lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1c2cccc(Cl)c2oc2c(Cc3ccc4c(c3)OCO4)[nH]c(-c3nccs3)c12
InChIKey: LOLYVOLFYVSVMS-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5A1 catalytic domain (535 to 860 residues) expressed in Escherichia coli BL21 using 3H-cGMP as substrate after 15 mins by liquid scintillation counting
Measurement: IC50 = 2.09 nM (pChEMBL 8.680000305175781)
Descriptors: MW 436.88, ALogP 5.37, HBA 6, HBD 1, PSA 77.35, QED 0.41
Compound (SMILES): O=C(NCCCN1CCN(c2ccccc2F)CC1)c1ccccn1
InChIKey: WSSGGWJDFPMJAN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from serotonin 5-HT1A receptor in Sprague-Dawley rat brain cortex homogenates incubated for 30 mins by liquid scintillation spectrometry
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 342.42, ALogP 2.16, HBA 4, HBD 1, PSA 48.47, QED 0.82
Compound (SMILES): CCN1CC(C(=O)NCCCc2ccc(Cl)c(Cl)c2)=C(NCCOC(C)C)C1=O
InChIKey: ZQKONJDKUPQIRR-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase in human HT1080 cells using HDL as substrate pretreated for 10 mins followed by substrate addition and measured after 30 mins by LC/MS/MS analysis
Measurement: IC50 = 945 nM (pChEMBL 6.03000020980835)
Descriptors: MW 442.39, ALogP 3.17, HBA 4, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): CC(C)CCn1cnc2c(Nc3ccc(Cl)cc3)nc(N[C@H]3CC[C@H](N)CC3)nc21
InChIKey: ZSOHVWILRHPULK-SAABIXHNSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 427.98, ALogP 4.95, HBA 7, HBD 3, PSA 93.68, QED 0.49
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1-c1ccc(C(=O)NCC(=O)N(C)C)cc1
InChIKey: NFEJTWLAGMQEHL-RRPNLBNLSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full length recombinant human PDE4B1 expressed in Sf21 insect cells using cAMP as substrate by scintillation proximity assay
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 556.71, ALogP 5.03, HBA 5, HBD 1, PSA 91.31, QED 0.38
Compound (SMILES): Cl.Fc1ccc(Cl)c(OCCNCc2cccc(Cl)c2)c1
InChIKey: ZDAMJJLTDPKGQL-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of 7-methoxy-[3H]-prazosin from human alpha1B-adrenoreceptor expressed in CHOK1 cell membranes after 60 mins by TopCount liquid scintillation counting method
Measurement: Ki > 120 nM (pChEMBL 6.921000003814697)
Descriptors: MW 314.19, ALogP 4.3, HBA 2, HBD 1, PSA 21.26, QED 0.8
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)C(C)n1ccnc1CN3S(C)(=O)=O
InChIKey: SAHLWKITOGRFIY-UHFFFAOYSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A polymerase infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 468.51, ALogP 3.68, HBA 6, HBD 1, PSA 97.44, QED 0.49
Compound (SMILES): COC(=O)[C@H](CC(C)C)N1C(=O)S/C(=C\c2ccc(Oc3cc(C)c(Cl)c(C)c3)cc2)C1=O
InChIKey: XXYMDMKVDWSWEF-GAASDFDMSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak-BH3 peptide binding to MCL1 (172 to 371 residues) (unknown origin) by fluorescence polarization competition assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 488.01, ALogP 6.37, HBA 6, HBD 0, PSA 72.91, QED 0.33
Compound (SMILES): Cc1cc(-n2cc3c(n2)CN(C(=O)c2cc(S(C)(=O)=O)ccc2O[C@@H](C)C(F)(F)F)C3)ccn1
InChIKey: UYQCGOZYZBQFLW-AWEZNQCLSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1c expressed in HEK293 cells assessed as reduction in [14C]glycine uptake after 2 hrs by microbeta scintillation counting method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 494.5, ALogP 3.46, HBA 7, HBD 0, PSA 94.39, QED 0.54
Compound (SMILES): CC12CC3CC(C)(C1)CC(NCCCCNCCCCNC(=N)N)(C3)C2.Cl
InChIKey: DYBVLSNEJKHURS-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat brain GluN1/GluN2B receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate/glycine-induced channel current by two electrode voltage clamp method
Measurement: IC50 = 432.7 nM (pChEMBL 6.360000133514404)
Descriptors: MW 363.59, ALogP 2.96, HBA 3, HBD 5, PSA 85.96, QED 0.22
Compound (SMILES): CNc1ncc2c(-c3ccc(N4CCN(C)CC4)nc3)nn(Cc3cn(Cc4ccccc4)nn3)c2n1
InChIKey: CXISENKPXGMZEE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of wild-type human partial length TYRO3 (S497 to T814 residues) expressed in bacterial expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 495.6, ALogP 2.37, HBA 11, HBD 1, PSA 105.71, QED 0.36
Compound (SMILES): CC(C)Oc1ccc(-c2n[nH]c3ccc(NC(=O)[C@]4(S(C)(=O)=O)CCN(CC(=O)N5CC=C(c6ccc(-c7ncn(C)n7)cc6)CC5)C4)cc23)cn1
InChIKey: PKQHIVDUFZWMMH-QNGWXLTQSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1 (unknown origin) using peptide substrate measured after 45 mins by IMAP assay
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 723.86, ALogP 3.95, HBA 11, HBD 2, PSA 168.3, QED 0.22
Compound (SMILES): CC(C)n1cnc2c(Nc3ccc(Br)cc3)nc(N[C@H]3CC[C@H](N)CC3)nc21
