cccnc2)nc1NC(C)C
InChIKey: KAOHCAUNBWBKGT-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 244.3, ALogP 2.37, HBA 5, HBD 1, PSA 59.93, QED 0.89
Compound (SMILES): Oc1ccc(CCNc2nc(C#Cc3ccccc3)nc3c2ncn3[C@H]2[C@H](O)[C@H](O)[C@@H]3C[C@@H]32)cc1F
InChIKey: KGGHGIFVNOZTSG-LJWFOBJUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from recombinant human A3AR expressed in HEK293 cell membranes measured after 60 mins by liquid scintillation counting method
Measurement: Ki = 9.03 nM (pChEMBL 8.039999961853027)
Descriptors: MW 485.52, ALogP 2.64, HBA 8, HBD 4, PSA 116.32, QED 0.32
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cccc3c2CCN3)cc1
InChIKey: CQUARFWOHQMZJZ-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49366
Assay: Inhibition of human N-terminal His6-tagged TEV protease site linked DHPS expressed in Escherichia coli BL21 (DE3) assessed as reduction in radiolabelled amino-butylidene incorporation in eIF5A using [3H]Spermidine trichloride as substrate after 90 to 120 mins in presence of eIF5A and 14 uM NAD+ by Topcount scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.4, ALogP 4.2, HBA 2, HBD 2, PSA 41.13, QED 0.87
Compound (SMILES): COc1ccc(CNC(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)cn1
InChIKey: IWZIKMPFQUSSMX-UHFFFAOYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Binding affinity to C-terminal His6-tagged MLLT1 YEATS domain (1 to 148 residues) (unknown origin) expressed in Escherichia coli Rosetta by isothermal titration calorimetry
Measurement: Kd = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 368.44, ALogP 2.32, HBA 5, HBD 1, PSA 74.77, QED 0.82
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2sc(-c3ccco3)nc12)c1ccccc1
InChIKey: BTDPUZHZCQINFZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells after 3 hrs by scintillation counting method
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 398.45, ALogP 5.27, HBA 6, HBD 1, PSA 80.91, QED 0.45
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3cnc(NC(=O)c4ccncc4)nc3)c(O)c(F)c2Br)C1=O
InChIKey: GNBCIWQHSLJYTN-CHHVJCJISA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 560.36, ALogP 3.98, HBA 9, HBD 2, PSA 134.61, QED 0.43
Compound (SMILES): COc1c(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)csc1C(N)=O
InChIKey: QISPCHIVQPQHBT-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate in presence of 10 uM [gamma33P] ATP by radioactive assay
Measurement: IC50 = 712 nM (pChEMBL 6.150000095367432)
Descriptors: MW 408.53, ALogP 3.3, HBA 6, HBD 2, PSA 80.48, QED 0.68
Compound (SMILES): O=C(NCC1CC1)c1ccc2nc(Nc3cc(CN4CCN(C(=O)CC(F)(F)F)CC4)ccn3)[nH]c2c1
InChIKey: BYGZCGOGQACGKA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant full length human N-terminal His-tagged TBK1 using biotin-labelled Ahx-GDEDFSSFAEPG peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 30 mins in presence of 1 mM of ATP by TR-FRET assay
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 515.54, ALogP 3.44, HBA 6, HBD 3, PSA 106.25, QED 0.42
Compound (SMILES): Cc1ccc(-c2cc(S(C)(=O)=O)cc(S(=O)(=O)c3cnc(CN)s3)c2)cc1.Cl.Cl
InChIKey: NGEBQJGZUQUJHR-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 20 hrs by luminescence based assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 422.55, ALogP 2.81, HBA 7, HBD 1, PSA 107.19, QED 0.68
Compound (SMILES): COCC(=O)N1CCC(c2cc3c(N[C@H](C)c4cccc(C(F)(F)CO)c4)nc(C)nc3cc2OC)CC1
InChIKey: QFZGZLJPVPYXLG-QGZVFWFLSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 528.6, ALogP 4.56, HBA 7, HBD 2, PSA 96.81, QED 0.42
Compound (SMILES): Cl.N=C(N)c1ccc(NCC2Cc3ccccc3B(O)O2)cc1
InChIKey: IEUHBWQCKSZKCU-UHFFFAOYSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of human recombinant 6His-Q-FLAG-tagged KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins by FLINT assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 295.15
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)O
