lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(-c2ccc(Cl)c(C(=O)NCC3CC3)c2)o1
InChIKey: FVJUNLJDLKXVGH-BKUYFWCQSA-N
Target: DNA repair protein complementing XP-A cells (SINGLE PROTEIN), Homo sapiens
UniProt: P23025
Assay: Inhibition of full length human XPA expressed in Sf9 cells assessed as reduction in interaction of XPA with 32P-labeled cisplatin-modified dsDNA by EMSA
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 503.94, ALogP 5.24, HBA 5, HBD 2, PSA 112.21, QED 0.43
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)Oc2nc3c(c(N)c2C1c1ccc(OC)cc1)CCCC3
InChIKey: DMBUSYNZOVFVJV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 1 min by Ellman's method
Measurement: IC50 = 5760 nM (pChEMBL 5.239999771118164)
Descriptors: MW 456.54, ALogP 5.05, HBA 6, HBD 1, PSA 83.67, QED 0.54
Compound (SMILES): CC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN4CCN(C5CCCCC5)CC4)cc(C(F)(F)F)c3)ccc21
InChIKey: NFZXBQXIWXZUDR-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of recombinant human GST-tagged DDR1 catalytic domain expressed in baculovirus expression system using Fluorescein-Poly GAT as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 79.9 nM (pChEMBL 7.099999904632568)
Descriptors: MW 592.71, ALogP 6.32, HBA 6, HBD 1, PSA 64.6, QED 0.36
Compound (SMILES): CCN(C(=O)c1nc(C)ccc1-c1ncccn1)[C@@H](C)Cn1nnc(-c2ccc(F)cc2)n1
InChIKey: IDUDPADEOMVUQR-INIZCTEOSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as reduction in [Ala6,12]orexin-A-induced intracellular Ca2+ mobilization incubated for 30 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 446.49, ALogP 3.19, HBA 8, HBD 0, PSA 102.58, QED 0.43
Compound (SMILES): COCCN(C)C(=O)c1cccc2c1CCN(C(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)C2C(=O)Nc1ccc(C(=O)O)cc1
InChIKey: ILFOSKIANYJKLZ-MDWZMJQESA-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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 644.09, ALogP 3.51, HBA 9, HBD 2, PSA 159.85, QED 0.25
Compound (SMILES): CCOc1ncc(C)c2c1[C@H](c1ccc(C#N)cc1OC)C(C#N)=C(C)N2
InChIKey: YWJJBRLFZBLSNJ-GOSISDBHSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-fused human MR LBD (734 to 985 residues) expressed in CHO-K1 cells after 5 to 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 360.42, ALogP 4.02, HBA 6, HBD 1, PSA 90.96, QED 0.89
Compound (SMILES): Cc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4C5CCC4CN(c4ncc(C#N)cn4)C5)cn3)n2)s1
InChIKey: VRIVVPJOFYYUKP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at recombinant human TRPV4 expressed in CHOK1 cells assessed as inhibition of 4alphaPDD-induced activation pretreated for 5 mins followed by 4alphaPDD stimulation measured for 5 mins by FLIPR assay
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 529.66, ALogP 4.18, HBA 11, HBD 1, PSA 123.82, QED 0.41
Compound (SMILES): C[C@@H](O)[C@H](N[C@H]1CCc2cc(C#Cc3ccc(CN4CC[C@@H](O)C4)cc3)ccc21)C(=O)NO
InChIKey: NEQCHPTYJMXRJE-UZLUZJFJSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of LpxC in Escherichia coli isolate 35 ATCC 25922
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 449.55, ALogP 1.48, HBA 6, HBD 5, PSA 105.06, QED 0.26
Compound (SMILES): Nc1nc(N)c2c(OCC3CCN(c4ccccc4Cl)CC3)cccc2n1
InChIKey: GJCPQKMRCUWNTA-UHFFFAOYSA-N
Target: m7GpppX diphosphatase (SINGLE PROTEIN), Mus musculus
UniProt: Q9DAR7
Assay: Inhibition of DcpS in human SMN2 promoter driven mouse NSC-34 cells assessed as increase in SMN2 mRNA expression after 18 hrs by RT-PCR analysis
Measurement: EC50 = 795 nM (pChEMBL 6.099999904632568)
Descriptors: MW 383.88, ALogP 3.74, HBA 6, HBD 2, PSA 90.29, QED 0.71
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: WJMMBVSOQPALFO-ZHMISSTASA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of LPS-induced tissue factor procoagulant activity in human THP1 cells preincubated for 1 hr followed by LPS addition measured after 5 hrs using factor 10a chromogenic substrate in presence of prothrombin complex
Measurement: IC50 = 6.46 nM (pChEMBL 8.1899995803833)
Descriptors: MW 634.85, ALogP 3.46, HBA 9, HBD 6, PSA 156.91, QED 0.2
Compound (SMILES): C[C@H]1[C@H](F)C[C@@H](N(COP(=O)([O-])[O-])Cc2cc(-c3cnc(C(F)(F)F)nc3)ncc2F)N1S(=O)(=O)c1ccc(F)cc1.[Na+].[Na+]
InChIKey: OZLXXKABTGFELC-IFUMFIRSSA-L
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of human TRPA1 expressed in HEK293 cells assessed as inhibition of cinnamaldehyde-induced Ca2+ influx preincubated for 20 mins followed by cinnamaldehyde induction by FLIPR assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 641.49, ALogP 3.85, HBA 8, HBD 2, PSA 146.05, QED 0.2