InChIKey: XEZMGFOBOLLVLT-KOMQPUFPSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST/His6-fused recombinant human FLT3 (R571 to S993 residues) ITD mutant expressed in Sf9 insect cells using poly (Ala,Glu,Lys,Tyr) 6:2:5:1 hydrobromide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 444.38, ALogP 4.6, HBA 7, HBD 3, PSA 93.68, QED 0.53
Compound (SMILES): CCCc1cncc2c1CC[C@@H]1CNCCN21
InChIKey: VYXNIKAQYHJXKC-GFCCVEGCSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at 5-HT2BR (unknown origin) transfected in human HEK293 cells by IP3 accumulation assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 231.34, ALogP 1.76, HBA 3, HBD 1, PSA 28.16, QED 0.84
Compound (SMILES): O=C(NO)c1cccc(S(=O)(=O)NCCc2ccccc2)c1
InChIKey: JAKWUGLUSDOLNE-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 320.37, ALogP 1.33, HBA 4, HBD 3, PSA 95.5, QED 0.55
Compound (SMILES): CCn1c2ccccc2c2cc(C(=O)NCc3ccc(S(C)(=O)=O)cc3)ccc21
InChIKey: ASTPGACVFVRHDR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((20-methoxy-[1,10-biphenyl]-4-yl)methyl)benzenesulfonamide -induced co-activator europium-labeled SRC1 peptide recruitment after 1 hr by LANCE-FRET assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 406.51, ALogP 4.15, HBA 4, HBD 1, PSA 68.17, QED 0.54
Compound (SMILES): O=C(NCC(Cc1ccc(F)cc1)N1CCC(C(F)(F)F)C1)C1(c2ccc(F)cc2)CCCC1
InChIKey: KUCKGTYCUCCWBF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at full length human TRPA1 at holding potential of 15 mV measured after 1 min by PatchXpress electrophysiology assay
Measurement: IC50 = 1451 nM (pChEMBL 5.840000152587891)
Descriptors: MW 480.52, ALogP 5.39, HBA 2, HBD 1, PSA 32.34, QED 0.54
Compound (SMILES): Cc1cc(C(=O)N[C@H]2C/C=C/CO[C@H]3CCN(C3)C(=O)CC[C@@H](C=O)NC(=O)[C@H](Cc3ccc(F)cc3)NC2=O)no1
InChIKey: BYVGYYMLWXAQPH-WXJHPKIDSA-N
Target: Genome polyprotein (SINGLE PROTEIN), rhinovirus B14
UniProt: P03303
Assay: Inhibition of Human rhinovirus serotype 14 3C protease preincubated for 1 hr followed by Cys(PT14M)-Ala-Ile-Phe-Gln'Gly-Pro-Asp-Phe(4-NH2)-OH substrate addition measured after 1 hr by fluorescence lifetime readout assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 583.62, ALogP 0.99, HBA 8, HBD 3, PSA 159.94, QED 0.35
Compound (SMILES): Cn1cncc1C(O)(c1ccnc(C(F)(F)F)c1)c1ccc2nc(Cl)c(-c3ccccc3)c(Cl)c2c1
InChIKey: XCQNRTOVPWROJO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of 1,8-ANS from human N-terminal His-tagged RORgammat LBD (850 to 1635 residues) expressed in Escherichia coli by thermofluor assay
Measurement: Kd = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 529.35, ALogP 6.64, HBA 5, HBD 1, PSA 63.83, QED 0.27
Compound (SMILES): COc1cc2c(cc1OC)Nc1ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c1NC2
InChIKey: QRWMPHFMOUEZFY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet (unknown origin) using poly(Glu, Tyr)4:1 substrate and ATP incubated fro 60 mins by ELISA
Measurement: IC50 = 29.3 nM (pChEMBL 7.53000020980835)
Descriptors: MW 570.58, ALogP 5.45, HBA 9, HBD 4, PSA 135.73, QED 0.2
Compound (SMILES): O=C(O)[C@H](O)Cc1ccc(O)c(O)c1
InChIKey: PAFLSMZLRSPALU-MRVPVSSYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Binding affinity to KDM6B (unknown origin) assessed as inhibition constant
Measurement: Ki = 7110 nM (pChEMBL 5.150000095367432)
Descriptors: MW 198.17, ALogP 0.09, HBA 4, HBD 4, PSA 97.99, QED 0.52
Compound (SMILES): O=C(Cn1ccc2ccccc21)Nc1cnn(Cc2ccccc2)c1
InChIKey: LQPOBUNKXIAHCJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Mus musculus
UniProt: P28028
Assay: Inhibition of full-length GST-tagged mouse BRAF V600E mutant using recombinant human full length N-terminal His-tagged MEK1 as substrate preincubated for 1 hr followed by substrate addition measured after 25 mins by Nu-page gel-based phosphor screen analysis
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 330.39, ALogP 3.52, HBA 4, HBD 1, PSA 51.85, QED 0.61
Compound (SMILES): CCc1ccc(C2c3[nH]c4ccccc4c(=O)c3CN2c2ncccn2)s1
InChIKey: DRWIDCWXXLOIMG-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of N-terminal GST-tagged full length recombinant human PDE5A1 catalytic domain expressed in Baculovirus infected Sf9 insect cells using FAM-cGMP as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 374.47, ALogP 4.05, HBA 5, HBD 1, PSA 61.88, QED 0.59
Compound (SMILES): CC(=O)Nc1ccc(CC(=O)N2CCC(c3ccc4c(c3)OCO4)C2)cc1
InChIKey: PFNFWIPUTVTNTL-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH after 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.42, ALogP 2.93, HBA 4, HBD 1, PSA 67.87, QED 0.9
Compound (SMILES): O=c1c2cnn(CC3COC3)c2nc(SCc2cccc(F)c2)n1-c1ccccc1
InChIKey: VMZFKKBREQXYCR-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of human recombinant ALDH1A3 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 422.49, ALogP 3.66, HBA 7, HBD 0, PSA 61.94, QED 0.35
