lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(Cc2csc(-c4ccc(C(F)(F)F)cc4)n2)C3)n(C)c1=O
InChIKey: ZQRIIWBOYPCWHS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells preincubated for 30 mins followed by addition of p-tyramine as substrate measured over 45 mins by Amplex Red MAO assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 476.48, ALogP 2.59, HBA 9, HBD 0, PSA 77.95, QED 0.45
Compound (SMILES): Cc1nc2cc(C)c3c(N)c(C(=O)NC4CN(c5ccc(F)c(F)c5)C4)sc3n2n1
InChIKey: AGTDFHKXZUTBAZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 AchR expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 428.47, ALogP 3.04, HBA 7, HBD 2, PSA 88.55, QED 0.52
Compound (SMILES): CCC(C)NCCC(=O)[15NH]c1sc2c(c1-c1nc3ccccc3s1)CCNC2
InChIKey: OKISXZNTABKJAU-XFDDJFSZSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 414.6, ALogP 4.39, HBA 6, HBD 3, PSA 66.05, QED 0.54
Compound (SMILES): CCN[C@@H]1CCN(c2ccc(CCNC(=O)c3sc4nc(C)ccc4c3N)cc2)C1
InChIKey: LLJJSQMNMVICTR-QGZVFWFLSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 423.59, ALogP 3.35, HBA 6, HBD 3, PSA 83.28, QED 0.54
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CN)C(=O)O.Cl
InChIKey: JARXWPOVWPCQJZ-PUXKSNPUSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1b expressed in Xenopus laevis oocytes assessed as reduction in channel current by two-electrode voltage clamp electrophysiology
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 368.56, ALogP 4.55, HBA 3, HBD 3, PSA 92.42, QED 0.24
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@@H]3CCN(CC(N)=O)C3)[nH]c3ccc(Cl)cc23)c1
InChIKey: BMYMWHMIEFSZDE-MRXNPFEDSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as inhibition of biotin-dUTP incorporation into template incubated for 1 hr by ELISA
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 489, ALogP 2.56, HBA 5, HBD 3, PSA 125.36, QED 0.49
Compound (SMILES): CS(=O)(=O)CCc1c[nH]c2c(C(N)=O)cc(-c3ccccc3)cc12
InChIKey: KYMJIGGIYJDNOK-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant human C-terminal GST-tagged IKKbeta (1 to 737 residues) expressed in baculovirus expression system using GST-IkBalpha substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 342.42, ALogP 2.52, HBA 3, HBD 2, PSA 93.02, QED 0.75
Compound (SMILES): CN1CCN(C/C=C/C(=O)N2CCOc3cc4ncnc(Nc5ccc(F)c(Cl)c5)c4cc32)CC1
InChIKey: JKIVVKXQGRWKDP-NSCUHMNNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR phosphorylation in EGF-stimulated human KB cells preincubated for 1 hr followed by EGF stimulation measured after 6 mins by ELISA
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 496.97, ALogP 3.69, HBA 7, HBD 1, PSA 73.83, QED 0.54
Compound (SMILES): COc1ccc(C(=O)NO)cc1OCc1noc(-c2ccc(Cl)cc2)n1
InChIKey: KNBFTVXHYRLTNI-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of human Huh7 cell derived acid sphingomyelinase using NBD-sphingomyelin as substrate after 30 mins by fluorescence based assay
Measurement: IC50 = 21610 nM (pChEMBL 4.670000076293945)
Descriptors: MW 375.77, ALogP 3.1, HBA 7, HBD 2, PSA 106.71, QED 0.5
Compound (SMILES): CNC(=O)c1cc(NS(=O)(=O)c2cc(Br)cc(Cl)c2O)cc(C2(C#N)CCC2)c1
InChIKey: CTKIIQPJMPIAAG-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of FITC-labelled DEEEIDVVSVE from N-terminal SUMO-fused 6His-tagged WDR5 (unknown origin) (22 to 334 residues) expressed in Escherichia coli BL21(DE3) shaken for 2 mins and incubated for 60 mins by fluorescence polarization assay
Measurement: Kd = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 498.79, ALogP 3.91, HBA 5, HBD 3, PSA 119.29, QED 0.58
Compound (SMILES): O=S(=O)(Nc1cc(C(F)(F)F)ccc1Cl)c1c(Cl)cccc1Cl
InChIKey: XFUNBJJBPIXUFS-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITSI-labelled BID binding to human MCl-1 (171 to 327 residues) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 404.62, ALogP 5.47, HBA 2, HBD 1, PSA 46.17, QED 0.74
Compound (SMILES): CCc1nc2cnc3ccc(Cl)cc3c2n1[C@@H]1CCO[C@H](CC#N)C1
InChIKey: JJHOHPOGCOEIHB-ZIAGYGMSSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged LRRK2 G2019S mutant (unknown origin) expressed in baculovirus expression system using fluorescein-labeled LRRKtide as substrate after 30 mins by Lanthascreen assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 354.84, ALogP 4.43, HBA 5, HBD 0, PSA 63.73, QED 0.7