Compound (SMILES): CCOC(=O)[C@]1(c2ccccc2)C[C@H]1CN1CCC(O)(c2ccc(Cl)cc2)CC1
InChIKey: MQVFMLRFITXVFG-RDPSFJRHSA-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 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 413.95, ALogP 4.14, HBA 4, HBD 1, PSA 49.77, QED 0.72
Compound (SMILES): CC(C)(O)c1cncc(-n2ncc3c(Cl)ccc(F)c32)c1
InChIKey: RGRTWEITCGXPDP-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2-CLE9 expressed in Chinese hamster V79 cells using 11-deoxycorticosterone as substrate preincubated for 1 hr followed by substrate addition measured for 3 hrs by HTRF assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 305.74, ALogP 3.44, HBA 4, HBD 1, PSA 50.94, QED 0.79
Compound (SMILES): COCCCN1CCCc2ccc(-c3c(C)cc(N)nc3C)cc21
InChIKey: ZWWBLJWLJFOZHD-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 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 325.46, ALogP 3.74, HBA 4, HBD 1, PSA 51.38, QED 0.85
Compound (SMILES): Cc1nc(C(NC(=O)c2ccc(-c3ccc(Cl)cc3)[nH]2)C2CCCCN2)sc1CO
InChIKey: FITIBROTOQOZHT-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 444.99, ALogP 4.21, HBA 5, HBD 4, PSA 90.04, QED 0.46
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)[C@H]2C[C@@H](C(=O)NO)N(C(C)=O)C2)cc1
InChIKey: YLKPSGUOQSEIGJ-HOTGVXAUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human TACE catalytic domain using Mca-Pro-Leu-Ala-Gln-Ala-Val-Dpa-Arg-Ser-Ser-Ser-Arg-NH2 as substrate after 2 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.42, ALogP 0.36, HBA 6, HBD 2, PSA 113.01, QED 0.43
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)Nc3cccc(C(=O)O)n3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIKey: HWAFIBSNQWOIQW-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 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 620.54, ALogP 7.47, HBA 6, HBD 3, PSA 122.13, QED 0.15
Compound (SMILES): CCOc1nc(C(C)(C)C)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: MUUIVSFPWNCLAW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin induced calcium influx pretreated for 6 mins followed by capsaicin addition by Fluo-4/Pluronic F127 probe based FLIPR method
Measurement: Ki = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 451.56, ALogP 3.71, HBA 5, HBD 2, PSA 97.39, QED 0.64
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2ccc(F)cc2F)c1
InChIKey: JXGHTJYIRPWBOB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulation of human CB1 receptor expressed in CHO cells co-expressing Galpha16 assessed as inhibition of CP55,940-induced calcium mobilization preincubated for 15 mins followed by CP55,490 addition measured at 1 sec interval for 90 secs by calcium-5 dye based FLIPR assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 358.78, ALogP 5.93, HBA 1, HBD 2, PSA 41.13, QED 0.6
Compound (SMILES): CC(C)c1cc(-c2onc(C(=O)N[C@@H](C(=O)N3CC(F)(F)C3)C(C)C)c2-c2ccc(CN3CCOCC3)cc2)c(O)cc1O
InChIKey: RGLMMHWEGOHHIS-HHHXNRCGSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of fluorescein isothiocyanate labeled geldanamycin binding to recombinant Hsp90alpha (unknown origin) after 1 hr by fluorescence polarization assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 612.67, ALogP 4.61, HBA 8, HBD 3, PSA 128.37, QED 0.32
Compound (SMILES): Cc1ccnc(C(=O)[C@]23Cc4cnn(-c5ccc(F)cc5)c4C=C2CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C3)c1
InChIKey: OOTBWYJBVRWMIU-LJAQVGFWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluormone GS Red from human glucocorticoid receptor after 4 hrs by fluorescence polarization assay
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 596.61, ALogP 5.64, HBA 6, HBD 0, PSA 85.16, QED 0.22
Compound (SMILES): CCOC(=O)C1=NNc2cc(-c3ccccc3)nn2C1(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: FKZISGSHVPGMHL-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 504.31, ALogP 4.01, HBA 7, HBD 2, PSA 88.74, QED 0.46
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: NJDQLRBZXNPZKN-LADGPHEKSA-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 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 556.64, ALogP 3.14, HBA 8, HBD 3, PSA 147.16, QED 0.3
Compound (SMILES): O=C(NCC1CC1)c1cnc(Nc2ccc3ncsc3c2)cc1N[C@H](CO)Cc1ccccc1
InChIKey: JAYAANRRXFKPJE-FQEVSTJZSA-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 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 473.6, ALogP 4.59, HBA 7, HBD 4, PSA 99.17, QED 0.27
