lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1ccc(COC(=O)N2CCC[C@@H](c3cccc(OC(C)(C)C(=O)O)c3)C2)cc1
InChIKey: CSLFIHDRJSTULR-JOCHJYFZSA-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: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 439.55, ALogP 5.57, HBA 4, HBD 1, PSA 76.07, QED 0.61
Compound (SMILES): C[C@H]1CC2(CCN(c3ccc(C(=O)N4CCC(CN5Cc6cc7c(cc6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)CC4)cc3)CC2)CN1c1ccc(C#N)c(Cl)c1
InChIKey: GAXWAKXJBZHVQF-ZVENJKCTSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate pretreated for 5 mins followed by substrate addition and measured after 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 788.35, ALogP 5.37, HBA 9, HBD 1, PSA 137.37, QED 0.33
Compound (SMILES): N#Cc1ncc(N2C(=O)C3(CCC3)N(c3ccc(O)cc3)C2=S)cc1C(F)(F)F
InChIKey: HBZOZSIQTBAFAL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR wild-type (unknown origin) transfected in human LNCAP cells cotransfected with ARE-LUC incubated for 20 to 24 hrs in presence of AR agonist R1881 by steady-glo luciferase reporter gene assay
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 418.4, ALogP 3.74, HBA 5, HBD 1, PSA 80.46, QED 0.75
Compound (SMILES): CCc1cc2cnc(CN3CCN(c4ccc(C(=O)NC)nc4F)CC3)cc2[nH]c1=O
InChIKey: XKSQRLIEJSXRFK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Fluorescence Anisotropy Binding Assay: PARP1: Recombinant full length 6HIS tagged PARP1 protein was diluted to 6 nM with 50 mM Tris pH 8, 0.001% Triton X100, 10 mM MgCl2, 150 mM NaCl and incubated for four hours with an equivalent volume of 2 nM fluorescent probe diluted with 50 mM Tris pH 8, 0.001% Triton X100, 10 mM MgCl2, 150 mM NaCl. The final DMSO concentration of the probe was kept below 1% (v/v).
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 424.48, ALogP 1.7, HBA 6, HBD 2, PSA 94.22, QED 0.61
Compound (SMILES): Cl.Nc1c2c(nc3ccc(Cl)cc13)CCCCC2
InChIKey: SECDIGXGCMWRGA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BuChE assessed as reduction in cholinesterase activity by Ellman's method
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 246.74, ALogP 3.74, HBA 2, HBD 1, PSA 38.91, QED 0.72
Compound (SMILES): CC(C)(C)c1noc(C(=O)NCc2ccc(-c3ccnc4[nH]c(-c5cnn(C6CCOCC6)c5)nc34)cc2F)n1
InChIKey: RLCPVMGWZZVSBF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Microfluidic Off-Chip Mobility Shift Assay Protocol for Potency Assessment Against BTK C481S Enzyme: The protocol below describes a microfluidic, off-chip mobility shift kinase assay to measure inherent potency of compounds against BTK C481S enzyme. The mechanics of the assay platform are described by the vendor (PerkinElmer, Hopkinton, Mass.) on their website at the following URL: http://caliperls.com.Briefly, 2.5× stocks of His-TEV-hsBTK(328-659)(C481S) from the Merck Serono Protein Purification Laboratory in Darmstadt, Germany (PCS, Q27/234), 1.6×ATP and appropriate KinKDR peptide substrate (FITC-AHA-EEPLYWSFPAKKK-NH2; Tufts University Core Facility custom synthesis) were prepared in kinase reaction buffer consisting of 25 mM MgCl2, 0.015% Brij-35 (30%), 100 mM HEPES, pH 7.5, and 10 mM DTT.5 uL of enzyme buffer and 7.5 uL of ATP/KinKDR peptide substrate mix were added to Matrix (#4315) 384-well, sterile, flat-bottom polypropylene plates (Thermo Fisher Scientific, Hudson, N.H.) with 125 nL of serially diluted compounds prepared in 100% DMSO, and incubated for 90 min. at 25° C. Following the incubation period, reactions were terminated by adding 65 uL quench buffer consisting of 100 mM HEPES, pH 7.5, 0.015% Brij-35 (30%), 0.277% Coating Reagent #3 (PerkinElmer, Mountain View, Calif.), 5% DMSO. Terminated reactions were monitored at −2 PSI, −3000 V/−700 Volts in a LabChip 3000 plate reader from Caliper Life Sciences, a PerkinElmer Company (Hopkinton, Mass.), and the activity was quantified by laser-induced fluorescence measuring the charge/mass difference between substrate and product resulting from peptide phosphorylation. IC50 and efficacy were determined by plotting log [Inhibitor] vs. % Activity in GeneData Screener (Basel, Switzerland).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 544.59, ALogP 4.59, HBA 9, HBD 2, PSA 136.64, QED 0.32
Compound (SMILES): Cc1cc(C(=O)O)ccc1OC[C@H](C)COc1ccc(C(=O)CC(C)(C)C)c(O)c1C
InChIKey: WIWGOKKQENZUEK-HNNXBMFYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulator activity at rat mGlu2 receptor transfected in GIRK channel overexpressing cells assessed as potentiation of glutamate-induced response by thallium mobilization assay
Measurement: EC50 = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 428.53, ALogP 5.42, HBA 5, HBD 2, PSA 93.06, QED 0.52
