lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cc(NC(=O)N2CCC[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)c2ccccc21
InChIKey: XDHKCZQEUNKJHG-VWLOTQADSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of recombinant human complement factor D catalytic domain (G24 to A253 residues) expressed in expressed in Escherichia coli(Rosetta) 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 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 452.56, ALogP 5.08, HBA 3, HBD 2, PSA 66.37, QED 0.44
Compound (SMILES): O=C(c1ccc(Br)nc1)N1CC2(CCN(C/C=C/c3ccc(Cl)cc3)CC2)c2cc(F)ccc21
InChIKey: RDXPBCTWNYFBFI-OWOJBTEDSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Displacement of [3H]vesamicol from rat VAChT expressed in rat PC12 cell membranes incubated for 120 mins by liquid scintillation counting
Measurement: Ki = 39.2 nM (pChEMBL 7.409999847412109)
Descriptors: MW 540.86, ALogP 6.34, HBA 3, HBD 0, PSA 36.44, QED 0.36
Compound (SMILES): CN(C)CCCC1(c2ccc3ccccc3c2)OCc2cc(C#N)ccc21
InChIKey: INRNCTNIWPOYHV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake by SERT primary site (S1) (unknown origin) expressed in African green monkey COS1 cells after 10 mins by TopCount scintillation counting method
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 356.47, ALogP 4.83, HBA 3, HBD 0, PSA 36.26, QED 0.66
Compound (SMILES): O=C(O)c1[nH]c2cc(Cl)ccc2c1C(NCC1CCCCC1)c1nnnn1Cc1ccc(Cl)cc1
InChIKey: CQGKMCOGFBQJTG-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of 5'--FAM-LTFEHYWAQLTS peptide binding to N-terminal domain human MDM2 (1 to 118 residues) expressed in Escherichia coli BL21(DE3) measured after 15 mins by fluorescence polarization assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 513.43, ALogP 5.47, HBA 6, HBD 3, PSA 108.72, QED 0.29
Compound (SMILES): CC1(C)C(=O)CC[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@@](C)(C(=O)OCCCn6c(CCC(=O)O)cc7ccccc76)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: IZENCNXVAPHJII-JENYPFHYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 (unknown origin) assessed as reduction in peptidyl-prolyl isomerase activity incubated for 30 mins using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide substrate by protease coupled assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 683.97, ALogP 9.96, HBA 5, HBD 1, PSA 85.6, QED 0.17
Compound (SMILES): COc1cccc(Cn2cc(-c3cc(C(F)(F)F)nc(S(C)(=O)=O)n3)ccc2=O)c1
InChIKey: LHWISQOBXACORH-UHFFFAOYSA-N
Target: Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P21912
Assay: Inhibition of SDHB in human U2OS cells over-expressing Bim assessed as inhibition of apoptosis preincubated for 1 hr followed by doxycyclin addition to induce Bim protein expression measured after 24 hrs by Cell Titer-Glo assay
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 439.42, ALogP 2.78, HBA 7, HBD 0, PSA 91.15, QED 0.57
Compound (SMILES): CC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN4CCN(C)CC4)cc(-c4ccccc4)c3)ccc21
InChIKey: FFGQCLBVJOIXHC-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Lantha Screen Eu Kinase Activity Assay: The effects of compounds on the kinases DDR1 and DDR2 were assessed by using a Lantha Screen Eu kinase activity assay technology (Invitrogen, USA). Kinase reactions are performed in a 10 uL volume in low-volume 384-well plates. The kinases in reaction buffer consist of 50 mM HEPES pH 7.5, 0.01% BRU-35, 10 mM MgCl2, and 1 mM EGTA, the concentration of Fluorescein-Poly GAT substrate (Invitrogen, USA) in the assay is 100 nM. Kinase reactions were initiated with the addition of 100 nM ATP in the presence of serials of dilutions of compounds. The reactions were allowed to proceed for 1 h at room temperature before a 10 uL preparation of EDTA (20 mM) and Eu-labeled antibody (4 nM) in TR-FRET dilution buffer are added. The final concentration of antibody in the assay well is 2 nM, and the final concentration of EDTA is 10 mM. The plate is allowed to incubate at room temperature for one more hour before the TR-FRET emission ratios of 665 nm/340 nm were acquired on a PerkinElmer EnVision multilabel reader (Perkin-Elmer, Inc.). Data analysis and curve fitting were performed using GraphPad Prism4 software, resulting in the half maximal inhibitory concentration (IC50) shown in table 1. The functional assays of compounds on the kinase activities of c-kit and Abl were determined using the FRET-based Z'-Lyte assay system according to the manufacturer's instructions (Invitrogen, USA). Tyrosine 2 peptide was used as Abl substrate, and Ser/Thr 6 peptide was used as the substrate for c-kit. The reactions were carried out in 384-well plates in a 10 uL of reaction volume with appropriate amount of kinases in 50 mM HEPES (pH 7.5), 10 Mm MgCl2, 1 mM EGTA, and 0.01% Brij-35. The reactions were incubated 1 h at room temperature in the presence of 2 uM of substrate with 10 uM of ATP (for Abl1 assays) or 300 uM of ATP (kit assay) and in the presence of various concentrations of the compounds.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 532.69, ALogP 5.27, HBA 6, HBD 1, PSA 64.6, QED 0.37
