lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1cccc(NC(=O)[C@@H](NC(=O)c2ccc(N3CCOCC3)cc2)c2ccc(OCc3ccccc3)cc2)c1
InChIKey: PLGYWJMRXCIBNL-PMERELPUSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of NS2B-NS3 protease in DENV2proHeLa system assessed as inhibition of luciferase signal incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 564.64, ALogP 4.31, HBA 6, HBD 3, PSA 122.99, QED 0.26
Compound (SMILES): CN(CCCN1c2ccccc2CCc2ccccc21)C(=O)CCCCCNC(=O)C[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: HZUAHAJHTJHMBK-MGBGTMOVSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Binding affinity to chip-immobilized recombinant human SIRT5 measured after 300 secs by surface plasmon resonance method
Measurement: Kd = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 640.87, ALogP 6.97, HBA 5, HBD 2, PSA 90.98, QED 0.18
Compound (SMILES): O=C(Nc1ccccc1)c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIKey: ZBIGPENTNOAEDO-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G-401 cells assessed as reduction in H3K27 trimethylation incubated for 48 hrs by HTRF assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 404.4, ALogP 3.06, HBA 7, HBD 2, PSA 93.44, QED 0.53
Compound (SMILES): CCOC(=O)/C=C/COc1c2c(cc3oc4cc(OCc5ccc(F)cc5)c(OC)c(CC=C(C)C)c4c(=O)c13)OC(C)(C)C=C2
InChIKey: GJUPEILEDYZJSF-CMDGGOBGSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D2 (86-413) (unknown origin) expressed in Escherichia coli BL21 assessed as using [3H]-cAMP as substrate measured for 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 628.69, ALogP 7.86, HBA 8, HBD 0, PSA 93.43, QED 0.07
Compound (SMILES): CCN(c1ccccc1Cl)S(=O)(=O)C1CC2OC1C(c1ccc(NC(=O)CCCCCCC(=O)O)cc1)=C2c1ccc(O)cc1
InChIKey: JDMIBYKRXNXICV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha LBD assessed as inhibition constant measured after 2 hrs by microplate reader
Measurement: Ki = 720.93 nM (pChEMBL 6.139999866485596)
Descriptors: MW 653.2, ALogP 6.72, HBA 6, HBD 3, PSA 133.24, QED 0.16
Compound (SMILES): C[C@H](CO[C@]1(c2ccc(Cl)cc2)c2c(F)cc(C(C)(C)O)cc2C(=O)N1Cc1ccc(Cl)cn1)C(N)=O
InChIKey: BQIHMGXSJXBAHX-YVORESIASA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding Assay (ELISA): The ELISA assay was performed in streptavidin coated plates which were preincubated with 200 ul per well of 1 μg ml−1 biotinylated IP3 peptide. The plates were ready to use for MDM2 binding after washing the plate with PBS.Compounds and control solutions in DMSO aliquoted in 96-well plates were pre-incubated in a final 2.5-5% (v/v) DMSO concentration at room temperature (for example 20C.) for 20 min with 190 ul aliquots of optimized concentrations of in vitro translated MDM2, before transfer of the MDM2-compound mixture to the b-IP3 streptavidin plates, and incubation at 4C. for 90 min. After washing three times with PBS to remove unbound MDM2, each well was incubated at 20C. for 1 hour with a TBS-Tween (50 mM Tris pH7.5; 150 mM NaCl; 0.05% Tween 20 nonionic detergent) buffered solution of primary mouse monoclonal anti-MDM2 antibody (Ab-5, Calbiochem, used at a 1/10000 or 1/200 dilution depending on the antibody stock solution used), then washed three times with TBS-Tween before incubation for 45 mins at 20C. with a TBS-Tween buffered solution of a goat-anti-mouse horseradish peroxidase (HRP) conjugated secondary antibody (used at 1/20000 or 1/2000 depending on the antibody stock solution). The unbound secondary antibody was removed by washing three times with TBS-Tween. The bound HRP activity was measured by enhanced chemiluminesence (ECL, Amersham Biosciences) using the oxidation of the diacylhydrazide substrate, luminol, to generate a quantifiable light signal. The percentage of MDM2 inhibition at a given concentration is calculated as the [1−(RLU detected in the compound treated sample−RLU negative DMSO control)÷(RLU of DMSO positive and negative controls)]x100 or as the (RLU detected in the compound treated sample ÷ RLU of DMSO controls)x100.
