lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: LCVYNWZQBNJTKF-MDUNCXBVSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1027.37
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C/C=C\C[C@@H](C(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: TYTQFDIMDSJOOT-HMPBUWNMSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-[Nle75, Tyr77] Pyr1-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes after 1 hr by gamma-counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 719.82, ALogP 0.49, HBA 10, HBD 4, PSA 242.66, QED 0.17
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCCCc1cncnc1
InChIKey: SNEUXLHFVWHCKF-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 = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 454.6, ALogP 3.77, HBA 7, HBD 2, PSA 86.12, QED 0.32
Compound (SMILES): COCCNC(=O)c1ccc2c(-c3ccc(C#N)cc3)n[nH]c2c1
InChIKey: FGQHVSVCWJXATK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of full length human TRPA1 at a holding potential of 15 mV measured after 1 min by PatchXpress electrophysiology assay
Measurement: IC50 = 2667 nM (pChEMBL 5.570000171661377)
Descriptors: MW 320.35, ALogP 2.48, HBA 4, HBD 2, PSA 90.8, QED 0.71
Compound (SMILES): O=C1C[C@H](c2c[nH]c3cc(Cl)c(F)cc23)C(=O)N1
InChIKey: HXMKSWGNEVHRHC-ZCFIWIBFSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO-1 using L-Trp as substrate after 15 mins by PDMAB-based assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 266.66, ALogP 2.09, HBA 2, HBD 2, PSA 61.96, QED 0.78
Compound (SMILES): O=C(O)c1ccc(NC(=O)C2c3cccc(N4CCNCC4)c3CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1
InChIKey: DGIYUTOQJDQDST-IZZDOVSWSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a using pyro-Glu-Pro-Arg-pNA as substrate at 37 degC after 10 to 120 mins by spectrophotometric method
Measurement: Ki < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 613.08, ALogP 3.2, HBA 9, HBD 3, PSA 145.58, QED 0.27
Compound (SMILES): COc1cccc(-c2cn(S(=O)(=O)c3ccccc3)c3c2C(=O)C(=O)C=C3)c1
InChIKey: BFABWEDNSAXZNN-UHFFFAOYSA-N
Target: ELAV-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15717
Assay: Binding affinity to human full length recombinant His-tagged HuR expressed in Escherichia coli Rosetta DH5alpha assessed as inhibition of interaction with single-strand Bi-AU RNA probe by AlphaScreen assay
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 393.42, ALogP 3.18, HBA 6, HBD 0, PSA 82.44, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccc(S(N)(=O)=O)cc2)C3=O)c(C(=O)O)c1
InChIKey: QSCIVQXTIKMWFN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 493.5, ALogP 2.39, HBA 6, HBD 3, PSA 163.94, QED 0.44
Compound (SMILES): CN1c2ccccc2C(n2cnc([N+](=O)[O-])n2)c2ccccc21
InChIKey: BXCCXTDSMCMRCX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 307.31, ALogP 2.91, HBA 6, HBD 0, PSA 77.09, QED 0.54
Compound (SMILES): O=C1c2ccccc2NC(c2ccccn2)N1c1ccc(OCCn2ccnc2-c2ccccc2)cc1
InChIKey: SCNARQDQCXUMMZ-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Inhibition of atrovastatin-PEG3-FITC binding to PDEdelta (unknown origin) incubated for 60 mins by fluorescence anisotropy assay
Measurement: Kd = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 487.56, ALogP 5.8, HBA 6, HBD 1, PSA 72.28, QED 0.31
Compound (SMILES): O=C(Nc1ccc(-c2ccc(C(=O)N3CCC[C@H]3C(=O)O)nc2)cc1)Nc1cccc(F)c1
InChIKey: IBOGUVOFSAYLOR-NRFANRHFSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant full length human DGAT1 expressed in Sf9 insect cells using 1,2-didecanoyl-sn-glycerol as substrate after 60 mins in presence of palmitoyl-1-14C coenzyme A by scintillation counting
Measurement: IC50 = 37.7 nM (pChEMBL 7.420000076293945)
Descriptors: MW 448.45, ALogP 4.22, HBA 4, HBD 3, PSA 111.63, QED 0.54
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1C/C=C\C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: AURMWDYRONGVRZ-FPCWHXEGSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-[Nle75, Tyr77] Pyr1-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes after 1 hr by gamma-counting method
Measurement: Ki = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 1438.7
Compound (SMILES): CC(=O)N1CCC(NS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C(C(=O)NO)C1
