lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1c(-c2ccc(Br)cc2)noc1C
InChIKey: IYDRYGWSROLZSY-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR-1 in human Caco-2 cells after 30 mins by calcein-AM dye based fluorescence assay
Measurement: IC50 = 3096 nM (pChEMBL 5.510000228881836)
Descriptors: MW 489.37, ALogP 4.77, HBA 7, HBD 1, PSA 90.66, QED 0.58
Compound (SMILES): CS(=O)(=O)N1CCC[C@H](c2csc(-c3cc(N4CCNCC4)ccc3NC(=O)c3ncc[nH]3)n2)C1
InChIKey: GHWNTRWSUYAOCV-INIZCTEOSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 515.67, ALogP 2.33, HBA 8, HBD 3, PSA 123.32, QED 0.46
Compound (SMILES): COCC1=C(C(=O)NCCCN2CCC(C#N)(c3ccc(F)cc3)CC2)[C@@H](c2ccc(F)cc2)NCN1
InChIKey: JBMYXXQEQFJVKD-AREMUKBSSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]L-762,459 from recombinant human alpha1a adrenergic receptor expressed in mammalian cells measured after 1 hr
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 509.6, ALogP 3.12, HBA 6, HBD 3, PSA 89.42, QED 0.45
Compound (SMILES): CC(C)OP(=O)(OC(C)C)C(=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)P(=O)(OC(C)C)OC(C)C
InChIKey: LVPCHGWFRQEQPE-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Induction of degradation of Flag-tagged human HMGCR-dCat-ELuc membrane domain (1 to 499 residues) expressed in HEK293 cells assessed as reduction in HMGCR-dCat-Eluc protein level after 4 hrs by luciferase reporter assay
Measurement: EC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 560.65, ALogP 9.37, HBA 7, HBD 1, PSA 91.29, QED 0.27
Compound (SMILES): CCN(Cc1ccccc1)C(=O)COc1ccc(C)cc1
InChIKey: PFPBSHOYGSNFCA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at human TRPM8 expressed in HEK293 cells assessed as increase in intracellular calcium level after 15 mins by Fluo-3-AM dye-based fluorescence assay
Measurement: EC50 = 1876 nM (pChEMBL 5.730000019073486)
Descriptors: MW 283.37, ALogP 3.42, HBA 2, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N2)C(=O)CCSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: BPEARLUWKKDPJB-UGPGGNGJSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measured every min for 30 mins
Measurement: Ki = 29.4 nM (pChEMBL 7.53000020980835)
Descriptors: MW 2132.59
Compound (SMILES): CC#CCN1C(=O)c2ccccc2S1(=O)=O
InChIKey: ZWEJQPAQWAVDQT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 assessed as reduction in CO2 hydration preincubated for 10 mins measured for 5 to 10 secs by stopped flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 235.26, ALogP 0.85, HBA 3, HBD 0, PSA 54.45, QED 0.68
Compound (SMILES): N#Cc1cnn2c(NC3CC3)cc(N3CCCC3)nc12
InChIKey: JWYCHNCHZZSHLX-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of SMRT2 H1426W mutant peptide binding to N-terminal His6-tagged human BCL6 BTB domain C8Q/C67R/C84N mutant expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by SMRT2 H1426W mutant peptide addition measured after 60 mins by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 268.32, ALogP 1.78, HBA 6, HBD 1, PSA 69.25, QED 0.92
Compound (SMILES): CCc1ccc(Nc2ncnc3cc(NC(=O)CCCCCCC(=O)NO)sc23)cc1
InChIKey: MEOHMFSQMVKOCD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human GST fused His6-tagged HDAC1 expressed in baculovirus infected High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate measured after 24 hrs
Measurement: IC50 = 257.88 nM (pChEMBL 6.590000152587891)
Descriptors: MW 441.56, ALogP 4.78, HBA 7, HBD 4, PSA 116.24, QED 0.19
Compound (SMILES): CN(CCc1ccccc1)C1CCN(c2nc(N)n[nH]2)CC1
InChIKey: IHAYYZJTSWAPGW-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Mus musculus
UniProt: Q91XA9
Assay: Inhibition of mouse recombinant full length C-terminal His-tagged acidic mammalian chitinase expressed in CHO-K1 cells using 4-methylumbelliferyl-beta-D-N,N'-diacetylchitobioside hydrate as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 300.41, ALogP 1.53, HBA 5, HBD 2, PSA 74.07, QED 0.88
Compound (SMILES): CCOc1cc(CN2CC3(CC(c4ccccc4)=NO3)C2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: BTIWEAYDLVNWBP-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at human 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 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 460.55, ALogP 5.67, HBA 5, HBD 0, PSA 43.29, QED 0.43
Compound (SMILES): CC(=O)N(C1CCCCC1)C1C(=O)c2ccccc2C(=O)C1Cl