Compound (SMILES): C[C@@H]1C(=O)C(C#N)=C[C@]2(c3cccc(C(=O)O)c3)c3n[nH]cc3CC[C@@H]12
InChIKey: PQYHRHMVFNEJQT-XITNVPRNSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of C-terminal 8-His tagged wild type human IDH1 (1 to 414 residues) expressed in Escherichia coli BL21(DE3)-T1R preincubated for 15 mins using isocitrate as substrate in presence of NADP by diaphorase/resazurin coupled fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 347.37, ALogP 2.63, HBA 4, HBD 2, PSA 106.84, QED 0.87
Compound (SMILES): N#Cc1cccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2ccccc2)c1
InChIKey: JFYIGAAQIDTDQO-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux pre-incubated for 30 mins before Hoechst 33342 addition and measured for 120 mins by microplate reader analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 377.45, ALogP 4.83, HBA 2, HBD 1, PSA 59.89, QED 0.54
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(S(=O)(=O)CCO)cc1Cl
InChIKey: WEOFIRPZWSUJBC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 424.93, ALogP 0.82, HBA 6, HBD 3, PSA 143.63, QED 0.62
Compound (SMILES): CC(C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(N4CCS(=O)(=O)CC4)ccc3s1)CCNC2
InChIKey: MRAOIHKCBYRYDH-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 533.75, ALogP 3.23, HBA 9, HBD 3, PSA 103.43, QED 0.43
Compound (SMILES): N#Cc1cccc(C(=O)Nc2cccc(CN3CCN(C(=O)C4CCCC4)CC3)c2)c1
InChIKey: IELXMBUUWUUYRV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled biotinylated 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 biotinylated SRC1 peptide recruitment after 1 hr by LANCE-FRET assay
Measurement: IC50 = 8242 nM (pChEMBL 5.079999923706055)
Descriptors: MW 416.53, ALogP 3.64, HBA 4, HBD 1, PSA 76.44, QED 0.81
Compound (SMILES): Clc1ccc(Cn2nccc2-c2ccc3nnn(-c4ccc5cn[nH]c5c4)c3c2)c(Cl)c1
InChIKey: WYQPCLQKWKRVAN-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by colorimetric assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 460.33, ALogP 5.52, HBA 6, HBD 1, PSA 77.21, QED 0.38
Compound (SMILES): CCn1c(C(O)(c2ccccc2F)c2ccccc2F)nc2ccc(C(=O)NC)cc21
InChIKey: CGMZBEPXCLYWRJ-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 421.45, ALogP 3.98, HBA 4, HBD 2, PSA 67.15, QED 0.51
Compound (SMILES): CCn1ncc2c(NC3CCCCC3)c(C(=O)NCCCCCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)cnc21
InChIKey: ISLRWTXXFRBTMH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 602.23, ALogP 7.68, HBA 7, HBD 3, PSA 96.76, QED 0.14
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1C[C@@H](SCCc2ccccc2)CN1C(=O)[C@@H](CC1CCCCC1)NC(=O)c1ccc2ccccc2c1)B(O)O
InChIKey: FILFQYDYYNPYRQ-WZJLIZBTSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of full length His-tagged human HTRA1 using Mca-H20PT as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by spectrofluorometry
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 657.69
Compound (SMILES): CCc1ccc(/C=C2\SC(=O)N(CCNC(=O)[C@H]3C[C@@H]4C[C@H]3[C@@H](O)[C@H]4O)C2=O)cc1
InChIKey: ASOQKZPGBLSXSN-BGFIBISZSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Binding affinity to recombinant full-length DDK-tagged human c-Myc expressed in HEK293T cells assessed as inhibition of Max/c-Myc protein-protein interaction incubated for 1 hr by ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 430.53, ALogP 1.78, HBA 6, HBD 3, PSA 106.94, QED 0.59
Compound (SMILES): NC(=S)c1cccc(-c2cn(CC3CCCC3)c3cc(N)ccc23)c1
InChIKey: HWOFGEHMUVGIAV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 349.5, ALogP 4.71, HBA 3, HBD 2, PSA 56.97, QED 0.53
Compound (SMILES): C[C@@H]1C[C@H]2C(=O)OC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)/C=C/C=C/C=C/C=C/C=C/C(=O)NC3=C(O)CCC3=O)C(=O)N3CCC[C@H]3C(=O)N(C)[C@@H](C)C(=O)N[C@@H](C)C(=O)N2C1
InChIKey: ODKIYTBYJKALOK-BKZRIAMSSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A6G7
