lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCCCCCCC[N+](CC)(CO)CO.[Br-]
InChIKey: CYOFBZRGYTVCGJ-UHFFFAOYSA-M
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus 2 Taiwanese PL046 NS2B-NS3 protease using Ac-TTSTRR-pNA as substrate preincubated for 10 mins followed by addition of substrate measured after 2 hrs
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 330.58, ALogP 5.2, HBA 2, HBD 2, PSA 40.46, QED 0.21
Compound (SMILES): CNCCCCNc1cc2c(cc1F)c(=O)c(C(=O)O)cn2Cc1ccc(-c2ccccc2)cc1
InChIKey: KZJKUPSDLGJCCG-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human topoisomerase 1 using supercoiled pBR322 plasmid DNA as substrate after 15 mins by ethidium bromide staining based agarose gel electrophoresis method
Measurement: IC50 = 88300 nM (pChEMBL 4.050000190734863)
Descriptors: MW 473.55, ALogP 4.97, HBA 5, HBD 3, PSA 83.36, QED 0.28
Compound (SMILES): O=S(=O)(Nc1cccc2cccnc12)C1CCCCC1
InChIKey: BJEMBJQSLOKYEW-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition recombinant human N-terminal 6His-tagged GLO1 (2 to 184 residues) expressed in Escherichia coli using MG as substrate preincubated for 15 to 20 mins followed by substrate addition and measured every 1 min for 8 mins
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 290.39, ALogP 3.31, HBA 3, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): Cc1cccc(-c2nc3n(c2-c2cc4cnccc4s2)CCN3)n1
InChIKey: FPKHCAHBTFJUMY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 Kinase Phosphorylation: The kinase activity of ALK5 was assessed by measuring radiolabelled phosphate[33P] incorporation into the generic substrate, casein. The kinase domain of human ALK5 (200th to 503th amino acids) was fused to the N-terminal GST/histidine tag and the kinase construct was engineered to be expressed from insect cells. The purified ALK5 protein was mixed with the casein substrate (final concentration, 2 mg/mL), and reaction buffer (containing 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT and 1% DMSO) was added thereto. DMSO solution of each test compound of formula (I) having different concentrations was prepared using pure DMSO, and each solution was delivered to the reaction mixture. 33P-ATP (specific activity 0.01 μCi/μl final) was delivered into the reaction mixture thus obtained for initiating the reaction, followed by incubation at room temperature for 2 hours. After incubation, the reaction solution was spotted onto P81 ion exchange paper, the paper was washed extensively with 0.75% phosphoric acid. Then, the paper was air-dried and counted.
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 333.42, ALogP 3.96, HBA 6, HBD 1, PSA 55.63, QED 0.6
Compound (SMILES): O=c1n(-c2ccc(C(F)(F)F)cc2)nc(COc2ccc(-c3ccc(NS(=O)(=O)c4ccccc4)cn3)cc2)n1-c1ccccc1F
InChIKey: ZMLSDPXSEIUVAI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Antagonist activity at recombinant human PPARdelta assessed as inhibition of GW0742-induced receptor activation after overnight incubation by cell-based luciferase reporter gene assay
Measurement: IC50 = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 661.64, ALogP 6.62, HBA 8, HBD 1, PSA 108.11, QED 0.17
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@H](CCCCNC(=O)Cc1ccc(/N=N/c2ccc(N(C)C)cc2)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: PUHQWQPHJZSPFH-BGDZGSFMSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human SIRT2 defatty-acylase activity using SFP3 as substrate measured at 5 mins interval for 60 mins in presence of NAD+ by fluorescence assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 1041.27
Compound (SMILES): CC1(c2ccc(S(N)(=O)=O)cc2)NC(=O)N(CC(=O)c2ccncc2)C1=O
InChIKey: CCNGKRPAGWYJMX-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis DprE1 expressed in Escherichia coli BL21(DE3) cells
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 388.4, ALogP 0.38, HBA 6, HBD 2, PSA 139.53, QED 0.56
Compound (SMILES): COC1=CC(=O)N(C(=O)/C=C/[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)OC(=O)[C@H](C(C)C)N(C)C)[C@H]1C
InChIKey: XFUISEXCEYJHFX-HDQHNUFJSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using fluorogenic substrate cbz-FR-AMC monitored for 90 to 120 mins by spectrophotometry
Measurement: IC50 = 6.64 nM (pChEMBL 8.180000305175781)
Descriptors: MW 578.75, ALogP 2.41, HBA 8, HBD 2, PSA 134.35, QED 0.22
Compound (SMILES): COc1ccc2c(c1)c(-c1nc3ccccc3nc1Cl)cn2C(C)C
InChIKey: BJOBUFZPVRWAHG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant His-tagged human PDE4B expressed in Sf9 cells using cAMP as substrate preincubated with enzyme for 15 mins followed by substrate addition and incubated for 1 hr by PDELight HTS cAMP phosphodiesterase Kit based luminometry