InChIKey: VDOKAQOMCGUTCR-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of recombinant human SPHK1 using sphingosine as substrate by ADP-Quest assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 333.82, ALogP 3.22, HBA 3, HBD 0, PSA 54.45, QED 0.78
Compound (SMILES): CCCCNc1nc(N)nc(C)c1CCC(C)(C)O
InChIKey: TZJBKIJLWHSIJX-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells co-expressing secreted alkaline phosphatase assessed as induction of NF-kappaB/AP-1 promoter activity by measuring increase in secreted alkaline phosphatase level by spectrophotometric method
Measurement: EC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 266.39, ALogP 2.28, HBA 5, HBD 3, PSA 84.06, QED 0.66
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)CCCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c(Cl)[nH]1
InChIKey: CJIVAZBZHIPZBT-BESKYLIDSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human Factor XIa using S-2366 as chromogenic substrate after 60 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 624.49, ALogP 5.31, HBA 9, HBD 4, PSA 168.81, QED 0.22
Compound (SMILES): CCCn1c(OC2CCN(C)C2)nc2nc(C3CCCC3)[nH]c2c1=O
InChIKey: VYJIFKCXNFHZAD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 345.45, ALogP 2.27, HBA 6, HBD 1, PSA 76.04, QED 0.9
Compound (SMILES): CC1(C)Oc2cc(C#Cc3ccccc3Cl)ccc2-c2nc(-c3c(F)cccc3Cl)[nH]c21
InChIKey: NCLWMDJNCCZWTN-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES-1 expressed in CHO cells assessed as reduction in PGE2 formation using PGH2 a substrate preincubated for 10 mins followed by substrate addition measured after 1 min
Measurement: IC50 = 64.68 nM (pChEMBL 7.190000057220459)
Descriptors: MW 463.34, ALogP 7.22, HBA 2, HBD 1, PSA 37.91, QED 0.3
Compound (SMILES): C[C@H](CCC(=O)N[C@@H]1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)C1)[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: ZEXNABOXYLWWLJ-WGEHOESMSA-N
Target: Autotaxin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64610
Assay: Inhibition of rat ATX lysoPLD activity using LPC as substrate assessed as reduction in choline release measured after 60 mins by HVA fluorescence based analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 663.73, ALogP 7.23, HBA 5, HBD 3, PSA 99.1, QED 0.29
Compound (SMILES): CCn1cnc(NC(=O)c2cscn2)c1
InChIKey: XMNBQOOFLNXBCD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin) using biotin-MBP as substrate after 20 mins by TR-FRET assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 222.27, ALogP 1.61, HBA 5, HBD 1, PSA 59.81, QED 0.86
Compound (SMILES): C/C=C/C(=O)Nc1cccc(CNc2c(C(N)=O)cnn3cccc23)c1
InChIKey: RYYSIWTYQJZYCT-GORDUTHDSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged JAK1 (unknown origin) using fluoresceinated peptide as substrate after 3 hrs by caliper assay
Measurement: IC50 = 1422 nM (pChEMBL 5.849999904632568)
Descriptors: MW 349.39, ALogP 2.56, HBA 5, HBD 3, PSA 101.52, QED 0.6
Compound (SMILES): Cc1nnc2sc(C(=O)NC3CN(c4nc5cccnc5s4)C3)c(N)c2c1C
InChIKey: CDCFGVTZBFXAIW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 411.52, ALogP 2.51, HBA 9, HBD 2, PSA 109.92, QED 0.53
Compound (SMILES): Cc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4C5CCC4CN(c4ncc(CO)cn4)C5)cn3)n2)s1
InChIKey: FPLUNKNUQGGPTQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at recombinant human TRPV4 expressed in CHOK1 cells assessed as inhibition of 4alphaPDD-induced activation pretreated for 5 mins followed by 4alphaPDD stimulation measured for 5 mins by FLIPR assay
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 534.67, ALogP 3.8, HBA 11, HBD 2, PSA 120.26, QED 0.38
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2F
InChIKey: KBBXDMBHEZSWNU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5-HT1A receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.48, ALogP 4.06, HBA 6, HBD 0, PSA 64.16, QED 0.63
Compound (SMILES): CC(C)(C)c1ccc(N2CCc3cc(O)ccc3C2(C)c2ccc(/C=C/C(=O)O)cc2)cc1
InChIKey: DNJHIEQISISZNI-FRKPEAEDSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in human MCF7 cells assessed as inhibition of estrogen-induced transcription preincubated overnight followed by estrogen addition measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 441.57, ALogP 6.11, HBA 3, HBD 2, PSA 60.77, QED 0.48
Compound (SMILES): COC1(c2ccccc2)CCN(c2ccc(-c3nc(CO)no3)nn2)CC1
InChIKey: IKHWXCNTLZSWJF-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 367.41, ALogP 2.16, HBA 8, HBD 1, PSA 97.4, QED 0.73