Compound (SMILES): CC(C)(C)C(=O)N(CC(=O)Nc1ccc2c(c1)CC1(C2)C(=O)Nc2ncccc21)Cc1ccccc1CO
InChIKey: VPRWLBOFPVIUBO-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10092
Assay: Antagonist activity at human CGRP-2 (8 to 37 residues) expressed in 1321N1 cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 30 mins followed by forskolin addition in presence of IBMX and measured after 15 mins by TR-FRET assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 512.61, ALogP 3.58, HBA 5, HBD 3, PSA 111.63, QED 0.47
Compound (SMILES): Cn1nc(C(C)(C)C)cc1C(=O)N(CC(=O)NC1(C#N)CC1)Cc1ccccc1
InChIKey: MHYCGYWMGKOAIM-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of recombinant human liver CatB using Z-FR-AMC as substrate by fluorescence assay
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 393.49, ALogP 2.53, HBA 5, HBD 1, PSA 91.02, QED 0.82
Compound (SMILES): COc1ccc2[nH]c(C(=O)Nc3cc4c(=O)n5c(nc4cc3C)CCC5)cc2c1
InChIKey: XLIHLGPVJKZBHE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 5230 nM (pChEMBL 5.28000020980835)
Descriptors: MW 388.43, ALogP 3.39, HBA 5, HBD 2, PSA 89.01, QED 0.56
Compound (SMILES): CC1CCN(CCc2ccc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2)CC1
InChIKey: CRMAPALWSALKCW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A receptor (unknown origin)
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 493.67, ALogP 6.28, HBA 5, HBD 0, PSA 41.74, QED 0.31
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: JFVISPBLQYTSHU-VZNYXHRGSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells assessed as induction of cAMP level incubated for 2 hr by alphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 841.76, ALogP 0.2, HBA 7, HBD 11, PSA 283.29, QED 0.03
Compound (SMILES): O=S1(=O)CC2(OCCO2)c2cc3nccc(Nc4ccc5scnc5c4)c3cc21
InChIKey: BGDMMVIAARSUKG-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to human wild type RIPK1 (M1/K305) expressed in bacterial expression system by Kinomescan method
Measurement: Kd = 5950 nM (pChEMBL 5.21999979019165)
Descriptors: MW 425.49, ALogP 3.58, HBA 8, HBD 1, PSA 90.41, QED 0.52
Compound (SMILES): Cn1c(Cc2n[nH]c(=O)c3ccccc23)nnc1SCCCCCCCC(=O)Nc1ccc(Cl)cc1Cl
InChIKey: ONGBBHLBRUCXOK-UHFFFAOYSA-N
Target: Interleukin-15 (SINGLE PROTEIN), Mus musculus
UniProt: P48346
Assay: Inhibition of IL-15 in mouse 32Dbeta cells assessed as decrease in cell growth in presence of IL2 incubated for 30 mins followed by IL2 addition and measured after 2.5 days by alamar blue assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 559.52, ALogP 6.02, HBA 7, HBD 2, PSA 105.56, QED 0.16
Compound (SMILES): CC(=O)N[C@@H](CCCN)C(=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NCCN1CCN(C(=O)CCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: UGFPTTBQYABSSY-SMRBFFJJSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 916.14, ALogP 0.56, HBA 12, HBD 9, PSA 280.52, QED 0.04
Compound (SMILES): CN1CCc2ccc(Cl)cc2C1c1csc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)c1
InChIKey: WMYZRWPUITZCPU-DUEQQGQNSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of recombinant NAE (unknown origin) in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 578.12, ALogP 2.77, HBA 10, HBD 3, PSA 147.74, QED 0.34
Compound (SMILES): O=C(NCC1CCNCC1)c1c[nH]c2cc(-c3cn[nH]c3)ccc12
InChIKey: PKHMPVRSMJMQFO-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus 2 NS2B (50 to 95 residues)/NS3 (1 to 182 residues) protease expressed in Escherichia coli BL21 using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins by fluorescence-based biochemical assay
Measurement: IC50 = 48300 nM (pChEMBL 4.320000171661377)
Descriptors: MW 323.4, ALogP 2.29, HBA 3, HBD 4, PSA 85.6, QED 0.59
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCN2CCCCC2)CC(=O)NC2(C)CCC2)nn1C1CCCC1
InChIKey: NRVMSZRYQWIGBT-QHCPKHFHSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human AGTRL1 expressed in CHO-K1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 1426 nM (pChEMBL 5.849999904632568)
Descriptors: MW 565.76, ALogP 5.11, HBA 7, HBD 2, PSA 97.72, QED 0.37
Compound (SMILES): Cc1noc2cc(-c3ccn4c(NC5CCCCC5)c(CCc5ccccc5)nc4c3)ccc12
InChIKey: BYPCCNYNZXFPIJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 BD1 (unknown origin) using biotinylated-JQ1 peptide as substrate incubated for 1 hr by AlphaScreen assay
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 450.59, ALogP 6.98, HBA 5, HBD 1, PSA 55.36, QED 0.3
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n(CC3CCOC3)c12
InChIKey: KHLDKHYDDYZRIO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from recombinant human N-terminal 6His-tagged BRD4-BD1 Y390A mutant (1 to 477 residue) expressed in Escherichia coli incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 394.43, ALogP 3.19, HBA 7, HBD 1, PSA 95.17, QED 0.57
