lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCCON1C(=O)[C@@H](NC(=O)OCCCCC2CCCCC2)[C@@H]1C
InChIKey: QUQHICOWSWGUGP-RDJZCZTQSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human spleen NAAA expressed in HEK293 cells using PAMCA as substrate preincubated for 10 mins followed by substrate addition measured after 50 mins by fluorescence assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 370.49, ALogP 3.03, HBA 5, HBD 1, PSA 77.1, QED 0.45
Compound (SMILES): COc1cc(N2CCC(Oc3ccc(N4N=C(C(F)(F)F)[C@@H](C)[C@@H]4CC(=O)O)cc3)CC2)c(F)cn1
InChIKey: XMMUEEOUHMYDTF-LIRRHRJNSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHOA12 cells assessed as induction of Ca2+ mobilization by FLIPR assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 510.49, ALogP 4.49, HBA 7, HBD 1, PSA 87.49, QED 0.55
Compound (SMILES): COc1cc(/C=C/c2ccc3ccccc3[n+]2C)ccc1N1CCN(C)CC1.[I-]
InChIKey: WEWNBWOXHADGIX-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine chloride as substrate pretreated for 15 mins followed by substrate addition measured for 2 mins by DTNB reagent based spectrophotometric method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 374.51, ALogP 3.6, HBA 3, HBD 0, PSA 19.59, QED 0.65
Compound (SMILES): CCOC(=O)[C@H](CCC(=O)NCCC1CCN(Cc2ccccc2)CC1)NC(=O)c1ccccc1
InChIKey: ORJDLJRUUNFZIZ-VWLOTQADSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured for 5 mins by UV-Vis spectrophotometric method
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 479.62, ALogP 3.55, HBA 5, HBD 2, PSA 87.74, QED 0.45
Compound (SMILES): O=C(O)CCn1c(=O)oc2ccc(C(F)(F)F)cc21
InChIKey: UOFLSFDYMYAREA-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of recombinant full-length human N-terminal GST tagged KMO expressed in baculovirus infected Sf9 insect cell membranes using L-kynurenine as substrate measured after 2 hrs in presence of NADPH by RapidFire mass spectrometric method
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 275.18, ALogP 2.09, HBA 4, HBD 1, PSA 72.44, QED 0.93
Compound (SMILES): C[C@@H]1CC[C@H](Nc2ncc(C(N)=O)c3sc(-c4ccccc4)cc23)[C@H](C)N1
InChIKey: RBQJVPQXONDMAS-IGCXYCKISA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT29 cells assessed as abrogation of camptothecin-induced G2/M phase arrest
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 380.52, ALogP 4, HBA 5, HBD 3, PSA 80.04, QED 0.64
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(/C=C/c4cc(OC)cc(OC)c4)cc3)ncc2Cl)c1
InChIKey: FIWPDXXXOFAJOG-CMDGGOBGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wild type human EGFR (695 to end residues) using Poly (4:1 Glu, Tyr) as substrate after 1 hr by ADP-Glo assay
Measurement: IC50 = 216.1 nM (pChEMBL 6.670000076293945)
Descriptors: MW 528.01, ALogP 6.93, HBA 7, HBD 3, PSA 97.4, QED 0.15
Compound (SMILES): CN(CC1CC1)S(=O)(=O)C[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChIKey: MIDNKUSPZWVIQR-OKILXGFUSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 using 5'FAM-KKSRGDYMTMQID as substrate in presence of 1 mM ATP by mobility shift assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 363.49, ALogP 1.84, HBA 5, HBD 1, PSA 82.19, QED 0.81
Compound (SMILES): O=C(O)CCC(=O)NCCCCCCOC(=O)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccc(F)cc2)ncn1Cc1ccc(Cl)cc1
InChIKey: MEJMFPQUMDEAQP-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human N-terminal MDM2 (1 to 118 residues) expressed in Escherichia coli BL21 (DE3) after 15 mins in presence of 5-FAM-LTFEHYWAQLTS by FP assay
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 679.58, ALogP 7.89, HBA 6, HBD 3, PSA 126.31, QED 0.08
Compound (SMILES): O=C(NCc1nccs1)c1cnc2c(SSc3cccc4cc(C(=O)NCc5nccs5)cnc34)cccc2c1
InChIKey: GAKYIVFGFVBUQD-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 600.78, ALogP 6.36, HBA 10, HBD 2, PSA 109.76, QED 0.18
Compound (SMILES): O=S(=O)(c1cncc2ccccc12)N1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIKey: PSULQXVZBREQEA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from human dopamine D2L receptor expressed in HEK293 cell membranes after 1 hr by microbeta liquid scintillation counting analysis
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 533.53, ALogP 5.15, HBA 5, HBD 0, PSA 56.75, QED 0.44
Compound (SMILES): COc1cc2nc(NCC(C)(C)C)nc(NC3CCN(C)CC3)c2cc1OC