InChIKey: ZAEUKWQDCRNREI-RJIAEONKSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as suppression of TFPI-mediated inhibition of extrinsic tenase complex by measuring factor 10a activation using S-2222 substrate in presence of FVIIa, lipidated TF, phospholipid vesicles by micro-plate reader based assay
Measurement: EC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 3104.73
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CCCN1C)c1ccc(NC(=O)N2CC(c3cccnc3)C2)cc1
InChIKey: SGQWBBAYIWGBMQ-KKSFZXQISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using midazolam as substrate incubated for 40 to 130 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 407.52, ALogP 2.98, HBA 4, HBD 2, PSA 77.57, QED 0.8
Compound (SMILES): O=C(/C=C/c1ccc(OCCCCN2CCCCC2)cc1)c1ccc(OCCCCN2CCCCC2)cc1O
InChIKey: AYQQQEJLVLPUBT-QGOAFFKASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 534.74, ALogP 6.58, HBA 6, HBD 1, PSA 62.24, QED 0.16
Compound (SMILES): COc1ccc2nc(Cl)c(/C=[N+](\[O-])Cc3ccccc3)cc2c1
InChIKey: YBEMTRXPJLJGFQ-MTJSOVHGSA-N
Target: Lipoxygenase (SINGLE PROTEIN), Glycine max
UniProt: Q39829
Assay: Inhibition of soybean lipoxygenase using sodium linoleate as substrate by UV-based analysis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 326.78, ALogP 4.03, HBA 3, HBD 0, PSA 48.19, QED 0.24
Compound (SMILES): Cc1c(N2CCN(Cc3ccc(Cl)cc3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIKey: UBKKIYPGTRZKRQ-NDEPHWFRSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cell membranes incubated for 1 hr by competitive binding assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 580.08, ALogP 4.32, HBA 7, HBD 1, PSA 76.5, QED 0.34
Compound (SMILES): CCCCCCCOc1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)O)c2)c2ccccc12
InChIKey: XSRNBQDPCPRAAE-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from human recombinant full length N-terminal his-tagged FABP4 expressed in Escherichia coli BL21 (DE3) incubated for 3 mins by fluorescence based assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 459.54, ALogP 5.83, HBA 4, HBD 2, PSA 92.7, QED 0.35
Compound (SMILES): Cc1ccn(-c2ccc(F)c(C(=O)NNS(=O)(=O)c3ccccc3)c2)n1
InChIKey: ZSIBRDFZFHVHIW-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 374.4, ALogP 1.94, HBA 5, HBD 2, PSA 93.09, QED 0.67
Compound (SMILES): C#CCNC1CCc2c(NCc3ccc(F)cc3)cccc21
InChIKey: CVLPMQUCCMGHGI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 30 mins followed by substrate addition and measured over 15 mins by Amplex red reagent/horseradish peroxidase coupled fluorescence assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 294.37, ALogP 3.65, HBA 2, HBD 2, PSA 24.06, QED 0.82
Compound (SMILES): NC(=O)CSc1nnc(CCCO)n1-c1ccc(Cl)cc1Cl
InChIKey: LRZWTUGHVNJLKJ-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Inhibition of human TLR8 expressed in HEK-Blue cells assessed as inhibition of R848-induced NF-kappaB activation measured after 24 hrs by quanti-blue based SEAP reporter gene assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 361.25, ALogP 2.08, HBA 6, HBD 2, PSA 94.03, QED 0.74
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: UTGZBXOXPAIMOK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured for 3 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 631.87, ALogP 8.61, HBA 6, HBD 1, PSA 72.28, QED 0.12
Compound (SMILES): NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SCc1ccccc1
InChIKey: ANNKSEHPPUSPLF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 356.86, ALogP 2.38, HBA 4, HBD 2, PSA 103.25, QED 0.8
Compound (SMILES): COc1ccc(Oc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c(F)c1F
InChIKey: WNEILUNVMHVMPH-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 10 uM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 561.51, ALogP 6.04, HBA 7, HBD 2, PSA 89.78, QED 0.24
Compound (SMILES): Cc1ncc(-c2ccn3ncc(-c4ccnc(N5CCOCC5)c4)c3n2)cn1