Compound (SMILES): Cc1cc(NC(=O)[C@H](O)c2cc(F)cc(F)c2)ccc1-c1cnc(N)c(C(=O)NC(C)C)n1
InChIKey: VJSNNBDPTLXPPT-HXUWFJFHSA-N
Target: Eukaryotic translation initiation factor 2 subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05198
Assay: Inhibition of eIF2alpha (unknown origin) assessed as eIF2alpha phosphorylation by TR-FRET assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 455.47, ALogP 3.12, HBA 6, HBD 4, PSA 130.23, QED 0.45
Compound (SMILES): CC1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)Cc2c(F)cncc2C(N)=N1
InChIKey: CHSCSEXKGPIJCF-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells expressing APP assessed as reduction in Abeta40 by HTRF assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 418.41, ALogP 3.06, HBA 6, HBD 2, PSA 117.05, QED 0.68
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(F)c(Nc4cccc(C(F)(F)F)c4)n3)nc2)CC1
InChIKey: VECHFXRWBBRITA-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human Cathepsin C in human THP-1 cells using H-Gly-Phe-AFC as substrate pretreated for 60 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 = 66.8 nM (pChEMBL 7.170000076293945)
Descriptors: MW 447.44, ALogP 4.27, HBA 7, HBD 2, PSA 69.21, QED 0.57
Compound (SMILES): O/N=C(/Nc1ccc(F)c(F)c1)c1ccc2occc2c1
InChIKey: CPOQITRTBPEMKN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 288.25, ALogP 3.96, HBA 3, HBD 2, PSA 57.76, QED 0.32
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NC(C)c1cccs1
InChIKey: CCHMDLNQDIRPFB-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from human histamine H2 receptor expressed in sf9 insect cell membranes co-expressing GSalphaS incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 366.52, ALogP 2.4, HBA 5, HBD 4, PSA 118.42, QED 0.36
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NO)n3)cc2)CC1
InChIKey: LPHCNLPTWCGOEF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) measured after 60 mins by ADP-Glo kinase based luminescence assay
Measurement: IC50 = 6.564 nM (pChEMBL 8.180000305175781)
Descriptors: MW 453.93, ALogP 3.49, HBA 8, HBD 4, PSA 105.65, QED 0.33
Compound (SMILES): CCCOc1ccc2c(c1)O/C(=C\c1cc(C)c(OC(C)(C)C(=O)O)c(C)c1)C2=O
InChIKey: FBVJPIRVTFPMGB-NDENLUEZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma transfected in human HEK293 cells incubated for 18 hrs by Renilla/Firefly dual-luciferase reporter assay
Measurement: EC50 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 410.47, ALogP 4.95, HBA 5, HBD 1, PSA 82.06, QED 0.65
Compound (SMILES): CN(C)c1nccn2c(-c3cnn(C)c3)c(-c3ccc(F)cc3)nc12
InChIKey: KASWNWVAOVGTLI-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/ cyclinA using histone H1 as substrate in presence of ATP measured after 30 mins by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.37, ALogP 3, HBA 6, HBD 0, PSA 51.25, QED 0.58
Compound (SMILES): CC(=O)O[C@H]1[C@@H]2[C@@H](OC(=O)c3cccnc3)[C@]3(OC2(C)C)[C@H](C)C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]3(C)[C@H]1OC(=O)c1ccccc1
InChIKey: GDRBFJBZPOXYEE-CUQROXPWSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human KB/VCR cells assessed as potentiation of vincristine-induced antiproliferative activity by measuring vincristine IC50 at 2 uM measured after 72 hrs by CCK8 assay (Rvb = 0.51 uM)
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 637.68, ALogP 3.85, HBA 12, HBD 0, PSA 153.62, QED 0.32
Compound (SMILES): COc1ccc2nccc(CCN3CCC(NCc4ccc(Cl)cc4)CC3)c2n1
InChIKey: MLGPJPYFHAIWJL-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed as reduction in DNA supercoiling using relaxed pNO1 plasmid DNA as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 410.95, ALogP 4.09, HBA 5, HBD 1, PSA 50.28, QED 0.64
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4cccc(NCc6ccccc6)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: AHZDCBSFIJQJME-BNZUBNTLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from rat delta opioid receptor expressed in CHO cell membrane measured after 30 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 562.75, ALogP 6.7, HBA 5, HBD 1, PSA 42.96, QED 0.33
Compound (SMILES): O=C(NC1CC1)c1cc(-n2ncc3cc(Nc4ccccc4Cl)c(F)cc32)cs1
InChIKey: ZDMNBFRGLJDTJG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using biotinylated FL-ATF-2 as substrate measured after 22 mins by homogeneous time-resolved fluorescence analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 426.9, ALogP 5.52, HBA 5, HBD 2, PSA 58.95, QED 0.44
Compound (SMILES): CC(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NCCC(c2ccccc2)c2ccccc2)c1