Compound (SMILES): CC(C)(C)c1ccc(-c2ccc(Oc3cccc(COc4ccccc4CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O)c3)cc2)cc1
InChIKey: IPXGODNJNPMBPZ-UMSFTDKQSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/chimeric Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr
Measurement: EC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 705.74, ALogP 7.43, HBA 9, HBD 3, PSA 163.84, QED 0.05
Compound (SMILES): C=CC(=O)N1CCC[C@@H](Nc2ncnc3[nH]ccc23)C1
InChIKey: HYXRTRZBBNXEJX-SNVBAGLBSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 in human PBMC assessed as inhibition of IL-15 induced STAT5 phosphorylation preincubated for 75 mins followed by IL-15 addition and measured after 15 mins by Alexa Fluor 647 staining based flow cytometry
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 271.32, ALogP 1.55, HBA 4, HBD 2, PSA 73.91, QED 0.83
Compound (SMILES): CCNC(=O)NCCc1cccc2ccc(OC)nc12
InChIKey: DABHKXUHVABBHL-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in HEK or CHO cell membranes after 120 mins
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 273.34, ALogP 2.1, HBA 3, HBD 2, PSA 63.25, QED 0.88
Compound (SMILES): C[C@@H](Oc1cc(-c2cnc3cc(OC4CCN(C)CC4)ccn23)ccc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: OZQBPQVARIELDX-GOSISDBHSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of N-terminal His6-tagged full-length recombinant human NEK2 expressed in baculovirus infected sf21 cells using biotin labelled-STK-3 substrate measured after 60 mins by HTRF assay
Measurement: IC50 = 591 nM (pChEMBL 6.230000019073486)
Descriptors: MW 538.57, ALogP 5.73, HBA 6, HBD 1, PSA 82.09, QED 0.32
Compound (SMILES): COc1nc(C(C)(C)C)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: IUVDCUGJQGZKBQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin induced calcium influx pretreated for 6 mins followed by capsaicin addition by Fluo-4/Pluronic F127 probe based FLIPR method
Measurement: Ki = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 437.54, ALogP 3.32, HBA 5, HBD 2, PSA 97.39, QED 0.69
Compound (SMILES): CN1CCN(c2cccc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)c2)CC1
InChIKey: BDHYDEGCUXXVCD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate incubated for 3 hrs by ADP-Glo assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 458.57, ALogP 2.95, HBA 9, HBD 1, PSA 89.74, QED 0.5
Compound (SMILES): COc1cccc(-c2cccc3ncnn23)c1
InChIKey: ORWDHQYUZWGBES-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 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 225.25, ALogP 2.4, HBA 4, HBD 0, PSA 39.42, QED 0.67
Compound (SMILES): COc1ccc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc1Cl
InChIKey: DLLRURWSLAEFFE-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 380.8, ALogP 5.29, HBA 4, HBD 1, PSA 46.53, QED 0.63
Compound (SMILES): COC(=O)CCCCN1C(=O)[C@H](C(C)C)N=C(c2ccccc2)c2ccccc21
InChIKey: HMMNTFZFLXHAFY-QFIPXVFZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human KDAC1 using substrate A after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.5, ALogP 4.24, HBA 4, HBD 0, PSA 58.97, QED 0.52
Compound (SMILES): CN(C)CCCCNC(=O)c1ccc2nnc3c(c2c1)C(=O)c1ccccc1-3
InChIKey: UAIDUFWAYCKJAS-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2alpha-mediated kinetoplast DNA decatenation after 60 mins by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 = 7080 nM (pChEMBL 5.150000095367432)
Descriptors: MW 374.44, ALogP 2.91, HBA 5, HBD 1, PSA 75.19, QED 0.53
Compound (SMILES): COc1cccc(NCc2nc(-c3ccncc3)n[nH]2)c1
InChIKey: DXXLHEZKXIIHMT-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 281.32, ALogP 2.49, HBA 5, HBD 2, PSA 75.72, QED 0.75
Compound (SMILES): COCCOc1ccc2oc(-c3cc4cccn4cn3)c/c(=N\O)c2c1
InChIKey: UAPQZSLRWRGQMX-LTGZKZEYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of recombinant human mGlu4 receptor expressed in HEK293 cells co-expressing Gi/Gq assessed as increase in glutamate-induced calcium flux preincubated for 10 mins followed by glutamate addition measured for 3 mins by Fluo4-AM dye based fluorescence assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 351.36, ALogP 3.06, HBA 7, HBD 1, PSA 81.49, QED 0.34
Compound (SMILES): C[C@@H](N[C@H]1CCN(c2ccc(C(=O)NCC[N+](C)(C)C)cc2)C1)c1cccc2ccccc12.[Cl-]
InChIKey: JWLBIIUYZPUQIT-WKDBURHASA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Agonist activity at human CaSR expressed in HEK293 cells assessed as increase in intracellular calcium mobilization by fluo-4AM dye based FLIPR assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 445.63, ALogP 4.21, HBA 3, HBD 2, PSA 44.37, QED 0.51