InChIKey: FKTQPAVLUZRKHC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of human GLP catalytic domain (951 to 1235 residues) expressed in Escherichia coli BL21 (DE3) using biotinylated H3 (1 to 25 residues) as substrate preincubated for 20 mins in presence of [3H]SAM measured after 2 hrs by scintillation proximity assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 387.53, ALogP 3.61, HBA 7, HBD 2, PSA 71.54, QED 0.78
Compound (SMILES): Cc1ccc(-c2sc3ncncc3c2CP(=O)(O)O)cc1
InChIKey: YOCFRXSVLBRCJU-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 320.31, ALogP 3.34, HBA 4, HBD 2, PSA 83.31, QED 0.72
Compound (SMILES): CCCC[S+]([O-])c1sc2nc(-c3nccs3)cc(-c3ccc(COC(=O)CN(C)C)cc3)c2c1N
InChIKey: ILJZLKLCIPROFV-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 528.73, ALogP 5.18, HBA 9, HBD 1, PSA 104.4, QED 0.22
Compound (SMILES): CC(=O)NC(C)c1nc(-c2ccc(OCCCOc3ccc(Oc4ccccc4)cc3)cc2)no1
InChIKey: MSMLUWJJPPCLMG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4N fused human PPARalpha LBD expressed in HEK293 cells co-expressing TK-MH100x4-Luc after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 473.53, ALogP 5.57, HBA 7, HBD 1, PSA 95.71, QED 0.28
Compound (SMILES): COc1ccc(OCC2c3ccc(N4CCOCC4)cc3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIKey: MAGDIRHBMDBMBD-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 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 493, ALogP 5, HBA 5, HBD 0, PSA 51.24, QED 0.48
Compound (SMILES): CCn1nc(-c2cccc3ccccc23)cc1-c1nccn1C
InChIKey: NRHGHSXDLGOLDF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2C receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 302.38, ALogP 4.12, HBA 4, HBD 0, PSA 35.64, QED 0.57
Compound (SMILES): O=C1COc2ccccc2N1CCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: WBEWCMPWKAJVJV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human dopamine D2L receptor expressed in F1pIn CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 420.34, ALogP 3.93, HBA 4, HBD 0, PSA 36.02, QED 0.73
Compound (SMILES): O=c1cc(C(F)(F)F)c2ccc(OCCN3CCC(Cc4ccccc4)CC3)cc2o1
InChIKey: UPGSIJLGNUKGMV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A assessed as reduction in 4-hydroxyquinolone production using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.45, ALogP 5.15, HBA 4, HBD 0, PSA 42.68, QED 0.51
Compound (SMILES): Clc1cnc(NC2=NCC3(CN4CCC3CC4)N2)cn1
InChIKey: FTWNQZRDROGJCB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at 5-HT3A receptor (unknown origin) assessed as decrease in calcium influx by Fluo-4-AM dye based FLIPR assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 292.77, ALogP 0.97, HBA 6, HBD 2, PSA 65.44, QED 0.81
Compound (SMILES): C[C@H](CCC(=O)N1CCCC1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: JWFCDGLPKVNFEN-QUKDRKDGSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at recombinant human TGR5 expressed in CHO cells assessed as increase in cAMP accumulation after 30 mins by TR-FRET assay
Measurement: EC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 445.69, ALogP 5.02, HBA 3, HBD 2, PSA 60.77, QED 0.64
Compound (SMILES): CC(C)Oc1ccccc1C(N)=O
InChIKey: BTHLVVULQLRTBK-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of N-terminal His6-tagged human full length IRAK4 preincubated for 20 mins followed by biotinylated-AGAGRDKYKTLRQIR substrate addition in presence of ATP measured after 60 mins by DELFIA method
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 179.22, ALogP 1.57, HBA 2, HBD 1, PSA 52.32, QED 0.77
Compound (SMILES): O=C(/C=C/C#Cc1ccc(O)cc1F)NC1=C(C(=O)O)CCCC1
InChIKey: RSIXRSXTZVORGJ-XBXARRHUSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at recombinant human HCA2 receptor expressed in Flp-IN HEK cells assessed as reduction in forskolin-stimulated cAMP accumulation measured after 30 mins
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 329.33, ALogP 2.47, HBA 3, HBD 3, PSA 86.63, QED 0.59
Compound (SMILES): CN(CCCCOc1cc(O)c2c(=O)c3ccccc3sc2c1)Cc1ccccc1
InChIKey: GHNNKEXXKFXTFK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 12410 nM (pChEMBL 4.909999847412109)
Descriptors: MW 419.55, ALogP 5.41, HBA 5, HBD 1, PSA 49.77, QED 0.31
Compound (SMILES): CC1CCc2c(sc3nc(-c4ccc(Br)cc4)[nH]c(=O)c23)C1
