lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](C4CCCCC4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(F)(F)F)NC(=O)[C@H](CC4CCCCC4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: INRUWGYFDRFSHK-SMJDGYGBSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human Nav1.4 stably expressed in cells with train pulses to -20 mV at 0.1 Hz and holding potential of -95 mV by whole-cell Qube-automated patch clamp assay
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 3628.31
Compound (SMILES): CS(=O)(=O)N1CCCC(NC(=O)[C@H](CCC2CCCCC2)NC(=O)c2ccc(CNC(=O)c3cc(-c4ccccc4)n[nH]3)cc2)C1
InChIKey: DDBCKVJQCJVMEN-XIJSCUBXSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) expressed in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 648.83, ALogP 4.01, HBA 6, HBD 4, PSA 153.36, QED 0.23
Compound (SMILES): Cc1cc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(C(F)(F)F)cc2)ccc1Nc1ncnc2c1OC(C)(C)C(=O)N2
InChIKey: DLPATUQBJYDVLH-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of wild type TrkB (unknown origin) using poly(Glu: Tyr) as substrate preincubated for 15 mins followed by substrate addition and further incubated for 30 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 608.63, ALogP 6.78, HBA 8, HBD 4, PSA 135.09, QED 0.2
Compound (SMILES): O=[N+]([O-])CC(c1ccccc1)c1c(-c2c[nH]c3ccccc23)[nH]c2ccccc12
InChIKey: SPTVRHPXXVMTSQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulation of human CB1 receptor expressed in CHO-K1 cells assessed as beta-arrestin 2 recruitment incubated for 90 mins by PathHunter chemiluminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.44, ALogP 5.72, HBA 2, HBD 2, PSA 74.72, QED 0.3
Compound (SMILES): CN1CCN(C2CCN(C(=O)c3ccc(Nc4ncc(C(F)(F)F)c(NCC5CCNCC5)n4)cn3)CC2)CC1
InChIKey: PUVJFVDBXUHWTQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST tagged human recombinant FLT3 D835Y mutant (564 residue) expressed in baculovirus infected Sf21 insect cells using TK peptide as substrate incubated for 1 hrs by HTRF KinEASE TK assay
Measurement: IC50 = 295.3 nM (pChEMBL 6.53000020980835)
Descriptors: MW 561.66, ALogP 2.9, HBA 9, HBD 3, PSA 101.55, QED 0.47
Compound (SMILES): Cl.O=C(CCc1cc[nH]c1)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: QJANPWCQZDVEBL-CHKFEDFBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]-diprenorphine from mouse kappa opioid receptor expressed in CHO cell membranes assessed as inhibition constant incubated for 1.5 hrs by competitive binding assay
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 463.58, ALogP 2.4, HBA 5, HBD 4, PSA 97.82, QED 0.53
Compound (SMILES): Cc1c(Nc2nc(N)c3c(C#N)c(N4CCC[C@H]4C)n(C)c3n2)cnn1[C@H]1CCOC1
InChIKey: QSDVZPULRUJSBC-OCCSQVGLSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human LRRK2 WT using fluorescein-labeled LRRKtide as substrate in presence of ATP preincubated for 50 mins followed by anti-phospho-LRRKtide antibody addition and measured after 30 mins by TR-FRET based Lanthascreen kinase activity assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 421.51, ALogP 2.62, HBA 10, HBD 2, PSA 122.84, QED 0.66
Compound (SMILES): COC(=O)c1c(O)cccc1CCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: PDWLKJVPQVBZOR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 460.62, ALogP 6.6, HBA 5, HBD 2, PSA 71.45, QED 0.25
Compound (SMILES): Cc1cc(NC(=O)COc2ccc3cc(/C=C4/SC(=O)NC4=O)ccc3c2)no1
InChIKey: PXLGXCHSVLXYDY-LZYBPNLTSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Boc-Lys (trifluoroacetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by micro plate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 409.42, ALogP 3.48, HBA 7, HBD 2, PSA 110.53, QED 0.62
Compound (SMILES): NCCCCCCCCNC(=O)/N=C(\N)NCCCc1c[nH]cn1
InChIKey: CWXFJRYSAIKEBN-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from Gsalphas-coupled human H2R expressed in Sf9 cell membranes by competitive binding assay
Measurement: Ki = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 337.47, ALogP 1.26, HBA 3, HBD 5, PSA 134.21, QED 0.22
Compound (SMILES): COc1ccc(-c2nc(N)nc(-c3ccccc3)c2C#N)cc1
InChIKey: VGHHWYLVZKNMAQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]HZ241385 from human A2AAR expressed in HeLa cell membrane incubated for 30 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 302.34, ALogP 3.27, HBA 5, HBD 1, PSA 84.82, QED 0.8
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2ccc(F)o2)cc1
InChIKey: FVDZHUYBIMMMDC-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VHL0