Compound (SMILES): CC(=O)Nc1cc(-c2ccccc2)nn1-c1nc(C(=O)O)cs1
InChIKey: PGRWDWUKZIMFHX-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 = 9570 nM (pChEMBL 5.019999980926514)
Descriptors: MW 328.35, ALogP 2.65, HBA 6, HBD 2, PSA 97.11, QED 0.77
Compound (SMILES): CC1(C)Oc2cc(C#Cc3cccc(Cl)c3Cl)ccc2-c2nc(-c3c(F)cccc3Cl)[nH]c21
InChIKey: BEEAHRXKWCDQCB-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 = 35.55 nM (pChEMBL 7.449999809265137)
Descriptors: MW 497.78, ALogP 7.87, HBA 2, HBD 1, PSA 37.91, QED 0.27
Compound (SMILES): CC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C2CCN(C3CCC3)CC2)c1O
InChIKey: KXQRGBLDLNGRKH-GOSISDBHSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at TEV protease cleavage site linked GAL4-VP16-fused recombinant human CXCR2 expressed in cells assessed as inhibition of TEV protease tagged human CXCL1-stimulated beta-arrestin recruitment by CCF4-AM-fluorescence based FRET assay
Measurement: IC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 468.02, ALogP 4.07, HBA 5, HBD 3, PSA 98.74, QED 0.45
Compound (SMILES): Clc1cc2nc(C3CC3)[nH]c2cc1Cl
InChIKey: LHUUWTZLUNLJFG-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate pretreated for 15 mins followed by substrate addition by phenol red based spectrophotometric method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 227.09, ALogP 3.75, HBA 1, HBD 1, PSA 28.68, QED 0.79
Compound (SMILES): CC(=O)c1nc([N+](=O)[O-])c(Sc2cccc(Cl)c2Cl)s1
InChIKey: YRPZLLZKMDJJIT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) using Ub-Rho as substrate preincubated for 30 mins followed by substrate addition and subsequent incubation in dark for 3 hrs by fluorescence assay
Measurement: IC50 = 9930 nM (pChEMBL 5)
Descriptors: MW 349.22, ALogP 4.71, HBA 6, HBD 0, PSA 73.1, QED 0.45
Compound (SMILES): COc1cc2c(OC[C@H]3NC(=O)C[C@H]3C)nccc2cc1C(N)=O
InChIKey: SIANUOWPRWUGIU-NOZJJQNGSA-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 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 329.36, ALogP 1.25, HBA 5, HBD 2, PSA 103.54, QED 0.86
Compound (SMILES): Clc1cccc(CCNc2ncnc3cc(OCC4CCN(CCNc5ccnc6ccccc56)CC4)ccc23)c1
InChIKey: MHAJEKYMMAMXEW-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K1
Assay: Inhibition of human DNMT3A catalytic domain using AdoMet assessed as reduction of methylation in 5'-biotin/3' 6-carboxyfluorescein labeled DNA duplex at CpG site after 1 hr by fluorescence assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 567.14, ALogP 6.69, HBA 7, HBD 2, PSA 75.2, QED 0.18
Compound (SMILES): Cc1cc(Nc2ccc(C(=O)/C=C/c3cccs3)cc2)n2nc(SCc3nc4ccccc4[nH]3)nc2n1
InChIKey: WTUWJYUGUWOGGF-OUKQBFOZSA-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 523.65, ALogP 6.3, HBA 9, HBD 2, PSA 100.86, QED 0.14
Compound (SMILES): CCCCC1NC(=O)[C@H](Cc2ccccc2)NC(=O)C(CCCC)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H]([C@@H](C)CC)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N2
InChIKey: GXRCIUKULFXDGL-XQACUYJXSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G using Suc-AAPF-MCA as substrate after 30 mins
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 1515.87
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(NS(=O)(=O)c4ccc(OC)cc4)cc3)ncc2F)c1
InChIKey: FCSFWQCOXWAHEO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant full-length N-terminal His-tagged BTK expressed in baculovirus infected Sf9 insect cells after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 534.57, ALogP 5.04, HBA 8, HBD 4, PSA 134.34, QED 0.21
Compound (SMILES): N#CC1(c2ccc(S(F)(F)(F)(F)F)cc2)CCN(c2ccc(-c3nc(CO)no3)nn2)CC1
InChIKey: HCRJDLMZNQTQKC-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 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 488.44, ALogP 4.74, HBA 8, HBD 1, PSA 111.96, QED 0.51