InChIKey: MFNUIBKSCBWRNB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His/thioredoxin-tagged human recombinant BRD4 bromodomain-1 (43 to 166 residues) expressed in Escherichia coli BL21 Star (DE3) pre-incubated for 30 mins followed by biotinylated histone peptide H4 addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.29, ALogP 4.54, HBA 3, HBD 1, PSA 45.75, QED 0.68
Compound (SMILES): N#CCCc1cc(-c2ccc(-c3cc(NCc4cccnc4)n4ncc(Br)c4n3)cc2)ccc1C(N)=O
InChIKey: OPAAZVIGZJKBJY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 552.44, ALogP 5.39, HBA 7, HBD 2, PSA 121.99, QED 0.27
Compound (SMILES): Cn1ncc2c(NS(=O)(=O)c3cccc(Cl)c3Cl)ncnc21
InChIKey: LGBRUKKRAJVNMV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human recombinant CCR4 receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 358.21, ALogP 2.47, HBA 6, HBD 1, PSA 89.77, QED 0.78
Compound (SMILES): Cc1ccc2[nH]cc(Cc3c[nH]c4ccc(C)cc34)c2c1
InChIKey: QXRRIIRICIOADU-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at Gi coupled human GPR84 expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 15 mins in presence of [3H]-cAMP by radiometric assay
Measurement: EC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 274.37, ALogP 4.86, HBA 0, HBD 2, PSA 31.58, QED 0.52
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)N(CC(=O)N3CCC[C@@H](N)C3)c3ccc(C#N)cc3)ccc21
InChIKey: YCROLPYTYOHMKN-HXUWFJFHSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Binding affinity to LSD1 (unknown origin) by SPR analysis
Measurement: Kd = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 481.58, ALogP 1.61, HBA 6, HBD 1, PSA 127.81, QED 0.69
Compound (SMILES): Cc1cc(Nc2nc(C(=O)N3CCNCC3)nc3ccc(Cl)cc23)n[nH]1
InChIKey: CERAAQKYLKJFDL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human PAK1 kinase domain using coumarin and fluorescein-labeled ser/thr19 peptide as substrate preincubated for 15 mins followed by ATP addition measured after 60 mins by Z'-Lyte assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 371.83, ALogP 2.1, HBA 6, HBD 3, PSA 98.83, QED 0.65
Compound (SMILES): Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCC(N(C)CC(C)C)CC4)c3)c(=O)n12
InChIKey: ZUQSHQGUCXJKSV-QFIPXVFZSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human His6-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 584.79, ALogP 5.31, HBA 10, HBD 2, PSA 115.58, QED 0.27
Compound (SMILES): Cl.c1ccc(-c2c3ccccc3nc3cc4ccccc4cc23)cc1
InChIKey: WDPFUTNODZQWQL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]E2 from GST-fused ERalpha-LBD (unknown origin) expressed in Escherichia coli BL21 incubated for 1 hr by liquid scintillation counting method
Measurement: IC50 = 915 nM (pChEMBL 6.039999961853027)
Descriptors: MW 305.38, ALogP 6.21, HBA 1, HBD 0, PSA 12.89, QED 0.34
Compound (SMILES): COc1ccc(C(=O)NO)cc1NCc1ccc(Cl)cc1
InChIKey: BMRUQTQGKJCDJY-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human full length C-terminal His-tagged HDAC8 expressed in Escherichia coli BL21(DE3) using fluor de Lys(R) as substrate after 90 mins by fluorimetric analysis
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 306.75, ALogP 3.08, HBA 4, HBD 3, PSA 70.59, QED 0.59
Compound (SMILES): COc1cc(-c2cc(NC(C)=O)nc(-c3cc(OC)c(OC)c(OC)c3)c2)cc(OC)c1OC
InChIKey: HQTDEFGGMGYWFY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cell membranes after 180 mins
Measurement: Ki = 116.5 nM (pChEMBL 6.929999828338623)
Descriptors: MW 468.51, ALogP 4.43, HBA 8, HBD 1, PSA 97.37, QED 0.49
Compound (SMILES): COc1cccc(-c2nc(Nc3cccc(SC)c3)c3cccnc3n2)c1
InChIKey: KFCRPGOXYGVSRK-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 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 374.47, ALogP 5.17, HBA 6, HBD 1, PSA 59.93, QED 0.49
Compound (SMILES): COc1ccc(SCc2cnc(SCc3c(F)cc(C(=O)NC(CCCNC(=N)N)C(=O)O)cc3F)n2-c2ccc(F)cc2)cc1OC
InChIKey: KHXXUSRIAHCSJE-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human NCI-H716 cells assessed as increase in cAMP level after 40 mins by mass spectrometric method
Measurement: EC50 = 36800 nM (pChEMBL 4.429999828338623)
Descriptors: MW 702.78, ALogP 5.34, HBA 9, HBD 5, PSA 164.58, QED 0.04
Compound (SMILES): COc1ccc2c(c1)OCC(C(=O)c1cc(O)ccc1O)=C2
