lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: YJEMXDJGZIOQLT-LWMCYQQMSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha3beta2 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 1651.9
Compound (SMILES): O=C(CCCN1CCOCC1)Nc1nc2ccc(Sc3nnc4ccc(-c5ccc(F)cc5)nn34)cc2s1
InChIKey: JSWYSKQHDOCKGQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of wild type phosphorylated MET (unknown origin) pre-incubated for 30 mins before biotinylated poly(glutamate-alanine-tyrosine) peptide addition and measured after 5 mins by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 549.66, ALogP 4.74, HBA 10, HBD 1, PSA 97.54, QED 0.3
Compound (SMILES): CNC(=O)NC1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)C1
InChIKey: AVFHBTODDUNHNL-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 biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 492.61, ALogP 2.57, HBA 8, HBD 3, PSA 111.3, QED 0.39
Compound (SMILES): C#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@]3(C)CS(=O)(=O)C(C)(C)C(N)=N3)c2)cn1
InChIKey: MAJFETMMCMCMPJ-VBBNHBBTSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of recombinant Cathepsin D (unknown origin) expressed in CHO cells preincubated for 1 hr followed by substrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 35800 nM (pChEMBL 4.449999809265137)
Descriptors: MW 460.51, ALogP 2.87, HBA 7, HBD 1, PSA 107.53, QED 0.69
Compound (SMILES): CCCCOC(=O)C(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@@H](CO)C[C@@H]21
InChIKey: OSVHLUXLWQLPIY-KBAYOESNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cell membranes by scintillation counting method
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 404.55, ALogP 4.68, HBA 5, HBD 2, PSA 75.99, QED 0.53
Compound (SMILES): COc1ccc(-c2nnc(-c3cc(OC(F)(F)F)ccc3-c3ccnn3C)o2)cc1OC
InChIKey: LXMFLYVFIITMSH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: Negative allosteric modulation of mGlu7 (unknown origin) in cells expressing G protein-regulated inwardly rectifying potassium channels (GIRKs) assessed as inhibition of L-AP4-induced response measured by thallium flux assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.39, ALogP 4.72, HBA 8, HBD 0, PSA 84.43, QED 0.42
Compound (SMILES): CC1CCCC/C1=N/NC(=O)c1sc2ccccc2c1Cl
InChIKey: ANQSBXVPHRZJRQ-PDGQHHTCSA-N
Target: Endonuclease 8-like 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96FI4
Assay: Inhibition of NEIL1 (unknown origin) using Sp/Gh substrate incubated for 40 mins by TAMRA fluorescence-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 320.85, ALogP 4.85, HBA 3, HBD 1, PSA 41.46, QED 0.79
Compound (SMILES): CNCCNC(=O)c1cnccc1Nc1cc(-c2ccc(F)cc2F)nc2[nH]ccc12
InChIKey: LPXHUBCCXYXQKU-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) using fluorescein-labeled peptide substrate incubated for 90 mins by TR-FRET assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 422.44, ALogP 3.6, HBA 5, HBD 4, PSA 94.73, QED 0.34
Compound (SMILES): O=C1N/C(=N/c2ccccc2Cl)S/C1=C1\C(=O)Nc2ccc(F)cc21
InChIKey: HNOFQKYBQYGFNQ-YPKPFQOOSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1alpha1 using ATF2 as substrate measured after 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.8, ALogP 3.69, HBA 4, HBD 2, PSA 70.56, QED 0.75
Compound (SMILES): CCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc(C)c(-c2cnc3cnccn23)c1
InChIKey: ZRZCEPJNKXDING-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of human recombinant full length His-tagged Bcr-Abl expressed in baculovirus expression system using tyrosine-2 peptide as substrate after 1 hr in presence of 10 mM ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.52, ALogP 7.21, HBA 4, HBD 1, PSA 59.29, QED 0.28
Compound (SMILES): O=C(c1cc2ccccc2s1)N1CCN(CCOc2cccnc2)CC1
InChIKey: APECYVWEUYUQKJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2R expressed in CHOK1 cells assessed as inhibition of dopamine-induced beta-arrestin recruitment measured after 120 mins by beta-galactosidase based PathHunter assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 367.47, ALogP 3.13, HBA 5, HBD 0, PSA 45.67, QED 0.7
Compound (SMILES): CC(C)=CCc1ccc(/C=C/C(=O)O)cc1NC(=O)CCc1ccccc1
InChIKey: SMYHHZFAWOLAAX-RVDMUPIBSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant human AKR1C2 expressed in Escherichia coli BL21 (D3) using S-tetralol as substrate in presence of NADP+ by UV-spectrophotometric method