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 351.84, ALogP 5.49, HBA 4, HBD 0, PSA 39.94, QED 0.49
Compound (SMILES): Cc1[nH]cnc1-c1nc2cnccn2c1NCCN1CCOCC1
InChIKey: DUISGNNXHVCBCX-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPN9
Assay: Inhibition of recombinant TRIM33 PHD bromodomain (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 70950 nM (pChEMBL 4.150000095367432)
Descriptors: MW 327.39, ALogP 1.17, HBA 7, HBD 2, PSA 83.37, QED 0.73
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)[C@@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccc2ccccc2c1)C(C)C)C(C)(C)C)C(N)=O
InChIKey: YJNMCDCXXCAYNM-OJWOXEHNSA-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 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 2528.95
Compound (SMILES): CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCc3c(Cl)cccc3C2)CC1
InChIKey: AFAMVWBXPZJINL-JCNLHEQBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at human Gi/o-coupled D2R expressed in HEK293T cells assessed as inhibition of isoproterenol-induced cAMP accumulation preincubated for 15 mins followed by isoproterenol-stimulation and measured by Glosensor-based luminescence assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 363.93, ALogP 3.92, HBA 2, HBD 1, PSA 35.58, QED 0.88
Compound (SMILES): CC(O)(C#Cc1cc(-n2ccc3cnc(N)nc32)c(F)cc1F)c1nccs1
InChIKey: JGPBZZUKQLVWNM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant human N-terminal GST-tagged NIK (318 to 947 residues) expressed in baculovirus infected Sf9 cells using ultrapure ATP as substrate measured after 1 hr by ADP-glo assay
Measurement: IC50 = 641 nM (pChEMBL 6.190000057220459)
Descriptors: MW 397.41, ALogP 3, HBA 7, HBD 2, PSA 89.85, QED 0.51
Compound (SMILES): O=C(NCc1ccc(B(O)O)cc1)c1ccccc1Nc1ccc([N+](=O)[O-])c2nonc12
InChIKey: DFVATHMAHQYGPC-UHFFFAOYSA-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 433.19
Compound (SMILES): CN(C)CCNC(=O)c1cccc(Oc2cc(CN)cc(C(F)(F)F)n2)c1.Cl.Cl
InChIKey: HDGHXUKREPJPTK-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 382.39, ALogP 2.64, HBA 5, HBD 2, PSA 80.48, QED 0.77
Compound (SMILES): NCc1cc(=O)c2cc(-c3ccccc3)ccc2[nH]1
InChIKey: BJMXYBJUGHYLPA-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 250.3, ALogP 2.65, HBA 2, HBD 2, PSA 58.88, QED 0.73
Compound (SMILES): C=CC(=O)N1CCN(c2ccc(C(F)(F)F)c(C3=C(c4ccc(Cl)cc4)C(=O)NC3=O)c2)CC1
InChIKey: MUFQZEAZWAMCGN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human N-terminal His-tagged JAK3 (795 to 1124 residues) expressed in baculovirus expression system in presence of 6 uM ATP by HTRF assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 489.88, ALogP 3.76, HBA 4, HBD 1, PSA 69.72, QED 0.52
Compound (SMILES): COCC(C)(C)C#Cc1c(Cl)c2c(Cl)cc(C(N)=O)nc2n1[C@H]1CCCNC1
InChIKey: HKOWUXNNUVZKQN-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) assessed as reduction in BAD phosphorylation at Ser-112 residue by TR-FRET assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 423.34, ALogP 3.39, HBA 5, HBD 2, PSA 82.17, QED 0.74
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C
InChIKey: BCPXHAXUZYNYII-SRFFBIKWSA-N
Target: Dickkopf-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94907
Assay: Inhibition of biotin-labeled human recombinant DKK1 assessed as reduction in DKK1 interaction with LRP-6/Fc incubated overnight by chemiluminescence based Alpha-screen assay
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 4597.13
Compound (SMILES): CCCC1C(C(=O)Nc2ccccc2C)=C(C)NC2=C1C(=O)CCC2
InChIKey: ZCSQXXUXMHTANR-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Agonist activity at human FFA3 receptor stably expressed in Flp-In T-Rex HEK293 cells cotransfected with eYFP assessed as inhibition of forskolin-induced cAMP production measured after 1 hr by fluorescence plate reader assay
Measurement: EC50 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 338.45, ALogP 4.23, HBA 3, HBD 2, PSA 58.2, QED 0.86
Compound (SMILES): Oc1ccc(-c2nc(N3CCCCC3)c3nc[nH]c3n2)cc1
InChIKey: MXYYZWVYIXOVIS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1 receptor expressed in CHO-A1 cells incubated for 60 mins by scintillation counting method based radioligand competitive binding assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 295.35, ALogP 2.72, HBA 5, HBD 2, PSA 77.93, QED 0.76
Compound (SMILES): CC(C)=CCc1ccc(/C=C/C(=O)O)cc1OC(=O)CCc1ccccc1
InChIKey: ZDAFNOSGSMUQEY-GXDHUFHOSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 (D3) using S-tetralol as substrate in presence of NADP+ by UV-spectrophotometric method