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 546.43, ALogP 4.75, HBA 5, HBD 2, PSA 105.75, QED 0.42
Compound (SMILES): N=C(N)c1cccc(-c2ccc3c(c2)c2cc(-c4cccc(C(=N)N)c4)ccc2n3S(=O)(=O)c2ccccc2OC(F)(F)F)c1
InChIKey: VGFFAPWVKDOSSG-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV2 NS2B-NS3 protease
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 627.65, ALogP 6.83, HBA 6, HBD 4, PSA 148.04, QED 0.11
Compound (SMILES): O=C(O)CCNC(=S)NCC/C=C/c1cc(NCCc2ccccc2)ccc1[N+](=O)[O-]
InChIKey: WSBLLVZVPZIPSH-XBXARRHUSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys(Su)-AMC as substrate in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 28800 nM (pChEMBL 4.539999961853027)
Descriptors: MW 442.54, ALogP 3.59, HBA 5, HBD 4, PSA 116.53, QED 0.17
Compound (SMILES): Cc1ccc(C)c(NCCCC(C)(C)C(=O)O)c1
InChIKey: NJHNCFGEUGLIAQ-UHFFFAOYSA-N
Target: Soluble guanylate cyclase alpha1/beta1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q02153
Assay: Activation of full length human sGC alpha1/beta1 subunit containing heme in ferric state expressed in Sf9 insect cells using cGMP as substrate incubated for 15 mins by [32P]GTP assay
Measurement: EC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 249.35, ALogP 3.61, HBA 2, HBD 2, PSA 49.33, QED 0.76
Compound (SMILES): COc1cc2nc(NC3CC3)nc(NC3CCN(C(C)C)CC3)c2cc1OC.O=C(O)C(F)(F)F
InChIKey: NDSGSTXTTGUGQD-UHFFFAOYSA-N
Target: Inactive serine/threonine-protein kinase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: P49842
Assay: Inhibition of recombinant human STK19 using HA-tagged GTP-preloaded NRAS as substrate incubated for 0-40 mins and measured by ADP-Glo assay
Measurement: IC50 = 24.04 nM (pChEMBL 7.619999885559082)
Descriptors: MW 385.51, ALogP 3.51, HBA 7, HBD 2, PSA 71.54, QED 0.76
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=O)N1CCCCC1
InChIKey: MMJFFEVWMLPQQD-XZOQPEGZSA-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 and measured after 20 mins by Ellman's method
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 425.61, ALogP 7.13, HBA 3, HBD 1, PSA 49.77, QED 0.37
Compound (SMILES): COc1cc(CN2CCCCC2)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: XJPIMYAKYUJUQV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 481.61, ALogP 5.61, HBA 6, HBD 0, PSA 50.97, QED 0.37
Compound (SMILES): CCCN(c1nccc(-c2cnn3ncccc23)n1)C(C)C
InChIKey: PSQKYBPMUJWQQM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of Kinase tracer 236 from biotinylated DYRK1A (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 296.38, ALogP 2.81, HBA 6, HBD 0, PSA 59.21, QED 0.72
Compound (SMILES): Cc1ccc(OC[C@H](C)COc2ccc(C(=O)CC(C)(C)C)c(O)c2C)cc1C(=O)O
InChIKey: FYXHXJAXJWNDTN-HNNXBMFYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Positive allosteric modulator activity at rat mGlu3 receptor transfected in GIRK channel overexpressing cells assessed as potentiation of glutamate-induced response by thallium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.53, ALogP 5.42, HBA 5, HBD 2, PSA 93.06, QED 0.52
Compound (SMILES): COc1ccc(C(C)=O)cc1NC(=O)c1cc(C(=O)NO)ccc1OC
InChIKey: OVBVBEVZAIJAKB-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni HDAC8 using Fluor de Lys as substrate incubated for 90 mins by fluorescence method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 358.35, ALogP 2.28, HBA 6, HBD 3, PSA 113.96, QED 0.41
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(Oc3ccccc3)cc2)cc1C(=O)O
InChIKey: ZFYCNEHGXKCOET-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) assessed by ligand binding ability incubated for 3 hrs in absence of light measured by TR-FRET Coactivator assay
Measurement: EC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 347.37, ALogP 4.74, HBA 3, HBD 2, PSA 75.63, QED 0.7
Compound (SMILES): C#CC(=O)N1CCC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccc(C)cc5)cc4)[nH]c23)CC1
InChIKey: VPNZPCHZXNRNEV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (1 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 467.53, ALogP 3.87, HBA 5, HBD 2, PSA 105.72, QED 0.43
Compound (SMILES): CC(C)(O)c1cnc(N2C[C@@]3(CC[C@@H](O)[C@](C)(Cn4cnc5ccc(C#N)cc54)C3)OC2=O)cn1
InChIKey: MLPXWIBBRNKRFP-YNJKOYDBSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 476.54, ALogP 2.87, HBA 9, HBD 2, PSA 137.39, QED 0.59
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2c(nc3ccc(Cl)cc32)C1
InChIKey: ABSXLCJJXPXNDB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 487.92, ALogP 4.31, HBA 5, HBD 1, PSA 83.88, QED 0.41
Compound (SMILES): NC[C@H](NC(=O)c1ccc(-c2ccc(Cl)cc2)[nH]1)c1nccs1