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 363.46, ALogP 4.86, HBA 2, HBD 2, PSA 66.4, QED 0.52
Compound (SMILES): COP(=O)(Nc1nn(-c2ccc(-c3cc4nc(C)ccn4n3)cc2)cc1C(=O)O)c1ccc(C)cc1C
InChIKey: CKJYNYKEADDAPQ-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 3a (isolate NZL1) (HCV)
UniProt: Q81258
Assay: Inhibition of HCV genotype 3a NZL1 NS5B RNA dependent RNA polymerase
Measurement: IC50 = 3087.9 nM (pChEMBL 5.510000228881836)
Descriptors: MW 516.5, ALogP 4.78, HBA 8, HBD 2, PSA 123.64, QED 0.3
Compound (SMILES): Cc1nc(N)ccc1-c1n[nH]c2nc(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)n(C)c(=O)c12
InChIKey: WUROOTMWWUJUGM-YVEFUNNKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Q-patch assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 424.51, ALogP 0.94, HBA 9, HBD 3, PSA 140.97, QED 0.55
Compound (SMILES): Cc1nn([C@@H]2CCN([C@H](C)c3cc(Cl)cc(Cl)c3)C2)c2cc(F)c(C(=O)NS(=O)(=O)C3CC3)cc12
InChIKey: KQQXPTRMUYKUIC-RDTXWAMCSA-N
Target: Sodium channel protein type 1 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35498
Assay: Binding affinity to human recombinant Nav1.1 by radioligand binding assay
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 539.46, ALogP 5.02, HBA 6, HBD 1, PSA 84.3, QED 0.48
Compound (SMILES): Cc1noc(Cn2ccc3ncc(-c4ccc(F)c(C)c4)cc32)n1
InChIKey: YAUHNHHZTUQHGK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 322.34, ALogP 3.89, HBA 5, HBD 0, PSA 56.74, QED 0.57
Compound (SMILES): C[C@@H](Nc1ncnc(N)c1C#N)C1=Nc2cccc(Cl)c2S(=O)(=O)N1c1ccccc1
InChIKey: QMJILXLIXCRYEW-GFCCVEGCSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of His6-tagged recombinant full length human N-terminal PI3Kbeta expressed in baculovirus infected Sf21 cells using lipid substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 453.92, ALogP 3.32, HBA 8, HBD 2, PSA 137.36, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc(NCCCN3CCOCC3)c(Cl)c2=O)cc1
InChIKey: WZJZIBRDDMOSNS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic CA 2 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 427.91, ALogP 0.67, HBA 8, HBD 2, PSA 119.55, QED 0.62
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccccc1C(F)(F)F
InChIKey: PPPSSNCDQJCEMH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human PTPN2 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 418.4, ALogP 5.31, HBA 4, HBD 1, PSA 72.2, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: WLABZURLLBOYLC-ZZEPUEFGSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.082 nM (pChEMBL 10.09000015258789)
Descriptors: MW 3797.28
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(-c3nc(NC(P(=O)(O)O)P(=O)(O)O)c4ccsc4n3)c2)cc1
InChIKey: HPDANLKDLANWSG-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human N-terminal His6-tagged GGPPS Y246D mutant expressed in Escherichia coli BL21(DE3) using [14C]-IPP and FPP as substrates after 10 mins by scintillation counting
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 534.43, ALogP 3.97, HBA 7, HBD 6, PSA 181.97, QED 0.19
Compound (SMILES): Cc1nc(N)[nH]c1-c1cn(S(=O)(=O)c2cccc3ccccc23)c2ccccc12.Cl
InChIKey: NGGMVVFXCYBTPP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylspiperone from human D2 long receptor expressed in HEK293 cells measured after 1 hr by liquid scintillation counter method
Measurement: Ki = 1175 nM (pChEMBL 5.929999828338623)
Descriptors: MW 402.48, ALogP 4.31, HBA 5, HBD 2, PSA 93.77, QED 0.47
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N3C(=O)OC[C@H]3c3ccc(B(O)O)c(F)c3)c(C3CC3)cc12
InChIKey: PZMMURFIDMHRSQ-QHCPKHFHSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b NS5B RNA dependent RNA polymerase C316N mutant infected in human HuH7 Lunet replicon cells assessed as reduction in viral replication after 48 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 532.31
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: WXTCWCQTZBFIDX-BIRWCAQUSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 3724.37
Compound (SMILES): COc1ccc(OC)c(N2CCN(CC(O)COc3cccc4[nH]c5ccccc5c34)CC2)c1
InChIKey: MGFCICXZUMXPGD-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonistic activity at alpha1A adrenoceptor in Sprague-Dawley rat vas deferens assessed as inhibition of noradrenaline-induced contractions after 0.5 hrs in presence of alpha2/beta adrenoceptor blocker yohimbine, propranolol by Schild plot analysis
Measurement: Kd = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 461.56, ALogP 3.9, HBA 6, HBD 2, PSA 70.19, QED 0.41