Assay: Inhibition of mouse UT-B expressed in MDCK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 262.24, ALogP 2.63, HBA 3, HBD 2, PSA 71.34, QED 0.89
Compound (SMILES): COc1cccc(-c2nc3sccn3c2-c2ccnc(NCCN3CC(C)(C)NS3(=O)=O)n2)c1
InChIKey: WMWAPZMXZNHBPR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant using myelin basic protein as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 8.65 nM (pChEMBL 8.0600004196167)
Descriptors: MW 499.62, ALogP 2.87, HBA 9, HBD 2, PSA 113.75, QED 0.4
Compound (SMILES): Cc1ccc2c(c1)Oc1cc(C)ccc1C2NC(=O)c1cc(OC2CCOCC2)c(C(F)(F)F)[nH]c1=O
InChIKey: PXCRSWUWOIBRAJ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of HSD17B2 (unknown origin) using estradiol as substrate incubated for 45 mins and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 32100 nM (pChEMBL 4.489999771118164)
Descriptors: MW 514.5, ALogP 5.19, HBA 5, HBD 2, PSA 89.65, QED 0.5
Compound (SMILES): CCC(CC1CCCCC1)C(=O)N1CCC(O)(Cn2cnc(-c3ccccc3F)cc2=O)C(C)(C)C1
InChIKey: CMHASOWHQQWADJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: USP19 Activity Assay: USP19 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide Ubiquitin-Lys-TAMRA substrate (either AUB-101, Almac Sciences Scotland Limited, or U-558, Boston Biochem, both of which gave identical results). Full-length USP19 was purchased from Boston Biochem (E-576). Unless otherwise stated, all other reagents were purchased from Sigma. Enzymatic reactions were conducted in black flat bottom polystyrene 384-well plates (Nunc) and 30 μL total volume. USP19 (2.5 nM, 10 μL) was incubated in assay buffer (50 mM HEPES (pH 7.4), 150 mM NaCl, 5 mM DTT, 0.05% BSA (w/v), 0.05% CHAPS) in the presence or absence of inhibitor (10 μL). Inhibitors were stored as 10 mM DMSO stocks in an inert environment (low humidity, dark, low oxygen, room temperature) using the Storage Pod System and serial dilutions were prepared in buffer just prior to the assay (from 200 μM to 2 pM, 8-18 data point curve). Following incubation at RT for 30 min, the enzymatic reactions were initiated by dispensing the Ub substrate (500 nM, 10 μL). FP was measured every 15 min over a period of 90 min (within the linear range of the assay) using a Synergy 4 plate reader (BioTek) exciting at 530 nm and measuring the amount of parallel and perpendicular light at 575 nm. The FP signal was subsequently normalised to the no compound control. Data were plotted and fitted, and the concentrations resulting in 50% inhibition (IC50) were calculated using the non-linear regression curve fitting model using GraphPad (Prism).
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 497.66, ALogP 5.04, HBA 5, HBD 1, PSA 75.43, QED 0.58
Compound (SMILES): CC1(C)Oc2c(ncnc2Nc2ccc(NC(=O)Nc3cc(C(C)(C)C)no3)cc2)NC1=O
InChIKey: PTUARWNJOPGHOC-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of wild type TrkB (unknown origin) using poly(Glu: Tyr) as substrate preincubated for 15 mins followed by substrate addition and further incubated for 30 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 451.49, ALogP 4.26, HBA 8, HBD 4, PSA 143.3, QED 0.46
Compound (SMILES): CC(C)C(=O)N(CC(C)N1CCC(Cc2ccccc2)CC1)c1ccccc1
InChIKey: PWTKMHKNHXDJIO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in Sprague-Dawley rat brain membranes measured after 90 mins by scintillation counting method
Measurement: Ki = 359.2 nM (pChEMBL 6.449999809265137)
Descriptors: MW 378.56, ALogP 5.02, HBA 2, HBD 0, PSA 23.55, QED 0.68
Compound (SMILES): CC1=C(C(=O)NCc2cn(C)cn2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: TUEMCTFTVJXVEJ-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 475.94, ALogP 3.92, HBA 8, HBD 3, PSA 109.37, QED 0.4
Compound (SMILES): CCN1CCN(CCCn2cnc3c(N4CCN(C5CCCC5)CC4)nc(NCc4ccc(OC)cc4)nc32)CC1
InChIKey: YDVOMGUJIPYTCF-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-blue-HTLR7 cells assessed as inhibition of CL264-induced NFkappaB activation measured after overnight incubation by SEAP-based spectrophotometry assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 561.78, ALogP 3.54, HBA 10, HBD 1, PSA 77.82, QED 0.38
Compound (SMILES): Cc1c(CN2CCN(C(=O)C3CCCC3)CC2)cccc1Nc1nc2c(s1)CCCC2=O
InChIKey: QEQJJZIJNRYPBF-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHODH expressed in Escherichia coli BL21 (DE3) using dihydroorotate as substrate and CoQ6 as co-substrate incubated for 10 mins by DCIP based multimode microplate reader analysis