InChIKey: DICWHYNSYYFXSE-AWEZNQCLSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of gp120 in HIV-1 subtype B #11578 harboring pseudotyped Env pWEAUd15.410.5017 infected in human TZM-bl cells assessed as reduction in viral infection pretreated for 30 mins before viral infection and measured after 3 days by luciferase based single cycle infection assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 346.84, ALogP 3.22, HBA 4, HBD 3, PSA 83.8, QED 0.66
Compound (SMILES): O=C(Nc1ccccc1)c1cnc2cc(O)c(O)cc2c1
InChIKey: KKDBOZHHWYKASH-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of ZIKV NS2B-NS3 protease expressed in Escherichia coli BL21(DE3) using Boc-Gly-Arg-Arg-AMC as substrate by FRET assay
Measurement: IC50 = 6380 nM (pChEMBL 5.199999809265137)
Descriptors: MW 280.28, ALogP 2.9, HBA 4, HBD 3, PSA 82.45, QED 0.63
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCCn1cc(cn1)-c1ccnc3ccc-2cc13
InChIKey: DYGXXDWUBBWKAT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full length p110alpha (1 to 1068 residues) expressed in baculovirus-infected Sf21 cells by ADP-Hunter Plus assay
Measurement: IC50 = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 526.58, ALogP 3.71, HBA 8, HBD 2, PSA 128.1, QED 0.34
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)CN(C(=O)CO)C2C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: MQGIYQGDYVKOSI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORC2 assessed as inhibition of SRC1-derived coactivator peptide by TR-FRET assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 540.44, ALogP 2.42, HBA 6, HBD 3, PSA 124.01, QED 0.5
Compound (SMILES): O=S(=O)(c1ccccc1Br)n1ccc2c(N3CCNCC3)nc3ccccc3c21
InChIKey: XYWACYWEAVDHPG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 471.38, ALogP 3.6, HBA 6, HBD 1, PSA 67.23, QED 0.49
Compound (SMILES): Cn1cc(-c2ccc3nc(-c4cnn(CC(C)(C)O)c4)nc(N4CCOC[C@@H]4C4CC4)c3c2)c2cc[nH]c2c1=O
InChIKey: OGEUONPNSKKQER-RUZDIDTESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to DNA-tagged human BRD4 (BD1,2) isoform long expressed in Escherichia coli BL21 incubated for 1 hr by competitive ligand binding BROMOscan assay
Measurement: Kd < 100 nM (pChEMBL 7)
Descriptors: MW 539.64, ALogP 3.73, HBA 9, HBD 2, PSA 114.09, QED 0.34
Compound (SMILES): Cc1ccncc1-c1ccc2nc(N(C)C(=O)[C@@H]3C[C@@H]3F)sc2c1
InChIKey: WJTBUZIYKSPUEN-OCCSQVGLSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: c-abl Kinase Assay: ADP-Glo assay kit was purchased from Promega. Magnesium chloride (MgCl2), bovine serum albumin (BSA), ethylene glycol-bis(β-aminoethyl ether)-N,N′,N′-tetraacetic acid (EGTA), tween-20, 1,4-dithiothreitol (DTT) and dimethyl sulfoxide (DMSO) were purchased from Sigma-Aldrich. HEPES buffer was purchased from Gibco. ABL1 kinase and Abltide were purchased from Signalchem.c-abl kinase activity was measured by Promega's ADP-Glo Assay. In this assay, His-tagged recombinant human ABL1 (0.25 ng/μl) is incubated with 5 μL of compounds (0.5% DMSO), 5 μL of Abltide (0.01 μg/μl) and 5 μL of ATP (25 μM) in buffer (50 mM HEPES, 7.5; 10 mM MgCl2; 1 mM EGTA; 0.05% BSA; 0.01% Tween-20; 2 mM DTT). The assay was started by incubating the reaction mixture in a 96-well plate at 30° C. for 30-min. After the incubation, 25 μL ADP-Glo reagent was added and the reaction was incubated at room temperature for 40-min to stop the reaction and degrade residual ATP. The ADP product was then converted to ATP by adding 50 μL per well of detection reagent. Luminescence was detected after 30-min room temperature incubation with the Molecular device I3X plate reader. The IC50 values were calculated from a series of percent inhibition values determined at a range of inhibitor concentration using software routines as implemented in the GraphPad Prism 7 software or SigmaPlot 13.0.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.41, ALogP 3.99, HBA 4, HBD 0, PSA 46.09, QED 0.72
Compound (SMILES): CC(C)(Oc1cccc(N2CCCC(C(=O)N(Cc3ccc(-c4cccs4)cc3)C3CC3)C2)c1)C(=O)NS(=O)(=O)c1cccc(C#N)c1
InChIKey: RZKUTDYTXUUDOU-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 682.87, ALogP 6.36, HBA 8, HBD 1, PSA 119.81, QED 0.2
Compound (SMILES): CNC(=O)CCCCCCCn1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21
InChIKey: ZLJFPDJEZABMJB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using U-Light-4E-BP1 peptide as a substrate in the presence of ATP incubated for 30 mins by Lance ultra assay
Measurement: IC50 = 4.05 nM (pChEMBL 8.390000343322754)
Descriptors: MW 422.49, ALogP 2.89, HBA 9, HBD 3, PSA 150.77, QED 0.35
Compound (SMILES): O=C1CCC(COC(=O)N2CCC(COc3ccc(F)cc3Cl)CC2)N1