Compound (SMILES): COc1ccccc1OCCNCC1(c2ccccc2)COCCO1
InChIKey: JXXIGHWKBHOCHF-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]Prazosin from human recombinant alpha 1D adrenergic receptor expressed in CHO cells incubated for 30 mins by radioligand competition binding assay
Measurement: Ki = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 343.42, ALogP 2.61, HBA 5, HBD 1, PSA 48.95, QED 0.75
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(Cl)cn3)cc(F)c2F)N=C(N)S[C@@]2(C#N)C[C@H]21
InChIKey: CFDRQUYOOKQSFL-GDIGMMSISA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 (unknown origin) using FRET peptide substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by FRET assay
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 433.87, ALogP 3.82, HBA 6, HBD 2, PSA 104.16, QED 0.77
Compound (SMILES): COc1cc(N2CCCC2=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2NC(C)=O)n1
InChIKey: BAKDYDIANXRUHQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of recombinant human N-terminal GST-tagged ROS (1883 to 2347 residues) cytoplasmic domain expressed in baculovirus expression system using IRS1 as substrate incubated for 1 hr by mobility shift assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 466.93, ALogP 4.71, HBA 7, HBD 3, PSA 108.48, QED 0.46
Compound (SMILES): CC(C)Sc1nn([C@H]2C[C@H](O)[C@H](COS(N)(=O)=O)O2)c2ncnc(N)c12
InChIKey: QYDKZZZPZVYXKY-XHNCKOQMSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay relative to control
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 404.47, ALogP -0.22, HBA 11, HBD 3, PSA 168.47, QED 0.55
Compound (SMILES): CC(C)(C(=O)O)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(CO)C[C@@H]21
InChIKey: IRWHAWAGSJVGCV-ZIAGYGMSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: All the cannabinoids discussed in this invention are tested for their ability to bind to CB1 and CB2 receptors using membranes from rat brain or HEK293 cells expressing either mCB2 or hCB2, respectively via competition-equilibrium binding using [3H]CP-55,940. Results are analyzed using nonlinear regression to determine ligand IC50 (Prism by GraphPad Software, Inc.).
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 346.42, ALogP 3.34, HBA 4, HBD 3, PSA 86.99, QED 0.73
Compound (SMILES): Cc1ccc2nc(N3CCC(NCC4CC4)CC3)c(-c3nc(C)no3)cc2c1
InChIKey: IIVRURVOTPPDFG-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at GAL4-VP16-fused DOR (unknown origin) expressed in human U2OS cells assessed as inhibition of DAMGO-induced beta-arrestin migration preincubated for 30 mins followed by agonist addition and measured after 3 hrs by PathHunter assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.49, ALogP 3.87, HBA 6, HBD 1, PSA 67.08, QED 0.73
Compound (SMILES): N#CN1C[C@H]2CCN(C(=O)Nc3cc(Cl)ccc3F)[C@H]2C1
InChIKey: GHNFOWXDBIRISI-RNCFNFMXSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 308.74, ALogP 2.5, HBA 3, HBD 1, PSA 59.37, QED 0.81
Compound (SMILES): CC(C)n1cnc2c(NCc3cccc(C(F)(F)F)c3)ncnc21
InChIKey: REKSFCCYDQMSIN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) after 3 hrs by kinase-glo luminescent assay relative to control
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 335.33, ALogP 4.04, HBA 5, HBD 1, PSA 55.63, QED 0.78
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CC1CC(c2cccc([N+](=O)[O-])c2)=NO1
InChIKey: GNBGSOPUQVPRAT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 387.37, ALogP 1.93, HBA 7, HBD 0, PSA 119.18, QED 0.58
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccc(F)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: SXLRFJOAYVJLSO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human A1 adenosine receptor expressed in CHO cell membranes measured after 90 mins in presence of adenosine deaminase by liquid scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 512.57, ALogP 2.14, HBA 7, HBD 2, PSA 124.16, QED 0.41
Compound (SMILES): Fc1ccc(N2CCN(CCCc3c[nH]c4ccc(F)cc34)CC2)c(-c2ccsc2)c1
InChIKey: XHQOFWMFUCKWSM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of rat synaptosomes 5HT transporter assessed as reduction in [3H]serotonin reuptake incubated for 15 mins by scintillation counting method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 437.56, ALogP 5.93, HBA 3, HBD 1, PSA 22.27, QED 0.4
Compound (SMILES): NS(=O)(=O)c1cccc(-c2noc(C3CC3)n2)c1
InChIKey: ARFNZMHKBPTBLD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as reduction in CO2 hydration after 15 mins by phenol red staining-based stopped flow assay