InChIKey: NPPPTMLOQIOPSM-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant TACE catalytic domain (unknown origin) using Abz-LAQAVRSSSR-Dpa as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by FRET assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 512.59, ALogP 2.14, HBA 7, HBD 3, PSA 137.93, QED 0.33
Compound (SMILES): Cc1cccc(CN2C(=O)c3cc(-c4nc(Nc5ccnn5C)ncc4C)cn3C[C@@H]2C)n1
InChIKey: VKGZTIYOOVDXAF-KRWDZBQOSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.53, ALogP 3.48, HBA 8, HBD 1, PSA 93.76, QED 0.51
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cn2cc(-c3ccccc3)nc12)c1ccccc1
InChIKey: CEDLTEINBRKAJS-UHFFFAOYSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 390.45, ALogP 5.32, HBA 4, HBD 1, PSA 59.29, QED 0.45
Compound (SMILES): Cc1cc(N)nc(C)c1-c1cccc2c(C)c[nH]c12
InChIKey: PVFDHMOOOVKPGV-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using 5-FAM/QXL 520 as substrate pretreated for 30 mins followed by substrate addition measured at 1 min interval for 15 mins by FRET assay
Measurement: IC50 = 8530 nM (pChEMBL 5.070000171661377)
Descriptors: MW 251.33, ALogP 3.74, HBA 2, HBD 2, PSA 54.7, QED 0.69
Compound (SMILES): Nc1nc2ccccc2n1C(=O)NCc1ccccc1
InChIKey: DIVMYJFDOSCIEC-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human C-terminal His-tagged acid ceramidase variant 1 expressed in HEK293 cells using fluorogenic substrate Rbm-14-12 preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorogenic assay
Measurement: IC50 = 29.3 nM (pChEMBL 7.53000020980835)
Descriptors: MW 266.3, ALogP 2.38, HBA 4, HBD 2, PSA 72.94, QED 0.75
Compound (SMILES): Clc1cnccc1-c1c[nH]c2cnccc12
InChIKey: FAGCWSSKPXDDJP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of full-length recombinant human GST-tagged Dyrk1a expressed in baculovirus expression system using Alexa-Fluor tracer-236 incubated for 60 mins by TR-FRET based Lantha-screen Eu kinase assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 229.67, ALogP 3.28, HBA 2, HBD 1, PSA 41.57, QED 0.7
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(CC#Cc4ccc(C(=O)OCC)cc4)c3)nc2n(CCC)c1=O
InChIKey: YRQLXMNBOUQEDS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine A2B receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 488.55, ALogP 2.8, HBA 9, HBD 1, PSA 116.8, QED 0.3
Compound (SMILES): CN(C/C=C/c1cccc2ccccc12)Cc1cccc2cc[nH]c12.Cl
InChIKey: PPACNGOUDZILLK-WXIWBVQFSA-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 326.44, ALogP 5.47, HBA 1, HBD 1, PSA 19.03, QED 0.52
Compound (SMILES): C=CCCn1c(=O)n(CC(=O)NC(C)(C)C)c(=O)c2cccc(C)c21
InChIKey: WREQDJMVHYGUGT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor (unknown origin) expressed in CHO cells co-expressing G-alpha16 incubated for 24 hrs by fluo-4 AM dye based whole-cell calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.43, ALogP 1.96, HBA 5, HBD 1, PSA 73.1, QED 0.84
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@](C)(CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
InChIKey: ITTFPZZUWOMJRO-CJWBMFQXSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Displacement of [125I]-pyr-1-apelin-13 from rat C-terminal EGFP-tagged APJ receptor expressed in CHO cell membranes after 3 hrs by Wallac gamma counting
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 1596.7
Compound (SMILES): Oc1ccc2ccccc2c1/C=N/N=C/c1ccccc1
InChIKey: XVCLFJOXTVPECD-KVOOEGMKSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P23921
Assay: Inhibition of human RRM1 expressed in Escherichia coli BL21-codon plus(DE3)-RIL using [14C]-ADP as substrate after 3 mins by liquid scintillation counting method
Measurement: IC50 = 39420 nM (pChEMBL 4.400000095367432)
Descriptors: MW 274.32, ALogP 4, HBA 3, HBD 1, PSA 44.95, QED 0.57
Compound (SMILES): Cc1cc(-c2ccc([C@H](C)N3CC[C@](CCCO)(c4ccccc4)OC3=O)cc2)cc(C)n1
InChIKey: FFEKCOLWYTZFSP-RBISFHTESA-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 444.58, ALogP 5.94, HBA 4, HBD 1, PSA 62.66, QED 0.49
Compound (SMILES): Nc1c(Cc2ccc(S(N)(=O)=O)cc2)c(-c2cccc(-c3ccccc3)c2)nn1-c1nc(C(=O)O)cs1
InChIKey: UZAODBKXRMVTKP-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 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 531.62, ALogP 4.18, HBA 8, HBD 3, PSA 154.19, QED 0.28