Compound (SMILES): CC1(C)CCC(c2ccc(Cl)cc2)=C(CNC2(Cn3cnc4cc(C(=O)NS(=O)(=O)c5ccc(N[C@H](CCN6CCOCC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)ccc43)CC2)C1
InChIKey: IFHLOQVIDHEHNR-DIPNUNPCSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Bax-derived peptide from Bcl-2 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 999.64, ALogP 9.18, HBA 12, HBD 3, PSA 151.73, QED 0.07
Compound (SMILES): CCC1NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: ABAKEZMBVCLREC-KGPNTHSWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of acetyl choline-induced membrane currents pre-incubated for 5 mins prior to acetyl choline pulse at -70 mV potential by two-electrode voltage clamp assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 1487.84
Compound (SMILES): Cn1cc(-c2ccc(=O)n(CCOc3ccnc4cc(OCCCCCS)ccc34)n2)cn1
InChIKey: XVKMYLMSWNIAHF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant human His-tagged c-Met cytoplasmic domain (956 to 1390 residues) expressed in baculovirus expression system using poly (Glu,Tyr)4:1 as substrate after 60 mins by spectrophotometric analysis
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 465.58, ALogP 3.75, HBA 9, HBD 1, PSA 84.06, QED 0.27
Compound (SMILES): CCS(=O)(=O)Nc1ccc2c(c1)-c1c[nH]c(=O)c3c1c(cn3C)CN2c1ccc(F)cc1
InChIKey: SQIYXUFGUUTNPM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 in human H1299 cells stably expressing E2 and HPV16-LCR luciferase reporter incubated for 24 hrs by Bright-Glo luciferase reporter gene assay based BRD4 engagement assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 452.51, ALogP 4.09, HBA 5, HBD 2, PSA 87.2, QED 0.49
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)O)c1ccc(C2CCCCC2)cc1
InChIKey: UJOVMGLSKCABPK-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human PAI-1 assessed as remaining enzyme activity by measuring p-nitroaniline release pre-incubated for 15 mins before 2 nM Spectrozyme tPA substrate addition for 15 mins using 5 nM enzyme and chromogenic substrate S-2288 by spectrophotometry
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 357.84, ALogP 5.34, HBA 2, HBD 2, PSA 66.4, QED 0.78
Compound (SMILES): O=C(O)c1cc(-c2ccc(S(=O)(=O)N3CCNCC3)s2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1
InChIKey: QOLCFFGYLIHPJP-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of MRS4174 from human P2Y14R expressed in CHO cells preincubated for 30 mins followed by MRS4174 addition measured after 30 mins by flow cytometric method
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 563.58, ALogP 3.97, HBA 8, HBD 2, PSA 117.42, QED 0.36
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: XMDFFLGMSCXCQA-XPWALMASSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of recombinant human N-terminal 6His/flag-tagged BMP1 (121 to 721 residues) expressed in CHO cells using ((5-FAM)-ELIDQYDVQRDDSSDGSLED-K(5,6 TAMRA)-CONH2) as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 632.67, ALogP 2.63, HBA 9, HBD 6, PSA 224.81, QED 0.04
Compound (SMILES): CC(C)OCc1ccc2c(c1)c1c3c(c4c5ccccc5[nH]c4c1n2CCO)CNC3=O
InChIKey: OCMCHCVNRKLMAQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Inhibition of recombinant GST-tagged full length human MLK3 KD expressed in baculovirus using myelin basic protein as substrate preincubated for 15 mins measured after 30 mins in presence of [gamma-32P]ATP by scintillation counting
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 427.5, ALogP 4.59, HBA 4, HBD 3, PSA 79.28, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=[Se])Nc2ccccc2Cl)cc1
InChIKey: XAVUUMXOBISVGB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 416.79
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)n2c(OCC(=O)Nc3ccc(S(C)(=O)=O)cc3Cl)nc3ccccc32)c1
InChIKey: ASSDKAOEJMKTBO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type HIV-1 3B reverse transcriptase p66/p51 RNA-dependent DNA polymerase activity expressed in Escherichia coli JM109 assessed as reduction in dTTP incorporation using poly(rA)/oligo(dT)16 as template/primer after 40 mins by PicoGreen dye based spectrofluorometric analysis
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 548.04, ALogP 3.96, HBA 8, HBD 1, PSA 124.43, QED 0.37
Compound (SMILES): O=C(O)CC1CN(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2S1
InChIKey: UOXQKFLDAXTYKE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-tagged human RORgammat ligand binding domain expressed in human Jurkat cells by native IL17 promoter driven luciferase reporter gene assay
Measurement: EC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 533.44, ALogP 4.28, HBA 5, HBD 2, PSA 94.91, QED 0.56
Compound (SMILES): CCc1n[nH]cc1-c1cc2c(s1)C(=O)NC(C)(C)N2C