Compound (SMILES): C[C@H](CCC(=O)NCCN)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PJQVFKBWSMRJQG-LBSADWJPSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX expressed in HEK293 Flp-In cells assessed as decrease in choline release from LPC measured every 30 secs for 90 mins by HVA based fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 434.67, ALogP 3.47, HBA 4, HBD 4, PSA 95.58, QED 0.51
Compound (SMILES): CC(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@]1(C)CCCCCCCCCCCC[C@@](C)(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C(=O)O)C(=O)O)C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C23CC4CC(CC(C4)C2)C3)NC1=O
InChIKey: MRZXQMDKRBKBNK-BXOHVBLJSA-N
Target: 14-3-3 protein zeta/delta (SINGLE PROTEIN), Homo sapiens
UniProt: P63104
Assay: Binding affinity to 14-3-3zeta (1 to 230 residues) (unknown origin) after 1 hr using FITC labeled compound by fluorescence polarization assay
Measurement: Kd = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 1444.69
Compound (SMILES): COc1ccc(Cc2nn3c([C@@H](CCC(=O)c4ccccc4)[C@@H](C)O)nc(C)c3c(=O)[nH]2)cc1OC
InChIKey: WZHZQMICTSHGDO-XLIONFOSSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A1 using 3',5'-[3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 3.19 nM (pChEMBL 8.5)
Descriptors: MW 490.56, ALogP 3.46, HBA 8, HBD 2, PSA 118.81, QED 0.33
Compound (SMILES): C=CC(=O)Nc1cccc(C)c1Nc1ncc(OCc2cc(OC)cc(OC)c2)cn1
InChIKey: WTDFQNOFJMJEME-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of recombinant human N-terminal His-tagged FGFR4 cytoplasmic domain (781 to 133 residues) expressed in baculovirus expression system using tyr 04 peptide as substrate measured within 90 mins by Z-LYTE assay
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 420.47, ALogP 4.25, HBA 7, HBD 2, PSA 94.6, QED 0.5
Compound (SMILES): CCCc1cc(C(=O)O)nn1Cc1cc(Cl)cc2cc(-c3ccccc3)nn12
InChIKey: UQEKDCOWURSVLN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat EP1 receptor expressed in African green monkey COS1 cells assessed as decrease in prostaglandin E2-induced increase in intracellular calcium level incubated for 90 mins measured for 60 secs by Fluo 4-AM dye based fluorescence assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 394.86, ALogP 4.55, HBA 5, HBD 1, PSA 72.42, QED 0.52
Compound (SMILES): O=C(NO)c1ccc(Cc2ccccc2)cc1O
InChIKey: VCJUFZNSADDPDF-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant MPO (unknown origin) assessed as reduction in taurine chloramine production preincubated with enzyme and taurine followed by H2O2 addition measured after 5 mins
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 243.26, ALogP 2.1, HBA 3, HBD 3, PSA 69.56, QED 0.57
Compound (SMILES): c1ccc(-c2nnc3sc(-c4cc5ccccc5o4)nn23)nc1
InChIKey: MTMHUJSPIXQDRG-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of recombinant human N-terminal His-tagged dCTPase 1 expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by malachite green reagent based assay
Measurement: IC50 = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 319.35, ALogP 3.66, HBA 7, HBD 0, PSA 69.11, QED 0.5
Compound (SMILES): O=C(c1coc(-c2ccc(Br)cc2)n1)n1cccn1
InChIKey: QGZQDFNBAYQJSO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U937 cells-derived PDE4B using [3H]cAMP as substrate after 30 mins
Measurement: IC50 = 58700 nM (pChEMBL 4.230000019073486)
Descriptors: MW 318.13, ALogP 2.99, HBA 5, HBD 0, PSA 60.92, QED 0.73
Compound (SMILES): CCCCCCc1c(C(=O)CCC(C)(C)C(=O)O)c2cc(Cl)ccc2n1C
InChIKey: PCRCDOFPGWIUMI-UHFFFAOYSA-N
Target: Oxoeicosanoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS5
Assay: Antagonist activity at OXE receptor in human neutrophils assessed as inhibition of 5-oxo-ETE-induced calcium mobilization incubated for 2 mins followed by 5-oxo-ETE addition measured after 1 min by fluorescence assay
Measurement: IC50 = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 391.94, ALogP 6.03, HBA 3, HBD 1, PSA 59.3, QED 0.4
Compound (SMILES): CCN(CCCCCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1
InChIKey: NPQZWFHXMBANFC-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 364.49, ALogP 4.37, HBA 3, HBD 0, PSA 40.62, QED 0.46
Compound (SMILES): CCCCNc1nc(N)nc2ccn(Cc3ccccn3)c12
InChIKey: BCLAUIYTXNBJSA-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as induction of IFNalpha-mediated inhibition of HCV genotype 1b RNA replication in human HuH luc/neo replicon cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 296.38, ALogP 2.67, HBA 6, HBD 2, PSA 81.65, QED 0.68