Compound (SMILES): C#CCN(CCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1
InChIKey: SCUZHSPGCIXUKX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 332.4, ALogP 2.81, HBA 3, HBD 0, PSA 40.62, QED 0.58
Compound (SMILES): O=C(Cc1ccccc1)Nc1nccn2cc(-c3ccccc3)nc12
InChIKey: JDZQBAPPESXRDV-UHFFFAOYSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 328.38, ALogP 3.58, HBA 4, HBD 1, PSA 59.29, QED 0.62
Compound (SMILES): NC(=O)c1cccc2[nH]c(C(=O)NC3CCN(C4CCNCC4)CC3)nc12
InChIKey: XZOUPTJQVHVAQV-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 = 316 nM (pChEMBL 6.5)
Descriptors: MW 370.46, ALogP 0.61, HBA 5, HBD 4, PSA 116.14, QED 0.63
Compound (SMILES): Cc1[nH]nc(Nc2cc(N3CCCCC3)nc(Sc3ccc(NC(=O)C4CCCCC4)cc3)n2)c1C
InChIKey: NHKUSBLUOAHALK-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of RIPK1 in mouse L929sA cells transfected with human Fas assessed as inhibition in TNF-induced necroptosis pretreated for 0.5 hrs followed by TNF and zVAD.fmk addition measured after 3 hrs by Hoechst 33342/propidium iodide staining-based assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 505.69, ALogP 6.22, HBA 7, HBD 3, PSA 98.83, QED 0.33
Compound (SMILES): Cc1cccc(S(=O)(=O)NCCCCN2CC=C(c3c[nH]c4ccc(F)cc34)CC2)c1
InChIKey: OEOARPDKGPPHKL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 441.57, ALogP 4.46, HBA 3, HBD 2, PSA 65.2, QED 0.51
Compound (SMILES): CC(C)(C)OC(=O)NC1CCN(C(=O)c2nc3c(C(N)=O)cc(F)cc3[nH]2)C1
InChIKey: RHUVGODSRRNUTA-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 > 100 nM (pChEMBL 7)
Descriptors: MW 391.4, ALogP 1.54, HBA 5, HBD 3, PSA 130.41, QED 0.73
Compound (SMILES): C[C@H](NC(=O)C(CC(=O)C(S)Cc1ccccc1)Cc1ccccc1)C(=O)O
InChIKey: XDSJNASITJRLKQ-IJNIYJAUSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of recombinant human neprilysin using Suc-Ala-Ala-Phe-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 399.51, ALogP 2.93, HBA 4, HBD 3, PSA 83.47, QED 0.54
Compound (SMILES): NCc1c(-c2ccccc2)c(C(=O)O)c2ccccn12
InChIKey: VMUJASMKVZSIID-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Non noncompetitive inhibition of human COX-2 preincubated for 5 mins followed by arachidonic acid substrate addition by Lineweaver-Burk plot analysis
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 266.3, ALogP 2.76, HBA 3, HBD 2, PSA 67.73, QED 0.77
Compound (SMILES): COc1ccc(N(C)c2cnc(SCc3ccccc3F)n2-c2ccc(F)cc2)cc1OC
InChIKey: FGPFAMGSKPYXBQ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 transfected in HEK293 cells assessed as cAMP accumulation after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 467.54, ALogP 6.23, HBA 6, HBD 0, PSA 39.52, QED 0.29
Compound (SMILES): O=C(Cn1c(-c2cccnc2)cc2ccccc21)NCc1ccccn1
InChIKey: AJJJGWBGCBQBHY-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of PK-tagged human Trkalpha expressed in human U2OS cells assessed as reduction in beta NGF-induced EA-tagged SHC1 recruitment pretreated for 1 hr followed by beta NGF stimulation measured after 3 hrs by PathHunter assay
Measurement: IC50 > 81010 nM (pChEMBL 4.091000080108643)
Descriptors: MW 342.4, ALogP 3.41, HBA 4, HBD 1, PSA 59.81, QED 0.6
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C)C(C)C
InChIKey: FGZMXSWADGTKRR-IFLLZMBLSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 1013.34
Compound (SMILES): NCc1cccc(CN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)c1
InChIKey: MUQGXMRSNYTSLA-FTJBHMTQSA-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 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 412.58, ALogP 4.13, HBA 4, HBD 2, PSA 54.18, QED 0.64
Compound (SMILES): Cc1ccnc([C@@H](C)Oc2cc3oc(=O)n(CCC(=O)O)c3cc2Cl)c1.NC(CO)(CO)CO
InChIKey: MGOBVGNABCEZFE-RFVHGSKJSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of full length human KMO expressed in HEK293 cells using kynurenine as substrate measured after 20 hrs by LC-MS/MS analysis
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 376.8, ALogP 3.57, HBA 6, HBD 1, PSA 94.56, QED 0.71
Compound (SMILES): Cc1ccc(Oc2ccc(-c3ccn4c(CC5CC5)nnc4c3C(C)C)cc2F)c(C)n1