InChIKey: AGLVDKDFDZSFKB-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human His-tagged MAGL assessed as formation of arachidonic acid using 2-acylglycerol incubated for 10 mins by mass spectrometry
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 384.84, ALogP 2.99, HBA 4, HBD 1, PSA 67.87, QED 0.85
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2ccc(CN3CCCC3)c(F)c2)c1
InChIKey: KWXLBZZHWIABCM-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110delta/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 527.62, ALogP 3.52, HBA 8, HBD 1, PSA 96.89, QED 0.48
Compound (SMILES): COc1nccc2c(Br)cc3cc(C(=O)[O-])ccc3c12.[Na+]
InChIKey: GSFAWNXACDURHP-UHFFFAOYSA-M
Target: Homeodomain-interacting protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X6
Assay: Inhibition of HIPK2 (unknown origin) using Ser/Thr 09 as substrate incubated for 60 mins in presence of ATP by Z'-Lyte assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 332.15, ALogP 3.86, HBA 3, HBD 1, PSA 59.42, QED 0.72
Compound (SMILES): COc1ccc(CNC(=O)Nc2ccc(Oc3ncnc4cc(N(C)C)ccc34)cc2)cn1
InChIKey: BQRHGQMIXCBRQP-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human recombinant GST-CSF1R (residues L534 to C972) expressed in Sf9 insect cells using poly(Glu,Tyr) as substrate incubated for 20 mins by ATP Kinase Glo assay
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 444.5, ALogP 4.21, HBA 7, HBD 2, PSA 101.5, QED 0.44
Compound (SMILES): O=C1CCc2cc(OCCCN3CCN(c4ccccn4)CC3)ccc21
InChIKey: ZKLWDLIUAFTPCZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 351.45, ALogP 2.8, HBA 5, HBD 0, PSA 45.67, QED 0.75
Compound (SMILES): O=C(O)c1cccc(COc2ccc(C(F)(F)F)cc2)c1F
InChIKey: DUMVMBWCFJTFJI-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 314.23, ALogP 4.12, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): COC(=O)c1ccc(C#Cc2ccc3c(c2)C=C([N+](=O)[O-])C(C(F)(F)F)O3)cc1
InChIKey: HHNDBZYYAJDDKI-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as inhibition of UDP-induced intracellular calcium mobilization by fluorescence based analysis
Measurement: IC50 = 7130 nM (pChEMBL 5.150000095367432)
Descriptors: MW 403.31, ALogP 3.81, HBA 5, HBD 0, PSA 78.67, QED 0.33
Compound (SMILES): CCn1c(-c2cnc(C)nc2)nc2c(O[C@H]3CCN(C(=O)[C@H]4C[C@@H](OC)C4)C3)ncnc21
InChIKey: YEBGQWHXLHTRIR-BHYGNILZSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 437.5, ALogP 2.02, HBA 9, HBD 0, PSA 108.15, QED 0.58
Compound (SMILES): CC(C)(C)NC(=O)c1c2c(nn1-c1ccc(F)cc1F)C1CCC(C2)O1
InChIKey: VASVLAOAZFZUQY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as increase in cAMP level incubated for 20 mins measured after 60 mins addition of cAMP detect reagent by HTRF analysis
Measurement: EC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 361.39, ALogP 3.46, HBA 4, HBD 1, PSA 56.15, QED 0.89
Compound (SMILES): COc1ccc(CCCc2nc3cc(-c4c(C)noc4C)ccn3c2NC2CCCCC2)cc1Cl
InChIKey: MSXFEKLSWSNPJW-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His-tagged CBP (unknown origin) using biotinylated-H3K56ac peptide as substrate incubated for 1 hr by AlphaScreen assay
Measurement: IC50 = 8960 nM (pChEMBL 5.050000190734863)
Descriptors: MW 493.05, ALogP 7.19, HBA 6, HBD 1, PSA 64.59, QED 0.28
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H]1CCN(C(c2ccc(-c3ccncc3)cn2)c2cc3c(cc2O)OCO3)C1
InChIKey: HZBAWRMMTJYHEW-OEPVSBQMSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of human KDM4D expressed in Escherichia coli BL21 (DE3) using biotinylated H3-derived peptide and 2-OG as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by AlphaLISA assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 490.56, ALogP 4.27, HBA 8, HBD 2, PSA 106.04, QED 0.55
Compound (SMILES): Cc1cccc(S(=O)(=O)n2ccc3c(N4CCNCC4)nc4ccccc4c32)c1
InChIKey: IPEQZSDWFQRQIF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 406.51, ALogP 3.14, HBA 6, HBD 1, PSA 67.23, QED 0.57
Compound (SMILES): Nc1c(O)c(S(=O)(=O)[O-])c(O)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: IFSXZLJQEKGQAF-UHFFFAOYSA-M
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of acid-mediated aggregation of TTR V30M mutant (unknown origin) expressed in Escherichia coli pretreated for 30 mins at pH 7 followed by protein dilution in acetate buffer and further incubated for 96 hrs at pH 4.6 by thioflavin-T fluorescence assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 335.29, ALogP 0.7, HBA 7, HBD 4, PSA 154.99, QED 0.22
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O
InChIKey: IBEMHLFJQQTJII-FLRWUIOGSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity to recombinant His-tagged Cbl-b (unknown origin) (39 to 368 residues) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by biofilm interference assay