Assay: Activation of Escherichia coli BLR (DE3) ClpP using Abz-DFAPKMALVPYNO2 as substrate assessed as degradation of substrate peptide preincubated for 15 mins followed by substrate addition measured every 30 mins for 2 hrs by fluorescence assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 896.01, ALogP 1.36, HBA 11, HBD 5, PSA 240.93, QED 0.11
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(c2nc(-c3ccc4cn[nH]c4c3)nc(N3CCOCC3)n2)CC1
InChIKey: FMWMCQQWSGHKLT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 using histone as substrate after 1 hr in presence of biotinylated NAD+ by ELISA
Measurement: IC50 = 0.6761 nM (pChEMBL 9.170000076293945)
Descriptors: MW 646.69, ALogP 3.18, HBA 10, HBD 2, PSA 149.12, QED 0.28
Compound (SMILES): Cl.c1ccc(OCc2cc(N3CCNCC3)no2)cc1
InChIKey: JKLNEXIPYCGGHV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-pentazocine from rat brain sigma1 receptor by PDSP assay
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 259.31, ALogP 1.66, HBA 5, HBD 1, PSA 50.53, QED 0.9
Compound (SMILES): COc1ccc(-c2nc(NC(=O)C3CCN(Cc4ccc(F)cc4C(F)(F)F)CC3)sc2-c2ccc(OC)cc2)cc1
InChIKey: CIHYPWXDKRZDGE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using BTCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman assay
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 599.65, ALogP 7.5, HBA 6, HBD 1, PSA 63.69, QED 0.21
Compound (SMILES): CN(CCCn1ccnc1)CCC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2
InChIKey: MMLJJIMLZBDNRV-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 481.65, ALogP 3.61, HBA 9, HBD 2, PSA 87.97, QED 0.38
Compound (SMILES): Cc1ccc(-n2cc(NC(=O)c3cccc(NS(=O)(=O)c4ccccc4)c3)cn2)cc1
InChIKey: KXLJQXHHKHCPLS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of bFGFR (unknown origin) incubated for 30 mins by enzyme immunoassay
Measurement: IC50 = 16250 nM (pChEMBL 4.789999961853027)
Descriptors: MW 432.51, ALogP 4.23, HBA 5, HBD 2, PSA 93.09, QED 0.48
Compound (SMILES): O=c1c(-c2ccc3ncccc3c2)c(Nc2ccncn2)[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn12
InChIKey: RNRXHOHQASLINO-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 507.56, ALogP 6.11, HBA 7, HBD 2, PSA 100.86, QED 0.29
Compound (SMILES): N=C(N)NCCC[C@H](N)CNC(=O)NCCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: NVCOAWVIVZZLNG-YFNVTMOMSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of biotinylated human VEGF-A165 binding to recombinant human NRP1 receptor after 2 hrs by chemiluminescence analysis relative to control
Measurement: IC50 = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 681.84, ALogP -2.81, HBA 9, HBD 12, PSA 323.99, QED 0.04
Compound (SMILES): CC(C)(C)CN1C[C@@]2(CCC[C@H](Cn3cnc4ccc(C#N)cc43)C2)OC1=O
InChIKey: SWQFFJVGEHZGRF-JTSKRJEESA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Inhibition of human TRPV4 expressed in baculovirus infected HEK/MSR 2 cells pre-incubated for 10 mins followed by GSK634775A addition by Fura-2 dye based FLIPR assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 380.49, ALogP 4.34, HBA 5, HBD 0, PSA 71.15, QED 0.79
Compound (SMILES): COc1cccc2c(C(=O)c3c(Cl)cccc3Cl)cn(-c3ccc(C(=O)O)cc3)c12
InChIKey: SVPFOBPTQMVRJN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GST-tagged RORgammat LBD (unknown origin) using fluorescein-D22 co-activator peptide as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 440.28, ALogP 5.88, HBA 4, HBD 1, PSA 68.53, QED 0.39
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)O)c(C(=O)O)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: VTDLARPPPLYXCN-IEBWSBKVSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 517.54, ALogP 2.97, HBA 7, HBD 5, PSA 186.48, QED 0.08
Compound (SMILES): Cl.Cl.NCc1nc(S(=O)(=O)c2cc(C(=O)O)cc(-c3ccccc3)c2)cs1
InChIKey: YKVCYSNHFSETSL-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 1 hr by luminescence based assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 374.44, ALogP 2.8, HBA 6, HBD 2, PSA 110.35, QED 0.71
Compound (SMILES): C=CC(=O)N1CCC(Oc2nc(Nc3ccc(N4CCOCC4)cc3)nc3[nH]cc(-c4ccnc(NC)c4)c23)CC1
InChIKey: JHSHKERQDYXVKN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant human N-terminal His6-tagged ITK (352 to 617 residues) expressed in baculovirus infected Sf21 insect cells using STK substrate by HTRF assay