InChIKey: VZKZTIZJJDKWCL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity to human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes by scintillation proximity assay
Measurement: Kd = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 430.53, ALogP 6.42, HBA 5, HBD 0, PSA 52.31, QED 0.35
Compound (SMILES): CCN1c2cc(S(=O)(=O)O)ccc2/C(=C\C=C\C=C\C2=[N+](CC)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C1(C)CCCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCCCCCCn1cnc2c(Br)c(Br)c(Br)c(Br)c21)C(=O)O
InChIKey: MTDHUZHEHPUPJT-AMAAKMFZSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: Binding affinity to bovine serum albumin by fluorescence anisotropy based method
Measurement: Kd = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 2019.41
Compound (SMILES): CSc1c(Cl)c2c(Cl)cc(C(N)=O)nc2n1C1CCCNC1
InChIKey: QWCBDDMORRCKOO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues by TR-FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 359.28, ALogP 3.09, HBA 5, HBD 2, PSA 72.94, QED 0.83
Compound (SMILES): COc1cc(C2(C)CCCc3nc(SCc4ncccn4)n(-c4ccc(F)cc4)c32)ccc1F
InChIKey: QRDWMRGLTWHRJP-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at TGR5 in mouse STC1 cells assessed as increase in cAMP accumulation after 40 mins by mass spectrometric method
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 478.57, ALogP 5.88, HBA 6, HBD 0, PSA 52.83, QED 0.32
Compound (SMILES): C=C[C@H]1CN(CC(N)=O)C(=O)[C@@H]2CCC[C@H]1N2S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: MYBGMZPTKMZRPQ-XZJROXQQSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Displacement of 5-(3-(4-(((5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-5-vinyl-3,10-diazabicyclo[4.3.1]decan-3-yl)methyl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3,10-dihydroanthracen-9-yl)benzoate from human FKBP12 after 30 mins by fluorescence polarization assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 446.36, ALogP 2.03, HBA 4, HBD 1, PSA 100.78, QED 0.7
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4c(F)cccc4F)nc3C2=O)COc2cc(C#N)ccc21
InChIKey: VSJUXFJBFAXXMA-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 = 1.778 nM (pChEMBL 8.75)
Descriptors: MW 463.44, ALogP 2.5, HBA 6, HBD 0, PSA 91.46, QED 0.6
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)[C@@H]1CCCN1C(=O)c1ccc(S(N)(=O)=O)cc1
InChIKey: DDUJSLXJKGYGCG-OQDYUIEKSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 catalytic activity pre-incubated for 15 mins followed by 4-NPA substrate addition and measured every 12 to 15 secs for 5 mins by spectrophotometry
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 552.69, ALogP 4.11, HBA 6, HBD 2, PSA 127, QED 0.55
Compound (SMILES): O=C(NCCc1c[nH]cn1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIKey: YRXSFTWVLJOCAJ-PXNSSMCTSA-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 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 466.51, ALogP 3.02, HBA 6, HBD 3, PSA 97.5, QED 0.47
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3ncnc4sccc34)cc2)CC1
InChIKey: UDVJBRYBBSVDDS-UHFFFAOYSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of human CDK9/Cyclin K using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 448.56, ALogP 3.16, HBA 8, HBD 3, PSA 102.07, QED 0.42
Compound (SMILES): CN1CC2CN(Cc3c2c2ccccc2n3Cc2ccc(C(=O)NO)cc2)C1=O
InChIKey: OTQUQELEODAVON-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC8 (1 to 377 residues) expressed in baculovirus-infected insect cells using RHK(Ac)K(Ac)AMC as substrate after 60 mins by fluorimeter
Measurement: Ki = 528 nM (pChEMBL 6.28000020980835)
Descriptors: MW 390.44, ALogP 2.77, HBA 4, HBD 2, PSA 77.81, QED 0.53
Compound (SMILES): CCc1cc2c(Nc3c[nH]nc3C(=O)Nc3ccc(CN4CCOCC4)cc3)ncnc2s1
InChIKey: VUVZPZAXDNURQR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 1.56 nM (pChEMBL 8.8100004196167)
Descriptors: MW 463.57, ALogP 3.8, HBA 8, HBD 3, PSA 108.06, QED 0.38
Compound (SMILES): Cn1nnc2c(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)ncn2c1=O
InChIKey: NXUMKDNIMSUOBL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 91.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 377.39, ALogP -1.56, HBA 9, HBD 2, PSA 154.34, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)NO)cc1NCc1ccc(-c2ccccc2)cc1