Measurement: Kd = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 882.87, ALogP -3.36, HBA 12, HBD 12, PSA 386.3, QED 0.02
Compound (SMILES): CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4)nc2n1-c1cccc(C2(C#N)CC2)n1
InChIKey: HIZFYZYRTXCLOS-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human recombinant full length GST-tagged Wee1 expressed in baculovirus expression system using fluorescent-PolyGT substrate preincubated with enzyme for 10 mins followed by incubation with substrate and ATP for 1 hr by LanthaScreen Terbium Labeled TR-FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 466.55, ALogP 3.5, HBA 9, HBD 2, PSA 113.45, QED 0.46
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3cccc(Br)c3)n2)C[C@@H]1O
InChIKey: PZCKLTWSXFDLLP-OGWOLHLISA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 551.42, ALogP 1.49, HBA 10, HBD 3, PSA 162.32, QED 0.33
Compound (SMILES): N#Cc1ncc(Nc2ncc(C(F)(F)F)cn2)cc1O[C@@H]1CCCNC1
InChIKey: FPVKAOROWAGVMV-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 1005 nM (pChEMBL 6)
Descriptors: MW 364.33, ALogP 2.64, HBA 7, HBD 2, PSA 95.75, QED 0.86
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(CCN3CCCc4c(C)cccc43)cc2)cc1
InChIKey: UQRGVUAXHHCJHH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labelled RORgammat (unknown origin) assessed as biotinylated SRC recruitment measured after 1 hr by dual FRET assay
Measurement: EC50 = 34.3 nM (pChEMBL 7.460000038146973)
Descriptors: MW 476.64, ALogP 4.97, HBA 4, HBD 1, PSA 66.48, QED 0.5
Compound (SMILES): COc1ccc(-c2nc(Nc3ccc(OC(F)(F)F)cc3)nc(N3CCN(CCO)CC3)n2)cc1
InChIKey: BFIRGDACTLDEDI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as increase in Ach-induced current at -90 mV membrane potential by two electrode voltage-clamp assay
Measurement: EC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 490.49, ALogP 3.3, HBA 9, HBD 2, PSA 95.87, QED 0.49
Compound (SMILES): Cc1cccc2c(-c3ccc4ccccc4n3)c[nH]c12
InChIKey: FPKBNOVQNMJTEJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human LNCaP cells harboring eGFP/ARRIPB incubated for 3 days by fluorescence method
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 258.32, ALogP 4.69, HBA 1, HBD 1, PSA 28.68, QED 0.53
Compound (SMILES): O=C(O)CCCn1nnc(-c2ccc(Oc3ccc(Cl)cc3)cc2)n1
InChIKey: AQANURZKWAQXDO-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of recombinant full length N-terminal His6-tagged LTA4H (unknown origin) expressed in Escherichia coli BL21 DE3 cells at enzyme concentration 9 nM using Arg-AMC as substrate preincubated for 15 mins followed by substrate addition and measured every 10 mins for 300 mins by fluorescence based assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 358.79, ALogP 3.65, HBA 6, HBD 1, PSA 90.13, QED 0.69
Compound (SMILES): O=C(CSc1c[nH]c2ccccc12)N(Cc1ccccc1)Cc1ccccc1
InChIKey: SZGFEDHUUMPKOQ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 RdRp transfected in human HEK293T cells cotransfected nsp12
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 386.52, ALogP 5.49, HBA 2, HBD 1, PSA 36.1, QED 0.43
Compound (SMILES): C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2OCCCCc2ccnc(C(C)C)c2-3)C[C@H]1C
InChIKey: APWYLINDLBAVQJ-RTWAWAEBSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated KRAS G12C/C51S/C80L/C118S mutant (unknown origin) pretreated for 60 mins followed by recombinant SOS addition by SOS-catalyzed nucleotide exchange-based TR-FRET analysis
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 614.7, ALogP 5.57, HBA 8, HBD 0, PSA 93.45, QED 0.28
Compound (SMILES): O=C(CSc1c[nH]c2cccc(Br)c12)NCc1ccc(Cl)c(Cl)c1
InChIKey: XIDSLNRVMMPVBZ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 RdRp transfected in human HEK293T cells cotransfected with Cov-Gluc by Gaussia luciferase reporter gene method
Measurement: IC50 = 7210 nM (pChEMBL 5.139999866485596)
Descriptors: MW 444.18, ALogP 5.65, HBA 2, HBD 2, PSA 44.89, QED 0.5
Compound (SMILES): CCCc1[nH]c2nc(C)ncc2c1Br
InChIKey: YMPZAUCKCQGIBE-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of human PDHK2 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrate preincubated with enzyme complex for 45 mins followed by ATP addition and then later incubated with substrate for 90 mins by absorption spectrophotometric assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 254.13, ALogP 2.98, HBA 2, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): O=C(Nc1ccc(OCCCCc2ccccc2)cc1)N(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: AVJDXAXTOWGORX-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human A549 cells assessed as reduction in IL-1beta stimulated PGE2 production incubated for 24 hrs by EIA