Measurement: IC50 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 452.62, ALogP 4.55, HBA 6, HBD 1, PSA 65.54, QED 0.72
Compound (SMILES): Cc1nc2[nH]c3c(C4CC4)cccc3c2cc1-c1nnc(C(C)C(C)C)o1
InChIKey: BXOOMWSWLIGVOJ-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16654
Assay: Inhibition of human recombinant PDHK4 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrates preincubated with enzyme complex for 45 mins followed by substrates addition and further incubated for 90 mins in presence of ATP at Km concentration by spectrophotometric assay
Measurement: IC50 = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 360.46, ALogP 5.71, HBA 4, HBD 1, PSA 67.6, QED 0.51
Compound (SMILES): Cn1cnnc1C(F)(F)C(C)(O)c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIKey: ZELONPUFYCSBLK-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 1001 nM (pChEMBL 6)
Descriptors: MW 452.38, ALogP 3.99, HBA 5, HBD 1, PSA 71.25, QED 0.61
Compound (SMILES): Cc1nc(NCc2ccccc2)c2c(-c3ccnc(N)c3)c[nH]c2n1
InChIKey: PEXTWZUAIQCVBB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by TR FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 330.4, ALogP 3.52, HBA 5, HBD 3, PSA 92.51, QED 0.53
Compound (SMILES): CCc1nnc(-c2cc3c(nc2C)[nH]c2c(C4CC4)cccc23)s1
InChIKey: WUIJYNFEAQTSHI-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16654
Assay: Inhibition of human recombinant PDHK4 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrates preincubated with enzyme complex for 45 mins followed by substrates addition and further incubated for 90 mins in presence of ATP at Km concentration by spectrophotometric assay
Measurement: IC50 = 6620 nM (pChEMBL 5.179999828338623)
Descriptors: MW 334.45, ALogP 4.98, HBA 4, HBD 1, PSA 54.46, QED 0.57
Compound (SMILES): Cn1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CN(C(=O)CNC(=O)Cc2ccco2)CC4)n1
InChIKey: AJZDPINAQHQTPL-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Mus musculus
UniProt: Q8C6L5
Assay: Inhibition of mouse cGAS expressed in RAW-Lucia ISG transfected with HT-DNA assessed as suppression of lipofectamine 2000:ds-DNA complex induced activation of cGAS incubated for 1 hr by Quanti-luc reagent based assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 486.36, ALogP 3.71, HBA 5, HBD 2, PSA 96.16, QED 0.45
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCCNC(=O)CCNC(=O)CCCCNC(=O)CCCCNC(=O)COc4ccc(/C=C/C5=[N+]6C(=Cc7ccc(-c8cccs8)n7[B-]6(F)F)C=C5)cc4)cc3)nc2n(CCC)c1=O
InChIKey: CRPDTAHDJGSKCI-QGOAFFKASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to N-terminal NLuc tagged rat A1 adenosine receptor expressed in Flp-In-CHO cells by competitive binding assay
Measurement: Kd = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 1130.1
Compound (SMILES): C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CNC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc3ccc(OS(=O)(=O)O)cc3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: ZLHFLGRXDMPWCU-AOALLVCUSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Antagonist activity at rat alpha7 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response at -70 mV holding potential preincubated for 5 mins followed by Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 1788.93
Compound (SMILES): Cc1nnc2c(NC3CCN(C)CC3)cc(C(=O)N3[C@H]4Cc5ccccc5[C@@H]3CNC4=O)cn12
InChIKey: WHORYVPQYHQXHH-VXKWHMMOSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Inhibition of GST-ATAD2 BD (951 to 1132 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) and biotinylated tetra-acetylated histone H4 peptides as substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 459.55, ALogP 1.78, HBA 7, HBD 2, PSA 94.87, QED 0.62
Compound (SMILES): COc1ccc(-c2csc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2cccc(C)c2)c1
InChIKey: VBXMNHVQADZGMH-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R stably expressed in CHO RD-HGA16 cells assessed as fluorescence changes measured after 30 mins by calcium mobilization assay
Measurement: EC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 592.74, ALogP 5.08, HBA 7, HBD 3, PSA 116.84, QED 0.21
Compound (SMILES): O=c1[nH]nc(/C=C/c2cc(O)cc(O)c2)o1
InChIKey: GOOKZVIPFOVUBO-OWOJBTEDSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using tyramine as substrate by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 220.18, ALogP 0.94, HBA 5, HBD 3, PSA 99.35, QED 0.7
Compound (SMILES): O=C(c1cnc(NCc2cnccn2)nc1)N1CC2(CCOCC2)C1
InChIKey: SARJYXPVXVWLEU-UHFFFAOYSA-N
Target: Biotinidase (SINGLE PROTEIN), Homo sapiens