Compound (SMILES): NC(=O)c1cccc(C2C[C@H]3CC[C@H](C2)N3CC(=O)C2CCCCC2)c1
InChIKey: GQBVAINCXLEUTG-WOJBJXKFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DPN from recombinant human mu opioid receptor expressed in CHOK1 cell membranes
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 354.49, ALogP 3.65, HBA 3, HBD 1, PSA 63.4, QED 0.88
Compound (SMILES): C[C@H](Nc1cc(N)nc(N)n1)c1nc2cccc(Cl)c2c(=O)n1-c1cc[nH]n1
InChIKey: GGVRHHQKUVZGLQ-QMMMGPOBSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full length PI3K p110alpha/p85 alpha using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.83, ALogP 1.89, HBA 9, HBD 4, PSA 153.42, QED 0.41
Compound (SMILES): O=C(Cn1cccc(NCc2ccc(CNc3cccn(CC(=O)NCc4ccc(Cl)c(Cl)c4)c3=O)s2)c1=O)NCc1ccc(Cl)c(Cl)c1
InChIKey: OFJVAMOTOQYNLF-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09812
Assay: Inhibition of rat muscle glycogen phosphorylase A assessed as release of inorganic phosphate from glucose-1- phosphate in presence of glycogen after 30 mins by malachite green based assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 760.53, ALogP 6.54, HBA 9, HBD 4, PSA 126.26, QED 0.1
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CC[C@@H]2[C@@H](CCc3nnc(-c4ccccn4)n32)C1)Cc1cc(F)c(F)cc1F
InChIKey: VDUODBWXZMZYBX-ASAHSLQZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP-4 expressed in HEK293 cells using H-Gly-Pro-AMC as substrate measured over 15 mins by fluorescence analysis
Measurement: IC50 = 43.4 nM (pChEMBL 7.360000133514404)
Descriptors: MW 470.5, ALogP 3.05, HBA 6, HBD 1, PSA 89.93, QED 0.58
Compound (SMILES): Cc1cc([C@H]2CN(Cc3c(C)cccc3F)C[C@@H]2N(C)C)ccc1C(=O)N1CCN(C(=O)C2CC2)CC1
InChIKey: LFHBLYTZVTYRJT-IAPPQJPRSA-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 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 506.67, ALogP 3.67, HBA 4, HBD 0, PSA 47.1, QED 0.6
Compound (SMILES): c1ccc(CNCCCCN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)cc1
InChIKey: MWUZFFWTKOGEKF-WDYNHAJCSA-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 = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 454.66, ALogP 5.05, HBA 4, HBD 2, PSA 40.19, QED 0.42
Compound (SMILES): O=C1NN(c2ccccc2)C(=O)/C1=C/C=C/c1ccccc1Cl
InChIKey: VVZJFICTTKPNCK-KVDBUQHUSA-N
Target: Dedicator of cytokinesis protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92608
Assay: Inhibition of GST-fused Rac1 (unknown origin) binding to recombinant N-terminal trigger factor/C-terminal SBP-tagged DOCK2 DHR-2 binding domain (unknown origin) expressed in mammalian cells assessed as reduction in Rac GEF activity pretreated for 1 hr followed by GST-fused Rac1 addition after 1 hr by ELISA
Measurement: IC50 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 324.77, ALogP 3.36, HBA 2, HBD 1, PSA 49.41, QED 0.69
Compound (SMILES): COC(=O)c1cc2ccc(C(C)C)cc2[nH]1
InChIKey: JWTJTTYFNHSPNN-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-III (SINGLE PROTEIN), Homo sapiens
UniProt: P38919
Assay: Inhibition of MLN51-induced full length recombinant human N-terminal His6/SUMO-tagged eIF4A3 RNA dependent ATPase activity expressed in Escherichia coli BL21(DE3) using 60 ug/ml single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 217.27, ALogP 3.08, HBA 2, HBD 1, PSA 42.09, QED 0.79
Compound (SMILES): C/C=C/C(=O)O[C@H]1C[C@@H]2[C@@H](CC)CN(C)[C@@H](Cc3c1[nH]c1ccccc31)[C@H]2C(=O)OC
InChIKey: LZRICBBRQWJAND-CVTUKNLQSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human ABCB1 expressed in mouse L5178Y cells assessed as reduction in cell growth after 24 hrs by MTT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.54, ALogP 4.02, HBA 5, HBD 1, PSA 71.63, QED 0.59
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCN(c3nsc4ccccc34)CC1)CCCC2(F)F
InChIKey: XURAMCXXLDOPJF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 445.54, ALogP 3.41, HBA 7, HBD 0, PSA 54.26, QED 0.62
Compound (SMILES): CCOC(=O)/C=C/c1ccc(/C=C/c2cc(O)c(O)c(O)c2)cc1
InChIKey: NRHXRSLHEHBHNG-XBLVEGMJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 36200 nM (pChEMBL 4.440000057220459)
Descriptors: MW 326.35, ALogP 3.55, HBA 5, HBD 3, PSA 86.99, QED 0.34
Compound (SMILES): O=C(O)CNC(=O)c1cnn2c(O)cc(-c3ccccc3)nc12