Compound (SMILES): CCN(CCC(F)(F)F)c1ccc(Br)c2nc(Nc3c(C)cc(Cl)cc3OC)n(C)c12
InChIKey: XIXHLWGIDHLDAG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of ovine [125-I]-CRF from human CRF1 receptor expressed in CHO cell membranes after 1.5 hrs by liquid scintillation counting method
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 519.79, ALogP 6.83, HBA 5, HBD 1, PSA 42.32, QED 0.37
Compound (SMILES): CCNC(=O)Nc1cc2c(-c3ccncc3)ccc(CNC(=O)OCCO)c2cn1
InChIKey: DZBOCRPNRAJTAP-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus N-terminal His6-tagged DNA gyrase subunit GyrA/GyrB supercoiling activity expressed in Escherichia coli BL21 (DE3) using relaxed pBR322 DNA as substrate after 1 hr by agarose gel electrophoresis
Measurement: IC50 < 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 409.45, ALogP 2.66, HBA 6, HBD 4, PSA 125.47, QED 0.48
Compound (SMILES): CCOc1ccc(Cc2nc3cc(N)ccc3n2CCC(C)C)cc1
InChIKey: WSKHWRRKJNDPRY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55950 from human CB2 receptor expressed in HEK cell membranes after 3 hrs by scintillation counting method
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 337.47, ALogP 4.65, HBA 4, HBD 1, PSA 53.07, QED 0.64
Compound (SMILES): COc1ccc2cccc(CCC(=O)NC3CC3)c2n1
InChIKey: GDCIQALNTQFAEI-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 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 270.33, ALogP 2.45, HBA 3, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): Cc1ccc(-c2ccccc2CN2CC3CNCC3C2)o1
InChIKey: LXKSKCYEUICUFC-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of 3H-U69593 from human KOR expressed in HEK293 cells after 90 mins by micro beta scintillation counting analysis
Measurement: Ki = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 282.39, ALogP 2.91, HBA 3, HBD 1, PSA 28.41, QED 0.94
Compound (SMILES): C=C[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2CCN(C)C
InChIKey: KZHMUVJDIVNNNU-DZIFKCOOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from Sprague-Dawley rat brain SERT after 60 mins by liquid scintillation counting method
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 426.55, ALogP 5.04, HBA 3, HBD 0, PSA 15.71, QED 0.55
Compound (SMILES): COc1ccc(/C=C/CN(C)Cc2ccc3c(c2)OCCC3)cc1F.Cl
InChIKey: TXEVJTHXYGHFRB-WGCWOXMQSA-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 = 54.4 nM (pChEMBL 7.260000228881836)
Descriptors: MW 341.43, ALogP 4.3, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): Clc1ccc(-c2cccc3ncnn23)cc1
InChIKey: QNCJGXUDXWWAKZ-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 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 229.67, ALogP 3.05, HBA 3, HBD 0, PSA 30.19, QED 0.64
Compound (SMILES): COc1cccc(-c2nn3cc(Cl)ccc3c2Cc2cccc(C(=O)O)n2)c1
InChIKey: DTSITWRKWORXKM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat His-tagged EP1 receptor expressed in African green monkey COS1 cells assessed as reduction in PGE2-induced increase in intracellular calcium level preincubated for 60 secs followed by PGE2 addition measured for 60 secs by Fluo 4-AM dye-based fluorescence assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 393.83, ALogP 4.35, HBA 5, HBD 1, PSA 76.72, QED 0.55
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ccc(=O)n(C(F)F)n2)C3=O)ccc2c1COC2=O
InChIKey: MPXVXIMSJGFFIT-SFHVURJKSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK channel expressed in HEK293 cells after 30 mins by FLIPR based thallium flux assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 488.49, ALogP 2.17, HBA 8, HBD 1, PSA 104.97, QED 0.64
Compound (SMILES): Cc1cnc(CNc2nc(N)nc3ccn(Cc4ccccn4)c23)o1
InChIKey: PJPGDFLNRFKAMY-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as induction of IFNalpha-mediated inhibition of HCV genotype 1b RNA replication in human HuH luc/neo replicon cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 335.37, ALogP 2.37, HBA 8, HBD 2, PSA 107.68, QED 0.58
Compound (SMILES): CC(C(=O)O)N(OCc1ccc(Cl)cc1)C(=O)c1ccccc1
InChIKey: CTEKJFQUJRVKGD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley rat lens ALR2 using D,L-glyceraldehyde as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by spectrophotometric method
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 333.77, ALogP 3.39, HBA 3, HBD 1, PSA 66.84, QED 0.82
Compound (SMILES): c1ccc2c(CCCNc3ncnc4cc(OCC5CCN(CCNc6ccnc7ccccc67)CC5)ccc34)cccc2c1
InChIKey: DJPGZTKONAYCDD-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K1