Measurement: Ki = 92.4 nM (pChEMBL 7.03000020980835)
Descriptors: MW 265.29, ALogP 1.26, HBA 5, HBD 1, PSA 99.08, QED 0.9
Compound (SMILES): O=c1cc(-c2ccc(Cl)cc2)sc2c1ccc1ccccc12
InChIKey: DNYWFHXEMAGZGI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system incubated for 50 mins by fluorometry
Measurement: IC50 = 211.9 nM (pChEMBL 6.670000076293945)
Descriptors: MW 322.82, ALogP 5.74, HBA 2, HBD 0, PSA 17.07, QED 0.41
Compound (SMILES): CCCCCCCCCCN1CCN(C(=O)Nc2ccc(OS(N)(=O)=O)cc2)CC1
InChIKey: QNZLCVKKVKXZRR-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in human JEG3 cell using [3H] E1S as substrate after 1 hr by scintillation spectrometry analysis
Measurement: IC50 = 33.2 nM (pChEMBL 7.480000019073486)
Descriptors: MW 440.61, ALogP 3.56, HBA 5, HBD 2, PSA 104.97, QED 0.48
Compound (SMILES): COc1ccc(-c2coc3cc(OCCNC4CCCC4)ccc3c2=O)cc1
InChIKey: KHXPXAKXEQDVJW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of mouse plasma BuChE using S-butyrylacetylthiocholine iodide as substrate measured after 30 mins by Ellman's method relative to control
Measurement: IC50 = 5980 nM (pChEMBL 5.21999979019165)
Descriptors: MW 379.46, ALogP 4.38, HBA 5, HBD 1, PSA 60.7, QED 0.62
Compound (SMILES): Cc1ccccc1Nc1cc(Cl)nc(SCC(=O)O)n1
InChIKey: GYJGAUOHVBBANG-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Activation of human Gal4-fused RXRgamma LBD transfected in HEK293T after 14 to 16 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 309.78, ALogP 3.36, HBA 5, HBD 2, PSA 75.11, QED 0.5
Compound (SMILES): Cl.O=C1c2ccccc2C(=O)c2c1cccc2-c1cnn(C2CCNCC2)c1
InChIKey: ZIMLKZKPNALXKK-UHFFFAOYSA-N
Target: UDP-glucuronosyltransferase 1A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22310
Assay: Inhibition of UGT1A4 in human liver microsomes assessed as reduction in trifluoperazine N-glucuronidation by tandem mass spectrometry analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 357.41, ALogP 3.25, HBA 5, HBD 1, PSA 63.99, QED 0.6
Compound (SMILES): Nc1nc2[nH]c(CCN(C=O)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIKey: CYOOKDIMCAPJGV-HNNXBMFYSA-N
Target: Folate receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P15328
Assay: Inhibition of human FR-alpha receptor expressed in Chinese hamster RT16 cells assessed as antiproliferative activity measured as reduction in cell viability after 96 hrs by Cell-Titer Blue fluorescence analysis
Measurement: IC50 = 3.01 nM (pChEMBL 8.520000457763672)
Descriptors: MW 470.44, ALogP 0.09, HBA 7, HBD 6, PSA 211.57, QED 0.21
Compound (SMILES): COc1cccc(NC(=O)Nc2ccc(C(=O)N/N=C3\C(=O)Nc4ccc(Br)cc43)cc2)c1
InChIKey: XQTWIFXGUOETSQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR-beta (unknown origin) by ELISA
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 508.33, ALogP 4.19, HBA 5, HBD 4, PSA 120.92, QED 0.39
Compound (SMILES): CC(C)CCNc1c(C(N)=O)cnn2cc(-c3ccccc3)cc12
InChIKey: GAQCUASAYUHWBD-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of Hs-tagged TYK2 (unknown origin) using fluoresceinated peptide as substrate measured after 3 hrs by electrophoresis method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 322.41, ALogP 3.56, HBA 4, HBD 2, PSA 72.42, QED 0.73
Compound (SMILES): O=[N+]([O-])c1cccc(Nc2ncc3c(n2)CCCC3)c1
InChIKey: IDELUCHFZTYRPZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/CyclinB1 (unknown origin) using histone H1 (GGGPATPKKAKKL) as substrate incubated for 80 mins in presence of ATP by ADP-Glo kinase assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 270.29, ALogP 3.01, HBA 5, HBD 1, PSA 80.95, QED 0.68
Compound (SMILES): O=C(O)CCc1nc(-c2ccc(Cl)c(Cl)c2)c(-c2ccccc2)o1
InChIKey: PLZNGFUUTCVSOM-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Agonist activity at human RXRgamma transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 362.21, ALogP 5.33, HBA 3, HBD 1, PSA 63.33, QED 0.67
Compound (SMILES): Cn1cc(Nc2nccc(N3C[C@H]4CC[C@H](C3)N4C(=O)[C@H]3CC3(F)F)n2)cn1
InChIKey: BUWBRTXGQRBBHG-MGPQQGTHSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human TYK2 using fluorescence labeled peptide as substrate and using 1 mM ATP level by microfluidic based mobility shift assay
Measurement: IC50 = 702 nM (pChEMBL 6.150000095367432)
Descriptors: MW 389.41, ALogP 1.79, HBA 7, HBD 1, PSA 79.18, QED 0.86
Compound (SMILES): C[C@H](Nc1cc(Cl)nc2c1cnn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccccc1F