UniProt: P43251
Assay: Inhibition of N-terminal FLAG/His6-tagged human biotinidase expressed in COS cells using biotinyl-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 340.39, ALogP 1.13, HBA 7, HBD 1, PSA 93.13, QED 0.89
Compound (SMILES): Nc1nc2c(cnn2CCCCCCC(=O)NO)c2nc(-c3ccco3)nn12
InChIKey: HHKAELVQDULMKP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) assessed as release of 7-amino-4-methylcoumarin incubated in room temperature for 15 min measured by Spectra max microtitre plate reader
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 384.4, ALogP 1.77, HBA 10, HBD 3, PSA 149.39, QED 0.24
Compound (SMILES): Cc1c(Cl)cccc1Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2
InChIKey: DWUXWNDVKZWHPM-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human topoisomerase I using DNA pBR322 as substrate assessed as DNA relaxation incubated for 45 mins by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 = 47560 nM (pChEMBL 4.320000171661377)
Descriptors: MW 380.83, ALogP 5.37, HBA 4, HBD 2, PSA 59.59, QED 0.64
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1COCc2cnnn2CCCCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N1)C(N)=O
InChIKey: SRCXDWJSJMWDJS-ORYMTKCHSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to biotinylated-KRAS G12V mutant (unknown origin) measured after 60 mins by HTRF competition binding assay
Measurement: IC50 = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 731.86, ALogP 0.47, HBA 10, HBD 5, PSA 219.74, QED 0.23
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cc(-c3cccc(C(N)=O)c3)c(-c3ccccc3)cc2=O)CC1)c1ccccc1
InChIKey: JHVZTHYJBPLZEY-XMMPIXPASA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 549.67, ALogP 4.83, HBA 5, HBD 2, PSA 105.63, QED 0.33
Compound (SMILES): COc1ccc2c(c1)C(C(=O)N(Cc1ccc(N(C)C)cc1)c1ccc(C(C)C)cc1)CCC2.Cl
InChIKey: UKBJWRMNGCDKNL-UHFFFAOYSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: C3AR1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.63, ALogP 6.54, HBA 3, HBD 0, PSA 32.78, QED 0.4
Compound (SMILES): Cc1nc(C)c(NC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)nc1C
InChIKey: QKPOKXNIPSBVLZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 418.5, ALogP 3.3, HBA 7, HBD 3, PSA 125.97, QED 0.58
Compound (SMILES): CC(=O)OCC(=O)N1CCC2=Nc3c(ccc(Cl)c3Cl)C2(Nc2cccc(Cl)c2C=O)C1
InChIKey: AHDNSKBLJPNNKH-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Mus musculus
UniProt: Q8C6L5
Assay: Inhibition of mouse cGAS expressed in RAW-Lucia ISG transfected with HT-DNA assessed as suppression of lipofectamine 2000:ds-DNA complex induced activation of cGAS incubated for 1 hr by Quanti-luc reagent based assay
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 494.76, ALogP 4.65, HBA 6, HBD 1, PSA 88.07, QED 0.48
Compound (SMILES): CCc1cccc(N2CCN(CCC(c3cccc(OC)c3)c3cccc(OC)c3)CC2)c1Cl
InChIKey: WJBZDUBBVKDOMN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cell membrane incubated for 60 mins by radioligand binding assay
Measurement: Ki = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 479.06, ALogP 6.26, HBA 4, HBD 0, PSA 24.94, QED 0.36
Compound (SMILES): COc1nc(C)nc2[nH]cc(-c3ccnc(C)c3)c12
InChIKey: SOHWYEVCBPDAIO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) assessed as accumulation of ADP by ADP hunter plus assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 254.29, ALogP 2.65, HBA 4, HBD 1, PSA 63.69, QED 0.76
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@H]3CC[C@@H](N)CC3)n2)cc1
InChIKey: QGVMEYVYURPBQO-BETUJISGSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST tagged human recombinant FLT3 D835Y mutant (564 residue) expressed in baculovirus infected Sf21 insect cells using TK peptide as substrate incubated for 1 hrs by HTRF KinEASE TK assay
Measurement: IC50 = 6.15 nM (pChEMBL 8.210000038146973)
Descriptors: MW 408.43, ALogP 3.28, HBA 6, HBD 4, PSA 104.96, QED 0.61
Compound (SMILES): CCOc1cc2ncnc(NCCc3ccc(NC(=O)Nc4ccc(F)c(Cl)c4)cc3)c2cc1F
InChIKey: USDUGMLVLKUSBZ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of GST-tagged TRKA (G443 to G796 residues) (unknown origin) expressed in Sf9 insect cells using poly (Glu, Tyr) 4:1 as substrate incubated for 180 mins in presence of ATP by ATP-Kinase-Glo assay
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 497.93, ALogP 6.26, HBA 5, HBD 3, PSA 88.17, QED 0.27
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NCCCCCCC[n+]1c(C)cc(/C=C/C=C/c2ccc(N(C)C)cc2)cc1C