InChIKey: WRNDRGCONGZDSY-OIDHKYIRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 expressed in baculovirus expression system using Rh-EVNLDAEFK-quencher as substrate incubated for 60 mins by FRET assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 506.73, ALogP 6.68, HBA 3, HBD 3, PSA 44.29, QED 0.18
Compound (SMILES): CC(C)(C)OC(=O)N1CCCC(CNCCOc2cccc3c2ccn3S(=O)(=O)c2cccc3ccccc23)C1
InChIKey: LYWSOANQCURJQG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using BTC as substrate preincubated with enzyme for 5 mins followed by substrate addition for 5 mins by Ellman's method
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 563.72, ALogP 5.65, HBA 7, HBD 1, PSA 89.87, QED 0.28
Compound (SMILES): COc1ccc(Cn2c(CCCc3ccc(OC(C)(C)C(=O)O)cc3)nn(Cc3ccc(C)cc3)c2=O)cc1
InChIKey: YAUJWAYNDLEEDU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at Gal4-fused mouse 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 529.64, ALogP 4.88, HBA 7, HBD 1, PSA 95.58, QED 0.28
Compound (SMILES): Cc1cnccc1[C@H]1CC[C@@H]([C@@H](C)NC(=O)c2ccc(Cl)cc2)CC1
InChIKey: HUWUGGMHMBFNPE-ZACQAIPSSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28776
Assay: Inhibition of IDO1 in IFNgamma-stimulated mouse M109 cells preincubated for 2 hrs followed by recombinant murine IFNgamma stimulation and measured after 18 hrs by fluorescence based microplate reader assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 356.9, ALogP 5.14, HBA 2, HBD 1, PSA 41.99, QED 0.82
Compound (SMILES): COc1ccc2nc(O)c(/C=N/n3c(=S)[nH]nc(Cc4ccccc4)c3=O)cc2c1
InChIKey: RUADLYXYPZRIQS-WSDLNYQXSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 using arachidonic acid as substrate preincubated with enzyme for 5 mins followed by substrate addition by colorimetric analysis
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 419.47, ALogP 3.04, HBA 8, HBD 2, PSA 105.39, QED 0.38
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(C)C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: KAIONIQEBSOVKY-KTMLXKOJSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to recombinant human N-terminal GST-tagged P38alpha MAPK expressed in Escherichia coli using ERKtide as substrate by mobility shift assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1257.5
Compound (SMILES): CC(C)n1ncc2cc(Nc3ncnc4c(F)c(F)ccc34)ccc21
InChIKey: CABCUURODQCKED-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK2-BCRP cells assessed as reduction in pheophorbide A accumulation measured after 120 mins by flow cytometric analysis
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 339.35, ALogP 4.58, HBA 5, HBD 1, PSA 55.63, QED 0.59
Compound (SMILES): N#Cc1cnc(NCc2ccccc2C(F)(F)F)cc1N[C@H]1CC[C@@H](O)CC1
InChIKey: GTSKDZAJCSLLJV-IYBDPMFKSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKA-delta (unknown origin) using Fam-labelled S6-derived peptide incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 390.41, ALogP 4.3, HBA 5, HBD 3, PSA 80.97, QED 0.71
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1nc(N3CCOCC3)n(CC3CCOCC3)c12
InChIKey: KBQLRXYOFJFCCX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human whole blood assessed as reduction in LPS-induced IL-6 secretion preincubated for 30 mins followed by LPS stimulation and measured after 24 hrs by MSD assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 477.57, ALogP 4.13, HBA 9, HBD 0, PSA 87.67, QED 0.42
Compound (SMILES): Nc1ccc(C(=O)CCCN2CCN(c3ccccn3)CC2)cc1
InChIKey: JPLZGZBACZPXMR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 324.43, ALogP 2.45, HBA 5, HBD 1, PSA 62.46, QED 0.65
Compound (SMILES): Nc1ncc(-c2cc(OC3CN(C(=O)C4CC4)C3)cc3c2CNC3=O)cc1C(F)(F)F
InChIKey: AFXCLLKADVPARO-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) by HTRF assay
Measurement: IC50 = 2042 nM (pChEMBL 5.690000057220459)
Descriptors: MW 432.4, ALogP 2.59, HBA 5, HBD 2, PSA 97.55, QED 0.77
Compound (SMILES): CC(C)(C)OC(=O)C(C)(C)Oc1cccc(N2CCCC(C(=O)N(Cc3ccc(-c4cccs4)cc3)C3CC3)C2)c1
InChIKey: ABDQLSSEUUOPSE-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: Ki > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 574.79, ALogP 7.32, HBA 6, HBD 0, PSA 59.08, QED 0.25
Compound (SMILES): C#CCNC1CCc2c(SCCc3cccc(C)c3)cccc21
InChIKey: DYXCPCGYRGPAJZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-A
Measurement: IC50 = 4960 nM (pChEMBL 5.300000190734863)
Descriptors: MW 321.49, ALogP 4.54, HBA 2, HBD 1, PSA 12.03, QED 0.62
Compound (SMILES): COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccn3c2NCc2ccccc2)cc1
InChIKey: RVBFDOPCRBXGNC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 BD1 (unknown origin) using biotinylated-JQ1 peptide as substrate incubated for 1 hr by AlphaScreen assay