InChIKey: MFYLCAMJNGIULC-KCVUFLITSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Mus musculus
UniProt: Q61503
Assay: Inhibition of CD73 in mouse CD8-positive T cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 2.5 hrs by PiColorLock gold reagent based colorimetric assay
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 580.83, ALogP 2.35, HBA 10, HBD 6, PSA 196.49, QED 0.16
Compound (SMILES): N#CN1CC[C@H](NC(=O)c2cccc(-c3ccccc3)n2)C1
InChIKey: ALQDOFUKVWMNOO-AWEZNQCLSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 292.34, ALogP 2.03, HBA 4, HBD 1, PSA 69.02, QED 0.88
Compound (SMILES): CC(C)Cc1cc2c(cc1Cl)OC[C@H](CC(N)=O)N2C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: MRSXXYFEMRTFDC-HNNXBMFYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at gal4-fused human mineralocorticoid receptor LBD expressed in UAS-MR-bla HEK293 cells by luciferase reporter gene assay
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 457.91, ALogP 3.15, HBA 5, HBD 2, PSA 110.96, QED 0.72
Compound (SMILES): CCC1SCC(=O)N1c1c(C#N)c2n(c1C(=O)Nc1ccccc1)CCC2
InChIKey: RRQDXVLCGBXZKN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) incubated for 40 mins by ADP-glo assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 380.47, ALogP 3.37, HBA 5, HBD 1, PSA 78.13, QED 0.88
Compound (SMILES): O=C1C=C(c2cccc(Cl)c2)S(=O)(=O)c2c1ccc1ccccc21
InChIKey: MPLMSQAXEVRMQO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system incubated for 50 mins by fluorometry
Measurement: IC50 = 698.7 nM (pChEMBL 6.159999847412109)
Descriptors: MW 354.81, ALogP 4.5, HBA 3, HBD 0, PSA 51.21, QED 0.65
Compound (SMILES): Oc1ccc2c(c1)CCCC(c1ccc(Cl)cc1Cl)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIKey: QXPXETJODPRMBJ-VWLOTQADSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Estrogen Receptor Coactivator Assay: It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-binding domain, (ii) Tb-labeled His6 antibody, (iii) a fluorescein-labeled PGC1α coactivator peptide (EAEEPSLLKKLLLAPANTQ), and (iv) estradiol, results in a decrease of the TR-FRET signal due to dissociation of the coactivator peptide. His6-ERα298-554 proteins were expressed as WT or D538G or Y537S mutants in E. coli and purified by affinity chromatography. The assay works in a homogeneous mix-and-read format. In a typical experiment, a 4 μL mixture of 0.5 nM His6-ERα298-554, 0.5 nM Tb-labeled His6 antibody, 250 nM PGC1a peptide, and 3 nM estradiol in 100 mM potassium phosphate, pH 7.4, 0.01% Tween-20, 0.02% NaN3, 5 mM DTT, was added to 40 nL test compound in DMSO and incubated overnight at room temperature. The TR-FRET 520:495 nm emission ratio was calculated and used to determine the IC50 value from a dose response curve fit to the 4-parameter logistic equation. The antagonist activity with respect to estrogen receptors in this test is given by the concentration which inhibits 50% of the estrogen receptor activity (or IC50) in nM.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 526.48, ALogP 7.81, HBA 3, HBD 1, PSA 32.7, QED 0.34
Compound (SMILES): O=C(c1cc2ccccc2[nH]1)N1CCN(CCOc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: UPAOFJQATTTYHW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2R expressed in CHOK1 cells assessed as inhibition of dopamine-induced beta-arrestin recruitment measured after 120 mins by beta-galactosidase based PathHunter assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.43, ALogP 3.9, HBA 4, HBD 1, PSA 57.8, QED 0.64
Compound (SMILES): Cc1cnccc1CNC(=O)c1csc(CCNCc2nc3ccccc3[nH]2)n1.Cl.Cl.Cl
InChIKey: VTHDMZORTAWWQZ-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHI9
Assay: Inhibition of ferroportin in mouse J774 cells assessed as reduction in binding of hepcidin to ferroportin pre-incubated for 15 mins before TMR-hepcidin addition and further incubated for 2 hrs by fluorescence based hepcidin internalization assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 406.52, ALogP 2.99, HBA 6, HBD 3, PSA 95.59, QED 0.39
Compound (SMILES): CC(=O)NC1=NN(c2ccc(Cl)c(Cl)c2)CC1
InChIKey: CQPBYZABXGBFMI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Induction of human c-ABL phosphorylation at Y245/Y412 residues in bacmam-induced HEK-MSR2 cell lysates by in-cell Western blot analysis
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 272.13, ALogP 2.65, HBA 3, HBD 1, PSA 44.7, QED 0.85