InChIKey: LANYTPAEUOCILT-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GAL4-DBD fused human FXR LBD expressed in HEK293T cells assessed as inhibition of CDCA-induced receptor activation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 298.29, ALogP 2.77, HBA 5, HBD 2, PSA 75.99, QED 0.67
Compound (SMILES): Cc1cc(=O)oc2c(OS(=O)(=O)c3ccc(Cl)cc3)c(OS(=O)(=O)c3ccc(Cl)cc3)ccc12
InChIKey: DUHKPKLWHGIILX-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of human TNAP using CDP-star as substrate pretreated for 10 mins followed by substrate addition measured after 10 mins by spectrophotometric method
Measurement: IC50 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 541.39, ALogP 4.94, HBA 8, HBD 0, PSA 116.95, QED 0.25
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: HRFIIVMIIWWLKA-DFHRCILLSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 1064.25
Compound (SMILES): CN(C/C=C/c1ccc(C(F)(F)F)cc1)Cc1ccc2c(c1)OCCC2.Cl
InChIKey: QKZWHYJLEFURLZ-VEELZWTKSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric analysis
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 361.41, ALogP 5.18, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccc(O)cc1)n2CCN1CCOCC1
InChIKey: IHMAXOIAPQRYDN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 446.55, ALogP 4.13, HBA 7, HBD 1, PSA 76.55, QED 0.46
Compound (SMILES): Brc1cccc(CSc2ncnc3[nH]cnc23)c1
InChIKey: BROQYWHAFNQVOM-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human CDC7/Dbf4 expressed in baculovirus infected Sf9 insect cells assessed as inhibition of fluorescein labelled substrate phosphorylation in presence of ATP measured after 60 mins by TR-FRET assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 321.2, ALogP 3.41, HBA 4, HBD 1, PSA 54.46, QED 0.59
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: NBSZEMZQYUOAGB-BETGVLFBSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 977.22, ALogP -0.77, HBA 13, HBD 10, PSA 330.42, QED 0.09
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3ccccc3)cc2C(F)F)n1
InChIKey: DEZVZYSURIQVNF-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and in absence of EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 321.31, ALogP 3.63, HBA 5, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): CCCc1nc2cc(-c3ccc(O)cc3)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: KNHPDFZTWMICKD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of Gal4 fused human PPARgamma LBD expressed in African green monkey COS7 cells after 42 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 462.55, ALogP 6.77, HBA 4, HBD 2, PSA 75.35, QED 0.28
Compound (SMILES): CCn1c2c(c(=O)[nH]c1=O)C(c1ccccc1)C1=C(COC1=O)N2
InChIKey: WMTVHKOJALQDKD-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Inhibition of BI-BODIPY binding to BRDT bromodomain 1 (29 to 134 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence anisotropy assay
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 325.32, ALogP 0.92, HBA 6, HBD 2, PSA 93.19, QED 0.8
Compound (SMILES): CCOc1cc(CN2CC3(CC(N4CCC(C)(C(=O)O)CC4)=NO3)C2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: DTXZCJGBZLDJAZ-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O08858
Assay: Antagonist activity at mouse SSTR5 expressed in CHO cells assessed as inhibition of SST14-induced forskolin-stimulated intracellular cAMP level incubated for 15 mins followed by forskolin stimulation for 30 mins by HTRF assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 525.62, ALogP 4.77, HBA 7, HBD 1, PSA 83.83, QED 0.53
Compound (SMILES): Cn1c(CNc2ccc(C(=N)N)cc2F)nc2cc(C(=O)N(CCC(=O)O)c3cc(F)cc(F)c3)ccc21
InChIKey: HLFCCGKNPZDTRG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin preincubated for 10 mins followed by Ac-FVR-AMC substrate addition measured every 20s for 10 mins by fluorescence assay
Measurement: IC50 = 1.18 nM (pChEMBL 8.930000305175781)
Descriptors: MW 524.5, ALogP 4.01, HBA 6, HBD 4, PSA 137.33, QED 0.19
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCC(=O)N2)CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C/C=C\C[C@@H](C(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: BMHLIYLAFZGSSP-BHWHDRDASA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-[Nle75, Tyr77] Pyr1-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes after 1 hr by gamma-counting method
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 1705.97