InChIKey: PDHFZEZAJWAERC-UHFFFAOYSA-O
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human H2 receptor expressed in Sf9 cell membranes co-exprssing GsalphaS assessed as stimulation of [35S]GTPgammaS binding incubated for 90 mins by scintillation counting analysis
Measurement: EC50 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 631.92, ALogP 5.93, HBA 5, HBD 4, PSA 125.54, QED 0.05
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)CN(Cc3ccc(/C=C/C(=O)NO)cc3)C(=O)/C=C/c3ccc(O)c(OC)c3)c2c1
InChIKey: TYQKFKPGLYDZMJ-UQNWOCKMSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 598.66, ALogP 3.81, HBA 7, HBD 5, PSA 153.22, QED 0.09
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCNC(=O)c2ccc(-c3ccc(N4CCN(C)CC4)c(NC(=O)c4c[nH]c(=O)cc4C(F)(F)F)c3)cc2)C(C)(C)C)cc1
InChIKey: OFNZESNEBSQKSE-BQGOKDIQSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of N-(4'-((17-(5,5-difluoro-7-(1H-pyrrol-2-yl)-5H-5l4,6l4-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-3-yl)-15-oxo-4,7,10-trioxa-14-azaheptadecyl)carbamoyl)-4-(4-methylpiperazin-1-yl)-[1,1'-biphenyl]-3-yl)-6-hydroxy-4-(trifluoromethyl)nicotinamide tracer from N-/C-terminal NanoLuc-fused full-length WDR5 (unknown origin) transfected in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 1012.17
Compound (SMILES): COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1cccc(NCCCNC(=O)c2ccccc2N(C)C)c1
InChIKey: UYNRZZOQXGZCHQ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R stably expressed in CHO RD-HGA16 cells assessed as fluorescence changes measured after 30 mins by calcium mobilization assay
Measurement: EC50 = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 629.78, ALogP 5.16, HBA 7, HBD 3, PSA 120.08, QED 0.17
Compound (SMILES): Cn1ccc(-c2cn(-c3cncc(COc4ccc(CN5CCC(CO)CC5)c(N)c4)c3)c3ncnc(N)c23)n1
InChIKey: ARNZQTLITYZMDT-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 539.64, ALogP 3.16, HBA 11, HBD 3, PSA 146.16, QED 0.25
Compound (SMILES): FC(F)(F)COc1ccc(-c2nnc(Nc3ccccc3)s2)cc1
InChIKey: KFWAGFVQOCVNQC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by ELISA
Measurement: IC50 = 30700 nM (pChEMBL 4.510000228881836)
Descriptors: MW 351.35, ALogP 4.89, HBA 5, HBD 1, PSA 47.04, QED 0.71
Compound (SMILES): C[C@@H]1CN(c2ccc(C#N)n3nccc23)C[C@H](CN2CC3(C2)OCc2cc(N4CC5(CN(C)C5)C4)ccc23)O1
InChIKey: QOLBPJHTZXJFLH-BWKNWUBXSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Inhibition of human TLR8 expressed in HEK-Blue hTLR8 cells assessed as inhibition of TLR8 by cell based assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 525.66, ALogP 2.29, HBA 9, HBD 0, PSA 72.51, QED 0.51
Compound (SMILES): Cc1ccc2sc(-c3ccc(NC(=O)C4CCN(S(=O)(=O)c5ccccc5Cl)CC4)cc3)nc2c1
InChIKey: YIPPPSLDTGZNBA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH using cyano(6-methoxynaphthalen-2-yl)methyl((3-phenyloxiran-2-yl)methyl)carbonate as a substrate assessed as reduction in 6-methoxynaphthaldehyde formation by fluorescence microplate reader assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 526.08, ALogP 5.96, HBA 5, HBD 1, PSA 79.37, QED 0.35
Compound (SMILES): CN(C)C(=O)c1cn(CC2(O)CCN(C(=O)C[C@H](c3ccccc3)C(F)F)CC23CCCC3)c(=O)cc1-c1ccccc1
InChIKey: NUBNKQXLHVBDSB-RVLHTLCESA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 591.7, ALogP 5.18, HBA 5, HBD 1, PSA 82.85, QED 0.39
Compound (SMILES): Cc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C(F)F)c2)ccn1
InChIKey: LLASSJMOZUBNPF-FQEVSTJZSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of AKK1 in HEK293F cells assessed as reduction in phospho mu2 formation incubated for 3 hrs by Western blot analysis
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 348.44, ALogP 5.14, HBA 3, HBD 1, PSA 48.14, QED 0.75
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: LVGBWDOVWMHZCQ-YVYHQHQGSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Agonist activity at wild type CMKL1 (unknown origin) expressed in COS-7 cells assessed as increase in calcium flux measured for 40 sec by Fluo-2 AM dye based assay
Measurement: EC50 = 5.495 nM (pChEMBL 8.260000228881836)
Descriptors: MW 1137.35
Compound (SMILES): O=C1CN(c2c(O)cc3ccc(-c4cnn(CC5CC5)c4)cc3c2F)S(=O)(=O)N1
InChIKey: WIFWJQAGHBRNHU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTPN1 (unknown origin) by Mobility shift assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 416.43, ALogP 2.14, HBA 6, HBD 2, PSA 104.53, QED 0.68
Compound (SMILES): C=CC(=O)N1CCC(Cn2nc(-c3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1