Measurement: IC50 < 1.26 nM (pChEMBL 8.899999618530273)
Descriptors: MW 554.66, ALogP 4.2, HBA 9, HBD 3, PSA 120.53, QED 0.28
Compound (SMILES): COc1ccc(/C=C/c2nc(NCCCN3CCOCC3)c3ccc(Cl)cc3n2)cc1
InChIKey: VQAGMSQTSNOUJA-BJMVGYQFSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 438.96, ALogP 4.6, HBA 6, HBD 1, PSA 59.51, QED 0.52
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)CN(C)C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)c1cc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)ccc1C(=O)O)C(C)C)C(C)C)C(N)=O
InChIKey: SGFTXBPFFHYBGZ-LQDGHHQFSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 2977.37
Compound (SMILES): CCN(c1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cccc(C(=O)NC2(c3ncccn3)CC2)c1)S(C)(=O)=O
InChIKey: AWFOIGBVORNGMF-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b NS5B RNA dependent RNA polymerase infected in human HuH7 replicon cells after 3 days by luciferase reporter gene assay
Measurement: EC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 627.7, ALogP 5.26, HBA 7, HBD 2, PSA 134.5, QED 0.23
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(C(=O)c2ccccc2)c2ccc(CN3CCc4ccccc4C3)cc21.O=C(O)C(F)(F)F
InChIKey: PUTXFJYSTPWNPG-XCVPDAMTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membranes measured after 1 hr by liquid scintillation counting method
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 588.75, ALogP 5.35, HBA 5, HBD 3, PSA 98.9, QED 0.27
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: FAYPUGOAHHAWLQ-UEJPKYANSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1738.03
Compound (SMILES): C=CC(=O)N1CCN(c2ncnc3c2CCN(c2c(C)ccc4[nH]ncc24)C3)CC1
InChIKey: YPUTZWWHKAMVGK-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human NCI-H358 cells assessed as reduction in ERK phosphorylation measured after 3 hrs by Western blot analysis
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 403.49, ALogP 2.06, HBA 6, HBD 1, PSA 81.25, QED 0.67
Compound (SMILES): COc1cccc2nc(C(=O)N(CCN(C)C)[C@@H]3CS(=O)(=O)c4c3ccc(C(F)(F)F)c4Cl)c(-c3ccc(F)c(C)c3)n12
InChIKey: SFINUNQCFJCVLF-OAQYLSRUSA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Inhibition of human CENP-E motor domain assessed as ADP levels preincubated with protein motor domain/microtubule for 60 mins followed by ATP addition measured after 20 mins by ADPglo assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 639.07, ALogP 5.66, HBA 7, HBD 0, PSA 84.22, QED 0.24
Compound (SMILES): O=C(Nc1ccc(-c2nn[nH]n2)cc1)c1cc(-c2ccccc2)cn1Cc1csc(N2CCCCC2)n1
InChIKey: XQAOUSPQIFUQBF-UHFFFAOYSA-N
Target: Dynamin-1-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: O00429
Assay: Inhibition of DRP1 (unknown origin) using GTP as substrate incubated for 20 mins by malachite green reagent based colorimetric assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 510.63, ALogP 5.08, HBA 8, HBD 2, PSA 104.62, QED 0.32
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCC(NS(=O)(=O)CC(C)C)CC4)cc3n2)cc1Cl
InChIKey: CGWFOGIFDVWUPR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 507.06, ALogP 4.22, HBA 7, HBD 1, PSA 85.17, QED 0.49
Compound (SMILES): O=C(c1cc2ccccc2[nH]1)N1CCC(c2ccccc2C(F)(F)F)CC1
InChIKey: HIKWYTOJBKQELT-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Competitive displacement of 3[H]retinol from biotinylated RBP4 (unknown origin) by surface plasmon resonance analysis
Measurement: IC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 372.39, ALogP 5.21, HBA 1, HBD 1, PSA 36.1, QED 0.66
Compound (SMILES): C[C@H]1CCN1c1nc(N2C[C@@H]3[C@@H](CC(=O)O)[C@@H]3C2)cc(C(F)(F)F)n1
InChIKey: MDUYWDNWFXSMJJ-XWLWVQCSSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A1 (unknown origin)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 356.35, ALogP 2.25, HBA 5, HBD 1, PSA 69.56, QED 0.89
Compound (SMILES): CS(=O)(=O)Nc1ccccc1CNc1ccc2[nH]nc(-c3ccc(NC4CCNCC4)nc3)c2c1
InChIKey: FIBVTKLVMWYXQC-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human GST-tagged TRKA (436 to 790) expressed in baculovirus expression system using TK-biotin peptide as substrate incubated for 45 min by TR-FRET assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 491.62, ALogP 3.77, HBA 7, HBD 5, PSA 123.83, QED 0.25