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 364.44, ALogP 4.83, HBA 3, HBD 1, PSA 63.6, QED 0.32
Compound (SMILES): C=CCCCn1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c2c(N)ncnc21
InChIKey: QOQFTDSRMZJMPY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3 (564 to end residues) using EAIYAAPFAKKK as substrate measured after 40 mins in presence of [gamma-33P]-ATP by scintillation counting analysis
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 459.55, ALogP 5.58, HBA 7, HBD 3, PSA 123.89, QED 0.24
Compound (SMILES): CN(Cc1cc(C(=O)Nc2cccc(-c3ccc4c(c3)OCCO4)c2C#N)c2nncn2c1)CC(O)CO
InChIKey: RFYMAMRIKHKHSG-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction after 15 mins by HTRF assay
Measurement: IC50 = 486.2 nM (pChEMBL 6.309999942779541)
Descriptors: MW 514.54, ALogP 2.08, HBA 10, HBD 3, PSA 145.24, QED 0.32
Compound (SMILES): COc1ccccc1-c1cc(N(Cc2ccccn2)Cc2ccccn2)ncn1
InChIKey: ACIPMRHPGKKMKH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR transfected in HEK cells assessed as increase in intracellular calcium release incubated for 30 mins in presence of PNU-120596 by FRET assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 383.45, ALogP 4.15, HBA 6, HBD 0, PSA 64.03, QED 0.48
Compound (SMILES): CS(=O)(=O)c1ccc(CS(=O)(=O)Nc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3F)cc2)cc1
InChIKey: CFSMUMKPYVSGSJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-fused RORgamma LBD (unknown origin) expressed in 293T cells measured after 24 hrs by dual-luciferase reporter gene assay
Measurement: IC50 = 7760 nM (pChEMBL 5.110000133514404)
Descriptors: MW 585.52, ALogP 5.15, HBA 5, HBD 2, PSA 100.54, QED 0.37
Compound (SMILES): C=CC(=O)N1CC(NC(=O)Cn2cc(C(=O)N3CCc4c(cccc4OC)C3)c3cc(Br)cc(C)c32)C1
InChIKey: SEEBZUBVWMZXCU-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Coupled Nucleotide Exchange Assay (2 hours): Purified GDP-bound KRAS protein (aa 1-169), containing both G12C and C118A amino acid substitutions and an N-terminal His-tag, was pre-incubated in assay buffer (25 mM HEPES pH 7.4, 10 mM MgCl2, and 0.01% Triton X-100) with a compound dose-response titration for either 2 hours. Following compound pre-incubation, purified SOS protein (aa 564-1049) and GTP (Roche 10106399001) were added to the assay wells and incubated for an additional 30 min (for 5 min compound pre-incubation) or 1 hour (for 2 hour compound pre-incubation). To determine the extent of inhibition of SOS-mediated nucleotide exchange, purified GST-tagged cRAF (aa 1-149), nickel chelate AlphaLISA acceptor beads (PerkinElmer AL108R), and AlphaScreen glutathione donor beads (PerkinElmer 6765302) were added to the assay wells and incubated for 10 minutes. The assay plates were then read on a PerkinElmer EnVision Multilabel Reader, using AlphaScreen® technology, and data were analyzed using a 4-parameter logistic model to calculate IC50 values.
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 565.47, ALogP 3.43, HBA 5, HBD 1, PSA 83.88, QED 0.46
Compound (SMILES): O=C1Nc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)c3cccc1c23
InChIKey: HWOOYZWUSINQMC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of tetra-acetylated histone H4 peptide (1-21) from recombinant human N-terminal His-tagged BRD4 BD1 (44 to 170 residues) expressed in Escherichia coli incubated for 30 mins followed by further incubation with tetra-acetylated histone H4 peptide (1-21) for 30 mins by Alphascreen assay
Measurement: IC50 = 769.2 nM (pChEMBL 6.110000133514404)
Descriptors: MW 358.81, ALogP 3.86, HBA 3, HBD 2, PSA 75.27, QED 0.75
Compound (SMILES): CN1c2ccc(OC(=O)NCCCCN3CCc4ccccc4C3)cc2CN2CCc3ccccc3C21
InChIKey: RFYZVVPCRZWWHF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 2.5 mins by DTNB reagent based spectrometric method
Measurement: IC50 = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 496.66, ALogP 5.12, HBA 5, HBD 1, PSA 48.05, QED 0.48
Compound (SMILES): Cc1cc(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc3cn(C)nc3C(F)F)cc2)n[nH]1
InChIKey: YLKRWCZKELVYTC-IAGOWNOFSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human whole blood assessed as reduction in calcium ionophore-stimulated LTB4 production preincubated for 30 mins followed by calcium ionophore stimulation and measured after 20 mins by EIA
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 441.48, ALogP 4.68, HBA 5, HBD 2, PSA 92.67, QED 0.54
Compound (SMILES): NC(=O)c1ccc(Cc2ccccc2)cc1-c1cccc(CCC(=O)O)c1