Assay: Inhibition of human DNMT3A catalytic domain using AdoMet assessed as reduction of methylation in 5'-biotin/3' 6-carboxyfluorescein labeled DNA duplex at CpG site after 1 hr by fluorescence assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 596.78, ALogP 7.58, HBA 7, HBD 2, PSA 75.2, QED 0.14
Compound (SMILES): O=C(O)c1[nH]c2cc(Cl)ccc2c1C(NCC1CCCCC1)c1nnnn1-c1ccc(OCc2c(Cl)cccc2Cl)cc1
InChIKey: GGCQQTXHIWYNCC-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of 5'--FAM-LTFEHYWAQLTS peptide binding to N-terminal domain human MDM2 (1 to 118 residues) expressed in Escherichia coli BL21(DE3) measured after 15 mins by fluorescence polarization assay
Measurement: Ki = 36570 nM (pChEMBL 4.440000057220459)
Descriptors: MW 639.97, ALogP 7.64, HBA 7, HBD 3, PSA 117.95, QED 0.14
Compound (SMILES): CCCNC1CCN(C(=O)c2nc3c(C(N)=O)cccc3[nH]2)C1
InChIKey: QLQTUEDKHBEEJG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 expressed in Escherichia coli BL21(DE3) using histone as substrate measured after 1 hr in presence of biotinylated NAD+ by ELISA
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 315.38, ALogP 0.88, HBA 4, HBD 3, PSA 104.11, QED 0.76
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CCC(NCc1ccccc1)C3.Cl
InChIKey: VPVAOLPEUJWHSH-UHFFFAOYSA-N
Target: Retinoblastoma-associated protein (SINGLE PROTEIN), Homo sapiens
UniProt: P06400
Assay: Inhibition of retinoblastoma protein phosphorylation in human MDA-MB-231 cells after 16 hrs by Hoechst 33342 staining based fluorescence assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 290.41, ALogP 4.12, HBA 1, HBD 2, PSA 27.82, QED 0.75
Compound (SMILES): C[C@@H](N[C@H]1CCN(c2ccc(C(=O)N[C@H](CCCCN)C(=O)O)cc2)C1)c1cccc2ccccc12
InChIKey: VMHMNFDZZDGSOC-PCGJDWNTSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 488.63, ALogP 4.08, HBA 5, HBD 4, PSA 107.69, QED 0.3
Compound (SMILES): CCN(C(=O)c1cc(C)ccc1-c1ncccn1)[C@@H](C)Cc1noc(-c2ccc(F)cc2)n1
InChIKey: NOGNYOCHJGNNCS-KRWDZBQOSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as reduction in [Ala6,12]orexin-A-induced intracellular Ca2+ mobilization incubated for 30 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 8.85 nM (pChEMBL 8.050000190734863)
Descriptors: MW 445.5, ALogP 4.73, HBA 6, HBD 0, PSA 85.01, QED 0.41
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc2c(c1)CCC2
InChIKey: SZGWCXWEHMZXGT-UHFFFAOYSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: P42582
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 318.38, ALogP 4.39, HBA 3, HBD 1, PSA 55.13, QED 0.78
Compound (SMILES): O=c1c(NCc2ccc(Cl)c(Cl)c2)cccn1Cc1ccccc1
InChIKey: RWJRQHNULVFLCP-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 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 359.26, ALogP 4.82, HBA 3, HBD 1, PSA 34.03, QED 0.71
Compound (SMILES): C[C@@H](c1ccc(-c2cccnc2)cc1)N1CC[C@](CCCO)(c2ccccc2)OC1=O
InChIKey: IXGMDVQFYQFYDF-RXFWQSSRSA-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 nM (pChEMBL 9)
Descriptors: MW 416.52, ALogP 5.32, HBA 4, HBD 1, PSA 62.66, QED 0.57
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCc2ccc(COc3ccc(/C=C/S(=O)(=O)OCC)cc3)c(C(=O)Nc3ccc(Oc4ccccc4F)cc3)c2)cc1
InChIKey: LWMDRTBKBPHESX-OGGGYYITSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B (unknown origin) expressed in Escherichia coli using pNPP as substrate measured after 30 mins
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 787.88, ALogP 8.7, HBA 10, HBD 1, PSA 143.53, QED 0.09
Compound (SMILES): COc1cc(F)ccc1C1CN(c2nc(-c3ccncc3)cc(=O)n2C)CCN1Cc1ccccc1.Cl
InChIKey: CYEIYMGISCKXNV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using prephosphorylated GS-1 peptide as substrate after 1 hr in presence of [gamma-32P]ATP by liquid scintillation spectrometric method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 485.56, ALogP 4.05, HBA 7, HBD 0, PSA 63.49, QED 0.41
Compound (SMILES): C=CCc1cc(O)c(O)cc1C(C=C)c1ccc(O)c(O)c1
InChIKey: OCSISESQQFSEOF-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate measured at every 1 mins up to 5 mins
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 298.34, ALogP 3.56, HBA 4, HBD 4, PSA 80.92, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: KGXOESVISRDYLN-POFDKVPJSA-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 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 1026.21
Compound (SMILES): CN1CCC(Oc2ccc(COc3ccccc3NC(=O)c3cc4sccc4n3C)cc2)CC1