Compound (SMILES): Cc1cc2[nH]cc(C3CC(=O)NC3=O)c2cc1F
InChIKey: BIDIWOFQPXOIQV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO-1 using L-Trp as substrate after 15 mins by PDMAB-based assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 246.24, ALogP 1.75, HBA 2, HBD 2, PSA 61.96, QED 0.75
Compound (SMILES): CCCN(CCC)CCc1ccccc1O
InChIKey: SPVQYHCKYXBTNQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A receptor (unknown origin)
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 221.34, ALogP 3.06, HBA 2, HBD 1, PSA 23.47, QED 0.76
Compound (SMILES): O=C(O)C(CC(=O)C1(S)Cc2ccccc2C1)Cc1ccc(Br)cc1
InChIKey: SDLXIQOVPDXHPJ-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of recombinant human neprilysin using Suc-Ala-Ala-Phe-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 419.34, ALogP 4.12, HBA 3, HBD 2, PSA 54.37, QED 0.69
Compound (SMILES): FC(F)(F)c1cc(NC(=S)Nc2ccc3ncnc(Nc4cccc(Br)c4)c3c2)ccc1Cl
InChIKey: ZTEQQTVKOKPSAM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant N-terminal GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus infected Sf9 insect cells using KHKKLAEGSAYEEV as substrate after 30 mins in presence of gamma-[32P]ATP by densitometry
Measurement: IC50 > 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 552.81, ALogP 7.62, HBA 4, HBD 3, PSA 61.87, QED 0.23
Compound (SMILES): OCc1nnc(-c2ccc(N3CCC(c4ccc(C(F)(F)F)cc4)(C(F)(F)F)CC3)nn2)s1
InChIKey: LMDQANTXMJXMOC-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Displacement of (5-(6-(10H-spiro(1-benzofuran-3,30-pyrrolidin)-10-yl)pyridazin-3-yl)-1,2,4-oxadiazol-3-yl)[3H2]methanol from SCD1 in human liver microsomes after 120 mins TopCount liquid scintillation counting method
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 489.45, ALogP 4.61, HBA 7, HBD 1, PSA 75.03, QED 0.54
Compound (SMILES): COC(=O)c1ccc(/C=C/CN(C)Cc2ccc3c(c2)CCO3)cc1.Cl
InChIKey: WSIJBSQLYQPXFN-BJILWQEISA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric analysis
Measurement: IC50 = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 337.42, ALogP 3.55, HBA 4, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): Fc1ccc(C(OCCN2CCN(c3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: UIJUWLVWGZVFNM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-5-hydroxytryptamine reuptake in human SERT expressed in HEK293 cells by microbeta liquid scintillation counting method
Measurement: IC50 = 1906 nM (pChEMBL 5.71999979019165)
Descriptors: MW 408.49, ALogP 4.89, HBA 3, HBD 0, PSA 15.71, QED 0.55
Compound (SMILES): CCn1c(C(=O)Nc2cccc(C(F)(F)F)c2)ccc1C(CC)(CC)c1ccc(OCCC(O)(CC)CC)c(C)c1
InChIKey: XGRHTEUTXYPXND-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR in human HL60 cells assessed as induction of cell differentiation after 96 hrs by NBT assay
Measurement: EC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 572.71, ALogP 8.51, HBA 4, HBD 2, PSA 63.49, QED 0.22
Compound (SMILES): COc1ccc(F)cc1C1CC1CNCc1ccccc1C(N)=O.Cl
InChIKey: LNVGCSONTIIPNA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5-HT2B receptor expressed in Flp-IN HEK293 cells assessed as induction of calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 328.39, ALogP 2.83, HBA 3, HBD 2, PSA 64.35, QED 0.82
Compound (SMILES): CCCCCCCCCCCCNc1ccnc(NCCN(C)C)n1
InChIKey: WTFJNTNHMJJVIH-UHFFFAOYSA-N
Target: Dynamin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50570
Assay: Inhibition of dynamin 2 in human U2OS cells assessed as reduction in clathrin-mediated endocytosis by measuring transferrin-A594 uptake preincubated for 30 mins followed by Tfn-A594 addition for 8 mins by DAPI staining based HTS assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 349.57, ALogP 4.78, HBA 5, HBD 2, PSA 53.08, QED 0.42
Compound (SMILES): COC(=O)[C@]12CC[C@@H](NC(C)=O)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: YFRGPCLZSSLMDA-PNQQEPAJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Competitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured every 1 min for 30 mins by Dixon plot method
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 529.76, ALogP 6.06, HBA 5, HBD 1, PSA 81.7, QED 0.45
Compound (SMILES): COc1cc(Nc2cc(C)nc3nc(SCc4ccccc4)nn23)cc(OC)c1OC