Compound (SMILES): COc1ccccc1N1CCC2(CCN(CCCSc3nnc(-c4ccc(-c5ncco5)cc4)n3C)CC2)CC1
InChIKey: MSFHSIRZEOQLNY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from recombinant human D3 receptor stably expressed in HEK293 cell membranes measured after 60 mins by scintillation counting analysis
Measurement: Ki = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 558.75, ALogP 6.01, HBA 9, HBD 0, PSA 72.45, QED 0.18
Compound (SMILES): C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C3CC3)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1
InChIKey: FRSNLUYKWNTJHX-KRWDZBQOSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP bound recombinant human His-tagged KRAS G12C/C118A mutant (1 to 169 residues) assessed as reduction in SOS1-mediated GDP/GTP nucleotide exchange by measuring the disruption between GDP-bound recombinant His-tagged KRAS G12C/C118A (1 to 169 residues) and Ras binding domain of GST-tagged c-RAF (1 to 149 residues) preincubated for 5 mins followed by SOS1 and GTP addition and further incubated for 30 mins by AlphaLISA assay
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 560.03, ALogP 5.05, HBA 7, HBD 1, PSA 91.56, QED 0.34
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
InChIKey: KHVVJKLNKLQLJZ-SFHVURJKSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: TR-FRET (human RIPK1)
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 481.35, ALogP 3.12, HBA 5, HBD 0, PSA 67.67, QED 0.58
Compound (SMILES): c1ccc2c(N3CCCCC3)c3c(nc2c1)CCCC3
InChIKey: PHKKNMUDCVZREA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE assessed as dissociation constant for enzyme-inhibitor complex using butyrylthiocholine iodide as substrate measured for 125 secs by Ellman's method
Measurement: Ki = 1898 nM (pChEMBL 5.71999979019165)
Descriptors: MW 266.39, ALogP 4.1, HBA 2, HBD 0, PSA 16.13, QED 0.77
Compound (SMILES): NCCNc1ccc(N2C(=O)CN=C(C3CCCCC3)c3ccc(Cl)cc32)cc1
InChIKey: QPGNUPGTGBOULS-UHFFFAOYSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Antagonist activity at human PTHR1 expressed in CHOK1 cells co-expressing Gs/Gq assessed as reduction in human PTH (1 to 34 residues)-induced cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 410.95, ALogP 4.76, HBA 4, HBD 2, PSA 70.72, QED 0.75
Compound (SMILES): Cc1ccc(CNC(=O)[C@@H]2Cc3cn(c4ccccc34)CCCCCn3ccnc3C(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N2)cc1
InChIKey: JZISDTOEVMXUOD-KYJUHHDHSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human hepatic cell derived 20s constitutive proteasome beta5 chymotrypsin-like activity using Suc-WLA-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 653.83, ALogP 4.02, HBA 7, HBD 4, PSA 139.15, QED 0.25
Compound (SMILES): COc1ccccc1CCn1cnc2sc3c(c2c1=O)CCN(S(=O)(=O)N1CCCCC1)C3
InChIKey: KBJFLNHUSYJTSU-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X3 receptor expressed in HEK293-Tet-on cells assessed as alpha,beta-methylene-ATP-stimulated Ca2+ influx by Fluo-4 assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 488.64, ALogP 2.8, HBA 7, HBD 0, PSA 84.74, QED 0.53
Compound (SMILES): Cc1cnc(Nc2ccc([N+](=O)[O-])cc2)nc1-c1cc2c(o1)CCN(C(=O)CC#N)C2
InChIKey: FVBZCLBUNLHRGP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using TK-substrate-biotin as substrate preincubated for 5 mins followed by substrate addition and measured by 30 mins by HTRF assay
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 418.41, ALogP 3.5, HBA 8, HBD 1, PSA 138.19, QED 0.49
Compound (SMILES): Cc1[nH]c2c(N3CCCCC3)c(-c3ccccc3)nn2c(=O)c1-c1ccc2[nH]cnc2c1
InChIKey: ZLMBSLZGPFVFHS-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 424.51, ALogP 4.53, HBA 5, HBD 2, PSA 82.08, QED 0.45
Compound (SMILES): N#CCCNC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: RRDFQSSXRRLDNP-SFHVURJKSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) expressed in HEK293T cells coexpressing HTRA4 and Actin-LC3B-dNGLuc after 24 hrs by luciferase release assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.41, ALogP 2.55, HBA 4, HBD 2, PSA 91.22, QED 0.72