InChIKey: BCPQOLODGAYAFW-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as substrate incubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 475.61, ALogP 5.54, HBA 6, HBD 1, PSA 55.73, QED 0.38
Compound (SMILES): O=C(c1ncc(-c2ccccc2)o1)N1CCN(C(=O)c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)C1
InChIKey: ZBEVTRGWXNDQSK-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-III (SINGLE PROTEIN), Homo sapiens
UniProt: P38919
Assay: Inhibition of MLN51-induced full-length human recombinant His6-tagged eIF4A3 RNA dependent ATPase activity expressed in Escherichia coli BL21(DE3) using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 506.39, ALogP 5.99, HBA 4, HBD 0, PSA 66.65, QED 0.34
Compound (SMILES): O=C(c1cnc(-c2ccccc2)o1)N1CCN(C(=O)c2ccc(Br)cc2)C(c2ccc(Cl)cc2)C1
InChIKey: GALYKCPQVDOXOC-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-III (SINGLE PROTEIN), Homo sapiens
UniProt: P38919
Assay: Inhibition of MLN51-induced full-length human recombinant His6-tagged eIF4A3 RNA dependent ATPase activity expressed in Escherichia coli BL21(DE3) using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 550.84, ALogP 6.1, HBA 4, HBD 0, PSA 66.65, QED 0.31
Compound (SMILES): O=C(C[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O)NO
InChIKey: KIRFYRCOCGZPCZ-AWEZNQCLSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni KDAC8 using (FAM)-labeled peptide as substrate after 60 mins by microfluidic assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.33, ALogP 1.74, HBA 4, HBD 3, PSA 90.79, QED 0.6
Compound (SMILES): Cn1cncc1/C=C/c1ccc(C2(C)c3ccc(O)cc3CCN2c2ccc(F)cc2)cc1
InChIKey: GHMAAMUCRPDVSB-BJMVGYQFSA-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 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 439.53, ALogP 5.76, HBA 4, HBD 1, PSA 41.29, QED 0.44
Compound (SMILES): CCn1nc(-c2cccc3ccccc23)cc1-c1cncn1C
InChIKey: GUIUWCRJHMLMQC-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 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 302.38, ALogP 4.12, HBA 4, HBD 0, PSA 35.64, QED 0.57
Compound (SMILES): CCOc1cc(Cl)c2c(c1)B(O)OC2CN.Cl
InChIKey: QKGPWHFDBXTHCJ-UHFFFAOYSA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFV1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv N-terminal 6His-tagged LeuRS expressed in Escherichia coli BL21(DE3) assessed as L-[14C]leucine incorporation in to Escherichia coli tRNA after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 241.48
Compound (SMILES): Cc1ncccc1N1CCC(Cc2ccc3oc(-c4cc5sccc5cn4)c/c(=N\O)c3c2)CC1
InChIKey: VQGXAVGEXNIDRU-UQRQXUALSA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 482.61, ALogP 6.16, HBA 7, HBD 1, PSA 74.75, QED 0.25
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc2ccccc2)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: ATGXOPLJQCXJMU-ODKJCKIQSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of PE-conjugated 12G5 antibody binding
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 900.1, ALogP -2.27, HBA 12, HBD 14, PSA 361.72, QED 0.03
Compound (SMILES): COc1ccccc1/C=C/c1cc(=O)c(O)c[nH]1
InChIKey: HCMXKTDNRFRRGO-VOTSOKGWSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-pretreated amyloid beta (1 to 42) (unknown origin) self-induced aggregation incubated for 24 hrs under dark condition by thioflavin-T based fluorometric assay
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 243.26, ALogP 2.26, HBA 3, HBD 2, PSA 62.32, QED 0.87
Compound (SMILES): CC1CCN(c2cc(C(C)(C)C)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIKey: MURROGCGDMDIPK-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 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 503.68, ALogP 5.15, HBA 4, HBD 2, PSA 78.51, QED 0.55
Compound (SMILES): N/C(=N\O)c1cccc(/C=C/c2ccc(O)c(O)c2)c1
InChIKey: AYRIXAXXRYQDAT-SNAWJCMRSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant full length LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE) using H3K4me2 substrate by fluorescence assay
Measurement: IC50 = 333.54 nM (pChEMBL 6.480000019073486)
Descriptors: MW 270.29, ALogP 2.36, HBA 4, HBD 4, PSA 99.07, QED 0.17
Compound (SMILES): O=c1c2c(F)cc(C3CC3)cc2ccn1-c1cccc(-c2ccnc3[nH]ccc23)c1CO
InChIKey: FYYDTFISANGCCD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells assessed as inhibition of anti human IgM-induced calcium influx preincubated for 20 mins in dark followed by anti human IgM induction for 8 mins by FLIPR assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 425.46, ALogP 5.04, HBA 4, HBD 2, PSA 70.91, QED 0.42