InChIKey: SDDVXCRMWDVDHF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3KD (unknown origin) by HTRF assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 373.42, ALogP 2.39, HBA 8, HBD 0, PSA 81.33, QED 0.55
Compound (SMILES): O=C(O)CC(CCc1ccccc1)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: HRYIDVZLDQBLFF-HURARVKQSA-N
Target: Synaptojanin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15056
Assay: Inhibition of C-Myc/DDK-tagged human recombinant SYNJ2 expressed in HEK293T cells assessed as reduction in 5'-phosphatase activity incubated for 8 mins using fluorescently-labeled PI(3,4)P2 probe and Tapp1 PH-domain as detector protein by fluorescence polarization competitive assay
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 356.37, ALogP -0.72, HBA 7, HBD 5, PSA 136.68, QED 0.41
Compound (SMILES): CN1CCc2ccc(OCCCN3CCCC3)cc2C1=O
InChIKey: WEWYQJLCNKLTRV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-N-alpha-methylhistamine from histamine H3 receptor in rat cerebral cortex homogenates incubated for 60 mins by Cheng and Prusoff equation analysis by scintillation counting analysis
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 288.39, ALogP 2.18, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5cccc(OC)c5)CC4)cc3)[nH]c2c1=O
InChIKey: YKOORYUATMJZNO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from recombinant human A2B adenosine receptor expressed in CHO cell membranes measured after 75 mins in presence of adenosine deaminase by liquid scintillation counting method
Measurement: Ki = 0.616 nM (pChEMBL 9.210000038146973)
Descriptors: MW 524.6, ALogP 2.01, HBA 8, HBD 2, PSA 133.39, QED 0.38
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: WCMQEPUDHFATFM-JOCHJYFZSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Displacement of kinase tracer 236 from human N-terminal GST-tagged ALK F1174L mutant (1058 to 1620 residues) after 60 mins by LanthaScreen Eu--kinase binding assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 478.64, ALogP 4.54, HBA 7, HBD 1, PSA 73.83, QED 0.65
Compound (SMILES): CC(C)(C)ONc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIKey: NBWCZHZMPHWJIO-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R172K mutant (40 to end residues) (unknown origin) using alpha-KG as substrate after 120 mins in presence of NADPH by resazurin-based assay
Measurement: IC50 = 31.69 nM (pChEMBL 7.5)
Descriptors: MW 473.38, ALogP 5.25, HBA 8, HBD 2, PSA 97.74, QED 0.38
Compound (SMILES): Cn1cc(NC(=O)c2cc(-c3ccnc(NCC4CC4)c3)ccn2)c(C(N)=O)n1
InChIKey: DNKZKZWNVUZFEG-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human recombinant N-terminal GST-tagged full-length IRAK4 expressed in baculovirus infected Sf9 insect cells using 5FAM-RKRQGSVRRRVH-COOH as substrate in presence of ATP by IMAP fluorescence polarization assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 391.44, ALogP 2.05, HBA 7, HBD 3, PSA 127.82, QED 0.57
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: SXIFJSHGLQMOET-GECFALDLSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of recombinant KLK5 (unknown origin) expressed in Pichia pastoris X-33 cells using pNA peptide as susbtrate measured every 10 secs for 300 secs by spectrometric analysis
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 1512.83
Compound (SMILES): O=C(N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)c5cccnc5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1)c1cccnc1
InChIKey: FVCQAYIVXIVRSR-UNWJUUMBSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in human HuH7 replicon cells assessed as reduction in subgenomic viral RNA replication treated for 2 days followed by compound washout and subsequent compound dosing measured after 1 day by SEAP reporter gene assay
Measurement: EC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 935.15, ALogP 10.06, HBA 10, HBD 2, PSA 150.38, QED 0.12
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cccc(C)c3)c2cc1[C@H]1CC[C@H](C(=O)N(C)C)CC1