Compound (SMILES): COc1c(OCCCCCCC(=O)O)cc2oc3cc4c(c(O)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4
InChIKey: QHLZYKWHQKCZMD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1 (1 to 736 residues) expressed in Escherichia coli BL21 codon-plus cells using [3H]cAMP as substrate incubated for 15 mins by liquid scintillation counting method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 536.62, ALogP 6.77, HBA 7, HBD 2, PSA 115.43, QED 0.16
Compound (SMILES): Nc1nc(N/N=C/c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: DHSFMYUYIXNXST-QTMKEUKHSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine receptor A2A expressed in HEK293 cells assessed as cAMP accumulation incubated for 30 mins by Eu-cAMP tracer-based Envision plate reader analysis
Measurement: EC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 597.63, ALogP 2.62, HBA 13, HBD 5, PSA 182.39, QED 0.11
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N(C)[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: QCKWYZXHBHFLCF-GQPOTCEVSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1R expressed in human 1321N1 cells assessed as IP1 accumulation after 1 hr by HTRF assay
Measurement: EC50 = 0.166 nM (pChEMBL 9.779999732971191)
Descriptors: MW 1809.07
Compound (SMILES): CCOC(=O)c1c(NC(=O)C(C)Sc2nnc(CNC(=O)c3cc(OC)cc(OC)c3)n2-c2ccccc2OC)sc2c1CCC2
InChIKey: GJLLOKTZLWBJEY-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor expressed in CHO cell membranes assessed as inhibition of orexin A-induced Ca2+ elevation after 30 mins in presence of orexin A by FLIPR calcium 4 assay
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 665.79, ALogP 5.07, HBA 12, HBD 2, PSA 142.9, QED 0.15
Compound (SMILES): O=C(Oc1cccc(N2CCS(=O)(=O)CC2)c1)N1CCN(c2ccccc2)CC1
InChIKey: WOVBXQJRJYJAKS-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant His-tagged MGL expressed in Escherichia coli BL21 DE3 cells using AHMMCE as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after every 15 mins for 3 hrs by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 415.52, ALogP 2.24, HBA 6, HBD 0, PSA 70.16, QED 0.77
Compound (SMILES): Cl.O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2cc[nH]c12
InChIKey: JKTZYEZYGYEPJJ-KKIGFEGMSA-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 cells incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 1.69 nM (pChEMBL 8.770000457763672)
Descriptors: MW 485.58, ALogP 3.24, HBA 5, HBD 4, PSA 97.82, QED 0.46
Compound (SMILES): CC(C)(O)CNC(=O)c1cnc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)c2ccc(-c3cc[nH]n3)cc2)cn1
InChIKey: OXXLQHLOEYHHJQ-RTBURBONSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of [3H]MK0591 binding to human FLAP expressed in human COS7 cell membranes measured after 60 to 80 mins by scintillation counting method
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 490.56, ALogP 3, HBA 7, HBD 4, PSA 149.96, QED 0.35
Compound (SMILES): Cn1c(C(=O)NC2(c3ccc(C(=O)O)cc3)COC2)cc2c(Cl)c(Cl)ccc21
InChIKey: VTCQBZIYGBVVGY-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human IDH1 expressed in Escherichia coli using isocitrate as substrate incubated for 30 mins followed by substrate addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.26, ALogP 3.84, HBA 4, HBD 2, PSA 80.56, QED 0.67
Compound (SMILES): CCCCCC[C@H](Sc1nc2ccc(NS(=O)(=O)c3ccc(Cl)cc3Cl)cc2s1)C(=O)O
InChIKey: GTNKAJJMCCFDIU-KRWDZBQOSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Partial agonist activity at Gal4-fused PPARdelta LBD (unknown origin) expressed in HEK293T cells after 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 533.52, ALogP 6.92, HBA 6, HBD 2, PSA 96.36, QED 0.21
Compound (SMILES): N#CN1CC[C@@H](NC(=O)C2CCN(c3ccccc3)C2)C1
InChIKey: BOMGDTJZOJZGEN-ARLHGKGLSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 284.36, ALogP 1.18, HBA 4, HBD 1, PSA 59.37, QED 0.85
Compound (SMILES): CC(C)(C)CNc1nccc(N2CCCN(C(=N)N)CC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: TXERNKKKTGOZDD-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of 20 nM [3H]UR-DE257 from human H2R expressed in Sf9 cell membranes co-expressing GsalphaS by competition binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 305.43, ALogP 1.34, HBA 5, HBD 3, PSA 94.16, QED 0.58
Compound (SMILES): O=C1c2ccccc2C(Cc2c(F)cncc2F)(Cc2c(F)cncc2F)c2ccccc21
InChIKey: MUMHZFHRQBJIKQ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Inhibition of Kv7.2 in human HEK293 cells incubated for 1 hr by thallium flux assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 448.42, ALogP 5.35, HBA 3, HBD 0, PSA 42.85, QED 0.4