InChIKey: ZZUBLGDLIQYIIE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human FGFR2 (458 to 768 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 = 666 nM (pChEMBL 6.179999828338623)
Descriptors: MW 408.46, ALogP 2.13, HBA 8, HBD 1, PSA 108.39, QED 0.62
Compound (SMILES): Cc1cc(C(=O)Nc2cccc([C@H](C)Sc3nncn3C)c2)nc2ccccc12
InChIKey: MJALKKDAWIENQW-HNNXBMFYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 403.51, ALogP 4.78, HBA 6, HBD 1, PSA 72.7, QED 0.49
Compound (SMILES): CC(C)Oc1cc(NC(=O)N2CCCc3cc(CN4CCN(C)CC4=O)c(C=O)nc32)ncc1C#Cc1cccnc1
InChIKey: OKXXDRNCBCZCML-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) using Tyr 04 peptide substrate measured after 2 hrs by FRET assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 567.65, ALogP 3.13, HBA 8, HBD 1, PSA 120.86, QED 0.36
Compound (SMILES): Cn1c(NCCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)nc(-c2ccncc2F)cc1=O
InChIKey: LLNZCYJMOMQYIU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse AChE using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 51100 nM (pChEMBL 4.289999961853027)
Descriptors: MW 549.09, ALogP 6.54, HBA 7, HBD 2, PSA 84.73, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1COCc2cnnn2CCCCC(=O)NCC(=O)N2CCCC[C@H]2C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1)C(N)=O
InChIKey: PANKMINOYSYMKD-YDPTYEFTSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to biotinylated-KRAS G12V mutant (unknown origin) measured after 60 mins by HTRF competition binding assay
Measurement: IC50 = 7585.78 nM (pChEMBL 5.119999885559082)
Descriptors: MW 745.88, ALogP 0.86, HBA 10, HBD 5, PSA 219.74, QED 0.23
Compound (SMILES): CC(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccc(N[C@H](C(N)=O)C(C)C)cc3s2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: BVIZJIXKCBABFU-YIHYGEMESA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of recombinant human HGFA serine protease domain using Boc-QLR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 5378 nM (pChEMBL 5.269999980926514)
Descriptors: MW 785.97, ALogP 0.36, HBA 11, HBD 10, PSA 292.48, QED 0.05
Compound (SMILES): CCS(=O)(=O)[C@]1(C)CC[C@@](CF)(c2cc(NC(=O)c3cc4c(cn3)OC(F)(F)O4)ccc2F)N=C1N
InChIKey: NDIQAOIHFVWZJQ-NHCUHLMSSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 (unknown origin) using APP harboring Swedish Lys-Met/Asn-Leu mutant-derived peptide as substrate incubated for 2 hrs by FRET assay
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 530.5, ALogP 3.3, HBA 8, HBD 2, PSA 132.97, QED 0.55
Compound (SMILES): O=S1(=O)N(CCNc2nccc(-c3c(-c4cccc(O)c4)nc4sccn34)n2)CCN1Cc1ccccc1
InChIKey: VXPIXJUZFBUGAQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant using myelin basic protein as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 7.25 nM (pChEMBL 8.140000343322754)
Descriptors: MW 547.67, ALogP 3.7, HBA 9, HBD 2, PSA 115.96, QED 0.3
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1COC(=O)c2cccc(-c3ccc(-c4nnn[nH]4)cc3)c2CSC[C@H](C(=O)N(C)C)NC1=O
InChIKey: ZKCZPLVUPCCEOU-SDHSZQHLSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 (unknown origin) at R415 assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 634.72, ALogP 1.01, HBA 10, HBD 3, PSA 179.58, QED 0.34
Compound (SMILES): CN(C)C(=O)[C@H]1CSCc2ccccc2C(=O)OC[C@@H](NC(=O)[C@@H]2CCCN2C(=O)CN2C(=O)c3ccccc3C2=O)C(=O)N1
InChIKey: CEDWIMQXRUOBIF-SMIHKQSGSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 (unknown origin) at R415 assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 635.7, ALogP 0.44, HBA 9, HBD 2, PSA 162.5, QED 0.35
Compound (SMILES): C=CCOc1cccc(C[C@H](NC(C)=O)C(=O)N[C@@H](Cc2cccc(OCC=C)c2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(N)=O)c1
InChIKey: FQFRXMYUQHLBAX-ZBLUHYOBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-Diprenorphine from kappa opiod receptor (unknown origin) expressed in CHO cells incubated for 90 mins in presence of peptidase inhibitors
Measurement: Ki = 65.8 nM (pChEMBL 7.179999828338623)
Descriptors: MW 1647.01
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCCCNC(=O)CCc2nc3cc(O)ccc3[nH]2)cc1)c1ccccc1
InChIKey: LKZVBTPPXXQRKO-IBOCXZHFSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescent-labeled E2 from LBD of ERbeta (unknown origin) by TR-FRET assay
Measurement: IC50 = 2.84 nM (pChEMBL 8.550000190734863)
Descriptors: MW 628.77, ALogP 7, HBA 5, HBD 5, PSA 127.34, QED 0.05
Compound (SMILES): CC1(C)Oc2c(ncnc2Nc2ccc(NC(=O)Nc3ccc(C#N)cc3)cc2)NC1=O