Measurement: IC50 = 8460 nM (pChEMBL 5.070000171661377)
Descriptors: MW 452.56, ALogP 6.01, HBA 6, HBD 1, PSA 64.59, QED 0.31
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2c(CN3CCN(CC4CC4)CC3)c(O)cc(O)c12
InChIKey: ACGKXTXTVSZEJE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human full-length PARP-2 using biotinylated substrate
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 422.48, ALogP 3.1, HBA 7, HBD 3, PSA 97.38, QED 0.58
Compound (SMILES): CC(C)n1cnnc1-c1ccc2[nH]nc(-c3cccc(-c4cnn(C5CCOCC5)c4)c3)c2c1
InChIKey: BZEZXUQBWXSKAQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 in human HEK293 cells transfected with AP1 assessed as inhibition of AP1-induced firefly luciferase activity preincubated for 1 hr followed by PMA stimulation and measured after 6 hrs by luciferase reporter assay
Measurement: IC50 = 12064 nM (pChEMBL 4.920000076293945)
Descriptors: MW 453.55, ALogP 5.28, HBA 7, HBD 1, PSA 86.44, QED 0.39
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: GVUHDEMSKMOPHW-WKOQKXSESA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H (unknown origin)
Measurement: IC50 = 633 nM (pChEMBL 6.199999809265137)
Descriptors: MW 544.06, ALogP 4.66, HBA 6, HBD 3, PSA 106.25, QED 0.28
Compound (SMILES): COc1ccc2c(NCCc3cnc(NC(=O)Nc4cccc(Cl)c4)s3)ncnc2c1
InChIKey: HJKIGCOQVAUXEZ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant GST-AURKA (residues Ser123 to Ser401) (unknown origin) expressed in Sf9 insect cells using tetra(-LRRASLG) peptide as substrate incubated for 90 mins by ATP Kinase Glo assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 454.94, ALogP 5.05, HBA 7, HBD 3, PSA 101.06, QED 0.36
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(NCCc2ccccc2)ncc1[N+](=O)[O-]
InChIKey: RJJWDTXZDWPBAR-UHFFFAOYSA-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 = 32136.61 nM (pChEMBL 4.489999771118164)
Descriptors: MW 447.52, ALogP 1.78, HBA 8, HBD 5, PSA 154.34, QED 0.13
Compound (SMILES): NC(=O)C1CN(Cc2ccc3nonc3c2)c2ccccc2O1
InChIKey: BVWCRNQVNSHOFA-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His6-tagged/TEV fused SIRT2 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 310.31, ALogP 1.48, HBA 6, HBD 1, PSA 94.48, QED 0.79
Compound (SMILES): [2H]C([2H])(C1CCOCC1)N1C[C@H]2C[C@H](Nc3ccc(-c4cc(F)ccc4Cl)nn3)C[C@H]2C1
InChIKey: XHKPKSGPVFYQNR-PPXJSGPKSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human muscarinic acetylcholine M4 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization
Measurement: IC50 = 0.4266 nM (pChEMBL 9.369999885559082)
Descriptors: MW 430.96, ALogP 4.49, HBA 5, HBD 1, PSA 50.28, QED 0.76
Compound (SMILES): CC(Sc1nc2nn(C3(C)COC3)cc2c(=O)n1-c1ccccc1)c1ccccc1
InChIKey: ZNWMCWVIVQIVDB-UHFFFAOYSA-N
Target: Retinal dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94788
Assay: Inhibition of human ALDH1A2 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 418.52, ALogP 4.18, HBA 7, HBD 0, PSA 61.94, QED 0.36
Compound (SMILES): CC1(C)C[C@H](Nc2cc(NCc3cnccc3C(F)(F)F)ncc2C#N)CC[C@@H]1O
InChIKey: VDRCTDRTPPONJY-QAPCUYQASA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKA-delta (unknown origin) using Fam-labelled S6-derived peptide incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 419.45, ALogP 4.33, HBA 6, HBD 3, PSA 93.86, QED 0.67
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc3c(Nc4ccnc(-c5cc(F)ccc5F)c4)ccnc3c2)cc1
InChIKey: OCCXAEOXDQXBHG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of recombinant human GST-tagged MAP4K4 expressed in baculovirus expression system using 5-FAM-KRELVEPLTPSGEAPNQALLR-CONH2 substrate preincubated for 1 hr followed by ATP and substrate addition
Measurement: IC50 = 747.88 nM (pChEMBL 6.130000114440918)
Descriptors: MW 487.53, ALogP 6.39, HBA 5, HBD 1, PSA 71.95, QED 0.31
Compound (SMILES): CCOCc1[nH]c(=O)c(-c2nnc(Cc3ccc(C)cn3)o2)c(O)c1-c1c(OC)cccc1OC
InChIKey: SPTDHHSIRYFAHU-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Agonist activity at rat APJ receptor expressed in HEK293T cells assessed as compound stimulated inhibition of forskolin stimulated cAMP production incubated for 30 mins by HTRF assay
Measurement: EC50 = 0.024 nM (pChEMBL 10.619999885559082)
Descriptors: MW 478.51, ALogP 3.65, HBA 9, HBD 2, PSA 132.59, QED 0.37
Compound (SMILES): COC(=O)CCC(=O)c1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(C(=O)CCC(=O)OC)nc2cc(C(N)=O)cc(OCCCN3CCOCC3)c21
InChIKey: NBWVKWVBDFROAI-SNAWJCMRSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Activation of mouse STING expressed in RAW-Lucia ISG cells incubated for 24 hrs by quanti-blue SEAP reporter gene assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 775.82, ALogP 2.22, HBA 16, HBD 2, PSA 239.49, QED 0.06