InChIKey: UHEGDWIZAOPGIY-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in CHO cells by patch clamp assay
Measurement: IC50 > 33300 nM (pChEMBL 4.478000164031982)
Descriptors: MW 359.43, ALogP 4.06, HBA 2, HBD 2, PSA 80.39, QED 0.67
Compound (SMILES): O=C(Cc1ccccn1)Nc1nnc(CC2CC(Cc3nnc(NC(=O)Cc4ccccn4)s3)C2)s1
InChIKey: AUKPWEMVERLKJN-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GAC (unknown origin) assessed as NADH formation using 1.8 to 13 mM glutamine as substrate preincubated for 60 mins by resorufin dye based assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 520.64, ALogP 3.35, HBA 10, HBD 2, PSA 135.54, QED 0.32
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccc(C(=O)NCc4ccccc4)o3)[nH]c3c(-c4c(C)n[nH]c4C)c(Cl)ccc23)cc(C)c1Cl
InChIKey: CVCAUJJNCCTLPY-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of MCL1 (unknown origin)
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 748.69, ALogP 7.75, HBA 7, HBD 4, PSA 159.18, QED 0.09
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC(=C\c6ccccc6Cl)/C(=N\NC(=N)N)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: CVUZQRCMVOERRP-AVHNUOAGSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha transcriptional activity in human Hep3B cells after 24 hrs in hypoxic condition by HRE-dual luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 633.32, ALogP 8.91, HBA 3, HBD 4, PSA 111.56, QED 0.12
Compound (SMILES): Cc1cc(Nc2nc(Nc3ccccc3P(C)(C)=O)c3cc[nH]c3n2)ccc1C(=O)NC1CCNCC1
InChIKey: JGZGHSATDKXZTR-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 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 517.57, ALogP 4.48, HBA 7, HBD 5, PSA 123.83, QED 0.23
Compound (SMILES): O=C(O)CC[C@H](NC(=O)NCC[C@H](NC(=O)c1ccc(I)cc1)C(=O)O)C(=O)O
InChIKey: BDIVGCNXIJGBNQ-RYUDHWBXSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA in human LNCaP cell extracts in presence of N-acetylaspartylglutamate by Amplex red glutamic acid dependent fluorescence-based NAALADase assay
Measurement: IC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 521.26, ALogP 0.48, HBA 5, HBD 6, PSA 182.13, QED 0.23
Compound (SMILES): CCOc1ccc(-c2ccc(CCCc3nn(-c4ccc(C(F)(F)F)cc4)c(=O)n3-c3ccc(C(F)(F)F)cc3)cc2)cc1CC(=O)O
InChIKey: AOLVMEKBTUBAKM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Antagonist activity at recombinant human PPARdelta assessed as inhibition of GW0742-induced receptor activation after overnight incubation by cell-based luciferase reporter gene assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 669.62, ALogP 7.93, HBA 6, HBD 1, PSA 86.35, QED 0.14
Compound (SMILES): Cc1cc(C(=O)NC(C)(C)C)cc(C#Cc2ccc3c4c(oc3c2)C(C)(C)c2cc(NS(C)(=O)=O)ccc2C4=O)n1
InChIKey: DCGOHGQJHJXBGW-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human wild type TrkA kinase domain expressed in mouse NIH/3T3 cells by HTRF assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 569.68, ALogP 5.31, HBA 6, HBD 2, PSA 118.37, QED 0.32
Compound (SMILES): O=C(C1=C(c2ccc(CCCOc3ccccc3Cl)cc2)CCNC1)N(Cc1ccccc1Cl)C1CC1
InChIKey: NRSFDDAJOMGPGP-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 using Dabcyl-ERNIef:LSFP-EDANS as substrate incubated for 40 mins by FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 535.52, ALogP 6.94, HBA 3, HBD 1, PSA 41.57, QED 0.29
Compound (SMILES): COCCN1CCN(C(CN2CCC(NC(=O)C3CCCCC3)CC2)c2ccccc2)CC1
InChIKey: NTVIGYTXPWUWOR-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 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 456.68, ALogP 3.15, HBA 5, HBD 1, PSA 48.05, QED 0.62
Compound (SMILES): O=C1CCON1CCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: ZIFGNGTVOKIZRM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli BL21 cells using L-tryptophan as substrate incubated for 30 mins by methylene blue dye based microplate reader analysis
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 429.21, ALogP 1.79, HBA 8, HBD 3, PSA 125.11, QED 0.27
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N[C@@H](CCSC)C(=O)O)c3ccccc23)cc1
InChIKey: UYIIIUSDHMTKKB-NRFANRHFSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Displacement of FITC-LDEETGEFL-NH2 from human KEAP1 Kelch domain (322 to 609 residues) measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 518.61, ALogP 3.75, HBA 7, HBD 3, PSA 133.24, QED 0.33
Compound (SMILES): Cc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2cc(C(=O)O)ccc2n1C/C(F)=C/CN.Cl
