lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H]1Nc2c(cccc2N2CCCc3cc(-c4cnn(C)c4)c(C(F)F)cc32)NC1=O
InChIKey: LDZHSQZMAXZDJN-CYBMUJFWSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His tagged recombinant BRD4 bromodomain 1 (unknown origin) by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 423.47, ALogP 4.86, HBA 5, HBD 2, PSA 62.19, QED 0.63
Compound (SMILES): CC(C)n1cnc2c(Nc3cc(N)cc(Cl)c3)nc(N[C@H]3CCCNC3)nc21
InChIKey: DLDXMINZRQNSDI-AWEZNQCLSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1/cyclinB using Histone H1 as substrate in presence of [gamma-33P]ATP after 40 mins by scintillation counter method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 400.92, ALogP 3.55, HBA 8, HBD 4, PSA 105.71, QED 0.49
Compound (SMILES): Nc1ccc2c(c1)Oc1c(N3CC[C@H](N)C3)c(F)cc3c(=O)c(C(=O)O)cn-2c13
InChIKey: VQQUXURSDIAWIJ-JTQLQIEISA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Human Topoisomerase I Relaxation Inhibition Assay: Human topoisomerase I relaxation assays were carried out with 0.5 U of enzyme in reaction buffer supplied by the manufacturer. The enzyme was mixed with the indicated concentration of compound dissolved before 200 ng of supercoiled pBAD/Thio plasmid DNA was added in the same buffer, for a final volume of 20 μL. Following incubation at 37° C. for 30 minutes, the reactions were terminated with a buffer containing 5% SDS, 0.25% bromophenol blue, and 25% glycerol, and analyzed by agarose gel electrophoresis.Human topoisomerase I and topoisomerase IIα were purchased from TopoGen (Buena vista, CO, USA).
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 396.38, ALogP 2.05, HBA 7, HBD 3, PSA 123.81, QED 0.44
Compound (SMILES): O=C(CSc1nnc(Nc2ccccc2)s1)N/N=C/c1ccc(-c2cccc(Cl)c2)o1
InChIKey: FUAOULOCZVYLFY-FSJBWODESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of carbonic anhydrase-2 in human erythrocyte membranes assessed as reduction in H+ release using CO2 as substrate by bromine thymol blue indicator based assay
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 469.98, ALogP 5.44, HBA 8, HBD 2, PSA 92.41, QED 0.2
Compound (SMILES): COc1cc(C2(CO)CCCc3nc(SCc4c(F)cccc4Cl)n(-c4ccc(F)cc4)c32)ccc1Cl
InChIKey: ZGHVHFBPNVRNQO-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human NCI-H716 cells assessed as increase in cAMP accumulation after 40 mins by HTRF assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 561.48, ALogP 7.37, HBA 5, HBD 1, PSA 47.28, QED 0.24
Compound (SMILES): NC(=O)c1ccc(Nc2nc(N3CCOCC3)c3ccccc3n2)cc1
InChIKey: BSHOMSKEZLOLGK-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length wild-type LRRK2 (unknown origin) using biotinylated ezrin/radaxin/meosin peptide as substrate measured after 1 hr
Measurement: IC50 = 825 nM (pChEMBL 6.079999923706055)
Descriptors: MW 349.39, ALogP 2.31, HBA 6, HBD 2, PSA 93.37, QED 0.75
Compound (SMILES): Oc1ccc2sc3c(c2c1)CCN(Cc1cccnc1)C3
InChIKey: ANUZIFIVTLHYHV-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of recombinant human CYP17 expressed in human A549 cell membranes using 17-alpha hydroxyprogesterone as substrate and NADPH as cofactor pretreated for 5 mins followed by substrate and cofactor addition after 60 mins by LC/MS analysis
Measurement: IC50 = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 296.39, ALogP 3.56, HBA 4, HBD 1, PSA 36.36, QED 0.79
Compound (SMILES): O/N=C(\Nc1ccc(F)c(Br)c1)c1nonc1NCc1ccccc1
InChIKey: XTEBFDOOXBYXAZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human N-terminal His-tagged IDO1 expressed in Escherichia coli using D-Trp as substrate
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 406.22, ALogP 3.83, HBA 6, HBD 3, PSA 95.57, QED 0.26
Compound (SMILES): COCc1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
InChIKey: AGYCQIVOHBNYPK-MDWZMJQESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of selective estrogen receptor alpha degradation in human MCF7 cells after 18 to 24 hrs by in-cell Western analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 432.5, ALogP 6.31, HBA 5, HBD 2, PSA 75.99, QED 0.33
Compound (SMILES): C=CC(=O)N[C@@H]1COC[C@@H]1Nc1ncc(OCc2c(F)c(OC)cc(OC)c2F)cn1
InChIKey: FPLYXYDSEPGNHS-KGLIPLIRSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of recombinant human N-terminal His-tagged FGFR4 cytoplasmic domain (781 to 133 residues) expressed in baculovirus expression system using tyr 04 peptide as substrate measured within 90 mins by Z-LYTE assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 436.42, ALogP 1.83, HBA 8, HBD 2, PSA 103.83, QED 0.57
Compound (SMILES): C[C@@]1(c2cc(CNCC3CC3)c(F)cc2F)CCSC(N)=N1
InChIKey: YWBPXKGASACQGY-INIZCTEOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells expressing wild type APP695 assessed as reduction in soluble APPbeta level after 18 hrs by ELISA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 325.43, ALogP 3.13, HBA 4, HBD 2, PSA 50.41, QED 0.87
Compound (SMILES): C[C@@H]1CN(C(=O)CO)C[C@H](C)N1c1cccc(-c2cc(-c3ccnn3C3CCOCC3)c3c(N)ncnn23)c1
InChIKey: FFAFPYCUEZHRTM-KDURUIRLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human whole blood assessed as suppression of CD69 expression incubated for 60 mins