InChIKey: XKXZKHWYSVITSF-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Binding affinity to human cGAS (2 to 522 residues) expressed in Sf9 insect cells by surface plasmon resonance assay
Measurement: Kd = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 312.29, ALogP 0.92, HBA 6, HBD 3, PSA 116.82, QED 0.66
Compound (SMILES): N#Cc1ccc(-c2cccc3ncnn23)cc1Cl
InChIKey: MHHKFALIEJDOHF-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 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 254.68, ALogP 2.92, HBA 4, HBD 0, PSA 53.98, QED 0.67
Compound (SMILES): Clc1cccc(-c2ncccc2CC(c2cccnc2)c2cccnc2)c1
InChIKey: LLVWDOAYMYUNNS-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 371.87, ALogP 5.57, HBA 3, HBD 0, PSA 38.67, QED 0.46
Compound (SMILES): CC(=O)NC(C)c1cccc(OCc2ccc(Oc3cccc(OCC4CC4)c3)cc2)c1
InChIKey: YOOKLZGTYFTMMB-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human ACC1 expressed in SF-9 cells preincubated for 60 mins followed by addition of substrate solution containing acetyl-CoA after 30 mins by measuring malonyl 13C3-CoA by RapidFire mass spectrometry
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 431.53, ALogP 6.04, HBA 4, HBD 1, PSA 56.79, QED 0.42
Compound (SMILES): CC1(c2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2CCN1c1ccc(F)cc1
InChIKey: NZVCGXAIFBXHCL-YIXHJXPBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in human MCF7 cells assessed as inhibition of estrogen-induced transcription preincubated overnight followed by estrogen addition measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 403.45, ALogP 4.96, HBA 3, HBD 2, PSA 60.77, QED 0.61
Compound (SMILES): Cn1nccc1-c1ccc(OCc2ccccc2)c(C(=O)Nc2cccnc2)c1
InChIKey: UOFIVTAPQWGDCO-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 (unknown origin) by HTRF assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 384.44, ALogP 4.31, HBA 5, HBD 1, PSA 69.04, QED 0.54
Compound (SMILES): COc1ccc(C(c2ccc(OC)cc2)c2cn([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])C(Cl)(Cl)P(=O)([O-])[O-])[C@@H](O)[C@H]3O)c(=O)[nH]c2=S)cc1.[Na+].[Na+].[Na+].[Na+]
InChIKey: ZGRNKBHESITQLM-YVSJQLSUSA-J
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human P2Y2R expressed in human Jurkat cells assessed as inhibition of UTP-activated intracellular calcium mobilization by fluo-3AM dye based fluorescence assay
Measurement: Kd = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 793.4, ALogP 3.31, HBA 13, HBD 7, PSA 256.53, QED 0.07
Compound (SMILES): CN1CCC(c2c[nH]c3cc(Nc4ccc(F)c(F)c4)ccc23)CC1
InChIKey: XSKHVQSXIRCFRU-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-pretreated amyloid beta (1 to 42 residues) (unknown origin) aggregation after 24 hrs by ThT fluorescence assay
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 341.41, ALogP 5, HBA 2, HBD 2, PSA 31.06, QED 0.7
Compound (SMILES): CC(=O)Nc1ccc(-c2cc(N[C@@H](CO)c3ccccc3)cnc2-c2cc(Cl)ccc2O)cc1
InChIKey: TVDNYIBSQOHOJK-VWLOTQADSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant human FGFR2 using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 473.96, ALogP 5.88, HBA 5, HBD 4, PSA 94.48, QED 0.27
Compound (SMILES): Cc1c(CCC(=O)O)ccc(OCc2c(-c3ccc(Cl)cc3)noc2C2CC2)c1C
InChIKey: FKYNYXIGGOMEPG-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 short splice variant expressed in HEK293 cells assessed as increase in intracellular calcium flux by Fluo-4 NW dye based FLIPR assay
Measurement: EC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 425.91, ALogP 6.09, HBA 4, HBD 1, PSA 72.56, QED 0.47
Compound (SMILES): O=C(NCc1c(Cl)cccc1Cl)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIKey: HLOWWPICIZGROQ-HKUYNNGSSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P21146
Assay: Inhibition of bovine GRK2 S670A mutant after 5 mins in presence of ATP by phosphorimaging assay
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 531.41, ALogP 5.56, HBA 5, HBD 2, PSA 68.82, QED 0.42
Compound (SMILES): O=C(O)CCn1nnc2ccc(Cl)cc21
InChIKey: JBFTXCIQHJKETI-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 225.63, ALogP 1.56, HBA 4, HBD 1, PSA 68.01, QED 0.86
Compound (SMILES): COc1ccc(CCNc2nccc(-c3c[nH]c4ncccc34)n2)cc1
InChIKey: CMQDHVBSNXSEQY-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) using histone H1 as substrate after 30 mins in presence of [33P]-gamma-ATP
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 345.41, ALogP 3.68, HBA 5, HBD 2, PSA 75.72, QED 0.56
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCCN1Cc1ccccc1)C2