InChIKey: PWSRWJMEGVKWES-WPTDRQDKSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of recombinant human C-terminal His-tagged LOLX2 (1-774 residues) expressed in mouse myeloma cells using putrescine as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured every 2.5 mins for 30 mins by Amplex-Red oxidation assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 445.52, ALogP 3.38, HBA 5, HBD 2, PSA 105.63, QED 0.58
Compound (SMILES): O=C(Cn1cnnn1)NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1
InChIKey: PYRSNSKRTHKLPE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 475.87, ALogP 1.21, HBA 9, HBD 2, PSA 135.24, QED 0.54
Compound (SMILES): O=C(c1c2c(nn1-c1ccccc1)CCC(NCc1ccc(F)cc1)C2)N1CCCCC1
InChIKey: OMZGFFVAPHBNDW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor (unknown origin) expressed in HEK293 cell membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 432.54, ALogP 4.28, HBA 4, HBD 1, PSA 50.16, QED 0.65
Compound (SMILES): Cc1csc2c1c(=O)n(CCc1ccccc1)c(=O)n2Cc1cnc[nH]1
InChIKey: HDKVQZPVWAAQSA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2B adenosine receptor expressed in HEK293 cell membranes after 60 mins by radioligand displacement assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 366.45, ALogP 2.55, HBA 6, HBD 1, PSA 72.68, QED 0.59
Compound (SMILES): O=C(O)C(=O)O.c1ccc(OCCNC[C@H]2CO[C@H](C(c3ccccc3)c3ccccc3)O2)cc1
InChIKey: WUJJDVFLNRRCFV-CWAVIJBDSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H] prazosin from human cloned adrenoceptor alpha 1A expressed in CHO cell membrane incubated for 30 mins by liquid scintillation counting
Measurement: Ki = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 389.5, ALogP 4.23, HBA 4, HBD 1, PSA 39.72, QED 0.56
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C(CCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC1=O
InChIKey: MPFHYCKIKBYMOY-ICDYOAPSSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity to BRAF (unknown origin) by intrinsic tryptophan fluorescence assay
Measurement: Kd = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 1709.1
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)c1ccc(OCCCN2CCc3ccccc3C2)cc1O
InChIKey: GSHSAUCZIDVPRZ-MDWZMJQESA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 431.51, ALogP 5.25, HBA 4, HBD 1, PSA 49.77, QED 0.3
Compound (SMILES): CCN(CC)C(=O)c1sc2c(c1N)c(=O)n(C)c(=O)n2C
InChIKey: RZAVAIWIRNXQIY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2B adenosine receptor expressed in HEK293 cell membranes after 60 mins by radioligand displacement assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.38, ALogP 0.36, HBA 7, HBD 1, PSA 90.33, QED 0.89
Compound (SMILES): CCC(=O)N(c1ccccc1)C1(C(=O)OC)CC[N+]([O-])(CCc2ccccc2)CC1
InChIKey: BFWPIZNHSVFOSV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells assessed as cAMP accumulation incubated for 30 mins and measured after 1 hr by Eu-cAMP tracer based TR-FRET assay
Measurement: EC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 410.51, ALogP 3.69, HBA 4, HBD 0, PSA 69.67, QED 0.4
Compound (SMILES): CCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)NCCCCCC(=O)N[C@@H](C)C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: STPVOBLITSOXSK-LMKXFILUSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 peptide as substrate by FRET assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 697.01, ALogP 8.38, HBA 5, HBD 3, PSA 121.8, QED 0.11
Compound (SMILES): CN(C)C1(Cc2ccccc2)CCN(c2cc(C(F)(F)F)ccc2CNC(=O)Nc2ccc3c(c2)OCC3)CC1
InChIKey: XRGCVWDLYARIHO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from recombinant human TRPV1 expressed in CHO cells incubated for 60 mins by liquid scintillation counter
Measurement: Ki = 41.4 nM (pChEMBL 7.380000114440918)
Descriptors: MW 552.64, ALogP 6.11, HBA 4, HBD 2, PSA 56.84, QED 0.37
Compound (SMILES): COc1ccc(C(=O)C2CCN(c3nc4c(C#N)nccc4nc3NC3CC3)CC2)c(F)c1.O=C(O)C(F)(F)F
InChIKey: RWBWUGPCRYTPPT-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Perkin Elmer Lance HTRF Ultrac-AMP assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 446.49, ALogP 3.72, HBA 8, HBD 1, PSA 104.03, QED 0.57
Compound (SMILES): C[C@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)(F)F)nc(N2CCOCC2)n1
InChIKey: JYXZSAVFTFWPLY-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Displacement of Alexafluor labelled kinase tracer314 from recombinant N-terminal His6-tagged PI3K p110alpha (unknown origin) incubated for 1 hr by FRET-based LanthaScreen Eu kinase binding assay
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 425.42, ALogP 1.6, HBA 9, HBD 1, PSA 102.52, QED 0.79
Compound (SMILES): OCCCCNc1nc(Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)c2ncn(C3CCC(O)C3)c2n1
InChIKey: UBXYULTUXDDTBJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of recombinant human 3C cleavage site/N-terminal GST-His6 fused PDGFR alpha C-terminal fragment (Q551 to L1089 residues) harboring V561D mutant expressed in baculovirus infected Sf9 insect cells using AGLT peptide as substrate in presence of [gamma-33P]-ATP
Measurement: IC50 = 1813 nM (pChEMBL 5.739999771118164)
Descriptors: MW 556.72, ALogP 4.16, HBA 10, HBD 4, PSA 114.6, QED 0.2
Compound (SMILES): COc1ccc(N2CC3(CCN(CCc4ccccc4)CC3)OC(C)C2=O)cc1
InChIKey: RCWOVKNRESAXSE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHOK1 cell membranes incubated for 60 mins by liquid scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 394.52, ALogP 3.52, HBA 4, HBD 0, PSA 42.01, QED 0.78
Compound (SMILES): COc1cc(/C=C2\SC(=S)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(Br)c1O
InChIKey: IOQGSTMJNFWAQC-ZSOIEALJSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant human full-length N-terminal His-tagged Tdp1 expressed in Escherichia coli BL21
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 467.32, ALogP 4.48, HBA 7, HBD 1, PSA 92.91, QED 0.31
Compound (SMILES): CC(C)(O)c1ccc(-c2nc3cccc(Cl)c3c(=O)[nH]2)cc1
InChIKey: ZPLCRPBMZNZKDA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full-length Myc/His-tagged Parp-1 expressed in baculovirus infected Sf21 insect cells assessed as reduction in auto-PARsylation using activated DNA as substrate incubated for 150 mins in presence of NAD and bio-NAD as co-substrate by TR-FRET assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 314.77, ALogP 3.47, HBA 3, HBD 2, PSA 65.98, QED 0.76
Compound (SMILES): O=C1Nc2ccc([N+](=O)[O-])cc2/C1=C1/Nc2ccc(O)cc2/C1=N\O
InChIKey: MDIDMHALYFMVFV-BGBJRWHRSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 338.28, ALogP 2.27, HBA 7, HBD 4, PSA 137.09, QED 0.21
Compound (SMILES): COCCNc1cc(-c2ncnc3c2CN(c2cnc(OC)c(C)c2)CC3)ccn1
InChIKey: PULTUFUBMYMXSU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta using PIP2 as substrate after 35 to 40 mins by HTRF assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 406.49, ALogP 2.87, HBA 8, HBD 1, PSA 85.29, QED 0.6
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)nc(SCCNC(N)=O)nc12
InChIKey: SUNRVMQMGBPUEI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of His-tagged CDK2/Cyclin-E1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured in presence of [gamma-33P]ATP
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 462.58, ALogP 3.91, HBA 7, HBD 4, PSA 134.5, QED 0.17
Compound (SMILES): OC(c1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12)C1CC1
InChIKey: BRLDZMBOIRWMNY-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 339.83, ALogP 3.91, HBA 4, HBD 1, PSA 50.42, QED 0.78
Compound (SMILES): CC(C)Cn1cc(NC(=O)Nc2ccc(Cl)cn2)c2ccccc2c1=O
InChIKey: LFDRSEYNUQUJMO-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 370.84, ALogP 4.35, HBA 4, HBD 2, PSA 76.02, QED 0.72
Compound (SMILES): Cc1ccc(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)COC4)cc2)c(F)c1
InChIKey: CKBSDSQGFKWRGM-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 417.44, ALogP 3.66, HBA 6, HBD 2, PSA 95.06, QED 0.53
Compound (SMILES): COc1ccc(Nc2nc(Nc3cnn(CCCCCCC(=O)NO)c3)ncc2Cl)cc1
InChIKey: IRPDBEFADZQZBZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 using Ulight-CAGAGAIETDKEYYTVKD as substrate measured after 60 mins by LANCE assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 459.94, ALogP 4.28, HBA 9, HBD 4, PSA 126.22, QED 0.18
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCC(=O)N[C@H](CCCCN)C(N)=O)C(C)C
InChIKey: CRUQFYJSGDKZCA-BFCSSASTSA-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 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 1732.07
Compound (SMILES): CC(=O)Nc1ccc2nc(Sc3ccc(/C=C4\SC(=O)N(C(C)C)C4=O)o3)[nH]c2c1
InChIKey: DXOZFPYRVKWMHU-SXGWCWSVSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of Myc (unknown origin) expressed in HEK293T cells incubated for 16 hrs by firefly/renilla luciferase reporter gene assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 442.52, ALogP 4.71, HBA 7, HBD 2, PSA 108.3, QED 0.55
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@]1(C)CCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: RXPCZZRSMJPZEN-HVMYAWAVSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Displacement of Eu-H3/15 from human RXFP3 receptor expressed in CHOK1 cells by time-resolved fluorescent whole cell binding assay
Measurement: Ki = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 2415.84
Compound (SMILES): O=C(Nc1nc(-c2ccc(O)cc2)c(CC2CCCCC2)s1)c1ccc(O)c(O)c1
InChIKey: JYDBFJWEKLXWEZ-UHFFFAOYSA-N