Compound (SMILES): CCCCn1cc(CCCOc2ccc(C(=O)NCCCN3CCCN(c4ccc(O)c5[nH]c(=O)ccc45)CC3)cc2OC)nn1
InChIKey: LQFUKCCOLHDWFK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human D1R expressed in HEK293T cell membranes by radioligand binding assay
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 631.78, ALogP 3.98, HBA 10, HBD 3, PSA 137.84, QED 0.17
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=O)c2nc3c(C(N)=O)cccc3[nH]2)CC1
InChIKey: UOVMRAXIZLPPET-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 expressed in Escherichia coli BL21(DE3) using histone as substrate measured after 1 hr in presence of biotinylated NAD+ by ELISA
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 373.41, ALogP 1.35, HBA 5, HBD 2, PSA 121.62, QED 0.82
Compound (SMILES): O=C(NCC1NCCc2ccccc21)C1CCC1
InChIKey: MDZUDHLPMJBCRO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells co-expressing Galpha 15 assessed as increase in intracellular calcium release incubated for 1 measured every 1.52 secs for 90 secs by FLIPR assay
Measurement: EC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 244.34, ALogP 1.79, HBA 2, HBD 2, PSA 41.13, QED 0.85
Compound (SMILES): COc1ccc2occ(C(=O)Nc3ccccc3)c(=O)c2c1
InChIKey: MSZDTVKIPXTSBQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAOB expressed in baculovirus infected BTI-TN-5B1- 4 cells using p-tyramine as substrate assessed as decrease in H2O2 production after 15 mins by amplex red-based fluorescence assay
Measurement: IC50 = 41.8 nM (pChEMBL 7.380000114440918)
Descriptors: MW 295.29, ALogP 3.05, HBA 4, HBD 1, PSA 68.54, QED 0.81
Compound (SMILES): C[C@H]1[C@H]2C(=O)N(C)c3ccncc3[C@H]2CN1S(=O)(=O)c1ccc2c(c1)OCO2
InChIKey: MXNQASHPCAMJHG-UCMVZMLTSA-N
Target: Glycine receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75311
Assay: Binding affinity to human glycine alpha3 receptor expressed in HEK293T cells by SPR assay
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 401.44, ALogP 1.58, HBA 6, HBD 0, PSA 89.04, QED 0.76
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: BEZBYFOZBQHFOE-QPLNMOKZSA-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 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1051.26
Compound (SMILES): O=C(O)C[C@@H]1CCN1c1ccc(OCc2ccc(Cl)cc2Cl)cc1
InChIKey: ONYFWCCHANZSDV-HNNXBMFYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 366.24, ALogP 4.63, HBA 3, HBD 1, PSA 49.77, QED 0.81
Compound (SMILES): COC(=O)C(O)(c1cc(C)c2cccnc2c1O)C(F)(F)F
InChIKey: UABGJLNNECVHNJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4-BD1 (49 to 170 residues) expressed in Escherichia coli BL21(DE3) using N-C:SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K(biotin) as substrate preincubated for 15 mins followed by substrate addition measured after 5 mins by AlphaScreen assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 315.25, ALogP 2.17, HBA 5, HBD 2, PSA 79.65, QED 0.83
Compound (SMILES): CCNC(=O)c1cc2c(N3CCOCC3C3CC3)ccnc2[nH]1
InChIKey: FISCDJNHPSVUNI-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of human full length MTH1 using 8-Oxo-2-dGTP as substrate preincubated for 15 mins followed substrate addition measured after 1 hr by PPilight pyrophosphate-detection based assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 314.39, ALogP 1.93, HBA 4, HBD 2, PSA 70.25, QED 0.9
Compound (SMILES): COc1cc(F)ccc1C1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCN1C(C)=O
InChIKey: BRIZUENOPDENHX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using prephosphorylated GS-1 peptide as substrate after 1 hr in presence of [gamma-32P]ATP by liquid scintillation spectrometric method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 438.46, ALogP 1.79, HBA 8, HBD 0, PSA 93.45, QED 0.61
Compound (SMILES): COc1cccc(Nc2nc(-c3ccccc3)nc3ncccc23)c1
InChIKey: VWOLGYKRDOAGKG-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 328.38, ALogP 4.44, HBA 5, HBD 1, PSA 59.93, QED 0.6
Compound (SMILES): COc1cc(/C=C2\CCC/C(=C\c3ccc(N4CCCC4)cc3)C2=O)ccc1O
InChIKey: OPOZTZVKGNYVBQ-YJKAXRSRSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using FAM-P22 as substrate preincubated for 10 mins followed by substrate/ATP addition measured after 1 hr by mobility shift assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 389.5, ALogP 5.22, HBA 4, HBD 1, PSA 49.77, QED 0.73
Compound (SMILES): CC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C2(CCF)CCOCC2)c1O