Compound (SMILES): C=CC(=O)N1CC(NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2C)C1
InChIKey: KNBNTDHHCQJMQZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Covalent inhibition of recombinant human GST-tagged BTK (2 to 659 end residues) expressed in baculovirus expression system assessed as inhibition constant using NH2-KKKAPFSWYLPEEG as substrate measured every 2 mins for 2 hrs in presence of ATP by microplate reader assay
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 525.59, ALogP 5.21, HBA 6, HBD 2, PSA 103.87, QED 0.34
Compound (SMILES): CCCCc1[nH]c(=O)c(-c2nnc(Cc3cccc(Cl)c3)o2)c(O)c1-c1c(OC)cccc1OC
InChIKey: XEIWBOCTNKWVIK-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in human HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by TR-FRET assay
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 495.96, ALogP 5.4, HBA 7, HBD 2, PSA 110.47, QED 0.32
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-n3cc(C(=O)NCCCN4CCOCC4)nn3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: MPTAUAHHFUFKAG-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of 10mer-Thr-FAM probe from WDR5 (unknown origin) incubated for 30 mins by fluorescence polarizaton assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 614.13, ALogP 2.41, HBA 10, HBD 3, PSA 133.88, QED 0.25
Compound (SMILES): Cc1ccc2nc3c(c(N)c2c1)CCCCC3.Cl
InChIKey: XSHHEOLSLPFFJF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BuChE assessed as reduction in cholinesterase activity by Ellman's method
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 226.32, ALogP 3.39, HBA 2, HBD 1, PSA 38.91, QED 0.7
Compound (SMILES): CCc1cccc(CC)c1-n1c(C)c(C(=O)NCCO)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIKey: WABXVVLUQPPOPN-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 522.07, ALogP 5.44, HBA 6, HBD 2, PSA 84.22, QED 0.32
Compound (SMILES): COc1ccc(C2CC(c3ccccc3C)=NN2c2ccc(C(=O)NCCO)cc2)cc1
InChIKey: IAANKOGQBDQYIA-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of recombinant full length GST-tagged PDE1A (unknown origin) expressed in baculovirus infected Sf9 insect cells using FAM-cAMP as substrate incubated for 1.5 hrs by IMAP-FP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.52, ALogP 4.08, HBA 5, HBD 2, PSA 74.16, QED 0.59
Compound (SMILES): OC1(c2ccccc2)CSC(=S)N1Cc1ccncc1
InChIKey: RPAZLTQZYXMTQP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta preincubated for 3 hrs followed by ATP and substrate addition measured by serial dilution assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 302.42, ALogP 2.76, HBA 4, HBD 1, PSA 36.36, QED 0.88
Compound (SMILES): CC(=O)NCCNC(=O)Nc1ccc(Cl)cc1
InChIKey: NSRIJRIWVQSVCZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor expressed in CHO-RD-HGA16 cells overexpressing Galpha16 assessed as inhibition of CP55940-stimulated calcium mobilization preincubated for 15 mins followed by agonist addition and measured every 1 sec for 90 secs by Calcium-3 dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 255.71, ALogP 1.6, HBA 2, HBD 3, PSA 70.23, QED 0.72
Compound (SMILES): CCC(NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4cc(F)cnc43)C[C@@H]21
InChIKey: RWIAEKZOLXVTFR-UMHCODORSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using sulfaphenazole as substrate incubated for 10 mins in presence of NADPH by LCMS/MS analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 412.9, ALogP 4.63, HBA 4, HBD 1, PSA 59.81, QED 0.66
Compound (SMILES): Cc1ccc(C[C@H](NC(=O)c2ccncc2)C(=O)N[C@H](/C=C(\F)S(=O)(=O)Oc2ccccc2)CCc2ccccc2)cc1
InChIKey: AJWBACCMXSVURC-XGNJWNESSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesain assessed as fluorescence using Cbz-Phe-Arg-AMC as substrate measured using Dixon equation by fluorometric enzyme assays
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 601.7, ALogP 5.07, HBA 6, HBD 2, PSA 114.46, QED 0.21
Compound (SMILES): COc1ccccc1C(=O)Nc1cccc(-c2nncn2[C@@H](C)C(F)(F)F)n1
InChIKey: VJNQDYFVFPUFLJ-NSHDSACASA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of full-length human ASK1 expressed in HEK293T cells assessed as reduction in autophosphorylation of ASK1 at T383 residue incubated for 1 hr
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 391.35, ALogP 3.72, HBA 6, HBD 1, PSA 81.93, QED 0.72
Compound (SMILES): COc1ccc2[nH]c(C(=O)Nc3ccc4nc5n(c(=O)c4c3)CCC5)cc2c1
InChIKey: BCHSBAPBQXDRKS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 374.4, ALogP 3.08, HBA 5, HBD 2, PSA 89.01, QED 0.58
Compound (SMILES): Cc1cc(Nc2cc(C)[nH]n2)nc(C2CCC3(CC2)OCCN([C@@H](C)c2ccc(-n4cc(F)cn4)nc2)C3=O)n1
InChIKey: JCFBJZJIDYUWOF-MPBYYLQUSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET V804M mutant (unknown origin)