Target: Phospholipid transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P55058
Assay: Inhibition of PLTP in plasma (unknown origin) assessed as reduction in phospholipid transfer from phospholipid liposome to HDL measured after 1 hr
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 424.52, ALogP 5.3, HBA 6, HBD 4, PSA 102.68, QED 0.42
Compound (SMILES): CC(C1=Nc2cccc(F)c2S(=O)(=O)N1c1ccccc1)n1cnc2c(N)ncnc21
InChIKey: VHCMWAOBQYOQJG-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of His-tagged recombinant human PI3K p110delta/p85alpha using lipid substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 437.46, ALogP 3.05, HBA 8, HBD 1, PSA 119.36, QED 0.53
Compound (SMILES): OCCCCN1CCC[C@H]1c1nc(-c2ccc3ccccc3c2)no1
InChIKey: OAEKFFBOCFTHPQ-SFHVURJKSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at human FXR transfected in HepG2 cells assessed as inhibition of CDCA-induced receptor transactivation by luciferase reporter assay
Measurement: IC50 = 33800 nM (pChEMBL 4.46999979019165)
Descriptors: MW 337.42, ALogP 3.8, HBA 5, HBD 1, PSA 62.39, QED 0.69
Compound (SMILES): NCc1ncc(S(=O)(=O)c2ccc3ccccc3c2)s1
InChIKey: VXKXYVIOPMTDAL-UHFFFAOYSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P45845
Assay: LOX Enzyme Activity Assay : LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 304.4, ALogP 2.59, HBA 5, HBD 1, PSA 73.05, QED 0.81
Compound (SMILES): CC(C)C[C@H](NC(=O)CN1CCOCC1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1
InChIKey: HPZMEOVZNOINIO-YFCFNPFFSA-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 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 607.82, ALogP 1.12, HBA 8, HBD 4, PSA 159.93, QED 0.22
Compound (SMILES): Oc1cccc(-c2nccc(C3CCOCC3)n2)c1
InChIKey: UNJIWAZBQAYJQA-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 preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 256.3, ALogP 2.74, HBA 4, HBD 1, PSA 55.24, QED 0.9
Compound (SMILES): CN1CCOc2c1cnn1c(-c3ccc4cc(Cl)cc(NCC5(F)CCNCC5)c4n3)nnc21
InChIKey: SGUNCNYHPYXQNG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of His tagged human recombinant PIM1 using PIM tide (ARKRRRHPSGPPTA) as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 482.95, ALogP 3.33, HBA 9, HBD 2, PSA 92.5, QED 0.46
Compound (SMILES): O=S(=O)(Cc1ccc(Cl)c(Cl)c1)Nc1cnc(Cl)cc1O
InChIKey: NYZLCRXGCOBGNB-UHFFFAOYSA-N
Target: Protein S100-A9 (SINGLE PROTEIN), Homo sapiens
UniProt: P06702
Assay: Binding affinity to biotinylated recombinant human S100A9 expressed in Escherichia coli BL21 (DE3)/pET1120 (PLR757 ) assessed as inhibition of S100A9 binding to human IgGiFc tagged recombinant human RAGE incubated for 1 hr by AlphaScreen assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 367.64, ALogP 3.69, HBA 4, HBD 2, PSA 79.29, QED 0.81
Compound (SMILES): Nc1nc(=O)n(-c2cccc(-c3ccccc3)c2)cc1Cl
InChIKey: QMGYGOOYCNTEQO-UHFFFAOYSA-N
Target: Methylcytosine dioxygenase TET2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6N021
Assay: Inhibition of recombinant human C-terminal His/N-terminal FLAG-tagged TET2 (1129 to 2002 residues) expressed in baculovirus infected sf9 cells assessed as reduction in oxidation of methylated dsDNA after 2 hrs by chemiluminescence assay
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 297.75, ALogP 3.14, HBA 4, HBD 1, PSA 60.91, QED 0.79
Compound (SMILES): COc1ccccc1C1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: WVBPRJPQPGZBKU-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in rat C6BU-1 cells measured up to 3 mins by Fluo-3/AM dye-based fluorescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 447.56, ALogP 5.94, HBA 5, HBD 1, PSA 66.84, QED 0.53
Compound (SMILES): COC(=O)c1cccc(/C=C/C(=O)c2ccc(OC)c(O)c2)c1
InChIKey: WGDXGCPBWLPTEJ-SOFGYWHQSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human N-terminal His-tagged PDI expressed in Escherichia coli BL21 (DE3) pLysS assessed as reduction in enzyme-mediated bovine insulin aggregation
Measurement: IC50 = 47800 nM (pChEMBL 4.320000171661377)
Descriptors: MW 312.32, ALogP 3.08, HBA 5, HBD 1, PSA 72.83, QED 0.52
Compound (SMILES): Cn1cc(NC(=O)c2cn(Cc3ccc(F)c(Cl)c3)c(=O)c3ccccc23)cn1
InChIKey: CNPYGYPOBKCORF-UHFFFAOYSA-N
Target: Fascin (SINGLE PROTEIN), Homo sapiens
UniProt: Q16658
Assay: Binding affinity to human fascin (1 to 493 residues) expressed in Escherichia coli BL21(DE3) pLysS by SPR assay
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 410.84, ALogP 3.83, HBA 5, HBD 1, PSA 68.92, QED 0.56
Compound (SMILES): COc1cc(C(N)=O)cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)c1