InChIKey: HTQXRBPNOUCUKT-OAHLLOKOSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at TEV protease cleavage site linked GAL4-VP16-fused recombinant human CXCR2 expressed in cells assessed as inhibition of TEV protease tagged human CXCL1-stimulated beta-arrestin recruitment by CCF4-AM-fluorescence based FRET assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 460.96, ALogP 3.96, HBA 5, HBD 3, PSA 104.73, QED 0.44
Compound (SMILES): C=C(C)C(=O)Nc1cc(N2CCN(CC)CC2)cc(C)c1Nc1ncc(OCc2c(F)c(OC)cc(OC)c2F)cn1
InChIKey: KTKIMEJKTBVGRD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human His-tagged FGFR1 cytoplasmic domain (308 to 731 residues) expressed in baculovirus expression system using tyr 04 as substrate measured within 60 mins by Z-LYTE assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 582.65, ALogP 5.06, HBA 9, HBD 2, PSA 101.08, QED 0.3
Compound (SMILES): Cc1ccc2cc(C(=O)Nc3cc(NC(=O)c4ccc5c(c4)OCCO5)ccc3C)ccc2n1
InChIKey: RZQWMJAOUJLEAM-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00613
Assay: Inhibition of 17-AAG-induced HSF1 pathway in human U20S cells assessed as reduction in HSP72 induction preincubated for 1 hr followed by 17-AAG addition measured after 18 hrs by ELISA
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 453.5, ALogP 5.13, HBA 5, HBD 2, PSA 89.55, QED 0.45
Compound (SMILES): COc1ccc2c(c1)CCN(C(=O)c1ccc(S(N)(=O)=O)cc1)C2c1ccccc1
InChIKey: FIOSAHIXTPQDQR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 39.1 nM (pChEMBL 7.409999847412109)
Descriptors: MW 422.51, ALogP 3.13, HBA 4, HBD 1, PSA 89.7, QED 0.7
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(C(=O)O)c1)NO
InChIKey: XFLRHSMNINMNJW-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni KDAC8 using (FAM)-labeled peptide as substrate after 60 mins by microfluidic assay
Measurement: IC50 = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 308.33, ALogP 2.17, HBA 4, HBD 4, PSA 115.73, QED 0.32
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1
InChIKey: KRUCDLDOLPAAJK-IQXDQLTMSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Cbz-Phe-Arg-AMC as substrate after 10 mins by fluorescence assay
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 593.7, ALogP 5.34, HBA 7, HBD 2, PSA 144.71, QED 0.19
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1Cc2cn(nn2)C[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(=O)O
InChIKey: HKRBVQWHVOCQJN-BBQRSLKISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at EYFP-fused human MC4R expressed in HEK293 cells after 16 to 20 hrs by CRE-driven reporter assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 1054.21
Compound (SMILES): CCC(=O)N1CC[C@H](N2C(=O)N(c3ccccc3OC)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1
InChIKey: RWBFBLBCISYMOO-VWLOTQADSA-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 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 584.73, ALogP 4.25, HBA 8, HBD 1, PSA 97.38, QED 0.44
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)cc2)cc1C#Cc1cnc(N)nc1
InChIKey: ANXPSZHLFBYPGH-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild type KIT (unknown origin) using biotinylated poly-Glu-Tyr as substrate preincubated for 30 mins followed by substrate addition in presence of ATP by TR-FRET assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 440.55, ALogP 2.77, HBA 6, HBD 2, PSA 87.38, QED 0.61
Compound (SMILES): O=C(NCCCCCCCn1cc(-c2ccc[n+]([O-])c2)nn1)c1ccccc1-c1ccccc1
InChIKey: AEVRLOLYYRZQKE-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: Q99KQ4
Assay: Inhibition of recombinant mouse wild-type NAMPT expressed in bacterial expression system using PRPP as substrate in presence of mouse NMNAT-3 measured for 1 hr by fluorescence assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 455.56, ALogP 4.63, HBA 5, HBD 1, PSA 86.75, QED 0.2
Compound (SMILES): CC(C)(C)Oc1ccc(C[C@@H]2N=C(c3ccccc3)c3ccccc3N(CCCCC(=O)NO)C2=O)cc1
InChIKey: LQRFJNODHXVTSC-SANMLTNESA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni KDAC8 using (FAM)-labeled peptide as substrate after 60 mins by microfluidic assay
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 513.64, ALogP 5.33, HBA 5, HBD 2, PSA 91.23, QED 0.23
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2ccccc2)c1