InChIKey: QFOQWGITGJMMIG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 365.47, ALogP 4.11, HBA 4, HBD 0, PSA 38.77, QED 0.77
Compound (SMILES): COc1cc(CC(C(C)=O)C(=O)NCCCNc2c3c(nc4ccccc24)CCCC3)ccc1O
InChIKey: XELOYBKZBALWEO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 min interval for 3 mins by Ellmans method
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 475.59, ALogP 4.19, HBA 6, HBD 3, PSA 100.55, QED 0.3
Compound (SMILES): CN(C/C=C/c1ccccc1C(F)(F)F)Cc1ccc2c(c1)OCCC2.Cl
InChIKey: FOTNOAXNLAHTJB-KQGICBIGSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric analysis
Measurement: IC50 = 463.6 nM (pChEMBL 6.329999923706055)
Descriptors: MW 361.41, ALogP 5.18, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): CC(=O)SCC(CCCc1ccccc1)P(=O)(O)O
InChIKey: YKOSPDLKXQRIKT-UHFFFAOYSA-N
Target: GIM-1 protein (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q704V1
Assay: Inhibition of Pseudomonas aeruginosa 6His-tagged GIM-1 (Q19 to D250 residues) expressed in Escherichia coli BL21 Star(DE3) pLysS using nitrocefin as substrate preincubated for 5 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 302.33, ALogP 2.84, HBA 3, HBD 2, PSA 74.6, QED 0.76
Compound (SMILES): COC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1)C(C)C)C(C)C)C(C)C)C(C)C
InChIKey: ZARFDZPWJPJBCJ-SIMZDOAPSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of fluorescein isothiocyanate labeled geldanamycin binding to recombinant Hsp90alpha (unknown origin) after 1 hr by fluorescence polarization assay
Measurement: IC50 = 528 nM (pChEMBL 6.28000020980835)
Descriptors: MW 849.04, ALogP 4.73, HBA 12, HBD 6, PSA 221.66, QED 0.1
Compound (SMILES): COc1cccc(/C=C/CN(C)Cc2cccc3cc[nH]c23)c1.Cl
InChIKey: ZXPFDHQASCEJBP-GZOLSCHFSA-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 method-based pigment inhibition assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 306.41, ALogP 4.32, HBA 2, HBD 1, PSA 28.26, QED 0.73
Compound (SMILES): O=C(c1ccccc1)c1c(-c2ccccc2)[nH]c2ccc(Br)cc2c1=O
InChIKey: OWXXWSGLWGSRRH-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at mouse FLAG-tagged Smo D477G mutant expressed in mouse Shh Light2 cells assessed as inhibition of SAG-induced Hh signaling pathway after 48 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 404.26, ALogP 5.19, HBA 2, HBD 1, PSA 49.93, QED 0.48
Compound (SMILES): COc1ccccc1/C=C/C(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: SEAYTFHBGKJMEB-LFIBNONCSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at beta-galactosidase enzyme fragment-fused GPR55 (unknown origin) expressed in CHOK1 cells assessed as increase in N-terminal deletion beta-galactosidase mutant-tagged beta arrestin recruitment measured for 1 sec by chemiluminescence based pathhunter assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 467.57, ALogP 4.02, HBA 5, HBD 3, PSA 96.53, QED 0.36
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccccc2)ccc1OCCCCCCN(C)C
InChIKey: VKLXDYMSDQZNBL-JQIJEIRASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin) using acetylthiocholine iodide as substrate after 25 mins by Ellmann method
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 396.53, ALogP 4.85, HBA 4, HBD 1, PSA 50.8, QED 0.41
Compound (SMILES): CC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3CN3CCN(C)CC3)ccc21
InChIKey: BJJMBBQPMRRYOP-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of recombinant human GST-tagged DDR1 catalytic domain expressed in baculovirus expression system using Fluorescein-Poly GAT as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 524.59, ALogP 4.62, HBA 6, HBD 1, PSA 64.6, QED 0.53
Compound (SMILES): Cc1[nH]c(-c2cc(NS(C)(=O)=O)ccc2Oc2ccccc2)c2c1C(=O)CCC2
InChIKey: GZFJPALDEYOFHA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His-tagged BRD4 BD1-BD2 (K57 to K550 residues) (unknown origin) after 1 hr by Alexa-647-conjugated probe based TR-FRET assay
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 410.5, ALogP 4.67, HBA 4, HBD 2, PSA 88.26, QED 0.64
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CCCC(O)(c4ccc(O)cc4)c4ccc(O)cc4)CC[C@@H]23)C[C@H]1O
InChIKey: MPYNBUUGFWWQEG-JNWRFHLUSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Displacement of [3H]-1,25-(OH)2D3 from N-terminal GST-tagged human recombinant vitamin D receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) pLys S after 16 hrs
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 572.79, ALogP 7.28, HBA 5, HBD 5, PSA 101.15, QED 0.21