InChIKey: FUIMZVAJZABSHS-HMXCVIKNSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 460.62, ALogP 5.79, HBA 5, HBD 1, PSA 67.35, QED 0.5
Compound (SMILES): COc1ccccc1Nc1c([N+](=O)[O-])cnc2cc(OCCCN(C)Cc3ccccc3)c(OC)cc12
InChIKey: QZKXJNZGOOPXEI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 8670 nM (pChEMBL 5.059999942779541)
Descriptors: MW 502.57, ALogP 5.8, HBA 8, HBD 1, PSA 98.99, QED 0.15
Compound (SMILES): COc1cc(N2CCN(CCC3(O)CC(Oc4ccc([C@@H]5c6ccc(O)cc6CC[C@@H]5c5ccccc5)cc4)C3)CC2)cc2c1C(=O)N(C1CCC(=O)NC1=O)C2
InChIKey: XNNJGMSWSDRAAA-OJNHBPFGSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of ERalpha in human T47D cells by ERE-driven luciferase reporter gene assay based target engagement assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 770.93, ALogP 5.51, HBA 9, HBD 3, PSA 131.88, QED 0.18
Compound (SMILES): O=C(O)c1ccc(C(=O)N2CCc3nc(-c4ccccc4)[nH]c(=O)c3C2)nc1
InChIKey: ZIWLBSVAJLYSCZ-UHFFFAOYSA-N
Target: Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P13995
Assay: Inhibition of recombinant MTHFD2 (unknown origin) assessed as reduction in methenyl-THF formation using tetrahydrofolate, NAD and formaldehyde incubated for 30 mins by NAD-dependent dehydrogenase assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 376.37, ALogP 1.73, HBA 5, HBD 2, PSA 116.25, QED 0.72
Compound (SMILES): CS(=O)(=O)c1cc(C2(NC(=O)c3cncc4c3cnn4-c3ccc(F)cc3)CC2)ccn1
InChIKey: PXQATVYJKMMHAU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Scintillation Proximity Assay binding
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 451.48, ALogP 2.78, HBA 7, HBD 1, PSA 106.84, QED 0.5
Compound (SMILES): CC(C)[C@H](NC(=O)CCCCCNC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)c5ccccc5C(=O)O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(=O)O
InChIKey: SNHTZKXBWYJZQR-QXZKRJDASA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 peptide as substrate by FRET assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 817.12, ALogP 9.61, HBA 6, HBD 4, PSA 159.1, QED 0.09
Compound (SMILES): COc1ccc(Cl)cc1NC[C@@H]1[C@@H](c2ccc(S(N)(=O)=O)cc2)C1(C)C
InChIKey: LWWDCTBUJUEFDE-CRAIPNDOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Positive allosteric modulatory activity at rat alpha7 nAChR expressed in GH4C1 cells assessed as potentiation of acetylcholine response at -70 mV holding potential preincubated for 30 secs followed by co-application with acetylcholine by manual patch clamp assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 394.92, ALogP 3.85, HBA 4, HBD 2, PSA 81.42, QED 0.78
Compound (SMILES): C=CC(=O)N1CC(NC(=O)Cn2cc(C(=O)N3CCc4cc(F)ccc4C3)c3cc(Br)ccc32)C1
InChIKey: SGFLLRQDMOQUFI-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Coupled Nucleotide Exchange Assay (20 hours): Purified GDP-bound KRAS protein (aa 1-169), containing both G12C and C118A amino acid substitutions and an N-terminal His-tag, was pre-incubated in assay buffer (25 mM HEPES pH 7.4, 10 mM MgCl2, and 0.01% Triton X-100) with a compound dose-response titration for 20 hours. Following compound pre-incubation, purified SOS protein (aa 564-1049) and GTP (Roche 10106399001) were added to the assay wells and incubated for an additional 30 min (for 5 min compound pre-incubation) or 1 hour (for 2 hour compound pre-incubation). To determine the extent of inhibition of SOS-mediated nucleotide exchange, purified GST-tagged cRAF (aa 1-149), nickel chelate AlphaLISA acceptor beads (PerkinElmer AL108R), and AlphaScreen glutathione donor beads (PerkinElmer 6765302) were added to the assay wells and incubated for 10 minutes. The assay plates were then read on a PerkinElmer EnVision Multilabel Reader, using AlphaScreen® technology, and data were analyzed using a 4-parameter logistic model to calculate IC50 values.
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 539.41, ALogP 3.25, HBA 4, HBD 1, PSA 74.65, QED 0.51