InChIKey: MXFUBYYPVLNDIC-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 (157 to 852 residues) expressed in Escherichia coli BL21(DE3) using H3K4me2 as substrate preincubated for 1 hr followed by substrate addition by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.53, ALogP 4.49, HBA 9, HBD 1, PSA 82.8, QED 0.4
Compound (SMILES): CCCCCCCCCCC(=O)NC1CCN(C(=O)C2Sc3ccccc3N(CC)C2=O)CC1
InChIKey: SRVAPYGYOFGJSE-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 = 45900 nM (pChEMBL 4.340000152587891)
Descriptors: MW 487.71, ALogP 5.15, HBA 4, HBD 1, PSA 69.72, QED 0.33
Compound (SMILES): O=C1Nc2cc(F)c(C(=O)N[C@H](CO)c3ccccc3)cc2/C1=C/c1ccc[nH]1
InChIKey: HNIZTLUFJRVMRW-SIBGDRKGSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin) using substrate S2 after 60 mins by HTRF assay
Measurement: IC50 = 718 nM (pChEMBL 6.139999866485596)
Descriptors: MW 391.4, ALogP 3.11, HBA 3, HBD 4, PSA 94.22, QED 0.5
Compound (SMILES): CN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2Cc3[nH]c4ccccc4c3CN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(N)=O
InChIKey: JANIBDQKPPXRMU-LLEZEORVSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]SDF-1alpha from ACKR3 (unknown origin) expressed in CHO cells after 1 hr by scintillation counting method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 886.03, ALogP 1.77, HBA 8, HBD 10, PSA 280.96, QED 0.05
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccoc4)CC[C@@]4(O)[C@@H](C2)N(C(=O)c2ccc(C)cc2)CC[C@]314
InChIKey: JZBIIZUKJFXAPU-PZXNYLMJSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular calcium level preincubated for 15 mins followed by orexin A addition by Fura-2-AM dye based fluorescence assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 554.64, ALogP 4.13, HBA 6, HBD 1, PSA 92.45, QED 0.48
Compound (SMILES): Cc1cc(OCCCn2ccc3ccc(OCc4cccc(C(=O)O)c4)cc32)cc(C)c1Cl
InChIKey: WYAHBTJBOXJLSZ-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 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 463.96, ALogP 6.66, HBA 4, HBD 1, PSA 60.69, QED 0.28
Compound (SMILES): Nc1ncc(-c2cn3c4c(nc3c(N3CCOCC3)n2)CN(CC2CC2)CC4)cn1
InChIKey: ZWIZIGWXWRJUPU-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full-length human p110alpha (1 to 1068 end residues)/N-terminal GST-tagged p85alpha (1 to 724 end residues) expressed in baculovirus expression system
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 406.49, ALogP 1.37, HBA 9, HBD 1, PSA 97.7, QED 0.69
Compound (SMILES): Cc1nnc([C@H]2[C@H](c3cccc(Cl)c3F)[C@]3(C(=O)Nc4cc(Cl)ccc43)C3(CCCCC3)N2C)s1
InChIKey: WTORRTZLJDUDIQ-UNIVCBNLSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of FAM-tagged p53-based PMDM6-F peptide binding to human recombinant His-tagged MDM2 (1 to 118 residues) after 30 mins by fluorescence polarization assay
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 531.48, ALogP 6.66, HBA 5, HBD 1, PSA 58.12, QED 0.4
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](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@@H](N)Cc2cnc[nH]2)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)C(C)C
InChIKey: NCBWSPITXWVPMW-DQURJSKKSA-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 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 3375.75
Compound (SMILES): N[C@H]1C[C@H](Oc2ccc3ncc(-c4ccc5cnccc5c4)n3n2)C1
InChIKey: ZMKWRVSEWQLUIX-WKILWMFISA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of full length GST-tagged recombinant human MNK1 expressed in insect cells using Ac-TATKSGSTTKNR-NH2 as substrate preincubated for 5 mins followed by ATP addition measured after 40 mins by ADP-Glo assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 331.38, ALogP 2.81, HBA 6, HBD 1, PSA 78.33, QED 0.62
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Cc1cc[n+](Cc3cccc(C)c3)cc1C(C)=O)C2.[Br-]
InChIKey: CMZUENJDZHYXOB-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's spectrophotometric method
Measurement: IC50 = 5990 nM (pChEMBL 5.21999979019165)
Descriptors: MW 430.52, ALogP 4.15, HBA 4, HBD 0, PSA 56.48, QED 0.42
Compound (SMILES): Cc1cc(C#N)cc(C)c1-c1cccc2ncnn12
InChIKey: RKMWDUWATTXHKI-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 248.29, ALogP 2.88, HBA 4, HBD 0, PSA 53.98, QED 0.66