InChIKey: BOTCGIHEDMLQAP-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human full length C-terminal His-tagged HDAC8 expressed in Escherichia coli BL21(DE3) using fluor de Lys(R) as substrate after 90 mins by fluorimetric analysis
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 332.4, ALogP 4.39, HBA 3, HBD 3, PSA 61.36, QED 0.48
Compound (SMILES): CN1CCN(c2nc(N)nc(Cc3ccc(Cl)cc3)n2)CC1
InChIKey: ZPWOVXTUXQRYTL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cells
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 318.81, ALogP 1.45, HBA 6, HBD 1, PSA 71.17, QED 0.92
Compound (SMILES): Cn1c([C@H](CC2CCCCC2)N2C(=O)CN(c3ccc(Oc4ccccc4)cc3)C2=O)nc2ccc(C(=O)O)cc21
InChIKey: OINPZZXOEUWUQB-NDEPHWFRSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Inhibition of GW4064-induced fluorecein-labeled SRC2-2 coactivator recruitment in GST-tagged FXR LBD (unknown origin) by Lanthascreen TR-FRET assay
Measurement: IC50 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 552.63, ALogP 6.54, HBA 6, HBD 1, PSA 104.97, QED 0.25
Compound (SMILES): O=C(O)c1ccc2nc(N3CCC(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)sc2c1
InChIKey: CFMSSBPIIYAKIY-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at recombinant human GST-tagged FXR ligand binding domain (193 to 472 residues) expressed in baculovirus infected insect cells assessed as induction of interaction with biotin labelled SRC-1 after 1 hr by HTRF assay
Measurement: EC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 544.46, ALogP 7.02, HBA 7, HBD 1, PSA 88.69, QED 0.27
Compound (SMILES): Cc1ccc2nc(-c3ccc(Cl)cc3)c(NCc3ccccc3)n2c1
InChIKey: IXKKCSZNKYTLAL-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR expressed in human HeLa cells co-expressing BSEP after 24 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 347.85, ALogP 5.58, HBA 3, HBD 1, PSA 29.33, QED 0.52
Compound (SMILES): O=C(COc1ccc(C(=O)Nc2cccc(Cl)c2)cc1)NCc1ccc(OP(=O)(O)O)c(OP(=O)(O)O)c1
InChIKey: MNOHNXIZEYVUIN-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P42229
Assay: Displacement of 5-carboxyfluorescein-GY(PO3H2)LVLDKW from STAT5A SH2 domain (unknown origin) pretreated for 1 hr followed by fluorescent tracer addition after 1 hr by fluorescence polarization assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 586.81, ALogP 3.23, HBA 7, HBD 6, PSA 200.95, QED 0.18
Compound (SMILES): O=C1C[C@@H](c2c[nH]c3cc(Cl)c(F)cc23)C(=O)N1
InChIKey: HXMKSWGNEVHRHC-LURJTMIESA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO-1 using L-Trp as substrate after 15 mins by PDMAB-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 266.66, ALogP 2.09, HBA 2, HBD 2, PSA 61.96, QED 0.78
Compound (SMILES): Cc1cccc(OC(=O)N2CC(NC(=O)c3sc4nnc(C)c(C)c4c3N)C2)c1
InChIKey: INFRTEDKLIQGEK-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 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 411.49, ALogP 2.81, HBA 7, HBD 2, PSA 110.44, QED 0.69
Compound (SMILES): Cc1cc(Nc2cc(Cl)cc(-c3ccc(C#N)cc3)c2)nc(N)n1
InChIKey: WTQCYDOWXOCAOZ-UHFFFAOYSA-N
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P17707
Assay: Inhibition of recombinant human N-terminal His6-tagged AdoMetDC expressed in Escherichia coli BL21/DE3 cells at pH 7.2 by RapidFire-MS-based enzyme activity assay
Measurement: IC50 > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 335.8, ALogP 4.3, HBA 5, HBD 2, PSA 87.62, QED 0.74
Compound (SMILES): Cc1cc(Nc2nc(C(=O)N(C)C3CCCNC3)nc3ccc(Cl)cc23)n[nH]1
InChIKey: OHLYPLBEOXXARL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of human PAK4 kinase domain using coumarin and fluorescein-labeled ser/thr20 peptide as substrate preincubated for 15 mins followed by ATP addition measured after 60 mins by Z'-Lyte assay
Measurement: Ki = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 399.89, ALogP 2.88, HBA 6, HBD 3, PSA 98.83, QED 0.62
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2ccc(C(=O)O)cn2)C3=O)cc(C)c1Cl
InChIKey: BNPXLHOIICOUNR-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 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 660.6, ALogP 7.74, HBA 7, HBD 1, PSA 102.48, QED 0.17
Compound (SMILES): CCS(=O)(=O)c1cnc2c(c1)-c1cn(C)c(=O)cc1OCCCCc1cc(Cl)ccc1O2