InChIKey: SWAILLUNKTYVJE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulation of human CB1 receptor expressed in CHO cells co-expressing Galpha16 assessed as inhibition of CP55,940-induced calcium mobilization preincubated for 15 mins followed by CP55,490 addition measured at 1 sec interval for 90 secs by calcium-5 dye based FLIPR assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 322.8, ALogP 5.65, HBA 1, HBD 2, PSA 41.13, QED 0.64
Compound (SMILES): Cc1nccn1-c1ccc(OCC(=O)Nc2ccc(-c3ccccc3)cc2)cc1
InChIKey: MYUPCQFEGGEIHE-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H237
Assay: Inhibition of porcupine (unknown origin) expressed in HEK293-STF3A cells assessed as inhibition of Wnt signaling by measuring decrease in beta-catenin-mediated transcriptional activity after 24 hrs by Steady-Glo luciferase assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 383.45, ALogP 4.87, HBA 4, HBD 1, PSA 56.15, QED 0.52
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(OC)cn2)C[C@H](Cc2ccccc2)N1C(=O)OC(C)(C)C
InChIKey: VTJAFKRPZRZHRW-PVHODMMVSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma measured every 30 mins for 120 mins by fluorescence method
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 652.68, ALogP 8.32, HBA 6, HBD 0, PSA 67.79, QED 0.23
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O
InChIKey: YYWLOBAEEQJZPB-DQGKMOIXSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated wild-type K-Ras (unknown origin) assessed as inhibition of human SOS1 (564 to 1049 residues)-mediated BODIPY-GDP-GTP exchange after 1 hr by TR-FRET assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 2533.01
Compound (SMILES): NC(=N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)/N=C1/CCCCN1
InChIKey: QFEDSYIGCWJDFA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55940 from mouse brain CB1R expressed in CHOK1 cell membranes
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 596.54, ALogP 5.03, HBA 3, HBD 2, PSA 124.87, QED 0.32
Compound (SMILES): O=C(NC1CCN(Cc2ccc(I)cc2)CC1)c1ccc(Cl)cc1Cl
InChIKey: VQIVYGDQMREAIS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Inhibition of human GAT1 expresses in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 489.18, ALogP 4.99, HBA 2, HBD 1, PSA 32.34, QED 0.61
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCCCN(C)C
InChIKey: PZJSIZONMIROQB-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase assessed as reduction in conversion of H-Gln-AMC hydrobromide to pGlu-AMC preincubated with substrate for 10 mins followed by enzyme addition by pGAPase coupled fluorometry
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 419.6, ALogP 3.3, HBA 6, HBD 2, PSA 63.58, QED 0.4
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(Cl)cc2cc(C(C)(C)C)nn12
InChIKey: SBRGYYKOTCDKPC-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 decrease in prostaglandin E2-induced increase in intracellular calcium level incubated for 90 mins measured for 60 secs by Fluo 4-AM dye based fluorescence assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 346.82, ALogP 3.54, HBA 5, HBD 1, PSA 72.42, QED 0.79
Compound (SMILES): CC(C)(C)OC(=O)n1c(C[C@@H]2N=C(c3ccccc3)c3ccccc3N(CCCCC(=O)O)C2=O)cc2ccccc21
InChIKey: DTMMCGWYJXHCFS-MHZLTWQESA-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 565.67, ALogP 6.47, HBA 6, HBD 1, PSA 101.2, QED 0.25
Compound (SMILES): CN(C)CCNC(=O)/C=C/c1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(O)cc2)cc1
InChIKey: KWSQUSLBBQBSKE-CKKFNOSNSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Downregulation of human ERalpha in human MCF-7 cells after 24 hrs by in-cell Western immunoassay method
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 456.63, ALogP 5.34, HBA 3, HBD 2, PSA 52.57, QED 0.55
Compound (SMILES): CCCCCCCCCC[C@H]1C[C@@]2(CCCO2)NC(=N)N1
InChIKey: NODTXKHXBIVQCH-RDJZCZTQSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Antagonist activity at human Nav1.2 expressed in HEK293T cells assessed as inhibition of VTD-induced sustained current by whole cell patch clamp method relative to control
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 295.47, ALogP 3.91, HBA 2, HBD 3, PSA 57.14, QED 0.57
Compound (SMILES): O=c1cc(-c2cc(O)c(O)c([123I])c2)oc2c(O)c(O)ccc12
InChIKey: WNKPNMWYUCLTFG-KIWWSDKQSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase activity (unknown origin) in cell free system using sulforhodamine labeled primer measured after 30 mins by telomerase repeat amplification protocol assay
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 412.13, ALogP 2.89, HBA 6, HBD 4, PSA 111.13, QED 0.36