Compound (SMILES): Cc1cccc(C(=O)O)c1O[C@H]1CN[C@H](C(=O)O)C1
InChIKey: JNIFKVSMKCUSLI-SCZZXKLOSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]NF608 from eGFP-fused recombinant rat full length GluK1 receptor expressed in HEK293T/17 cells by liquid scintillation counting method
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 265.26, ALogP 0.89, HBA 4, HBD 3, PSA 95.86, QED 0.75
Compound (SMILES): CN1C(=O)CCc2cc3cc(c21)OC/C=C/CO[C@H]1C[C@@H](CO)N(C1)c1cc(n2ncc(Cl)c2n1)N3
InChIKey: QRERFNICIICVTE-QLVMYSCWSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of SMRT2 H1426W mutant peptide binding to N-terminal His6-tagged human BCL6 BTB domain C8Q/C67R/C84N mutant expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by SMRT2 H1426W mutant peptide addition measured after 60 mins by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 510.98, ALogP 2.94, HBA 9, HBD 2, PSA 104.46, QED 0.48
Compound (SMILES): CCC(=O)N1CC[C@H](N2C(=O)N(c3cccc(OC)c3Cl)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1
InChIKey: AFGNZVNCHBBTQP-DEOSSOPVSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 619.17, ALogP 4.9, HBA 8, HBD 1, PSA 97.38, QED 0.4
Compound (SMILES): Cc1cc(C)cc(C2CCCN2Cc2ccc(Oc3ccc(C(N)=O)cc3F)cc2)c1
InChIKey: ZHPMYDSXGRRERG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from recombinant human mu-opioid receptor expressed in CHO cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki = 90.9 nM (pChEMBL 7.039999961853027)
Descriptors: MW 418.51, ALogP 5.67, HBA 3, HBD 1, PSA 55.56, QED 0.56
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3nn(Cc4ccccc4)cc3C2=O)COc2ccccc21
InChIKey: JQUQQTJJOJZNKB-FQEVSTJZSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of fluorescent-labeled 3-(3-((3-(4-amino-5-(4-(3-(2-fluoro-5-(trifluoromethyl)phenyl)ureido)-phenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)propyl)amino)-3-oxopropyl)-5,5-difluoro-7,9-dimethyl-5H-dipyrrolo[1,2-c:2',1'-f]-[1,3,2]diazaborinin-4-ium-5-uide binding to human N-terminal GST/His-tagged RIPK1 (1 to 375 residues) expressed in baculovirus expression system by TR-FRET assay
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(C(C)(C)C)cc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N2)C(=O)CCSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: BHUBQFQUBLVLCI-YQNYRYSNSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measured every min for 30 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 2198.74
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccn1)=NCc1c(-c3nc(CC)no3)ncn1-2
InChIKey: SGYGRQNNQWTBRU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity to human GABAA alpha3beta3gamma2 receptor expressed in HEK293 cells assessed as GABA-induced membrane potential change preincubated for 3 mins followed by addition of GABA measured after 3 mins by FLIPR assay
Measurement: EC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 380.41, ALogP 3.21, HBA 7, HBD 0, PSA 81.99, QED 0.51
Compound (SMILES): O=C(Nc1ccc(Cl)cc1B(O)O)c1ccc(Oc2ccc(C(F)(F)F)cc2)nc1
InChIKey: PDMXSCCBEBCTGX-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of recombinant human HSL expressed in baculovirus infected sf9 insect cells using PNPB as substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 436.58
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)-c1cn(C)c(=O)cc1OCCc1ccccc1O2
InChIKey: PSZPPDUGQXQAJP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6-tagged BRD4 BD1-BD2 (57 to 550 residues) expressed in EScherichia coli BL21(DE3) after 1 hr by Alexa-647-conjugated probe based TR-FRET assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 411.48, ALogP 3.57, HBA 6, HBD 0, PSA 74.6, QED 0.64
Compound (SMILES): N#C/N=C(/NCc1ccccn1)NCC12CC3CC(CC(C3)C1)C2
InChIKey: HIHBRAWDFBIBNF-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced YO-PRO-1 Iodide uptake measured every 30 secs for 1 hr by fluorescence assay
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 323.44, ALogP 2.81, HBA 3, HBD 2, PSA 73.1, QED 0.51
Compound (SMILES): OCc1cc2nc(N3CCSCC3)nc(N3CCOCC3)c2s1
InChIKey: CCPSSFCNSMNKHS-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full length recombinant human N-terminal His-tagged PI3K p110alpha/p85alpha expressed in baculovirus using PIP2 as substrate after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 352.49, ALogP 1.57, HBA 8, HBD 1, PSA 61.72, QED 0.9