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 549.09, ALogP 7.16, HBA 4, HBD 1, PSA 75.71, QED 0.2
Compound (SMILES): COc1cc(Cn2c(CCCc3ccc(OC(C)(C)C(=O)O)cc3)nn(Cc3ccc(C)cc3)c2=O)cc(OC)c1OC
InChIKey: ODJNFVZOGFOZSK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-fused human PPARalpha co-expressed with RXRalpha in monkey CV1 cells assessed as PPRE transcriptional activation incubated for 45 hrs by luciferase reporter gene assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 589.69, ALogP 4.89, HBA 9, HBD 1, PSA 114.04, QED 0.22
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCC)C(=O)O)C(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)O)C(=O)O
InChIKey: LWRGQFHTIYSMIA-IGMOWHQGSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Activation of GLP1R (unknown origin) CRE-bla expressed in CHO-K1 cells assessed as receptor potency incubated for 1 hrs by time resolved fluorescence resonance energy transfer immunoassay
Measurement: EC50 = 0.1997 nM (pChEMBL 9.699999809265137)
Descriptors: MW 1003.24
Compound (SMILES): O=C(NO)c1ccc(NCc2nc(-c3ccc(F)cc3)nn2-c2ccccc2)cc1
InChIKey: CCSUGPHYAHGTDO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human HDAC6 expressed in baculovirus infected Sf9 cells using Z-(Ac)-Lys-AMC as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 114.5 nM (pChEMBL 6.940000057220459)
Descriptors: MW 403.42, ALogP 3.8, HBA 6, HBD 3, PSA 92.07, QED 0.34
Compound (SMILES): Cn1cc2cc(-c3ccc(CN4Cc5sccc5C4=O)c(F)c3)ccc2n1
InChIKey: FBGAWXNGKUAJTR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic acetylcholine M1 receptor expressed in CHO cells in presence of acetylcholine at EC20 concentration by calcium mobilization assay
Measurement: EC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 377.44, ALogP 4.6, HBA 4, HBD 0, PSA 38.13, QED 0.52
Compound (SMILES): O=C(c1ccc(Sc2ccc(OC(F)(F)F)cc2)cc1)C1CCN(C(=O)c2cccc(O)c2)CC1
InChIKey: GDTVBLLXEMGRBM-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-NPA as substrate by microplate reader method
Measurement: IC50 = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 501.53, ALogP 6.18, HBA 5, HBD 1, PSA 66.84, QED 0.41
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)n([C@@H](C)c2ccccc2)n1
InChIKey: PHJSXIWAUQLTFK-NSHDSACASA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 312.37, ALogP 1.74, HBA 4, HBD 2, PSA 76.02, QED 0.88
Compound (SMILES): Cc1cn(C2CCN(Cc3cccc(Oc4ccccc4)n3)CC2)c(=O)[nH]c1=O
InChIKey: BKRRWLAIGUKKJX-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv TMPK expressed in Escherichia coli by coupled enzyme based spectrophotometric analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 392.46, ALogP 2.87, HBA 6, HBD 1, PSA 80.22, QED 0.72
Compound (SMILES): O=C1N[C@]2(CO1)C[C@H](C(=O)N1CC(OCc3ccc(F)cc3Cl)C1)C2
InChIKey: VWRHRDBKRVMKAQ-OYHSWFHJSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human His-tagged MAGL assessed as formation of arachidonic acid using 2-acylglycerol incubated for 10 mins by mass spectrometry
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 368.79, ALogP 2.1, HBA 4, HBD 1, PSA 67.87, QED 0.88
Compound (SMILES): CC[C@@H](NC(=O)c1ccc(C#N)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4ccc(Cl)cc43)C[C@@H]21
InChIKey: ZFAJLXDLLITCGH-MZSWFSNMSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 418.93, ALogP 4.97, HBA 4, HBD 1, PSA 70.71, QED 0.64
Compound (SMILES): Cc1c(NC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)oc2ccccc12
InChIKey: HAEJYLYJHLPJHW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by stopped- flow CO2 hydration assay
Measurement: Ki = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 428.5, ALogP 4.64, HBA 6, HBD 3, PSA 113.33, QED 0.43
Compound (SMILES): CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)nc2[nH]ncc12)S(C)(=O)=O
InChIKey: FKNKSPVYUCOQQE-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using Poly(Glu,Tyr) and ATP as substrate measured after 40 mins by Kinase-Glo Plus luminescence assay
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 479.53, ALogP 1.99, HBA 9, HBD 4, PSA 157.89, QED 0.31
Compound (SMILES): Cc1c(C(=O)Nc2ccc(Oc3ccnc(Nc4cccc(N5CCOCC5)c4)n3)cc2)c(=O)n(-c2ccccc2)n1C
InChIKey: KLDBGFTVVBKLHZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET kinase (unknown origin) using poly(Glu:Tyr)(4:1) as substrate by ELISA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 577.65, ALogP 4.9, HBA 10, HBD 2, PSA 115.54, QED 0.27