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nc(OC)cc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: QBQSCGMDSJFWBF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant cytoplasmic GST-tagged EGFR T790M/L858R double mutant (668 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 15 mins followed by substrate addition measured after 60 mins by FRET-based Z'-Lyte assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 529.65, ALogP 4.52, HBA 9, HBD 2, PSA 96.78, QED 0.27
Compound (SMILES): COc1ccccc1Cn1cnc2sc3c(c2c1=O)CCC(NCc1ccccc1)C3
InChIKey: VYKMMBSVMPSIDP-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 end residues) expressed in Escherichia coli using p53 derived (379 to 382 residues) fluorogenic peptide substrate RHKK(Ac)-AMC preincubated for 10 mins followed by substrate addition in presence of NAD+ by fluorescence assay
Measurement: IC50 = 10420 nM (pChEMBL 4.980000019073486)
Descriptors: MW 431.56, ALogP 4.16, HBA 6, HBD 1, PSA 56.15, QED 0.5
Compound (SMILES): Nc1nc(-c2ccccc2)cn2c(=O)n(-c3ccccc3O)nc12
InChIKey: GBJLMOJQOUXIFR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine receptor A3 expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 1558 nM (pChEMBL 5.809999942779541)
Descriptors: MW 319.32, ALogP 1.83, HBA 7, HBD 2, PSA 98.44, QED 0.59
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(Br)cc3)CC2)nc2ccsc12
InChIKey: VIULUNHNQXRPLD-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase L100I mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 58.2 nM (pChEMBL 7.239999771118164)
Descriptors: MW 574.55, ALogP 7.48, HBA 7, HBD 1, PSA 74.07, QED 0.23
Compound (SMILES): O=C1CCc2ccc(OCCCCCCN3CCCC3)cc2N1
InChIKey: BSHSBTXLSUVNJQ-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 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 316.45, ALogP 3.61, HBA 3, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): Cc1c(C(=O)Nc2ccc(F)nc2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OS(=O)(=O)CCC(F)(F)F)cc1
InChIKey: WRSSXOPJBFVYSI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in beta-galactosidase expressing CHOK1 cell membranes after 60 mins by scintillation spectrometry
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 617.41, ALogP 6.6, HBA 7, HBD 1, PSA 103.18, QED 0.14
Compound (SMILES): O=C(/C=C(\CO)c1ccccc1)c1ccccc1
InChIKey: YSDMFFBPTVKIEB-RVDMUPIBSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human full length C-terminal His-tagged HDAC2 expressed in baculovirus infected Sf9 insect cells after 1 hr in presence of acetylated lysine substrate by fluorescence assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 238.29, ALogP 2.95, HBA 2, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccccc3C(=O)N[C@@H](CCCCN)C(=O)N(CCC(=O)N[C@@H](CCCCN)C(=O)N(CCC(N)=O)Cc3ccccc3)Cc3ccccc3)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: TVBGXDYGBIJFFI-XWQGWOARSA-O
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Antagonist activity at FPR2 in human peripheral blood polymorphonuclear neutrophils assessed as inhibition of WKYMVM-peptide induced ROS production preincubated for 5 mins followed WKYMVM-peptide stimulation by isoluminol/HRP-based chemiluminescence assay
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 1021.34
Compound (SMILES): NC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3cc(NC(=O)C4CC4)c(F)cc3F)cc1CC2
InChIKey: DJWZGMHVBCBCRN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK (unknown origin) by ELISA
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 461.47, ALogP 4.49, HBA 4, HBD 3, PSA 101.29, QED 0.52
Compound (SMILES): NC(=O)n1cc(NC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2F)c2ccccc21
InChIKey: ABCCEOMCSDAAKH-LQAWEQHXSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of recombinant human complement factor D catalytic domain using Z-Lys-thiobenzylester as substrate preincubated for 1 hr followed by substrate addition by 2,4-dinitrobenzenesulfonyl-2,7-desmethyl-fluorecein probe based spectrofluorimetric assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 505.43, ALogP 4.24, HBA 5, HBD 3, PSA 118.69, QED 0.46
Compound (SMILES): COc1cc(/C=C2\CCn3c2nc2cc(NCCCN(C)C)c(F)cc2c3=O)cc(OC)c1OC
InChIKey: QDKPXHCUBAYHBF-GZTJUZNOSA-N
Target: Nucleoside diphosphate kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P22392
Assay: Binding affinity to N-terminal NT-647-NHS labeled NM23-H2 (unknown origin) after 30 mins by MST analysis