Compound (SMILES): C#CCCOC(=O)c1ccc(C(CC)(CC)c2ccc(OCCC(O)(CC)CC)c(C)c2)n1CC
InChIKey: PMRCVAYQYOYENN-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR in human HL60 cells assessed as induction of cell differentiation after 96 hrs by NBT assay
Measurement: EC50 = 6033 nM (pChEMBL 5.21999979019165)
Descriptors: MW 481.68, ALogP 6.42, HBA 5, HBD 1, PSA 60.69, QED 0.19
Compound (SMILES): CCNC(=O)Nc1ccc(-c2ccnc3[nH]nc(C)c23)cc1
InChIKey: CXBIJVCKIMIZKQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 295.35, ALogP 3.07, HBA 3, HBD 3, PSA 82.7, QED 0.69
Compound (SMILES): Cc1c(C(=O)N(C)c2ccccc2)nc2ccc(Cl)cc2c1O
InChIKey: BBAILVZDJDRAJL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate assessed as decrease in PGF2 production preincubated for 15 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 326.78, ALogP 4.18, HBA 3, HBD 1, PSA 53.43, QED 0.77
Compound (SMILES): Cl.Oc1cccc(CCN(CCc2cccc(O)c2)CC2CCC2)c1
InChIKey: QBMAURDXLFDBNP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 325.45, ALogP 3.99, HBA 3, HBD 2, PSA 43.7, QED 0.77
Compound (SMILES): COc1ccccc1CN(C)CCCCN1C(=O)c2ccccc2C1=O
InChIKey: QXXKSCJHTHUCPD-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 352.43, ALogP 3.2, HBA 4, HBD 0, PSA 49.85, QED 0.54
Compound (SMILES): CC(C(=O)NCc1ccc(C(C)(C)C)cc1N1CCN(c2ccccc2)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: STJXZGRWSDUFHU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin induced calcium influx pretreated for 6 mins followed by capsaicin addition by Fluo-4/Pluronic F127 probe based FLIPR method
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 566.74, ALogP 5.24, HBA 5, HBD 2, PSA 81.75, QED 0.39
Compound (SMILES): C=CC(=O)Nc1ccc(OC)c(Nc2cc(-c3[nH]c(SC)nc3-c3ccc4ccccc4c3)ccn2)c1
InChIKey: NAXWYPGSJFAHQA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-fused EGFR L858R mutant (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 30 mins followed by substrate addition measured after 15 mins by HTFR assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 507.62, ALogP 6.89, HBA 6, HBD 3, PSA 91.93, QED 0.16
Compound (SMILES): NCCCCNCC(O)COc1cc(O)c2c(=O)c3ccccc3oc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: UXYLVEYHDJYCLN-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of 3 nM recombinant human topoisomerase-2alpha catalytic activity expressed in Saccharomyces cerevisiae JEL1 harboring topoisomerase1 deletion mutant assessed as reduction in supercoiled pBR322 DNA relaxation after 4 mins by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 372.42, ALogP 1.72, HBA 7, HBD 4, PSA 117.95, QED 0.33
Compound (SMILES): Cn1c(N2CCNC(c3ccc(F)cc3)C2)nc(-c2ccncn2)cc1=O
InChIKey: IFJKVPWJICQPCW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using prephosphorylated GS-1 peptide as substrate after 1 hr in presence of [gamma-32P]ATP by liquid scintillation spectrometric method
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 366.4, ALogP 1.53, HBA 7, HBD 1, PSA 75.94, QED 0.76
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3sc(CN4CC[C@H]5[C@H](CCc6nnc(C(F)(F)F)n65)C4)cc3n2)c1
InChIKey: GYWXPCAFNAFZEC-UTKZUKDTSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins in presence of ATP by HTRF method
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 571.63, ALogP 4.52, HBA 10, HBD 1, PSA 92.43, QED 0.38
Compound (SMILES): CCC(=O)N1CC[C@H](N2C(=O)N(c3cc(OC)ccc3F)Cc3cnc(Nc4ccc(N5C[C@H]6CN(C)C[C@H]6C5)c(C)c4)nc32)C1
InChIKey: JRBHAMSQIVUWKS-GSLIJJQTSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 628.75, ALogP 4.63, HBA 8, HBD 1, PSA 97.38, QED 0.4
Compound (SMILES): CC(C)N(C(=O)N(C)Cc1cc(F)cc(F)c1F)C(C)C
InChIKey: RESQIMKKDLPZLK-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human HT-29 cells assessed as reduction in TNFalpha/z-VAD-FMK-induced necrosis after 24 hrs by Cell Titer-Glo luminescent cell viability assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 302.34, ALogP 3.77, HBA 1, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NC2CCOC2)cc1F
InChIKey: RUYBNJLLFWMLFN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 377.85, ALogP 2.94, HBA 6, HBD 2, PSA 80.32, QED 0.84
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N(CCc2ccccc2)c2ccc(Oc3ccccc3)cc2)cc1