Compound (SMILES): COc1ccc(F)cc1C1CC1CNCC1CC1.Cl
InChIKey: DCRZXJUGUISNOE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A 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 = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 249.33, ALogP 2.94, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): CCN(CC)c1ccc2cc(-c3nc(-c4ccccc4)cs3)c(=O)oc2c1
InChIKey: NLCYEOPKNWTBLN-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human CYP19 using [1beta-3H]-androstenedione as substrate after 15 mins in presence of NADPH by liquid scintillation counter method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.48, ALogP 5.43, HBA 5, HBD 0, PSA 46.34, QED 0.44
Compound (SMILES): O=c1[nH]ccc2cc(F)c(NS(=O)(=O)c3ccc(N4CC[C@@H](O)C4)s3)cc12
InChIKey: DSUZLJDXUJUTGI-LLVKDONJSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Inhibition of human full length N-terminal His-tagged AICARFT expressed in Escherichia coli BL21 (DE3) using ZMP/10-formyltetrahydrofolate as substrate assessed as decrease in IMP levels after 1 hr by mass spectrometric method
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 409.46, ALogP 2.1, HBA 6, HBD 3, PSA 102.5, QED 0.61
Compound (SMILES): Cc1nc(N(CCN(C)C)C(=O)Cc2ccc(-c3ccccc3)cc2)sc1S(N)(=O)=O
InChIKey: UODMTXPJKJAUES-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human Carbonic anhydrase 2 assessed as reduction in CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 458.61, ALogP 2.9, HBA 6, HBD 1, PSA 96.6, QED 0.56
Compound (SMILES): CN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCN
InChIKey: IMPZLEFLFPJXSK-WUXKFAKNSA-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 741.89, ALogP 0.62, HBA 8, HBD 8, PSA 236.07, QED 0.08
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](C)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N(C)[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: PTUWXCITCTWVNG-RMGWGXNZSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R LBD expressed in HEK293 cell membranes incubated for 16 to 23 hrs in dark by scintillation proximity assay
Measurement: Ki = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 1681.03
Compound (SMILES): Cc1cc2c(cc1N1C(=O)c3cccc4c(N5CCCC5)ccc(c34)C1=O)n(C)c(=O)n2C
InChIKey: JBAYIFKKENLJOW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: Inhibition of human BRPF2 (563 to 688 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed by addition of C-terminal biotinylated synthetic K5,12 diacetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 440.5, ALogP 3.74, HBA 6, HBD 0, PSA 67.55, QED 0.45
Compound (SMILES): Cc1cc(-c2cc(Nc3ccn(C)n3)nc3[nH]cc(C#N)c23)ccn1
InChIKey: NCCAAOKZIUHGAC-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type recombinant human GST-tagged LRRK2 (970 to 2527 residues) expressed in baculovirus using fluorescein-LRRKtide as substrate after 2 hrs by TR-FRET assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 329.37, ALogP 3.28, HBA 6, HBD 2, PSA 95.21, QED 0.6
Compound (SMILES): CC1=CCN(c2nc3c(Cn4nc(C(=O)O)cc4C)cc(Cl)cc3s2)CC1
InChIKey: CFZDSSYDIBUSFR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat EP1 receptor expressed in African green monkey COS1 cells assessed as inhibition of prostaglandin-E2-induced increase in intracellular calcium level preincubated for 60 secs followed by prostaglandin-E2 addition measured for 60 secs by Fluo 4-AM dye based fluorescence assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 402.91, ALogP 4.36, HBA 6, HBD 1, PSA 71.25, QED 0.66
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)NCc3ccc(C(=O)O)cc3)[nH]c3c(-c4c(C)nn(C)c4C)cccc23)cc(C)c1Cl
InChIKey: QTJFFKNXEPJDIT-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-Bak-BH3/FITC-Bim-BH3 binding to MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL after 1.5 hrs by fluorescence polarization assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 599.13, ALogP 7.1, HBA 5, HBD 3, PSA 109.24, QED 0.15
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(=O)n(C)n2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
InChIKey: STUHIEJGFYWXSJ-PPHZAIPVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cell microsomes using [3H]cortisone as substrate preincubated with substrate for 10 mins followed by enzyme addition measured after 90 mins by microbeta scintillation proximity assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 461.56, ALogP 4.41, HBA 6, HBD 1, PSA 84.66, QED 0.59