Measurement: Kd = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 482.56, ALogP 3.87, HBA 8, HBD 1, PSA 77.85, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc1
InChIKey: JDOHUDBLGARBIY-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1 assessed as reduction in activation of [2,4,6,7-3H]-E1 substrate to E2 after 10 mins in presence of NADH by RP-HPLC method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 395.41, ALogP 3.28, HBA 5, HBD 2, PSA 97.46, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cncc(N2CCOCC2)c1
InChIKey: JEQXEBGQZXOOGK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR (unknown origin) using poly (Glu, Tyr) 4:1 after 60 mins by ELISA method
Measurement: IC50 = 89.9 nM (pChEMBL 7.050000190734863)
Descriptors: MW 577.65, ALogP 4.64, HBA 6, HBD 1, PSA 60.94, QED 0.45
Compound (SMILES): N#Cc1ccc(Nc2nccc(OCc3ccc(Br)cc3)n2)cc1
InChIKey: AYPRMFWUBUDINJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase E138K mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect measured at 5 days post infection by MTT assay
Measurement: EC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 381.23, ALogP 4.43, HBA 5, HBD 1, PSA 70.83, QED 0.71
Compound (SMILES): CCCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OCc1cc(C(=O)O)oc1C
InChIKey: PJYFYMFUBQILON-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 by ADP-Glo luminescence assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 418.45, ALogP 5.59, HBA 5, HBD 1, PSA 89.88, QED 0.39
Compound (SMILES): CC(=O)N[C@@H](Cc1csc2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HUEGLXHQBOKBRC-MBEDZMRZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells assessed as induction of cAMP accumulation after 2 hrs by alpha screen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 838.77, ALogP 2.24, HBA 7, HBD 8, PSA 221.39, QED 0.03
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: UBRPLFUVFSSORR-UKILVPOCSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant TACE catalytic domain (unknown origin) using Abz-LAQAVRSSSR-Dpa as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by FRET assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 570.67, ALogP 3.53, HBA 8, HBD 3, PSA 147.16, QED 0.29
Compound (SMILES): FC1(F)CCC(NC/C=C/CN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)CC1
InChIKey: UOJYAHYPXYXUMQ-FITNPZAZSA-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 = 82.1 nM (pChEMBL 7.090000152587891)
Descriptors: MW 480.65, ALogP 5.2, HBA 4, HBD 2, PSA 40.19, QED 0.51
Compound (SMILES): CC1(C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)C2)COC1
InChIKey: AHBFBRPGNOVEBK-LJQANCHMSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Reversible inhibition of recombinant full length BTK (unknown origin) baculovirus infected Sf9 cells using biotinylated EQEDEPEGDYFEWLE-NH2 peptide as substrate preincubated for 60 mins followed by substrate addition and measured after 120 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 579.58, ALogP 4.39, HBA 8, HBD 2, PSA 127.74, QED 0.36
Compound (SMILES): C(#Cc1ccccn1)c1ccc(C#Cc2ccccn2)cc1
InChIKey: LRUNHYLVQLYHCI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat N-terminal HA-tagged mGlu5 receptor expressed in HEK293 cells co-expressing N-terminal HA-tagged EAAC1 assessed as inhibition of quisqualate-induced inositol phosphate accumulation after 30 mins by HTRF assay
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 280.33, ALogP 3.28, HBA 2, HBD 0, PSA 25.78, QED 0.59
Compound (SMILES): Cc1cccc(F)c1CN1C[C@H](c2ccc(N3CCC(N4CCOCC4)CC3)cc2)[C@@H](N(C)C)C1
InChIKey: DUGKVMABTRNHPL-PXJZQJOASA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of pyrrolidine inhibitor-based oregon-green probe binding to GST-tagged EED (unknown origin) after 1 hr by assay explorer integrated LanthaScreen TR-FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 480.67, ALogP 3.96, HBA 5, HBD 0, PSA 22.19, QED 0.62
Compound (SMILES): COc1cc(C(=O)OCC(COC(=O)c2cc(Br)c(OC)c(OC)c2)OC(=O)c2cc(Br)c(OC)c(OC)c2)cc(Br)c1OC
InChIKey: HVUBDURFEIWSRC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B (unknown origin) using p-NPP as substrate after 30 mins by UV-spectroscopic analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 821.26, ALogP 6.27, HBA 12, HBD 0, PSA 134.28, QED 0.13