InChIKey: PWTPFCZIUPMVTG-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human Cdc7 (1 to 574 residues)/human N-terminal GST-tagged DBF4 (1 to 674 residues) expressed in baculovirus expression system using His-tagged MCM2 as substrate preincubated for 10 mins followed by ATP addition by HTRF assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 290.39, ALogP 2.62, HBA 4, HBD 2, PSA 61.02, QED 0.89
Compound (SMILES): CCc1cnc(N2CCC(c3nc(COc4ccc(/C=C5\CC(=O)NC5=O)cc4F)cs3)CC2)nc1
InChIKey: MHXRFQQBYTUUCY-DJKKODMXSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHOK1 cells co-expressing CRE-luciferase after 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 507.59, ALogP 4.03, HBA 8, HBD 1, PSA 97.31, QED 0.38
Compound (SMILES): N#Cc1ccc(O)c(-c2nc(NCc3cnccn3)c3ccccc3n2)c1
InChIKey: QDODJLGZFKWWCO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type recombinant N-terminal GST-tagged human EGFR catalytic domain expressed in Sf9 insect cells using poly-Glu-Tyr (4:1) as substrate after 2 hrs in presence of [gamma-33P]-ATP by filter-binding method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 354.37, ALogP 3.28, HBA 7, HBD 2, PSA 107.61, QED 0.58
Compound (SMILES): COc1cc(/C=C/c2ccc(C3=C(c4ccc(O)cc4)C4CC(S(=O)(=O)Oc5cccc(OC)c5)C3O4)cc2)cc(OC)c1
InChIKey: ZUZIZHOCOWBFKN-BQYQJAHWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha LBD after 2 hrs in absence of light by competitive fluorometric binding assay
Measurement: Ki = 249.29 nM (pChEMBL 6.599999904632568)
Descriptors: MW 612.7, ALogP 6.45, HBA 8, HBD 1, PSA 100.52, QED 0.16
Compound (SMILES): Cn1cc(NC(=O)c2cccc(NC(=O)Nc3cccc(C(=O)Nc4cc(C(=O)Nc5ccc6c(S(=O)(=O)[O-])cccc6c5S(=O)(=O)[O-])n(C)c4)c3)c2)cc1C(=O)Nc1ccc2c(S(=O)(=O)[O-])cccc2c1S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChIKey: SMAMTFVBAGEMII-UHFFFAOYSA-J
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of heparanase (unknown origin) assessed as reduction in AGA*IA cleavage after 3 hrs by WST1 dye based colorimetric assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 1115.13
Compound (SMILES): COc1ccc(-c2c3c4cc(O)c(OC)cc4oc(=O)c3n3ccc4cc(O)c(OC)cc4c23)cc1O
InChIKey: MCNGPKJSANQWHO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) T790M/L858R double mutant preincubated for 30 mins followed by poly (Glu-Tyr) biotinylated peptide substrate addition measured after 30 mins in presence of ATP by ELISA
Measurement: IC50 = 396.7 nM (pChEMBL 6.400000095367432)
Descriptors: MW 499.48, ALogP 5.16, HBA 9, HBD 3, PSA 123, QED 0.28
Compound (SMILES): Cc1ccc2c(c1)CC(C)N2C(=O)c1ccc2c(n1)N(C1CC1)C(C)C(=O)N2C
InChIKey: YBUMBAJJSBIYAF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FITC-JQ1 from His6-tagged BRD4 bromodomain-1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 4 hrs by fluorescence anisotropy method
Measurement: IC50 = 60.7 nM (pChEMBL 7.21999979019165)
Descriptors: MW 390.49, ALogP 3.32, HBA 4, HBD 0, PSA 56.75, QED 0.79
Compound (SMILES): O=C(O)c1ccc(OCCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1O.[Br-]
InChIKey: XMERLHVDQIEEBP-UHFFFAOYSA-N
Target: Alternative oxidase, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q26710
Assay: Inhibition of recombinant Trypanosoma brucei brucei alternative oxidase using ubiquinol-1 as substrate incubated for 2 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 555.68, ALogP 7.58, HBA 3, HBD 2, PSA 66.76, QED 0.11
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(Nc3nccc(-c4ccc(F)cc4Cl)n3)cc2)c1C
InChIKey: MPAQAURRGMTTKV-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of N-terminal GST-HIS6 fusion protein tagged human full length CDK9 (M1 to F372 residues)/N-terminal GST-HIS6 fusion protein tagged human Cyclin-T1 (M1 to K726 residues) expressed in Sf9 cells at 10 uM using TAMRA-Rbtide substrate and ATP incubated for 1 hr by fluorescent polarization assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 473.92, ALogP 5.09, HBA 7, HBD 2, PSA 110.01, QED 0.4
Compound (SMILES): COC1CC(=O)N(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)C1
InChIKey: JDHUWVSIHYESBZ-UHFFFAOYSA-N
Target: CRY2/PER2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15055
Assay: Modulation activity at CRY2/PER2 in human U2OS cells harboring per2-dLuc assessed as activation of per2 activity measured every 100 mins for 5 days by luciferase reporter gene assay
Measurement: EC50 = 1138 nM (pChEMBL 5.940000057220459)
Descriptors: MW 374.39, ALogP 2.68, HBA 4, HBD 1, PSA 54.7, QED 0.75
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(OCC(=O)NCCCCc4ccccc4)cc3)[nH]c2c1=O
InChIKey: QDTWVGMVXSUFAG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from recombinant human adenosine A2B receptor expressed in CHO cell membranes after 75 mins by liquid scintillation counting method