InChIKey: LAJAERPQYKIOEV-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate in presence of 10 uM [gamma33P] ATP by radioactive assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 402.5, ALogP 3.24, HBA 5, HBD 2, PSA 80.48, QED 0.68
Compound (SMILES): COc1ccc2[nH]c(S(=O)(=O)NCc3ccc(-c4ccc(OC(F)(F)F)cc4)cc3F)cc2c1
InChIKey: UFYZLMKFNKVGQJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP55940 induced beta arrestin recruitment preincubated for 30 mins followed by addition of CP55940 for 90 mins by chemiluminescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 494.47, ALogP 5.36, HBA 4, HBD 2, PSA 80.42, QED 0.34
Compound (SMILES): O/N=C1/c2ccccc2-c2nc3ncc(Cl)cc3nc21
InChIKey: XOSPTXXKPUNNKX-UNOMPAQXSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Binding affinity to human full-length JNK1 (M1 to Q384 residues) expressed in HEK293 cells measured after 1 hr by Kinomescan method
Measurement: Kd = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 282.69, ALogP 2.89, HBA 5, HBD 1, PSA 71.26, QED 0.4
Compound (SMILES): Clc1ccc(CO/N=C/c2c(-c3ccccc3)nc3sccn23)cc1Cl
InChIKey: QRVRMJIICZJNOM-SSDVNMTOSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human CAR transfected in human HepG2 cells cotransfected with CYP2B6 incubated for 23 hrs by luciferase reported gene assay
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 402.31, ALogP 5.92, HBA 5, HBD 0, PSA 38.89, QED 0.31
Compound (SMILES): C[C@@H](NC(=O)c1cc2c3ccccc3ccc2n1C)c1ccc(C(=O)O)cc1
InChIKey: ONNXAVGAFQARAO-CQSZACIVSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as effect on NADH fluorescence incubated for 2 hrs using 3-PG substrate in presence of 19 uM NAD+ and PSAT1 by diaphorase based luminescence assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 372.42, ALogP 4.52, HBA 3, HBD 2, PSA 71.33, QED 0.55
Compound (SMILES): O=C(Nc1ccnnc1)c1cc(N2CCOCC2)ccc1OCc1ccccc1
InChIKey: ABAQMTMQQSSUGL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWork assay
Measurement: IC50 > 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 390.44, ALogP 3.14, HBA 6, HBD 1, PSA 76.58, QED 0.7
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(O[C@@H]2CN(C(=O)C(=O)Nc3ccc(Oc4ccc(Cl)cc4)cc3)C[C@H]2Oc2ccc(CCS(=O)(=O)OCC)cc2)cc1
InChIKey: UUWPXIMFBFLAMX-HHMZHPJXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate after 30 mins
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 799.32, ALogP 6.05, HBA 11, HBD 1, PSA 163.84, QED 0.1
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(F)c(C(=O)NC(C)C)cc3OCCO)nc2N1C1CCCC1
InChIKey: VZDOSGQBGHVVCU-HXUWFJFHSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant full length human His-tagged PLK1 expressed in baculovirus expression system using ser/thr 16 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 514.6, ALogP 3.37, HBA 8, HBD 3, PSA 119.92, QED 0.47
Compound (SMILES): CCc1nccn1C[C@@](c1cccc(F)c1)(C1CCN(CC2CN(c3ccc(S(=O)(=O)C4CN(C(=O)/C=C/CN(C)C)C4)cc3)C2)CC1)[C@H]1CCC[C@@H]1NC(=O)OC
InChIKey: VTXKKSADZLUBMC-RXLAIJPWSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Menin Binding Affinity: A fluorescence polarization (FP) competitive binding assay was used to determine the binding affinities of representative menin inhibitors. A FAM labeled fluorescent probe was designed and synthesized based on a MLL1 peptide (FAM-MM2). Equilibrium dissociation constant (Kd) value of FAM-MM2 to menin protein was determined from protein saturation experiments by monitoring the total fluorescence polarization of mixtures composed with the fluorescent probe at a fixed concentration and the protein with increasing concentrations up to full saturation. Serial dilutions of the protein were mixed with FAM-MM2 to a final volume of 200 μl in the assay buffer (PBS with 0.02% Bovine γ-Globulin and 4% DMSO. 0.01% Triton X-100 was added right before assays). Final FAM-MM2 concentration was 2 nM. Plates were incubated at room temperature for 30 minutes with gentle shaking to assure equilibrium. FP values in millipolarization units (mP) were measured using the Infinite M-1000 plate reader (Tecan U.S., Research Triangle Park, N.C.) in Microfluor 1 96-well, black, v-bottom plates (Thermo Scientific, Waltham, Mass.) at an excitation wavelength of 485 nm and an emission wavelength of 530 nm. Kd value of FAM-MM2, which was calculated by fitting the sigmoidal dose-dependent FP increases as a function of protein concentrations using Graphpad Prism 6.0 software (Graphpad Software, San Diego, Calif.), was determined as 1.4 nM.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 818.07, ALogP 5, HBA 10, HBD 1, PSA 120.32, QED 0.21