InChIKey: DWSPVJWMVBWDOF-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 474.97, ALogP 4.4, HBA 7, HBD 0, PSA 87.49, QED 0.55
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc3c(c2)CC(=O)N3C)cc1N[C@@H](c1ccccc1)[C@H](O)CO
InChIKey: GSQGOUWOHGQEKS-QPPBQGQZSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using fluorescent labelled IPTSPITTTYFFFKKK peptide as substrate after 60 mins by caliper assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 461.52, ALogP 2.21, HBA 7, HBD 5, PSA 126.82, QED 0.35
Compound (SMILES): COC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)c(NC(=O)c4ccccc4)c3)cc1CC2
InChIKey: CJPDFTDKSYEQJF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK (unknown origin) by ELISA
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 494.52, ALogP 5.94, HBA 5, HBD 2, PSA 84.5, QED 0.34
Compound (SMILES): O[C@H]1CC[C@H](Nc2ccc(-c3ccn4c(CC(F)(F)F)nnc4c3Cl)cc2Cl)CC1
InChIKey: CKPDPPZRMSOYJQ-JOCQHMNTSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity to human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes by scintillation proximity assay
Measurement: Kd = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 459.3, ALogP 5.52, HBA 5, HBD 2, PSA 62.45, QED 0.54
Compound (SMILES): N#Cc1ccc(/C=C/C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: RUDKTTVMPVEEGS-BJMVGYQFSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase-1 preincubated for 10 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 1892.3 nM (pChEMBL 5.71999979019165)
Descriptors: MW 327.37, ALogP 1.86, HBA 4, HBD 2, PSA 113.05, QED 0.83
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)NC(CN)c3ncc(CO)s3)[nH]2)cc1F
InChIKey: NRGUFSUZRVPWQZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using mephenytoin as substrate after 60 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 374.44, ALogP 2.51, HBA 5, HBD 4, PSA 104.03, QED 0.53
Compound (SMILES): OC[C@H](Nc1cnc(-c2cc(Cl)ccc2O)c(-c2ccc3[nH]ccc3c2)c1)c1ccccc1
InChIKey: DOJMMERTORDDRM-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 455.95, ALogP 6.4, HBA 4, HBD 4, PSA 81.17, QED 0.24
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)C[C@H](CC)N1C(=O)O[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: KSPXRTYMEVDHAB-FOQIAJMMSA-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 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 710.72, ALogP 7.72, HBA 8, HBD 1, PSA 113.68, QED 0.22
Compound (SMILES): C=CC(=O)Nc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)c(C)c1-c1cc(Nc2ccc(C(=O)N3CCOCC3)cc2)c(=O)n(C)c1
InChIKey: ZPJWMSVEWBWHFO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length recombinant human N-terminal His tagged BKT expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr)4:1 as substrate pretreated for 60 mins followed by substrate addition after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 1697 nM (pChEMBL 5.769999980926514)
Descriptors: MW 647.78, ALogP 6.25, HBA 7, HBD 3, PSA 121.77, QED 0.19
Compound (SMILES): CCS(=O)(=O)Nc1cnc2c(c1)-c1cn(C)c(=O)cc1OCCCCc1cc(Cl)ccc1O2
InChIKey: KDSKWYPIXDDXEG-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 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 489.98, ALogP 4.37, HBA 7, HBD 1, PSA 99.52, QED 0.59
Compound (SMILES): CC(C)c1ccc(N2CCc3cc(O)ccc3[C@@]2(c2ccc(/C=C/C(=O)O)cc2)C(F)(F)F)cc1
InChIKey: SBEGDEXXUUFRSH-MPIVTIOSSA-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 = 1138 nM (pChEMBL 5.940000057220459)
Descriptors: MW 481.51, ALogP 6.48, HBA 3, HBD 2, PSA 60.77, QED 0.41
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1cccc(O)c1)O2
InChIKey: BZORFTVKUNKBQY-APSNUPSMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 36300 nM (pChEMBL 4.440000057220459)
Descriptors: MW 298.29, ALogP 3.03, HBA 5, HBD 1, PSA 64.99, QED 0.88
Compound (SMILES): CC1CCc2c(sc3nc(Cc4ccc(-c5ccccc5)cc4)[nH]c(=O)c23)C1
InChIKey: KCAFPWPSNOUINW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His/thioredoxin-tagged human recombinant BRD4 bromodomain-1 (43 to 166 residues) expressed in Escherichia coli BL21 Star (DE3) pre-incubated for 30 mins followed by biotinylated histone peptide H4 addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.52, ALogP 5.37, HBA 3, HBD 1, PSA 45.75, QED 0.51