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 475.55, ALogP 3.01, HBA 6, HBD 3, PSA 121.87, QED 0.29
Compound (SMILES): C[C@@H]1[C@H](O)c2ccccc2CCN1CCCCCc1ccccc1
InChIKey: SRXOVLQVRFBFFQ-GCJKJVERSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma 2 receptor in rat liver membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 323.48, ALogP 4.38, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): C[C@H](Oc1cccc(Cl)c1Cl)C(=O)Nc1ccc2oc(-c3cccc(O)c3)nc2c1
InChIKey: CVWRFNCOSFVFCE-LBPRGKRZSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2 using IMP as substrate by spectrophotometric method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 443.29, ALogP 5.91, HBA 5, HBD 2, PSA 84.59, QED 0.4
Compound (SMILES): COc1c(C(=O)Cc2ccccc2)ccc2c1C=CC(C)(C)O2
InChIKey: JQWXIWSOTKQBJX-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha in human HRE-A549 cells pre-incubated for 1 hr before exposure to hypoxia for 24 hrs by HRE-luciferase reporter gene assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 308.38, ALogP 4.3, HBA 3, HBD 0, PSA 35.53, QED 0.79
Compound (SMILES): CN(CC(=O)NCc1cnc2scc(-c3ccc(Br)cc3)n12)C(=O)Cc1ccccc1
InChIKey: XSMPMIVUENKLMP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 assessed as reduction in kynurenine production using L-tryptophan incubated for 60 mins by Ehrlich's reagent based assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 497.42, ALogP 4.14, HBA 5, HBD 1, PSA 66.71, QED 0.42
Compound (SMILES): N#Cc1ccc(NC(=O)c2cc(C(F)(F)c3cncnc3)cc3cccnc23)nc1
InChIKey: LRGMTHXZJBREJP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of EC80 glutamate-induced Ca2+ mobilization by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 402.36, ALogP 3.68, HBA 6, HBD 1, PSA 104.45, QED 0.56
Compound (SMILES): Cc1ccc(C(c2c[nH]c3ccc(C(=O)NNC(=S)Nc4cccc(C)c4)cc23)c2c[nH]c3ccc(C(=O)NNC(=S)Nc4cccc(C)c4)cc23)cc1
InChIKey: LZINONGUZHPZQD-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as reduction in ammonia production using urea as substrate after 15 mins by indophenol method
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 750.95, ALogP 8.02, HBA 4, HBD 8, PSA 137.9, QED 0.06
Compound (SMILES): COC[C@H]1CC[C@@H]2/C1=C\[C@@]1(C)CCC(C(C)C)=C1[C@@H](O[C@H]1O[C@@H]3COC(C)(C)O[C@H]3[C@H](O)[C@H]1O)[C@H](O)[C@@H]2C
InChIKey: LOAPHXVWCJVEPY-XXUMMOLISA-N
Target: 14-3-3 protein zeta/delta (SINGLE PROTEIN), Homo sapiens
UniProt: P63104
Assay: Binding affinity to 14-3-3zeta (unknown origin) assessed as stabilization of protein-protein interaction between 14-3-3zeta and fluorescein-labeled phosphopeptide by measuring Kd of FAM-KRSHpSV-COOH at 40 uM by fluorescence polarization assay (Rvb = 470 +/- 20 nM)
Measurement: Kd = 18 nM (pChEMBL 7.75)
Descriptors: MW 536.71, ALogP 3.33, HBA 8, HBD 3, PSA 106.84, QED 0.46
Compound (SMILES): Cc1ccc(C2CN(C(=O)c3sc4nnc(C)c(C)c4c3N)C2)cc1
InChIKey: VMQYXTUPRJQASQ-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 = 1096 nM (pChEMBL 5.960000038146973)
Descriptors: MW 352.46, ALogP 3.44, HBA 5, HBD 1, PSA 72.11, QED 0.77
Compound (SMILES): COC1CCN(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)C1=O
InChIKey: FPDPQXHQERKGIO-UHFFFAOYSA-N
Target: CRY2/PER2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15055
Assay: Modulation activity at CRY2/PER2 in human U2OS cells harboring per2-dLuc assessed as activation of per2 activity measured every 100 mins for 5 days by luciferase reporter gene assay
Measurement: EC50 = 855 nM (pChEMBL 6.070000171661377)
Descriptors: MW 374.39, ALogP 2.68, HBA 4, HBD 1, PSA 54.7, QED 0.75
Compound (SMILES): COc1ccccc1CCN1CCC(CCc2cccc(OCCF)c2)CC1.Cl
InChIKey: BTSHMWHJJDABNI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG expressed in HEK293 cells after 60 mins by scintillation spectrometry
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 385.52, ALogP 4.93, HBA 3, HBD 0, PSA 21.7, QED 0.58
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cccc(-c3nc(N)nc(Nc4ccc(C(=O)N5CCOCC5)cc4)n3)c2CO)cc1
InChIKey: KWQYMULPFBKJHL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal DYKDDDDK tagged biotinylated activated human recombinant BTK using FITC-labeled Srctide peptide substrate by mobility shift assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 581.68, ALogP 4.38, HBA 9, HBD 4, PSA 155.59, QED 0.25
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: OIYYXEBKWAWQQR-JXUPBUBRSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of KDM4A (unknown origin) expressed in Escherichia coli using biotinylated peptide as substrate pretreated for 15 mins followed by substrate addition by Alphascreen assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 1459.79