InChIKey: GQQJUHYWLOYEIJ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human GRalpha expressed in HEK293 cells assessed as inhibition of dexamethasone-induced response after 24 hrs by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 454.55, ALogP 5.79, HBA 4, HBD 0, PSA 70.4, QED 0.34
Compound (SMILES): Clc1ccc(Cn2cc(CNc3c4c(nc5ccc(Cl)cc35)CCCC4)nn2)cc1
InChIKey: ZIYZLXKEHOWZLP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by Ellman's method
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 438.36, ALogP 5.67, HBA 5, HBD 1, PSA 55.63, QED 0.44
Compound (SMILES): O=C(COc1ccc2c(c1)OCO2)N(Cc1cccs1)c1ccn[nH]1
InChIKey: DMRQUYUWMPGIJT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at human TRPM8 expressed in HEK293 cells assessed as increase in intracellular calcium level after 15 mins by Fluo-3-AM dye-based fluorescence assay
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 357.39, ALogP 2.81, HBA 6, HBD 1, PSA 76.68, QED 0.73
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=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](CCCSC)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: ANABUEVIBLKVHJ-LQIOZKOMSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 nACHR expressed in xenopous laevis oocyte assessed as inhibition of ACh induced channel current after 5 mins at -70 mV holding potential by two electrode voltage clamp method
Measurement: IC50 = 74.9 nM (pChEMBL 7.130000114440918)
Descriptors: MW 1545.93
Compound (SMILES): CN(C)C(=O)c1ccc(-c2nc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ccnc3[nH]2)cc1
InChIKey: LNXHYVKLHBSHGT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human His-tagged full length BTK expressed in baculovirus using biotin labeled peptide substrate after 1 hr by HRTF kinase/TR-FRET assay
Measurement: IC50 = 33.3 nM (pChEMBL 7.480000019073486)
Descriptors: MW 573.63, ALogP 5.81, HBA 6, HBD 2, PSA 104.11, QED 0.26
Compound (SMILES): CCn1c(=O)c(C)cc2cc(NS(=O)(=O)c3ccc(C#N)cc3)ccc21
InChIKey: XPXQVVIBBLAANE-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of human BRPF1 expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 367.43, ALogP 3, HBA 5, HBD 1, PSA 91.96, QED 0.77
Compound (SMILES): C[C@H]1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN4CCCN(C)CC4)cc(C(F)(F)F)c3)ccc21
InChIKey: DDPFCUXJEFSBMK-FQEVSTJZSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of recombinant human GST-tagged DDR1 catalytic domain expressed in baculovirus expression system using Fluorescein-Poly GAT as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 538.62, ALogP 5.01, HBA 6, HBD 1, PSA 64.6, QED 0.49
Compound (SMILES): Cc1ccc2oc(=O)c(C(=O)Nc3ccc(O)cc3)cc2c1
InChIKey: HMOWXDJAMBOFPG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAOB expressed in baculovirus infected BTI-TN-5B1- 4 cells using p-tyramine as substrate assessed as decrease in H2O2 production after 15 mins by amplex red-based fluorescence assay
Measurement: IC50 = 621.7 nM (pChEMBL 6.210000038146973)
Descriptors: MW 295.29, ALogP 3.06, HBA 4, HBD 2, PSA 79.54, QED 0.56
Compound (SMILES): CS(=O)(=O)NC(=O)c1cc(Cl)c(-n2nc(F)c3cc(-c4cccc(F)c4)ccc32)cc1F
InChIKey: WQEUPFKVDLUKKJ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells assessed as inhibition of peak current after 50 secs by automated patch clamp assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 479.87, ALogP 4.45, HBA 5, HBD 1, PSA 81.06, QED 0.47
Compound (SMILES): CCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc(C23CCC(C(=O)O)(CC2)CC3)n2ccnc(N)c12
InChIKey: LQQCSYOAQDXWAD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of 6-His-tagged recombinant full length BTK (unknown origin) expressed in baculovirus-transfected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-NH2 as substrate preincubated for 60 mins followed by substrate addition measured after 120 mins by LANCE TR-FRET assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 594.59, ALogP 5.72, HBA 8, HBD 3, PSA 144.73, QED 0.25
Compound (SMILES): O=S(=O)(c1cnccc1Nc1cccc(C(F)(F)F)c1)N1CCOCC1
InChIKey: ICRQWLLPESJOOB-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in HEK293A cells using deoxycorticosterone as substrate pretreated for 1 hr followed by substrate addition measured after 1 hr by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 387.38, ALogP 2.86, HBA 5, HBD 1, PSA 71.53, QED 0.87
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(Cl)cc2sc(N3CCS(=O)(=O)CC3)nc12