Measurement: IC50 = 5.28 nM (pChEMBL 8.279999732971191)
Descriptors: MW 545.62, ALogP 4.3, HBA 9, HBD 2, PSA 126.74, QED 0.37
Compound (SMILES): CCN(c1ccc(OC)cc1)S(=O)(=O)C1CC2OC1C(c1ccc(NC(=O)CCCCCCC(=O)O)cc1)=C2c1ccc(O)cc1
InChIKey: LUJMFJARZPYORT-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta LBD assessed as inhibition constant measured after 2 hrs by microplate reader
Measurement: Ki = 3090.91 nM (pChEMBL 5.510000228881836)
Descriptors: MW 648.78, ALogP 6.07, HBA 7, HBD 3, PSA 142.47, QED 0.17
Compound (SMILES): c1ccc([C@H]2CCC[C@@H](CCN3CCCC3)O2)cc1
InChIKey: HRRSTZUNRHHAEU-DLBZAZTESA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membrane by solid scintillation counting method
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 259.39, ALogP 3.78, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CC(C)CCc1cccc(C(=O)Nc2c(O)c3ccc(-c4cccc(C(=O)O)c4)cc3oc2=O)c1
InChIKey: ZFQSOMQDKWDUHZ-UHFFFAOYSA-N
Target: Microtubule-associated protein 1 light chain 3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H492
Assay: Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3A by time-resolved FRET assay
Measurement: IC50 = 35300 nM (pChEMBL 4.449999809265137)
Descriptors: MW 471.51, ALogP 5.7, HBA 5, HBD 3, PSA 116.84, QED 0.3
Compound (SMILES): Cc1ccc(-c2nc(CCC(=O)O)oc2-c2ccccc2)cc1
InChIKey: SBHHTGMVHZVMPM-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at human RXRbeta transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 307.35, ALogP 4.33, HBA 3, HBD 1, PSA 63.33, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)/C(=C\c3ccccc3)N=C2c2ccccc2)cc1
InChIKey: XNTTUWFYHWCZHH-HMMYKYKNSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by stopped-flow assay
Measurement: Ki = 362.7 nM (pChEMBL 6.440000057220459)
Descriptors: MW 403.46, ALogP 3.17, HBA 4, HBD 1, PSA 92.83, QED 0.68
Compound (SMILES): O=S(=O)(Nc1cc(-c2cnc3[nH]cnc3c2)cnc1Cl)c1ccccc1
InChIKey: ZYVPTSVWIYTTDD-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 in presence of ATP measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 385.84, ALogP 3.47, HBA 5, HBD 2, PSA 100.63, QED 0.52
Compound (SMILES): CCn1c(=O)c2cnc(Nc3ccc4c(c3)CNCC4)nc2n1-c1cccc(C2(CF)CC2)n1
InChIKey: YVRLUSKQZXJUMY-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of PKMYT1 (unknown origin) using Myelin basic protein substrate preincubated with enzyme and substrate for 20 mins followed by [33P]ATP and ATP addition and measured after 2 hrs by HotSpot Kinase assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 459.53, ALogP 3.39, HBA 8, HBD 2, PSA 89.66, QED 0.46
Compound (SMILES): CCN1CCN(c2ccc(-c3cc(C(=O)NCc4c(C)cc(C)[nH]c4=O)c(C)c(N(CC)C(=O)C4CC4)c3)cc2)CC1
InChIKey: GWESEHNLUGVCRL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant (unknown origin) using SAM as substrate incubated for 60 mins by luminescence microplate reader assay
Measurement: IC50 = 40.7 nM (pChEMBL 7.389999866485596)
Descriptors: MW 569.75, ALogP 4.8, HBA 5, HBD 2, PSA 88.75, QED 0.39
Compound (SMILES): C[C@H](CN)n1nnc(-c2ccc(Oc3ccc(Cl)cc3)cc2)n1
InChIKey: SPUVZKCBPBVSNW-LLVKDONJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from recombinant human ERG stably expressed in HEK293 cell membranes measured after 90 mins by microbeta liquid scintillation counting method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 329.79, ALogP 3.31, HBA 6, HBD 1, PSA 78.85, QED 0.78
Compound (SMILES): COc1ccc(CN2CCN(Cc3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)CC2)c(OC)c1OC
InChIKey: MVYNRPRJQGXLAH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human full-length PARP-2 using biotinylated substrate
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 548.59, ALogP 3.92, HBA 10, HBD 3, PSA 125.07, QED 0.3
Compound (SMILES): COc1cc(F)cc(-c2ccc3c(c2)N(S(=O)(=O)c2cccc(C(F)(F)F)c2)C[C@H](CCC(=O)O)O3)c1
InChIKey: IJEDAHBJXRUDNL-IBGZPJMESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human ROR-gamma LBD expressed in HEK293 cells assessed as transcriptional activity in presence of ursolic acid by Gal4-luciferase reporter assay
Measurement: EC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 539.5, ALogP 5.34, HBA 5, HBD 1, PSA 93.14, QED 0.41
Compound (SMILES): COc1c(-c2ccccc2Cl)cc(S(=O)(=O)Nc2ccc(F)c(CC(=O)O)c2)c2ccccc12
InChIKey: KPFNLVDEBHYLSD-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of 1,8-ANS from FABP5 (unknown origin) incubated for 3 mins by fluorescence based analysis
Measurement: IC50 = 7570 nM (pChEMBL 5.119999885559082)
Descriptors: MW 499.95, ALogP 5.74, HBA 4, HBD 2, PSA 92.7, QED 0.34
Compound (SMILES): Nc1nc(-c2ccccc2)c(-c2ccnnc2)c2nc(Cc3ncccc3F)nn12