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccc(OCCCCCCCN4CCC(CCO)CC4)cc3o2)cc1
InChIKey: DYXDDXZPUGIEEJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat brain AChE using acetylthiocholine iodide as substrate by spectroscopic method
Measurement: IC50 = 67.2 nM (pChEMBL 7.170000076293945)
Descriptors: MW 493.64, ALogP 5.89, HBA 6, HBD 1, PSA 72.14, QED 0.3
Compound (SMILES): CC(C)(C)OC(=O)NCCCNC(=O)[C@]1(C)CCC[C@]2(C)c3cc4occc4cc3C[C@@H](O)[C@@H]12
InChIKey: OLNDKXQMPBUDDL-SXRLTGKGSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08151
Assay: Inhibition of 100 nM SAG-stimulated Gli1 (unknown origin)-mediated transcriptional activity expressed in mouse Shh Light2 cells after 48 hrs by luciferase reporter gene assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 470.61, ALogP 4.44, HBA 5, HBD 3, PSA 100.8, QED 0.56
Compound (SMILES): O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1ccccc1/C=C/c1ccncc1
InChIKey: YAJRAHXZNPLUDN-AATRIKPKSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta expressed in HEK293 cells co-expressing CMX-beta-galactosidase incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.14, ALogP 6.67, HBA 3, HBD 0, PSA 50.27, QED 0.25
Compound (SMILES): N#Cc1c(N)nc(SCc2csc(N)n2)c(C#N)c1-c1ccc(OCC2CC2)cc1
InChIKey: TULZVCNAWDVHRG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 434.55, ALogP 4.19, HBA 9, HBD 2, PSA 134.63, QED 0.53
Compound (SMILES): O=[N+]([O-])c1cc(F)ccc1CC(O)c1ccc(-n2cccn2)cc1
InChIKey: JSFBDFFCGQVJES-UHFFFAOYSA-N
Target: VP1 capsid protein (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q7T664
Assay: Inhibition of Rhinovirus B14 capsid infected in human HeLa Rh cells assessed as reduction in virus-induced cytopathic effect after 3 days by MTS assay
Measurement: EC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 327.31, ALogP 3.2, HBA 5, HBD 1, PSA 81.19, QED 0.58
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1cn(-c2ccc(Cl)cc2)nc1-c1ccccc1
InChIKey: JGOQECCDTGVCPH-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 expressed in 293 cell microsomes preincubated for 15 mins followed by PGH2 substrate addition measured after 3 secs by enzyme immunoassay
Measurement: IC50 = 561 nM (pChEMBL 6.25)
Descriptors: MW 408.87, ALogP 3.11, HBA 5, HBD 2, PSA 76.02, QED 0.4
Compound (SMILES): CCCCCCSc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1
InChIKey: FDGABZCVLHJIBS-FMKGYKFTSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in 1321N1 cells assessed as [3H]-inositol phosphate accumulation measured after 90 mins by anion exchange chromatographic method
Measurement: EC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 584.37, ALogP 0.88, HBA 13, HBD 6, PSA 244.4, QED 0.08
Compound (SMILES): COc1ccc(C/C=C/CCCCc2ccc(O)cc2)cc1OC
InChIKey: WEUBYUXOOVDPJD-FNORWQNLSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Mus musculus
UniProt: Q9JM51
Assay: Inhibition of mPGES1 in mouse 3T3L1 cells assessed as reduction in PGE2 production after 1 hr by ELISA
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 326.44, ALogP 4.92, HBA 3, HBD 1, PSA 38.69, QED 0.52
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)c(-c5ccc(OC)cc5)cc4[C@H]3CC[C@@]21C
InChIKey: WUNRCRRAPBQORR-WRHIHAPESA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 incubated for 45 mins using 7-ethyl-O-resorufin substrate in presence of NADPH regenerating system by fluorescence based ethoxyresorufin-O-deethylase assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 402.53, ALogP 5.29, HBA 3, HBD 2, PSA 49.69, QED 0.67
Compound (SMILES): CCNC(=O)c1cncc(OCCCCN2CCC(c3noc4cc(F)ccc34)CC2)c1
InChIKey: AGVJHFPAJUYTNV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonistic activity at human 5-HT2A receptor assessed as calcium flux after 10 mins by FLIPR assay
Measurement: IC50 = 94.2 nM (pChEMBL 7.03000020980835)
Descriptors: MW 440.52, ALogP 4.15, HBA 6, HBD 1, PSA 80.49, QED 0.5
Compound (SMILES): CC(C)COc1ccccc1CNC(=O)c1c2c(c(Cl)n1C)CCC2
InChIKey: XUTYCDDDHNLXNF-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant human Cav3.1 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 20 mins measured at 10 secs interval for 2 to 6 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 360.89, ALogP 4.13, HBA 3, HBD 1, PSA 43.26, QED 0.84
Compound (SMILES): O=S(=O)(Oc1cccc2ccccc12)C1CC2OC1C(c1ccc(/C=C/c3cc(O)cc(O)c3)cc1)=C2c1ccc(O)cc1
InChIKey: LIMVHYLYRVXWQG-CMDGGOBGSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha LBD after 2 hrs in absence of light by competitive fluorometric binding assay
Measurement: Ki = 211.52 nM (pChEMBL 6.670000076293945)
Descriptors: MW 604.68, ALogP 6.99, HBA 7, HBD 3, PSA 113.29, QED 0.14