InChIKey: RTRIJLFEHJCMLB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat EP1 receptor expressed in African green monkey COS1 cells assessed as inhibition of prostaglandin-E2-induced increase in intracellular calcium level preincubated for 60 secs followed by prostaglandin-E2 addition measured for 60 secs by Fluo 4-AM dye based fluorescence assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 440.93, ALogP 2.44, HBA 8, HBD 1, PSA 105.39, QED 0.66
Compound (SMILES): CNC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1
InChIKey: CQCWHSDMJBAGDC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated histone H3K14 peptide ligand from human recombinant His-tagged BRD4 bromodomain-1 measured after 10 mins by TR-FRET assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 525.6, ALogP 4.35, HBA 7, HBD 1, PSA 80.45, QED 0.55
Compound (SMILES): O=c1c(-c2ccc3nonc3c2)nc2ccccc2n1Cc1ccccc1
InChIKey: AONZDBAHWUYXHT-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human CFTR expressed in FRT cells co-expressing YFP H148Q mutant assessed as increase in forskolin-stimulated iodide influx measured after 10 mins by fluorescence assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 354.37, ALogP 3.65, HBA 6, HBD 0, PSA 73.81, QED 0.49
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2cc(Nc3cccc(C)c3)ncn2)c1
InChIKey: WJHKUMPTDFBBGR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid binding to human full length His/MBP-fused TNNI3K expressed in baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 369.45, ALogP 3.18, HBA 6, HBD 3, PSA 96.01, QED 0.62
Compound (SMILES): Cc1ccc(CNc2ncc(-c3ccc(CN(C)C)cc3)c3nncn23)s1
InChIKey: ORRVEKJGHPHCRM-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of recombinant N-terminal GST-tagged EED (76 to 441 residues) (unknown origin) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL assessed as reduction in SAH production using H3[21-44,K27Me0) peptide as substrate measured after 20 mins by LC/MS/MS method
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 378.51, ALogP 3.83, HBA 7, HBD 1, PSA 58.35, QED 0.55
Compound (SMILES): COc1cc(/C=C2\CCn3c2nc2cc(NCCCN4CCOCC4)c(F)cc2c3=O)cc(OC)c1OC
InChIKey: GFUVEDOWIQMGMQ-CPNJWEJPSA-N
Target: Nucleoside diphosphate kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P22392
Assay: Binding affinity to N-terminal NT-647-NHS labeled NM23-H2 (unknown origin) after 30 mins by MST analysis
Measurement: Kd = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 524.59, ALogP 3.64, HBA 9, HBD 1, PSA 87.08, QED 0.42
Compound (SMILES): Cc1cc(Nc2cc(C(C)(C)C)cc(C(C)(C)C)c2)nc(N)n1
InChIKey: DNPQSMYEQUOSOJ-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 > 63000 nM (pChEMBL 4.201000213623047)
Descriptors: MW 312.46, ALogP 4.71, HBA 4, HBD 2, PSA 63.83, QED 0.84
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@H](CC1CCCCC1)NC(C)=O)[C@@H](C)CC)C(=O)NCC(N)=O
InChIKey: BLXHRYBZOLQTOR-ZCURDRORSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Displacement of [125I]-human ANP from human NPR-1 incubated for 2 hrs by top count method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1037.23
Compound (SMILES): CC(C)[C@H](NC(=O)c1nn(CC2CCCCC2)c2ccccc12)C(N)=O
InChIKey: KJNZIEGLNLCWTQ-KRWDZBQOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in mouse AtT-20 cells co expressing GIRK by FLIPR assay
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 356.47, ALogP 2.86, HBA 4, HBD 2, PSA 90.01, QED 0.83
Compound (SMILES): N#Cc1c(N=Cc2ccc3ccccc3c2)c(C(=O)Nc2ccc(Cl)cc2)n2c1CCC2
InChIKey: CHOFHDGORCPUPG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGH2 formation by measuring PGF2alpha by colorimetric assay
Measurement: IC50 = 10630 nM (pChEMBL 4.96999979019165)
Descriptors: MW 438.92, ALogP 6.12, HBA 4, HBD 1, PSA 70.18, QED 0.39
Compound (SMILES): O=C(N[C@@H](Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1cn(Cc2ccc(-c3ccccc3)cc2)c2ccccc12
InChIKey: IEVSUBXTVWTMOW-FAIXQHPJSA-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 844.3, ALogP 8.25, HBA 10, HBD 2, PSA 192.78, QED 0.08
Compound (SMILES): CS(=O)(=O)c1sc(C(N)=O)c2c1-c1sncc1CC2
InChIKey: RZQHYFZZENKDST-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in human SW620 cells assessed as decrease in STAT1 phosphorylation at Ser727 after 2 hrs by Western blot method
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 314.41, ALogP 1.47, HBA 6, HBD 1, PSA 90.12, QED 0.91
Compound (SMILES): COc1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1-c1cnc(C#N)nc1