InChIKey: NWKJKYZPVHRGOT-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of wild type TrkB (unknown origin) using poly(Glu: Tyr) as substrate preincubated for 15 mins followed by substrate addition and further incubated for 30 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.44, ALogP 3.85, HBA 7, HBD 4, PSA 141.06, QED 0.49
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2cccc(S(C)(=O)=O)n2)c1
InChIKey: WSTVTYVVQYPUPO-CYBMUJFWSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 1001 nM (pChEMBL 6)
Descriptors: MW 399.48, ALogP 2.21, HBA 7, HBD 1, PSA 106.84, QED 0.68
Compound (SMILES): O=c1c2cccnc2cnn1Cc1nc([C@H]2[C@@H]3CN(c4cc(Cl)ccn4)C[C@@H]32)no1
InChIKey: UTKNJQPGTMVBMG-UOIKSKOESA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: FLIPR Assay (90 minutes): The IC50 (effective concentration) of compounds on the human TRPA1 channel was determined using a FLIPR Tetra instrument. CHO cells expressing TRPA1 were plated into 384-well plates, incubated overnight at 37° C., and loaded with BD calcium indicator dye for 1 hr at 37° C. followed by 90 minutes at room temperature. The assay buffer was Hank's Balanced Salt Solution (HBSS) containing 20 mM HEPES (pH readjusted to 7.4) along with 0.02% BSA.Following dye load and plate cool down, compounds were added to the cells using FLIPR Tetra. Plates were then incubated with compounds for 10 minutes or 90 minutes at room temperature prior to adding agonist. Following this incubation, about an EC50 concentration of cinnamaldehyde (75) was added to active the channels and block of cinnamaldehyde induced calcium influx was measured.The IC50 results were fit with a standard Hill function, keeping the Hill coefficient (n) fixed to 1.5. Fixing the Hill coefficient will generally reduce variability of the IC50 determination. The IC50 results were individually examined to make sure the MIN and MAX points were set correctly prior to validation of the results.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 421.85, ALogP 2.12, HBA 9, HBD 0, PSA 102.83, QED 0.49
Compound (SMILES): COc1ccc(-c2ncc(C(=O)NCCCCCCC(=O)NO)[nH]2)c(OC)c1
InChIKey: ZKSQKXYNAYAFIG-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human His-tagged HDAC3 expressed in baculovirus insect cells using Ac-Leu-Gly-Lys (Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence microtiter plate reader assay
Measurement: IC50 = 7120 nM (pChEMBL 5.150000095367432)
Descriptors: MW 390.44, ALogP 2.28, HBA 6, HBD 4, PSA 125.57, QED 0.26
Compound (SMILES): O=C(c1cnc(NC2(c3cncnc3)COC2)nc1)N1CCC2(CCOCC2)C1
InChIKey: QVTYOZMCPRMUTH-UHFFFAOYSA-N
Target: Biotinidase (SINGLE PROTEIN), Homo sapiens
UniProt: P43251
Assay: Inhibition of N-terminal FLAG/His6-tagged human biotinidase expressed in COS cells using biotinyl-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 396.45, ALogP 1.25, HBA 8, HBD 1, PSA 102.36, QED 0.82
Compound (SMILES): C=CC(=O)N1CCN(CCCCCn2nc(-c3ccc(OC(F)(F)F)cc3)c3c(N)ncnc32)CC1
InChIKey: FFIGFQZSHUWANY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human FGFR2 (458 to 768 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 = 4111 nM (pChEMBL 5.389999866485596)
Descriptors: MW 503.53, ALogP 3.47, HBA 8, HBD 1, PSA 102.4, QED 0.35
Compound (SMILES): Nc1cc(-c2ccc3occc3c2)cc(N)n1
InChIKey: GMWUNXLQEKAPBL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 225.25, ALogP 2.66, HBA 4, HBD 2, PSA 78.07, QED 0.67
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: KDINIQIYASCIPG-JDYUVTIUSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human Nav1.4 stably expressed in cells with train pulses to -20 mV at 0.1 Hz and holding potential of -95 mV by whole-cell Qube-automated patch clamp assay
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 3582.36
Compound (SMILES): O=C(NCCc1cccc(C(F)(F)F)c1)Nc1ccc(Cl)cc1
InChIKey: IDXGOFSJODBRFM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric antagonist activity against human CB1 receptor expressed in HEK293 cells membrane measured after 60 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 342.75, ALogP 4.72, HBA 1, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): CCN(CC)C(=O)c1cccc(-c2ccc(OC)c(S(=O)(=O)Nc3cccc(NCCNC(=O)c4ccccc4N(C)C)c3)c2)c1
InChIKey: MXBYSOQCWOUEKI-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R stably expressed in CHO RD-HGA16 cells assessed as fluorescence changes measured after 30 mins by calcium mobilization assay
Measurement: EC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 643.81, ALogP 5.55, HBA 7, HBD 3, PSA 120.08, QED 0.15