Compound (SMILES): CC(c1ccc(Cl)cc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: UARBQYKTGNWZBO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 1 hr by scintillation counting method
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 355.87, ALogP 4.38, HBA 3, HBD 1, PSA 41.03, QED 0.76
Compound (SMILES): O=S(=O)(c1ccc2cc[nH]c2c1)N1CCC[C@@H]1CCN1CCC(Cc2ccc(Cl)cc2)CC1
InChIKey: ZCKQNAVRBFFLMB-XMMPIXPASA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human 5-HT7 receptor by radioligand binding assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 486.08, ALogP 5.32, HBA 3, HBD 1, PSA 56.41, QED 0.49
Compound (SMILES): Cc1cc(Cn2c(N3CCNCC3)nc3ccc(Cl)cc32)cc(C)c1F
InChIKey: HQRYJQRNCCMWFK-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli by fluorescent probe S1 based fluorescence polarization anisotrophy saturation binding assay
Measurement: Kd = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 372.88, ALogP 3.9, HBA 4, HBD 1, PSA 33.09, QED 0.76
Compound (SMILES): C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(Cc5ccccc5)C[C@@]4(C(=O)NCc4ccccc4)[C@@]3(C)C[C@H](O)[C@@]12F
InChIKey: URBHWTJEDKTPDV-FFBWBZOVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant glucocorticoid receptor expressed in insect cells after 24 hrs by scintillation proximity assay
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 586.72, ALogP 5.35, HBA 4, HBD 2, PSA 69.64, QED 0.5
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(N4CCC(C(=O)NO)CC4)ccc3OCC)nc12
InChIKey: MJTPMHFMIZNDEU-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length human recombinant C-terminal His-tagged HDAC2 expressed in baculovirus infected sf9 cells using fluorogenic HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 454.53, ALogP 2.4, HBA 8, HBD 3, PSA 125.37, QED 0.37
Compound (SMILES): CCOc1cc(=O)[nH]cc1-c1ccc(CC(=O)Nc2ccc(CC(C)(C)N)c(C(F)(F)F)c2)c(F)c1
InChIKey: KMHRABISHFQKDA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET using cisbio TK biotin-peptide as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by HTRF assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 505.51, ALogP 5.06, HBA 4, HBD 3, PSA 97.21, QED 0.37
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC3(CC2)CC(=O)c2ccccc23)CC1
InChIKey: UTEIFKCBKHHRHK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 4680 nM (pChEMBL 5.329999923706055)
Descriptors: MW 536.63, ALogP 3.22, HBA 6, HBD 0, PSA 90.89, QED 0.51
Compound (SMILES): CC(C)c1ccc(-c2nc(-c3ccn(Cc4ccc(F)c(F)c4)n3)no2)cc1
InChIKey: HQIBYGBXHLZFED-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant Cav3.2 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.4, ALogP 5.05, HBA 5, HBD 0, PSA 56.74, QED 0.49
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)C(C)=CCCN3S(C)(=O)=O
InChIKey: GRNXSAGOHFXPSU-UHFFFAOYSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A polymerase L31V/Y93H double mutant infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 428.49, ALogP 4.17, HBA 4, HBD 1, PSA 79.62, QED 0.68
Compound (SMILES): CN1CCN(c2nc(NCc3nc4c(F)c(F)ccc4[nH]3)c3ncn(-c4ccncc4)c3n2)CC1
InChIKey: FKIBBDRNAPMRPZ-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1delta expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 476.5, ALogP 2.73, HBA 9, HBD 2, PSA 103.68, QED 0.4
Compound (SMILES): O=C(O)CCc1c(C(=O)O)[nH]c2c(F)c(-c3ccco3)ccc12
InChIKey: BNQDDHWKVHWGRE-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Agonist activity at human GPR17 expressed in human 1321N1 cells assessed as induction of calcium mobilization after 1 hr by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: EC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 317.27, ALogP 3.28, HBA 3, HBD 3, PSA 103.53, QED 0.67
Compound (SMILES): COc1ccccc1N1CCN(CCCOc2c(C)cc(C)cc2C)CC1.Cl
InChIKey: GYTCDYBYSPYDLV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-CT from human 5-HT7 receptor expressed in HEK293 cell membranes after 1 hr
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 368.52, ALogP 4.21, HBA 4, HBD 0, PSA 24.94, QED 0.68
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C(=O)C(C)O)C5)ncc3F)cc2n1C(C)C
InChIKey: KWESYRXPESJXDN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/G1/S-specific cyclin-E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human CDK4/cyclin D1 using ULight-substrate after 1 hr by LANCE assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 507.55, ALogP 4.06, HBA 8, HBD 2, PSA 109.06, QED 0.42
Compound (SMILES): CCOC(=O)C1=C(CN2CCNCC2)NC(c2nccs2)=NC1c1ccc(F)cc1Cl
InChIKey: BRYYFTFRGRHEEG-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of hepatitis B virus capsid assembly infected in human HepG2.215 cells assessed as reduction in viral DNA replication measured on day 7 by real time PCR analysis
Measurement: EC50 > 16400 nM (pChEMBL 4.784999847412109)