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccccc1Cl
InChIKey: KIZLWMUMCUVNOW-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 30 mins by spectrophotometric method
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 384.84, ALogP 4.95, HBA 4, HBD 1, PSA 72.2, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1cn(-c2ccccc2COC(=O)c2ccccc2)nn1)C(=O)NO
InChIKey: PHDOMKDPXJNFMQ-FQEVSTJZSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsomal APN using L-Leu-p-nitroanilide as substrate after 30 mins
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 480.53, ALogP 2.34, HBA 8, HBD 4, PSA 147.47, QED 0.2
Compound (SMILES): C[C@H]1C[C@H]2C(=O)O[C@@H](C)[C@H](NC(=O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)Nc3ccc(OC(F)(F)F)cc3)C(=O)N3CCC[C@H]3C(=O)N(C)[C@@H]([C@H](C)O)C(=O)N[C@@H](C)C(=O)N2C1
InChIKey: TUYLBCJYVDIPFF-JVCDSFLPSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Displacement of ADEP2591 from Staphylococcus aureus ClpP expressed in Escherichia coli BL21 (DE3) incubated for 120 mins by fluorescence polarization assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 881.85, ALogP 1.97, HBA 10, HBD 5, PSA 216.02, QED 0.19
Compound (SMILES): Cc1c(C(=O)N2CCC(C(=O)C3CC3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: YUZGCXCJAHBSCY-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 394.44, ALogP 1.35, HBA 7, HBD 1, PSA 105.36, QED 0.72
Compound (SMILES): O=C(N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)N5CCOCC5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1)N1CCOCC1
InChIKey: JAQSBZGLXYODOQ-TWOGUARRSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in human HuH7 replicon cells assessed as reduction in subgenomic viral RNA replication treated for 2 days followed by compound washout and subsequent compound dosing measured after 1 day by SEAP reporter gene assay
Measurement: EC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 951.19, ALogP 8.49, HBA 10, HBD 2, PSA 149.54, QED 0.13
Compound (SMILES): CC(C)(C#N)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)n2)cc1
InChIKey: GXECWLWWAWBZEU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 383.46, ALogP 3.48, HBA 5, HBD 2, PSA 104.69, QED 0.72
Compound (SMILES): CN1CCCN(S(=O)(=O)c2cccc(C(=O)N/N=C3\CCc4cccc(O)c43)c2)CC1
InChIKey: LFBKEUGPTUXAFC-FCDQGJHFSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 442.54, ALogP 1.8, HBA 6, HBD 2, PSA 102.31, QED 0.7
Compound (SMILES): Cc1nc(CNCCC(=O)Nc2sc3c(c2-c2nc4cnccc4s2)CCNC3)no1
InChIKey: DCMHXJLXARRFLL-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 455.57, ALogP 2.88, HBA 10, HBD 3, PSA 117.86, QED 0.36
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)-c2ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(C)C)[nH]4)cc2-3)[nH]1)C(C)C
InChIKey: QXVRMMRUZPFBBJ-IZBQCXFTSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a infected in HuH-Lcu-Neo cells assessed as reduction in viral replication incubated for 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.0531 nM (pChEMBL 10.270000457763672)
Descriptors: MW 740.91, ALogP 7.12, HBA 7, HBD 3, PSA 139.55, QED 0.14
Compound (SMILES): O=C1/C(=C/c2ccccc2)CNCC12C(c1ccccc1)C(Cc1c[nH]c3ccccc13)NC21c2ccccc2C2N=c3ccccc3=NC21
InChIKey: IVPSVNUXGICLEA-UQRQXUALSA-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 and measured after 30 mins by Ellman's method
Measurement: IC50 = 7350 nM (pChEMBL 5.130000114440918)
Descriptors: MW 651.81, ALogP 5.98, HBA 5, HBD 3, PSA 81.64, QED 0.21
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCc2cn(CC(Cn3cc(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)O[C@@H]([C@@H]4OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]4NC(C)=O)[C@H](O)CO)nn3)(Cn3cc(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)O[C@@H]([C@@H]4OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]4NC(C)=O)[C@H](O)CO)nn3)Cn3cc(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)O[C@@H]([C@@H]4OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]4NC(C)=O)[C@H](O)CO)nn3)nn2)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=N)N