Compound (SMILES): CC(C)(CC(=O)N1CCC(O)(Cn2cnc(-c3ccccc3F)cc2=O)C(C)(C)C1)c1ccccc1
InChIKey: YNCSKRMLMXFYGI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 491.61, ALogP 4.41, HBA 5, HBD 1, PSA 75.43, QED 0.55
Compound (SMILES): C[C@H](CC(F)(F)F)C(=O)N1CC[C@@](O)(Cn2cc(C(=O)N(C)C)c(-c3ccccc3)cc2=O)C(C)(C)C1
InChIKey: KZKNIPMPHSLYPW-WXTAPIANSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 521.58, ALogP 3.8, HBA 5, HBD 1, PSA 82.85, QED 0.63
Compound (SMILES): CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1S[C@@H]1COC[C@H](n2cc(-c3ncc(F)cn3)nn2)[C@H]1O
InChIKey: AVSFAZMKTRMYHF-LXAWSSJBSA-N
Target: Galectin-3 (SINGLE PROTEIN), Mus musculus
UniProt: P16110
Assay: Inhibition of biotin-asialofetuin binding to mouse Gal3 measured after 90 mins by HTRF competition assay
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 654.6, ALogP 0.92, HBA 15, HBD 3, PSA 175.58, QED 0.18
Compound (SMILES): O=C(Cc1ncc[nH]1)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: NHRHCPPWGBUABG-IVFPCRHHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity to mouse mu opioid receptor expressed in CHO cells in presence of naltrexone incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 450.54, ALogP 1.41, HBA 6, HBD 4, PSA 110.71, QED 0.55
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: WZXCVLAHVDNGKO-VNUMKYHHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells assessed as stimulation of calcium mobilization by Fluo-4 AM dye based analysis
Measurement: EC50 = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 1471.74
Compound (SMILES): N/C(=N\C(=N\S(=O)(=O)N1CCC(F)(F)CC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(F)cc1
InChIKey: HCVQWTMTEZUFCQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]- CP55940 from human CB2R expressed in CHO-K1 cells membrane by Cheng-Prusoff equation analysis
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 603.07, ALogP 5.02, HBA 3, HBD 1, PSA 103.72, QED 0.33
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4ccc(-n5ccc(CO)n5)cc4F)cc3n2)CC1
InChIKey: IQFRBBNJBIHVDS-AREMUKBSSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length N-terminal GST tagged human CDK2(1 to 298 residues)/CyclinA2 (1 to 432 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition further incubated for 120 mins by EZ reader method
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 476.56, ALogP 3.74, HBA 8, HBD 3, PSA 99.33, QED 0.39
Compound (SMILES): Cl.O=C(CCc1ccsc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: XQLKDHJJZTXVCJ-NCFDXLCNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]-diprenorphine from mouse kappa opioid receptor expressed in CHO cell membranes assessed as inhibition constant incubated for 1.5 hrs by competitive binding assay
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 480.63, ALogP 3.14, HBA 6, HBD 3, PSA 82.03, QED 0.59
Compound (SMILES): C[C@H](c1ccc(C(F)(F)F)cc1C(F)(F)F)n1cc(NC(=O)c2cc(-c3cnccn3)on2)cn1
InChIKey: VFEMCRBLNKJMGP-LLVKDONJSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate incubated for 20 mins in presence of NADPH and measured by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 496.37, ALogP 5.23, HBA 7, HBD 1, PSA 98.73, QED 0.38
Compound (SMILES): CC(C)c1ccc(Oc2ccc(O)c(O)c2)c(-c2ccsc2S(=O)(=O)NCCNC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIKey: SMVQABNSNLSFBM-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to full length human Bcl-2 expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant preincubated for 30 mins followed by 5-FAM-QEDIIIINIARHLAQVGDSMD-RSIPPG tracer addition and measured after 20 mins by fluorescence polarization assay
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 719.75, ALogP 8.04, HBA 7, HBD 5, PSA 119.92, QED 0.05
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@@](=O)(S)O[C@H]4C[C@H](Nc5ccncn5)C[C@@H]4CO[P@@](=O)(S)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: DXJHOSYLPZBMEZ-FEFYGENMSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING R232 mutant transfected in HEK293T cells co-expressing ISRE Nano-Luc incubated for 30 mins in presence of digitonin by luciferase reporter gene assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 648.56, ALogP 1.53, HBA 16, HBD 6, PSA 227.92, QED 0.17
Compound (SMILES): Nc1ncnc2c1c(C1CCCO1)cn2-c1cncc(CCc2ccc3ccc(N4CCC4)nc3c2)c1
InChIKey: JSEWWRMKUOCLKZ-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 491.6, ALogP 4.79, HBA 8, HBD 1, PSA 94.98, QED 0.36