InChIKey: GJIKYVGVZVLJJP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2bR expressed in CHO-K1 cells assessed as inhibition of cAMP accumulation preincubated for 30 mins followed by adenosine addition and measured for 30 mins by HTRF assay
Measurement: IC50 = 1.55 nM (pChEMBL 8.8100004196167)
Descriptors: MW 398.4, ALogP 2.96, HBA 8, HBD 1, PSA 107.77, QED 0.5
Compound (SMILES): O/N=C(/Nc1ccccc1)c1ccc2occc2c1
InChIKey: ACEVBEIBZPXSLZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 252.27, ALogP 3.68, HBA 3, HBD 2, PSA 57.76, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(COc3ccnc(N4CCN(c5ccc(F)cc5)CC4)n3)nn2)cc1
InChIKey: YGNSTURGCMQFBA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 measured by stopped flow CO2 hydrase assay
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 510.56, ALogP 1.75, HBA 10, HBD 1, PSA 132.36, QED 0.39
Compound (SMILES): CC1(C)c2[nH]nc(NC(=O)c3ccc(N4CCOCC4)cc3)c2CN1Cc1cc(F)cc(F)c1
InChIKey: ZXXLTAJEIQMHMD-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of N-terminal GST-tagged human TRKB (456 to 822 residues) expressed in baculovirus infected Sf21 cells using TK as substrate in presence of ATP measured after 40 mins by HTRF assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 467.52, ALogP 4.03, HBA 5, HBD 2, PSA 73.49, QED 0.59
Compound (SMILES): CCOc1ccc(C2=NNC(=O)O[C@H]2C)cc1C(F)(F)F
InChIKey: GKCRJVINJPUMCL-ZETCQYMHSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human full length PDE3B expressed in Sf9 cells measured after 60 mins by [3H]-cAMP Scintillation proximity assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 302.25, ALogP 2.94, HBA 4, HBD 1, PSA 59.92, QED 0.93
Compound (SMILES): Cc1cc(C(=O)N2CCC(c3cn([C@H]4CC[C@H](O)CC4)c4nc(N[C@H]5CCc6ccccc65)ncc34)CC2)cc(C)n1
InChIKey: GAZFCMBOTHVCNP-HEWUYBSCSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 564.73, ALogP 6.04, HBA 7, HBD 2, PSA 96.17, QED 0.31
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: KJJYWTBWCJTCNW-BWFYGAPHSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells assessed as induction of cAMP level at 100 uM incubated for 2 hr by alphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 843.77, ALogP 3.53, HBA 6, HBD 7, PSA 201.3, QED 0.05
Compound (SMILES): CNC(=O)C(C)N(CC(c1ccccc1)c1ccccc1)C(=O)c1cc(OC)c(=O)n(C)c1
InChIKey: JFOJUZJCMAIXTJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 447.54, ALogP 2.8, HBA 5, HBD 1, PSA 80.64, QED 0.58
Compound (SMILES): Cl.O=C(N[C@H]1C=C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1n[nH]c2ccccc12
InChIKey: GSSMUVMDVOHBMO-AXAAGYIXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Partial agonist activity at mu opioid receptor (unknown origin) expressed in CHO cell membranes incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 1.57 nM (pChEMBL 8.800000190734863)
Descriptors: MW 484.56, ALogP 2.41, HBA 6, HBD 4, PSA 110.71, QED 0.42
Compound (SMILES): CCN(CC)c1ccc2c(C)c(CCN3C(=O)NC4(CCN(c5ncnc6[nH]ncc56)CC4)C3=O)c(=O)oc2c1
InChIKey: AAOLPMIKRRBAHR-UHFFFAOYSA-N
Target: Immunoglobulin lambda variable 6-57 (SINGLE PROTEIN), Homo sapiens
UniProt: P01721
Assay: Stabilization of AL patient derived full length fluorescein-labeled IGLV6-57 expressed in Escherichia coli BL21 (DE3) measured after 24 hrs by proteolysis coupled-fluorescence polarization assay
Measurement: EC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 544.62, ALogP 2.75, HBA 9, HBD 2, PSA 140.56, QED 0.27
Compound (SMILES): Cc1nccc(N2c3ccc(C4(NC(=O)c5ccc(F)cc5)CC4)cc3[C@@H]3CC[C@@H]32)n1
InChIKey: VCLZBRMKJHVJPG-FPOVZHCZSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 by human whole blood assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 414.48, ALogP 4.74, HBA 4, HBD 1, PSA 58.12, QED 0.67
Compound (SMILES): Nc1cc(Cc2ccn(Cc3cccc(Oc4ccccc4)c3)n2)c2nn[nH]c2n1
InChIKey: RADSQRCZOUIUKI-UHFFFAOYSA-N
Target: Thyroid peroxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P07202
Assay: Inhibition of C-terminal hexaHis-tagged TPO (unknown origin) expressed in Trichoplusia ni insect cells using 3-iodo tyrosine as substrate preincubated for 10 mins followed by substrate and H2O2 addition and further incubated for 15 mins
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 397.44, ALogP 3.56, HBA 7, HBD 2, PSA 107.53, QED 0.45
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3nccc(-c4c[nH]c5cccnc45)n3)cc2)CC1
InChIKey: PTEAZMJTOCQRPT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using Glu/Tyr peptide substrate incubated for 120 mins measured after 40 mins incubation under dark by ADP-glo based luminescence assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 413.49, ALogP 3.43, HBA 6, HBD 2, PSA 90.04, QED 0.53