Compound (SMILES): COc1ccc(-n2cc(NC(=O)c3cccc(NS(=O)(=O)c4ccc(Cl)cc4)c3)cn2)cc1
InChIKey: UPMBLLCUBLPPBL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of bFGFR (unknown origin) incubated for 30 mins by enzyme immunoassay
Measurement: IC50 = 25450 nM (pChEMBL 4.590000152587891)
Descriptors: MW 482.95, ALogP 4.59, HBA 6, HBD 2, PSA 102.32, QED 0.4
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](Cc2cccc(CN)c2)NC(=O)[C@@H](CCCc2ccccc2)NS(=O)(=O)Cc2cccc(C(=O)O)c2)cc1
InChIKey: BHQDUYVBGREBCB-SAIUNTKASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using pefachrom tPA as substrate by spectrophotometric method
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 698.85, ALogP 2.98, HBA 7, HBD 7, PSA 217.56, QED 0.06
Compound (SMILES): COC(=O)c1c(NC(=O)C23CC4CC(CC(C4)C2)C3)sc2c1CCCC2
InChIKey: ZHEACADVKZWGIG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at recombinant human CB2R expressed in CHOK1 cells assessed as inhibition of NKH477-stimulated intracellular cAMP levels after 30 mins by chemiluminescent assay
Measurement: EC50 = 1531 nM (pChEMBL 5.820000171661377)
Descriptors: MW 373.52, ALogP 4.57, HBA 4, HBD 1, PSA 55.4, QED 0.79
Compound (SMILES): FCc1ccc(-c2ccc(-c3cn([C@H]4CN5CCC4CC5)nn3)s2)cc1
InChIKey: MWJUTKNBZURWNV-SFHVURJKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in Wistar rat brain membrane incubated for 3 hrs by gamma counting analysis
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 368.48, ALogP 4.41, HBA 5, HBD 0, PSA 33.95, QED 0.68
Compound (SMILES): COc1cccc(-c2cccc(Nc3cc(=O)n(O)c(=O)n3C)c2)c1
InChIKey: RRIPFJLTJVBWAE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in RNA 5'-end directed cleavage using HTS3 substrate
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 339.35, ALogP 2.2, HBA 7, HBD 2, PSA 85.49, QED 0.71
Compound (SMILES): O=C(Nc1ccc2c(c1)C(=O)NS2(=O)=O)c1cccc(Br)c1
InChIKey: KEDGGDPDYMWVEJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 381.21, ALogP 2.13, HBA 4, HBD 2, PSA 92.34, QED 0.83
Compound (SMILES): C#CCOc1ccc2ccccc2c1/C=N/Cc1ccc(S(N)(=O)=O)cc1
InChIKey: SQUDDFMMLBYRHE-HZHRSRAPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 307.7 nM (pChEMBL 6.510000228881836)
Descriptors: MW 378.45, ALogP 3.12, HBA 4, HBD 1, PSA 81.75, QED 0.53
Compound (SMILES): NC(=O)c1cccc([C@H]2C[C@H]3CC[C@@H](C2)N3CCN(CC2CCCCC2)C(=O)c2ccco2)c1
InChIKey: VLUDNBCCIGBDDB-QEIWAGNOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DPN from recombinant human mu opioid receptor expressed in CHO-K1 cell membranes by radioligand binding assay
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 463.62, ALogP 4.81, HBA 4, HBD 1, PSA 79.78, QED 0.61
Compound (SMILES): CC1CCCC2(C1)NC(=O)N(CC(=O)Nc1ccc(S(N)(=O)=O)cc1)C2=O
InChIKey: QUTUODGLIAAMJE-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human carbonic anhydrase 3 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 394.45, ALogP 0.77, HBA 5, HBD 3, PSA 138.67, QED 0.65
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)Nc1ccccc1C)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: XYEJNVLBRMQKPD-AOFGEQKQSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1R expressed in human 1321N1 cells assessed as IP1 accumulation after 1 hr by HTRF assay
Measurement: EC50 = 0.1072 nM (pChEMBL 9.970000267028809)
Descriptors: MW 1905.22
Compound (SMILES): CS(=O)(=O)C(c1nnc(CNS(N)(=O)=O)o1)c1nc2ccc(-c3ccccc3)cc2s1
InChIKey: JRKXXINBXZAUPN-UHFFFAOYSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P16233
Assay: Inhibition of recombinant human PL expressed in HEK293F cells using PED-A1 containing DMPG vesicles as substrate pretreated for 20 mins followed by substrate addition and measured every 20 secs for 10 mins by fluorescence assay
Measurement: IC50 > 37000 nM (pChEMBL 4.432000160217285)
Descriptors: MW 479.57, ALogP 1.77, HBA 9, HBD 2, PSA 158.14, QED 0.41
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1cccc(C(=O)NCCc3nc4cc(F)ccc4[nH]3)c1)C2=O
InChIKey: HCKRREOJGDZTQS-MTJSOVHGSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human N-terminal GST-tagged PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 470.46, ALogP 3.39, HBA 5, HBD 3, PSA 127.17, QED 0.37
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(S(C)(=O)=O)c2ccc(Cc3cnc4ccccc4c3)cc21.O=C(O)C(F)(F)F