Descriptors: MW 463.97, ALogP 2.75, HBA 8, HBD 2, PSA 78.85, QED 0.64
Compound (SMILES): O=S(=O)(c1ccccc1)N(CC(O)Cn1c2ccccc2c2ccccc21)C1CCCCC1
InChIKey: CJSKZLMAYXRZPX-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 using acetyl-C(W8044-Eu)-EVNLDAEFK-QSY7 as substrate measured after 60 mins by time-resolved fluorescence quenching assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 462.62, ALogP 5.18, HBA 4, HBD 1, PSA 62.54, QED 0.41
Compound (SMILES): COc1ccc(Cn2cc(CNC(=O)OCc3cn(Cc4cccc(OC)c4)nn3)nn2)cc1
InChIKey: AJTFUCSEOLSTTJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of Sprague-Dawley rat brain FAAH preincubated for 10 mins followed by [3H]-anandamide substrate addition after 30 mins by liquid scintillation counting method
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 463.5, ALogP 2.41, HBA 10, HBD 1, PSA 118.21, QED 0.38
Compound (SMILES): S=C(SSC(=S)C1CCCCC1)C1CCCCC1
InChIKey: KQILOMACUXWZJZ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human N-terminal His6-tagged and C-terminal Strep-tagged MAGL expressed in Escherichia coli Rosetta using [3H]2-OG as substrate after 10 mins by liquid scintillation counting method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 318.6, ALogP 6.18, HBA 4, HBD 0, PSA 0, QED 0.44
Compound (SMILES): CC#C[C@@H](Cc1nnn[nH]1)c1ccc(OCc2ccc3scc(-c4ccc(OCCC(C)(C)O)cc4C)c3c2)cc1
InChIKey: VSTUWRQZHQVVOB-VWLOTQADSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 assessed as increase in intracellular calcium flux by cell based FLIPR assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 566.73, ALogP 6.86, HBA 7, HBD 2, PSA 93.15, QED 0.17
Compound (SMILES): Clc1cccc2nc3n(c12)C[C@@]1(CN2CCC1CC2)O3
InChIKey: YGWLMJHGCHZIHA-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5-HT3A receptor expressed in HEK293 cells assessed as inhibition of 5-HT-induced calcium flux preincubated for 30 mins prior to 5-HT addition by Fluo-4 AM dye based FLIPR assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 289.77, ALogP 2.55, HBA 4, HBD 0, PSA 30.29, QED 0.75
Compound (SMILES): COc1cc(F)c(CN(CC(=O)NO)Cc2cccc(C(=O)O)c2)c(F)c1
InChIKey: ODURVXOJSFBOBB-UHFFFAOYSA-N
Target: Meprin A subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q16820
Assay: Inhibition of recombinant human meprin beta expressed in yeast using Abz-YVAEAPK(Dnp)G-OH as substrate by fluorescence assay
Measurement: IC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 380.35, ALogP 2.18, HBA 5, HBD 3, PSA 99.1, QED 0.48
Compound (SMILES): OC[C@@H]1N[C@H](CO)[C@@H]1O
InChIKey: AFXIISCXWSSSNF-SCDXWVJYSA-N
Target: Alpha-glucosidase (SINGLE PROTEIN), Aspergillus niger
UniProt: P56526
Assay: Inhibition of Aspergillus niger alpha-glucosidase using p-nitrophenyl-alpha-D-glucopyranoside as substrate preincubated for 1 hr followed by substrate addition measured after 10 mins by spectrophotometric method
Measurement: IC50 = 89420 nM (pChEMBL 4.050000190734863)
Descriptors: MW 133.15, ALogP -2.33, HBA 4, HBD 4, PSA 72.72, QED 0.34
Compound (SMILES): CC(NC1CC(c2ccc(F)cc2)C1)c1ccc(Cl)cc1
InChIKey: WRFJDQORFJWCDD-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-DHA from Nb80-fused beta2 adrenergic receptor (unknown origin) expressed in Sf9 cell membranes after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 7890 nM (pChEMBL 5.099999904632568)
Descriptors: MW 303.81, ALogP 5.08, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): FC(F)(F)c1ccc2c(c1)C(c1ccccc1)=NCC(=S)N2
InChIKey: GKRGEAUFXFXNDI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human wild type M1 receptor assessed as increase in acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 = 516 nM (pChEMBL 6.289999961853027)
Descriptors: MW 320.34, ALogP 4.3, HBA 2, HBD 1, PSA 24.39, QED 0.79
Compound (SMILES): CC(C)(C)c1ccc(CC(=O)Nc2ccn(Cc3ccc(C#N)cn3)n2)cc1
InChIKey: XZPYWTFDULVLJE-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant Cav3.2 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 373.46, ALogP 3.68, HBA 5, HBD 1, PSA 83.6, QED 0.74
Compound (SMILES): C[C@H](O)[C@@H](CSc1cccc(C(F)(F)F)c1)n1cnc2c(N)ncnc21
InChIKey: CJPOFQYQRXGDCN-JOYOIKCWSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of bovine adenosine deaminase pre-incubated for 5 mins before adenosine addition
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 383.4, ALogP 3.14, HBA 7, HBD 2, PSA 89.85, QED 0.66
Compound (SMILES): N#Cc1c(N)nc(SCC(=O)NCO)c(C#N)c1-c1ccc(OCC2CC2)cc1
InChIKey: JQLZJKGDYZOFAI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cell membranes assessed as induction of cAMP accumulation by AlphaScreen assay
Measurement: EC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 409.47, ALogP 2.02, HBA 8, HBD 3, PSA 145.05, QED 0.44