InChIKey: MIMDJFHPRWQRTI-DIOSJPNKSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Udorn/307/1972 H3N2)
UniProt: P0DOF9
Assay: Inhibition of zanamivir/oseltamivir resistant recombinant Influenza A virus (A/Moscow/10/99(H3N2)) Neuraminidase N2 E119V/I222L double mutant expressed in baculovirus infected insect cells using 4-MU-NANA as substrate preincubated for 30 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 4004.29
Compound (SMILES): O=c1cc(N[C@H]2C[C@H](N3CCN(c4nccc5ccccc45)CC3)C2)c2ccccc2o1
InChIKey: BEOVKUPOSOHJTC-MXVIHJGJSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AFI2
Assay: Inhibition of Escherichia coli ATCC 25922 DNA topoisomerase 4 subunit ParC assessed as reduction in decatenation of kinetoplast DNA incubated for 30 mins by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 426.52, ALogP 4.11, HBA 6, HBD 1, PSA 61.61, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(-c2ccccc2)nc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1
InChIKey: NDVPAPQGOZGJQP-DPSBBIDJSA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of 20S immunoproteasome beta 2 (unknown origin) by cell based ABPP assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 661.87, ALogP 4.17, HBA 7, HBD 4, PSA 160.35, QED 0.18
Compound (SMILES): CCCc1ccc2nc(C(O)(c3ccccc3)c3ccccc3)n(CC)c2c1
InChIKey: YROVUNJYFLHCJV-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 370.5, ALogP 5.29, HBA 3, HBD 1, PSA 38.05, QED 0.5
Compound (SMILES): CCN1CCN(c2cccc3c2CN(S(=O)(=O)c2ccccc2)C3)CC1
InChIKey: KOFBMNJKMVTHSV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in CHO-K1 cells incubated for 3 hrs by scintillation counting analysis
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 371.51, ALogP 2.53, HBA 4, HBD 0, PSA 43.86, QED 0.83
Compound (SMILES): CN1C(=O)c2[nH]c3ccccc3c2CN2CC[C@@H]1C2.O=S(=O)(O)O
InChIKey: VECICYCXBVSBDD-HNCPQSOCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphin from human mu opioid receptor incubated for 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 255.32, ALogP 1.83, HBA 2, HBD 1, PSA 39.34, QED 0.78
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCN(CC5CCO5)CC4)cc3)sc2n1
InChIKey: GZSYUPHSUUBSMQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 465.62, ALogP 3.07, HBA 7, HBD 2, PSA 83.72, QED 0.56
Compound (SMILES): CC(/C=C/C1=CCCCC1)=C\C=C\C(C)=C\CN
InChIKey: ZEEKMKPUEYHPGC-ZOKDAMQKSA-N
Target: Retinoid isomerohydrolase (SINGLE PROTEIN), Bos taurus
UniProt: Q28175
Assay: Inhibition of RPE65 in bovine RPE microsomes assessed as reduction in 11-cis-retinol production pre-incubated at room temperature for 5 mins before all-trans-retinol addition and further incubated for 15 mins to 2 hrs in presence of CRALBP by normal phase HPLC analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 243.39, ALogP 4.45, HBA 1, HBD 1, PSA 26.02, QED 0.71
Compound (SMILES): CCNC(=S)N/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIKey: CXNGJLKZGWSKOQ-CXUHLZMHSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH (unknown origin) assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH by fluorescence based assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 318.36, ALogP 2.67, HBA 5, HBD 2, PSA 92.7, QED 0.38
Compound (SMILES): COCCN1CCN(C(CN2CCC(N3CCCCC3)CC2)c2ccccc2Cl)CC1
InChIKey: GTVQRSZUKJRTRA-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.08, ALogP 3.6, HBA 5, HBD 0, PSA 22.19, QED 0.6
Compound (SMILES): CC(=O)Nc1ccc(Nc2nc(Nc3ccccc3P(C)(C)=O)c3cc[nH]c3n2)cc1
InChIKey: CNTZRYGAFOZZCJ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant N-terminal GST-tagged human FAK (327 to 1052 residues) expressed in baculovirus expression system using TK as substrate incubated for 50 mins in presence of ATP and measured after 1 hr by HTRF assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 434.44, ALogP 4.65, HBA 6, HBD 4, PSA 111.8, QED 0.33
Compound (SMILES): Cc1c(C(F)(F)F)nc(-c2ccc(Cl)o2)n1-c1c(Cl)ccc(N2CC(C(=O)O)C2)c1Cl
InChIKey: XHCGKVYORHHKEM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human full-length eGFP-tagged RORgammat expressed in human HUT78 T-cells assessed as inhibition of PMA/CD3 monoclonal antibody stimulated IL-17 secretion after 48 hrs by ELISA