Compound (SMILES): CC(=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(=O)N[C@H]1CSSC[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(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: OBCZAOGMEUMIQZ-OXENOOMASA-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 = 39300 nM (pChEMBL 4.409999847412109)
Descriptors: MW 2518.98
Compound (SMILES): C=C[C@H]1CN(C)C(=O)[C@@H]2CCC[C@H]1N2S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: NPNGPTDYYAAKGB-XZJROXQQSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Displacement of 5-(3-(4-(((5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-5-vinyl-3,10-diazabicyclo[4.3.1]decan-3-yl)methyl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3,10-dihydroanthracen-9-yl)benzoate from human FKBP12 after 30 mins by fluorescence polarization assay
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 403.33, ALogP 3.18, HBA 3, HBD 0, PSA 57.69, QED 0.73
Compound (SMILES): CCC(CC)(c1ccc(O)cc1)c1ccc(O)c(O)c1
InChIKey: ZRDAAOBPIXJTTG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at CMX-GAL4N fused human ERalpha expressed in HEK293 cells assessed as reduction in E2 induced response by luciferase reporter gene assay
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 272.34, ALogP 3.91, HBA 3, HBD 3, PSA 60.69, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)C[C@@H](C)C(=O)N[C@@H]2C(=O)N3CCCN3Cc3ccccc32)cc1
InChIKey: UQLFFKMASPYAJT-VGSWGCGISA-N
Target: Signal peptide peptidase-like 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCT8
Assay: Inhibition of human SPPL2a expressed in HEK293 cells using GAL4-VP16 fusedTNFalpha (1 to 76)-NTF as substrate after 24 hrs by Bright-Glo luciferase reporter gene assay
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 420.51, ALogP 2.78, HBA 4, HBD 2, PSA 81.75, QED 0.78
Compound (SMILES): CC(C)COC(=O)c1ccc(NC(=O)COc2ccccc2Cl)cc1
InChIKey: QIFANGYKEQUINS-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 361.83, ALogP 4.17, HBA 4, HBD 1, PSA 64.63, QED 0.75
Compound (SMILES): CCN(CC)CCCNc1cc2nc3n(c(=O)c2cc1F)CC/C3=C\c1ccc(C(C)C)cc1
InChIKey: GZSNGNPLURZQGM-CJLVFECKSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of His-tagged BLM (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as reduction in BLM helicase unwinding activity using 5'-biotin labeled forked-DNA as substrate after 1 hr by PAGE analysis
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 462.61, ALogP 5.75, HBA 5, HBD 1, PSA 50.16, QED 0.41
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)NS(=O)(=O)c1ccccc1)c1cn(Cc2ccc(-c3ccccc3)cc2)c2ccccc12
InChIKey: PITRLHVYHMCCTK-UMSFTDKQSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of N-terminal FAM-labeled Bid-BH3 peptide binding to Bcl2 (unknown origin) preincubated for 30 mins followed by N-terminal FAM-labeled Bid-BH3 peptide addition measured after 20 mins by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 613.74, ALogP 6.2, HBA 5, HBD 2, PSA 97.27, QED 0.19
Compound (SMILES): CCCOC(=O)[C@]1(c2ccccc2)C[C@@H]1CN1CCC(O)(c2ccc(Cl)cc2)CC1
InChIKey: VFHCSNDHEQBRLY-BWKNWUBXSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 150 mins by liquid scintillation counting method
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 427.97, ALogP 4.53, HBA 4, HBD 1, PSA 49.77, QED 0.66
Compound (SMILES): Cc1ccc(F)c(-c2cc(Nc3ccnc4cn(CC(N)=O)nc34)c(C)cn2)c1
InChIKey: XVQAQEFIHMZUMY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant N-terminal GST tagged human ALK5 (200 to 503 residues) expressed in baculovirus expression system using FAM-NH2-KVLTQMGSPSIRCSS[PO4]VS peptide as substrate after 90 mins by LanthaScreen TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 390.42, ALogP 3.48, HBA 6, HBD 2, PSA 98.72, QED 0.54
Compound (SMILES): Cl.Cn1c(N2CCN[C@H](c3ccc(Cl)cc3)C2)nc(-c2ccncc2)cc1=O
InChIKey: BJSDURLGNHXRQM-FERBBOLQSA-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 381.87, ALogP 2.65, HBA 6, HBD 1, PSA 63.05, QED 0.76
Compound (SMILES): CCOc1cc(/C=C2\Oc3ccc(I)cc3C2=O)ccc1O
InChIKey: DYVAQTMXYZUFFL-PXNMLYILSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of recombinant GST-tagged DRAK2 (unknown origin) autophosphorylation after 2 hrs by ADP-glo assay