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4cccc(N)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: CQAHPRCEAIMOCG-CLRRHZRJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in CHO cell membrane measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 472.63, ALogP 4.67, HBA 5, HBD 1, PSA 56.95, QED 0.64
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4ccc(O)cc4)c(=O)n(C)c3n2)cc1
InChIKey: CWORZSMRYNSMCN-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of recombinant RIPK2 (unknown origin) using RS repeat peptide as substrate preincubated for 5 mins followed by substrate and ATP addition and further incubated for 2 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 459.55, ALogP 4.17, HBA 8, HBD 2, PSA 92.51, QED 0.39
Compound (SMILES): CC1(C)CN(c2cc(C(F)(F)F)cc3cncn23)CC[C@@]12NC(=O)NC2=O
InChIKey: UBMTZODMRPHSBC-INIZCTEOSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28776
Assay: Inhibition of IDO1 in mouse Panc02 cells assessed as reduction in NFK level incubated for 48 hrs by RFMS analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 381.36, ALogP 2.17, HBA 5, HBD 2, PSA 78.74, QED 0.74
Compound (SMILES): C=CC(=O)N1CCC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)[nH]c23)C1
InChIKey: SMZJJADEQCVLHO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (1 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 441.49, ALogP 3.72, HBA 5, HBD 2, PSA 105.72, QED 0.44
Compound (SMILES): Fc1cccc(-n2ccnn2)c1
InChIKey: ITZSHUOGKVOROD-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human recombinant His-tagged Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by surface plasmon resonance method
Measurement: Kd = 1500000 nM (pChEMBL 2.819999933242798)
Descriptors: MW 163.16, ALogP 1.41, HBA 3, HBD 0, PSA 30.71, QED 0.64
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)c(F)c2)nc2c1CSCC2
InChIKey: UHNFQYXCTFWGJB-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation into protein incubated for 1 hrs by ELISA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 457.53, ALogP 5.97, HBA 7, HBD 1, PSA 94.62, QED 0.47
Compound (SMILES): COc1ccc(CNC(=O)Nc2ccc(Oc3ncnc4cc(N(C)C)ccc34)cc2)cc1
InChIKey: ASMLTJAJYAJQHR-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human recombinant GST-CSF1R (residues L534 to C972) expressed in Sf9 insect cells using poly(Glu,Tyr) as substrate incubated for 20 mins by ATP Kinase Glo assay
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 443.51, ALogP 4.82, HBA 6, HBD 2, PSA 88.61, QED 0.43
Compound (SMILES): CN(C)CCn1nnc2ccc(-c3c[nH]c4ccccc34)cc21
InChIKey: GIVLBDIBRHKFNH-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in Escherichia coli BL21 (DE3) assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate measured after 40 mins by methylene blue reagent based spectrophotometry
Measurement: IC50 = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 305.39, ALogP 3.14, HBA 4, HBD 1, PSA 49.74, QED 0.63
Compound (SMILES): Cc1ccccc1-c1cn(Cc2cccc3ccccc23)c2cccc(-c3ccccc3C(=O)O)c12
InChIKey: DCMRFYJHLUULFD-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mc1-1 (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 467.57, ALogP 8.18, HBA 2, HBD 1, PSA 42.23, QED 0.28
Compound (SMILES): CN(C)CCn1cc(-c2ccc3c(-n4ccc5cnc(-c6cc(F)ccc6F)nc54)ccnc3c2)cn1
InChIKey: BBPUYHIFUQZCKN-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human TGFbeta receptor 1 in human HEK293 cells preincubated for 24 hrs followed by addition of TGFbeta1 and measured after 24 hrs by luciferase based assay
Measurement: IC50 = 91.72 nM (pChEMBL 7.039999961853027)
Descriptors: MW 495.54, ALogP 5.34, HBA 7, HBD 0, PSA 64.66, QED 0.31
Compound (SMILES): CC(C)Cn1cc(C(=O)Nc2ccc(Oc3ncnc4c3CCN(CC3CCN(C)CC3)C4)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: GKKZRQXWOXFPPU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) by cell free assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 659.74, ALogP 4.47, HBA 10, HBD 1, PSA 114.59, QED 0.28
Compound (SMILES): CC(=O)Nc1n[nH]c2cc(-c3cnn(CC(=O)Nc4ccc(C)c(C(F)(F)F)c4)c3)ccc12
InChIKey: HWNBVURVCAFKST-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) incubated for 10 mins followed by kinase substrate addition and measured after 30 mins by caliper mobility shift assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 456.43, ALogP 4.35, HBA 5, HBD 3, PSA 104.7, QED 0.42
Compound (SMILES): O=C(O)c1ccc(-c2ccnc3[nH]c(-c4ccccc4)nc23)cc1C1CCCC1
InChIKey: AYDMRHKXWFMUFF-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Inhibition of human CAMKK2 using CAMKKtide as substrate assessed as residual activity by [gamma-33P]-ATP assay relative to control
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 383.45, ALogP 5.65, HBA 3, HBD 2, PSA 78.87, QED 0.48