InChIKey: ZNOWAPXQJXGMSS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of 1,8-ANS from recombinant human RORgammat LBD expressed in Escherichia coli BL21 (DE3) cells assessed as inhibition of co-activator SRC1 peptide recruitment by thermofluor assay
Measurement: Kd = 32 nM (pChEMBL 7.5)
Descriptors: MW 551.92, ALogP 4.66, HBA 9, HBD 1, PSA 122.63, QED 0.33
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)N[C@@H]1COCCCCc1ccccc1
InChIKey: KAOTVMZXJNAZRQ-UJWQCDCRSA-N
Target: Beta-hexosaminidase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P06865
Assay: Inhibition of alpha-hexosaminidase (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 366.46, ALogP -0.41, HBA 6, HBD 5, PSA 111.05, QED 0.38
Compound (SMILES): CC(=O)N[C@H](C(=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](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@@H](C)O
InChIKey: NJUOIYIFFZGQOM-JYGHTJCZSA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1015.32
Compound (SMILES): COc1cc(C2(C)CCCc3nc(SCc4c(F)cc(OCCOCCOCCN(C)C)cc4F)n(-c4ccc(F)cc4)c32)ccc1Cl
InChIKey: ASSHMONQQUUFEV-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 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 704.26, ALogP 7.86, HBA 8, HBD 0, PSA 57.98, QED 0.09
Compound (SMILES): O=C(O)C1CN(C(=S)SSC(=S)N2CCOC(C(=O)O)C2)CCO1
InChIKey: LAATYSNUDSYNEL-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of full length His6-tagged PDK1 (unknown origin) expressed in Escherichia coli using full length His6-tagged PDHA1 as substrate after 30 mins by ELISA
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 412.54, ALogP 0.51, HBA 8, HBD 2, PSA 99.54, QED 0.49
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2cc(C(=O)C(C)C)c3cc(C(=O)O)ccc32)cc1
InChIKey: BFSRCVAMCRMHBI-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human platelet cytosolic phospholipase alpha-2 using 1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphocholine/1,2-dioleoyl-sn-glycerol as substrate after 60 mins by UV-HPLC method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 491.63, ALogP 6.73, HBA 5, HBD 1, PSA 85.6, QED 0.19
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cccnc3NCc3ccncc3)cc1)CC2
InChIKey: IIXHUWSCQWCPGQ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity by measuring compound concentration required for reduction of ADR IC50 after 48 hrs by MTT assay
Measurement: EC50 = 119.6 nM (pChEMBL 6.920000076293945)
Descriptors: MW 523.64, ALogP 4.96, HBA 7, HBD 2, PSA 88.61, QED 0.3
Compound (SMILES): O=C(Cn1c(-c2cccs2)cc2ccccc21)NCc1nccs1
InChIKey: WRPKJOAKDSVTBN-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 = 3163 nM (pChEMBL 5.5)
Descriptors: MW 353.47, ALogP 4.14, HBA 5, HBD 1, PSA 46.92, QED 0.59
Compound (SMILES): NS(=O)(=O)c1cccc(/N=C/c2ccc(/C=N/c3cccc(S(N)(=O)=O)c3)cc2)c1
InChIKey: GYTIRGWHLHGXNX-RNIAWFEPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 10 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 5817 nM (pChEMBL 5.239999771118164)
Descriptors: MW 442.52, ALogP 2.48, HBA 6, HBD 2, PSA 145.04, QED 0.56
Compound (SMILES): Cn1ncc2cc(C(=O)Nc3ccccc3)n(C)c21
InChIKey: SCTKLTZKWLNOQP-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using biotinylated H3K4me1 peptide as substrate preincubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 254.29, ALogP 2.16, HBA 4, HBD 1, PSA 51.85, QED 0.76
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12
InChIKey: LQSNPVIQIPKOGP-OACYRQNASA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 464.38, ALogP -0.54, HBA 12, HBD 8, PSA 210.51, QED 0.23
Compound (SMILES): C[C@H]1CN(Cc2c(F)cccc2Br)C[C@@H]1N(C)C
InChIKey: VXMIGDCBDMEFSY-HZMBPMFUSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of OG(488) labeled probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 315.23, ALogP 2.97, HBA 2, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): Cc1nc(NC2CCCC2)sc1-c1ccnc(Nc2ccccn2)n1
InChIKey: HMPJQPSIJCWFFX-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 352.47, ALogP 4.4, HBA 7, HBD 2, PSA 75.62, QED 0.71
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)/C(=C/c3cccc(Oc4ccccc4)c3)SC2=S)cc1
InChIKey: BEVJJYBLVGUHPL-STZFKDTASA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of full length recombinant human PTP1B using pNPP as substrate by spectrophotometric method
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 447.54, ALogP 5.58, HBA 5, HBD 1, PSA 66.84, QED 0.39
Compound (SMILES): CN(C)[C@H]1CC[C@H](Oc2ncnc3[nH]cc(C4CCOCC4)c23)CC1