InChIKey: VPNKUJITOSCPPY-RGJHRIFYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes measured after 1 hr by liquid scintillation counting method
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 558.7, ALogP 4.05, HBA 6, HBD 3, PSA 125.62, QED 0.31
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: YLCNBPNNDJYTLA-SZUCSGKRSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled human calcitonin from human calcitonin receptor expressed in BHK tkts13 whole cells incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 0.523 nM (pChEMBL 9.279999732971191)
Descriptors: MW 3772.31
Compound (SMILES): CC(C)c1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)c2c(N)nccn12
InChIKey: MEJKZYOOTMLMBA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of dephosphorylated IRE1alpha (G547 to L977 residues) (unknown origin) -dependent cleavage of FAM-labeled stem-loop RNA containing the XBP1 cleavage site preincubated for 30 mins followed by RNA XBP1 substrate addition and measured after 15 mins by FRET assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 504.52, ALogP 6.92, HBA 5, HBD 3, PSA 97.34, QED 0.25
Compound (SMILES): Cc1ccc(N2C(=O)C(O)=C(C(=O)C3CC3)C2C2CCCCC2)cc1
InChIKey: VKUIPZIEQFUJHB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [3H]-CCR2-RA-[R] from human TEV protease site linked CCR1 expressed in human U20S cell membranes co-expressing Gal4-VP16 transcription factor after 120 mins by scintillation spectrometry
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 339.44, ALogP 4.08, HBA 3, HBD 1, PSA 57.61, QED 0.9
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1F
InChIKey: DMCQJJAWMFBPOX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at Gi-coupled mu opioid receptor (unknown origin) expressed in HEK293T cells assessed as inhibition of cAMP production at pH 6.5 measured after 15 mins by Glo-Sensor assay
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 354.47, ALogP 4.08, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): O=c1[nH]c2cnc(-c3cnc4ccc(F)cn34)nc2n1[C@@H]1CC[C@@H](O)c2ccccc21
InChIKey: IZUPCXUREZVCCM-SJLPKXTDSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human GST-tagged JAK1 (866 to 1154 residues) expressed in baculovirus expression system using PolyGT-Biotin as substrate measured after 3 to 20 hrs by HTRF assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 416.42, ALogP 2.99, HBA 7, HBD 2, PSA 101.1, QED 0.46
Compound (SMILES): CO[C@@H]1/C(C)=C/C=C/CCOC(=O)C/C=C/C(C)=C/[C@@H](O)[C@@H](C)/C=C(C)\C=C(C)/C=C/[C@@H](O)[C@@H]1C
InChIKey: YEYUXRUNTCBNSI-GNVMUULTSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibition of human P2X3 assessed as reduction in agonist-induced intracellular Ca2+ concentration pre-incubated for 30 mins before agonist addition by calcium 5 dye based fluorescence assay
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 484.68, ALogP 5.79, HBA 5, HBD 2, PSA 75.99, QED 0.46
Compound (SMILES): NS(=O)(=O)NCc1nnc(C(=O)c2nc3cc(F)c(-c4ccc(F)nc4)cc3s2)o1
InChIKey: BJMQJOIEUKJGON-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of EL in human HT1080 cells using D31-POPC-HDL as substrate incubated for 2 hrs in presence of human serum by LC/MS analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 452.42, ALogP 1.54, HBA 9, HBD 2, PSA 153.96, QED 0.33
Compound (SMILES): C#CC(=O)N(C)CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C
InChIKey: XYWKJTSMMUJKFG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human B cells assessed as reduction in anti-IgM/IL4-stimulated CD69 expression on B cells preincubated for 60 mins followed by anti-IgM antibody/IL4 stimulation and measured after 16 hrs by flow cytometry
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 505.53, ALogP 3.91, HBA 6, HBD 2, PSA 110.44, QED 0.45
Compound (SMILES): Cn1cc(-c2ccc(N3CCC(C4c5c(F)cccc5-c5cncn54)CC3)c(F)c2)cn1
InChIKey: BOPDNMINCZXPFG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO in human HeLa cells using tryptophan as substrate measured after 48 hrs in presence of INF gamma microplate reader analysis
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 431.49, ALogP 5.05, HBA 5, HBD 0, PSA 38.88, QED 0.46
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3C[C@@H]3CCCC[C@H]32)cc1
InChIKey: CRDNJGOSRIVAFU-AZUAARDMSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human HDAC5 using fluorogenic HDAC substrate
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 336.44, ALogP 3.93, HBA 3, HBD 2, PSA 52.57, QED 0.66