Measurement: IC50 = 42520 nM (pChEMBL 4.369999885559082)
Descriptors: MW 408.19, ALogP 4.01, HBA 4, HBD 1, PSA 55.76, QED 0.62
Compound (SMILES): Cc1[nH]nc(Nc2cc(N3CCCCC3)nc(Nc3ccc(NC(=O)C4CC4)cc3)n2)c1C
InChIKey: RHNIXDLVJSTVQS-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of RIPK1 in mouse L929sA cells transfected with human Fas assessed as inhibition in TNF-induced necroptosis pretreated for 0.5 hrs followed by TNF and zVAD.fmk addition measured after 3 hrs by Hoechst 33342/propidium iodide staining-based assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 446.56, ALogP 4.64, HBA 7, HBD 4, PSA 110.86, QED 0.42
Compound (SMILES): N#C[Se]Cc1cccc(C[Se]C#N)c1
InChIKey: RCCGBCGNACEUJT-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of CYP1B1 (unknown origin) expressed in Escherichia coli DH5alpha coexpressing human NADPH-P450 reductase using 7-Ethoxyresorufin as substrate up to 6 mins in presence of NADP+ by spectrofluorometric analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 314.11
Compound (SMILES): c1ccc2c3c([nH]c2c1)CC(NC1CCCC1)CC3
InChIKey: JNWSPWONWPCWLI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 254.38, ALogP 3.56, HBA 1, HBD 2, PSA 27.82, QED 0.84
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Oc3ccc4ccccc4c3)c(C#N)c2)cc1
InChIKey: XLRISFAORWYVBT-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human recombinant GST-tagged Lp-PLA2 (47 to 429 residues) expressed in Escherichia coli Rosetta(DE3) pLysS using 2-thio-PAF as substrate preincubated for 30 min followed by substrate addition measured every minute for 10 mins by DNTB reagent based assay
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 457.51, ALogP 5.26, HBA 5, HBD 2, PSA 108.29, QED 0.41
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3nc(-c4c(C)cc(OCCCS(C)(=O)=O)cc4C)nn3c2)cc1
InChIKey: ZJTPBBJGTXYTGN-VWLOTQADSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Competitive displacement of [3H]-TAK-875 from full length human recombinant GPR40 expressed in HEK293 cell membranes after 2 hrs by scintillation counting
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 575.69, ALogP 4.99, HBA 8, HBD 1, PSA 120.09, QED 0.19
Compound (SMILES): CC[C@H](CO)NC(=O)c1cccc(-c2cnc3ccc(Cl)nn23)c1
InChIKey: DPVHKRYDZPCZCT-CYBMUJFWSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.8, ALogP 2.55, HBA 5, HBD 2, PSA 79.52, QED 0.75
Compound (SMILES): O=C1C=CC(=O)c2c1ccc1c2c(=O)oc2ccc(Cl)cc21
InChIKey: MOMNNNKTYVBAPP-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of recombinant human full length GST-tagged CDC25A expressed in Escherichia coli BL21-DE3 pLysS using 3-O-methylfluorescein phosphate as substrate after 2 hrs by fluorimetric analysis
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 310.69, ALogP 3.53, HBA 4, HBD 0, PSA 64.35, QED 0.47
Compound (SMILES): Cc1nccn1CCOc1ccc(N2C(=O)c3ccccc3NC2c2ccccn2)cc1
InChIKey: JJKUKSUXVBVISR-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Inhibition of atrovastatin-PEG3-FITC binding to PDEdelta (unknown origin) incubated for 60 mins by fluorescence anisotropy assay
Measurement: Kd = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 425.49, ALogP 4.44, HBA 6, HBD 1, PSA 72.28, QED 0.49
Compound (SMILES): CN1c2ccccc2C(n2cncn2)c2ccccc21
InChIKey: HAFYMZVHLNXUIY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 262.32, ALogP 3, HBA 4, HBD 0, PSA 33.95, QED 0.68
Compound (SMILES): COc1cc(Nc2cc(-c3ccccc3)nc3c2C(=O)NCC3)ccc1C(=O)O
InChIKey: SKRZEXBPEPMKCF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B1 using [3H]-cAMP as substrate preincubated for 15 mins followed substrate addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 389.41, ALogP 3.48, HBA 5, HBD 3, PSA 100.55, QED 0.62
Compound (SMILES): CC(=O)NCC(=O)N1[C@@H]2CC[C@H]1c1cc(Nc3ncc(C(F)(F)F)c(NC4CCC4)n3)ccc12
InChIKey: RYYNGWLOYLRZLK-MOPGFXCFSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Binding affinity to Wee1 (unknown origin) assessed as dissociation constant
Measurement: Kd = 78.7 nM (pChEMBL 7.099999904632568)
Descriptors: MW 474.49, ALogP 4.06, HBA 6, HBD 3, PSA 99.25, QED 0.58