InChIKey: HJPVJBIXLROMPT-SHTZXODSSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human KARPAS299 cells assessed as reduction in IL-1 stimulated IRAK4 phosphorylation at Thr345/Ser346 residues preincubated for 1 hr followed by IL-1 stimulation for 10 mins by flow cytometry analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 344.46, ALogP 3.1, HBA 5, HBD 1, PSA 63.27, QED 0.92
Compound (SMILES): O=C(NO)c1ccc(CN2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)cc1
InChIKey: UYHSCMQSBJXZGX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant full length human N-terminal GST-tagged PARP1 expressed in baculovirus infected Sf9 cells using biotinylated substrate after 1 hr by UV/Vis spectrophotometric analysis
Measurement: IC50 = 6.16 nM (pChEMBL 8.210000038146973)
Descriptors: MW 515.55, ALogP 2.73, HBA 6, HBD 3, PSA 118.63, QED 0.27
Compound (SMILES): N#C/C(=N\Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1noc2ccccc12
InChIKey: RIWCFEQJXMUIRQ-UVHMKAGCSA-N
Target: Rap guanine nucleotide exchange factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95398
Assay: Antagonist activity at recombinant human full length EPAC1 assessed as inhibition of EPAC1-mediated Rap1B (1 to 167 residues)-BODIPY GDP nucleotide exchange activity by 8-NBD-cAMP competition assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 426.28, ALogP 5.04, HBA 6, HBD 1, PSA 91.28, QED 0.27
Compound (SMILES): N#Cc1ncc(F)c(N(Cc2ccc3c(c2)OCO3)C2CCSCC2)n1
InChIKey: MCTSXCSZMIIZOY-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L by fluorescence assay based Cheng-Prusoff equation analysis
Measurement: Ki = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 372.43, ALogP 3.12, HBA 7, HBD 0, PSA 71.27, QED 0.82
Compound (SMILES): O=C(OC(CO)C(F)(F)F)N1C[C@@H]2[C@H](C1)[C@H]2c1ccn(-c2ccc(F)cc2)n1
InChIKey: MEDCQBUTCWNKGW-SXWRAUNJSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human MAGL using fluorogenic-7HCA as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluorescence based assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 399.34, ALogP 2.72, HBA 5, HBD 1, PSA 67.59, QED 0.8
Compound (SMILES): O=C(COc1ccc(-n2ccnc2)cc1)Nc1ccc(-c2ccccc2)cc1
InChIKey: VHJQAYMEVPBDIB-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H237
Assay: Inhibition of porcupine (unknown origin) expressed in HEK293-STF3A cells assessed as inhibition of Wnt signaling by measuring decrease in beta-catenin-mediated transcriptional activity after 24 hrs by Steady-Glo luciferase assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 369.42, ALogP 4.56, HBA 4, HBD 1, PSA 56.15, QED 0.54
Compound (SMILES): COc1cnc2c(c1)C(=O)c1c-2n(CCCNC2=NCCS2)c(=O)c2cc([N+](=O)[O-])ccc12
InChIKey: IZPXKLAPKCQKQC-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant Tdp1 (unknown origin) assessed as decrease in hydrolysis of phosphodiester linkage between tyrosine residue and the 3' end of 5'-[32P]-DNA after 15 mins by PAGE analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 465.49, ALogP 2.61, HBA 10, HBD 1, PSA 128.72, QED 0.26
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(Cl)cc2sc(N3CCCCC3)nc12
InChIKey: UNJPULAMSOGVTR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat EP1 receptor expressed in African green monkey COS1 cells assessed as inhibition of prostaglandin-E2-induced increase in intracellular calcium level preincubated for 60 secs followed by prostaglandin-E2 addition measured for 60 secs by Fluo 4-AM dye based fluorescence assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 390.9, ALogP 4.19, HBA 6, HBD 1, PSA 71.25, QED 0.72
Compound (SMILES): CC(C)(C)n1nc(Oc2cccc(C(F)(F)F)c2)c2c(N)ncnc21
InChIKey: ALCIEJZDGYBETD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase domain (254 to 536 residues) expressed in Escherichia coli BL21 (DE3) using abltide as substrate pre-incubated for 10 mins followed by ATP addition measured after 20 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.33, ALogP 3.97, HBA 6, HBD 1, PSA 78.85, QED 0.76
Compound (SMILES): CCCNNC(=O)CCCCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(OC)cc1
InChIKey: ZCZXFHBXRHZTID-MHZLTWQESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human C-terminal FLAG/His-tagged HDAC1 expressed in baculovirus expression system using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 52.77 nM (pChEMBL 7.28000020980835)
Descriptors: MW 535.69, ALogP 4.01, HBA 5, HBD 5, PSA 124.35, QED 0.13