Measurement: IC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 494.68, ALogP 5.94, HBA 5, HBD 1, PSA 71.5, QED 0.49
Compound (SMILES): CC[C@@H]1Cc2c(C)cc(-c3cncnc3)c(O)c2C(=O)O1
InChIKey: HGYADYWFTAATEA-LLVKDONJSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine as substrate incubated for 10 mins by UPLC-ESI-MS/MS analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 284.31, ALogP 2.65, HBA 5, HBD 1, PSA 72.31, QED 0.86
Compound (SMILES): CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(Cl)nc(N)nc21
InChIKey: YDFGZXSSYDSJRM-UHFFFAOYSA-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 measured after 30 mins by TR-FRET assay
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 343.78, ALogP 3.03, HBA 8, HBD 2, PSA 121.67, QED 0.54
Compound (SMILES): Cc1c(C(=O)N2CC(N3CCC(F)(F)C3)C2)cnn1-c1nc2[nH]ncc2c(=O)[nH]1
InChIKey: WRNFNFQPESPLBS-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 404.38, ALogP 0.31, HBA 7, HBD 2, PSA 115.8, QED 0.65
Compound (SMILES): Cc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)c(=O)c3ccccc23)cc1C
InChIKey: ZMTRLYPTCSZYDZ-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 1 (SINGLE PROTEIN), Ovis aries
UniProt: O78749
Assay: Inhibition of ovine COX1 preincubated for 5 mins followed by arachidonic acid addition and measured after 2 mins by colorimetric method
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 405.48, ALogP 3.32, HBA 5, HBD 1, PSA 95.05, QED 0.57
Compound (SMILES): O=C(CCN1CCc2nc(NC3Cc4ccccc4C3)ncc2C1)c1ccc2[nH]c(=O)oc2c1
InChIKey: XQEZVPRVJMIIGM-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant full length human C-terminal His-tagged autotaxin expressed in human 293E cells assessed as choline release using lysophosphatidylcholine as substrate after 1 hr by Amplex red fluorescence assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 455.52, ALogP 3.12, HBA 7, HBD 2, PSA 104.12, QED 0.43
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(C#N)c2)o1
InChIKey: KWDFYXHPIWMTET-GOSISDBHSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 426.47, ALogP 2.67, HBA 6, HBD 3, PSA 135.67, QED 0.16
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(C(=O)N[C@@H](CC(=O)O)C(=O)OC(C)(C)C)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: GHDKEQSWCYKKRC-UODIDJSMSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 688.78, ALogP 3.89, HBA 10, HBD 5, PSA 213.81, QED 0.03
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(C(=O)C5CCCC5)CC4)cc3n2)cc1Cl
InChIKey: VLJRTILMZZXMMB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 7.68 nM (pChEMBL 8.119999885559082)
Descriptors: MW 468.99, ALogP 4.51, HBA 6, HBD 0, PSA 59.31, QED 0.55
Compound (SMILES): Fc1cccc2c1C(C1CCOCC1)n1cncc1-2
InChIKey: BOWARUSNPLVLDN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 expressed in Escherichia coli Rosetta measured after 1 hr by microplate reader analysis
Measurement: IC50 = 969 nM (pChEMBL 6.010000228881836)
Descriptors: MW 258.3, ALogP 3.02, HBA 3, HBD 0, PSA 27.05, QED 0.79
Compound (SMILES): COc1cccc(C2CS(=O)(=O)Oc3c2c(C2CC2)nn3-c2ccccc2F)c1
InChIKey: JDYMQNQPWRPNLQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 414.46, ALogP 3.75, HBA 6, HBD 0, PSA 70.42, QED 0.61
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2-c2nc3ccccc3n2C(=O)c2ccc(C)nc2)cc1
InChIKey: UIDOVRXXLKWQFE-UHFFFAOYSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of Escherichia coli FabH in presence of radiolabelled substrates and acetyl-coA by enzyme coupled FabD/FabH assay system
Measurement: IC50 = 16880 nM (pChEMBL 4.769999980926514)
Descriptors: MW 469.55, ALogP 6.26, HBA 6, HBD 0, PSA 65.6, QED 0.31
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)C2)C(=O)O)c(C)c1
InChIKey: SNTLUFHEOMJBDE-KRHZDIOLSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of fibronectin binding to human integrin alpha5beta1 extracellular domain incubated for 1 hr by competitive ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 909.01, ALogP 5.11, HBA 12, HBD 7, PSA 249.73, QED 0.05