Compound (SMILES): COc1ccccc1/C=C(\CC(=O)O)c1nc2ccccc2s1
InChIKey: MZMAWAFRVUUPQG-JLHYYAGUSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of Glyoxalase-1 (unknown origin) assessed as inhibition of S-D-lactoylglutathione formation using MG and reduced glutathione as substrate by spectrophotometric method
Measurement: IC50 = 46600 nM (pChEMBL 4.329999923706055)
Descriptors: MW 325.39, ALogP 4.32, HBA 4, HBD 1, PSA 59.42, QED 0.76
Compound (SMILES): Nc1nc(Cl)c2nc(O)n(Cc3ccc(F)c(Cl)c3)c2n1
InChIKey: JVLVYHXAZQKASV-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Inhibition of PU-H71-FITC3 binding to recombinant full length TRAP1 (unknown origin) incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 728 nM (pChEMBL 6.139999866485596)
Descriptors: MW 328.13, ALogP 2.61, HBA 6, HBD 2, PSA 89.85, QED 0.71
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)CCC2(c3ccccc3)NC(=O)NC2=O)CC1
InChIKey: TYWOUTWIECTKOD-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 assessed as cleavage of fluorescent substrate using FAM-TBIS-1 by biochemical assay
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 406.49, ALogP 2.16, HBA 4, HBD 2, PSA 81.75, QED 0.75
Compound (SMILES): COc1ccc2cc(C(=O)Nc3cccc(-c4nncn4C(C)C)n3)[nH]c2c1
InChIKey: FITQULPYJHXHCX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of N-terminal GST-tagged recombinant human full length ASK1 expressed in baculovirus-infected Sf21 cells using STK-Substrate-3 biotin as substrate in presence of ATP measured after 2 hrs by HTRF assay
Measurement: IC50 = 54.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 376.42, ALogP 3.66, HBA 6, HBD 2, PSA 97.72, QED 0.55
Compound (SMILES): CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)nc2[nH]cc(Cl)c12)S(C)(=O)=O
InChIKey: GSOFPPXMGRPEAY-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using Poly(Glu,Tyr) and ATP as substrate measured after 40 mins by Kinase-Glo Plus luminescence assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 512.98, ALogP 3.25, HBA 8, HBD 4, PSA 145, QED 0.3
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3ccccc23)cc1)Nc1cccc(C(F)(F)F)c1
InChIKey: GIUIYYXTYIIFDX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 423.39, ALogP 6.69, HBA 3, HBD 2, PSA 63.25, QED 0.38
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N2
InChIKey: PSPSAEISXHWIRP-OHMNXDPZSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibition of human alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 1915 nM (pChEMBL 5.71999979019165)
Descriptors: MW 1625.86
Compound (SMILES): Cc1cc(NC(=O)[C@H](O)c2ccccc2)ccc1-c1cnc(N)c(C(=O)NC(C)C)c1
InChIKey: FYRWUAWBPDXQPZ-OAQYLSRUSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of human His-tagged PERK expressed in Escherichia coli assessed as eIF2alpha phosphorylation by TR-FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 418.5, ALogP 3.45, HBA 5, HBD 4, PSA 117.34, QED 0.49
Compound (SMILES): CNC(=O)c1ccc(OCc2cccc(C(=O)O)c2)cc1
InChIKey: WRMNUAMOZRKAMA-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 285.3, ALogP 2.32, HBA 3, HBD 2, PSA 75.63, QED 0.88
Compound (SMILES): CCOCc1nc(=O)c(C(=O)N2CC[C@H](c3ccccc3)C2)c(O)n1-c1c(OC)cccc1OC
InChIKey: KKVOZQKVYSKADL-SFHVURJKSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production incubated for 60 mins by fluorescence based analysis
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 479.53, ALogP 3.12, HBA 8, HBD 1, PSA 103.12, QED 0.53
Compound (SMILES): N#Cc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(C(F)(F)F)nc3)CC2)cc1
InChIKey: LEKQRZPFTQAZOG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG stably expressed in CHO-K1 cells at -90 mV holding potential by automated Q-patch clamp method
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 504.56, ALogP 5.49, HBA 6, HBD 1, PSA 69.77, QED 0.36
Compound (SMILES): O=C(CCCCCCCCCCC(=O)NCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43)NCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIKey: MAPABPFPPIASSB-PIEKUKNPSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at human glycine receptor subunit alpha-1 expressed in human tsA201 cells assessed as reduction in glycine-induced response incubated for 30 mins by fluorescence-based FLIPR membrane potential blue assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 1007.25
Compound (SMILES): O=C(O)/C=C/c1ccncc1-c1ccc2[nH]ccc2c1
InChIKey: KZPBPRPGCUHTER-DUXPYHPUSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/Cyclin C (unknown origin) measured after 1 hr by plate reader assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 264.28, ALogP 3.33, HBA 2, HBD 2, PSA 65.98, QED 0.71