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 530.63, ALogP 2.61, HBA 10, HBD 2, PSA 127.04, QED 0.4
Compound (SMILES): CCCC[C@](C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC
InChIKey: OJLOPKGSLYJEMD-YCVNZHGXSA-N
Target: ATP-binding cassette sub-family C member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15439
Assay: Inhibition of human MRP4 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and GSH measured after 20 mins by membrane vesicle transport assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 382.54, ALogP 3.95, HBA 5, HBD 2, PSA 83.83, QED 0.29
Compound (SMILES): CCCCCCCCCC[C@H]1NC(=N)N[C@@]2(CCCO2)[C@H]1C(=O)O
InChIKey: XQIBJGYYXKVIHB-IIDMSEBBSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Antagonist activity at human Nav1.2 expressed in HEK293T cells assessed as inhibition of VTD-induced tail current by whole cell patch clamp method relative to control
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 339.48, ALogP 3.22, HBA 3, HBD 4, PSA 94.44, QED 0.46
Compound (SMILES): Cc1cc2c(cc1N1C(=O)c3cccc4c(N5CCN(CCN(C)C)CC5)ccc(c34)C1=O)n(C)c(=O)n2C
InChIKey: UCCATIJMEOLTEL-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of His-tagged BRPF1 (626 to 740 residues) (unknown origin) preincubated for 15 mins followed by addition of C-terminal biotinylated synthetic K5,12 diacetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 526.64, ALogP 2.82, HBA 8, HBD 0, PSA 74.03, QED 0.37
Compound (SMILES): Cc1cc(-c2cc(C(=O)NCCN3CCOCC3)c(=O)n(Cc3ccc(F)cc3)n2)ccc1Cl
InChIKey: BWTLMPMWGZBQDQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 EBNA cell membranes after 90 mins by liquid scintillation and luminescence counting method
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 484.96, ALogP 3.12, HBA 6, HBD 1, PSA 76.46, QED 0.56
Compound (SMILES): Cc1cc(Nc2cc(N3CCCCC3)nc(Sc3ccc(NC(=O)C4CCCCC4)cc3)n2)n[nH]1
InChIKey: NDTHYAHTXLNOSZ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of RIPK1 in mouse L929sA cells transfected with human Fas assessed as inhibition in TNF-induced necroptosis pretreated for 24 hrs followed by TNF and zVAD.fmk addition measured after 3 hrs by Hoechst 33342/propidium iodide staining-based assay
Measurement: IC50 = 5040 nM (pChEMBL 5.300000190734863)
Descriptors: MW 491.67, ALogP 5.91, HBA 7, HBD 3, PSA 98.83, QED 0.35
Compound (SMILES): CN(C)[C@H]1CC[C@H](Nc2ncnc3[nH]cc(C(C)(C)C)c23)CC1
InChIKey: HCBANTSERUTQBP-JOCQHMNTSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length His-tagged human IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrate after 240 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 315.47, ALogP 3.54, HBA 4, HBD 2, PSA 56.84, QED 0.91
Compound (SMILES): N#Cc1ccc(Nc2nn([C@H]3COCC[C@@H]3C#N)cc2C(N)=O)cc1C#N
InChIKey: LQWHXLSSNCLPEG-WBMJQRKESA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged recombinant human JAK2 catalytic domain expressed in baculovirus expression system using LCB-EQEDEPEGDYFEWLW-NH2 as substrate preincubated for 30 mins followed by ATP addition measured after 120 mins by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 361.37, ALogP 1.57, HBA 8, HBD 2, PSA 153.54, QED 0.84
Compound (SMILES): N#CC1(NC(=O)[C@@H]2Cc3ccc(c(Cl)c3)OC/C=C/CCn3nc(cc3C3CC3)C(=O)N2)CC1
InChIKey: MGJMPHPLAZFAST-UJXFUWLCSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as substrate by fluorimetric method
Measurement: Ki = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 479.97, ALogP 3.27, HBA 6, HBD 2, PSA 109.04, QED 0.66
Compound (SMILES): CN1CCN(c2cc3c(cc2N2C(=O)c4cccc5cccc(c45)C2=O)n(C)c(=O)n3C)CC1
InChIKey: UQJAUEXASXFSKA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: Inhibition of human BRPF2 (563 to 688 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed by addition of C-terminal biotinylated synthetic K5,12 diacetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 455.52, ALogP 2.58, HBA 7, HBD 0, PSA 70.79, QED 0.43
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4ccc(O)c5ncccc45)CC3)cc2N1
InChIKey: OYKQSDLPRQMVDA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2LR expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 446.55, ALogP 3.81, HBA 6, HBD 2, PSA 77.93, QED 0.54
Compound (SMILES): N[C@@H](CCP(=O)(O)Cc1cccc([N+](=O)[O-])c1)C(=O)O
InChIKey: PJAHYIYYMNZBLN-JTQLQIEISA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Agonist activity at mGlu8 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as [3H]inositol phosphate accumulation after 30 mins by scintillation and luminescence counting method
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 302.22, ALogP 1.17, HBA 5, HBD 3, PSA 143.76, QED 0.39
Compound (SMILES): O=C(Nc1nccc2nc(-c3c(Cl)cccc3Cl)[nH]c12)C1CC1
InChIKey: OFPQQEBBZKPLFE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by biochemical assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 347.21, ALogP 4.28, HBA 3, HBD 2, PSA 70.67, QED 0.74
Compound (SMILES): O=c1ccc2c(N3CCNCC3)ccc(O)c2[nH]1
InChIKey: DFNHNBPKUMLYOZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2LR expressed in CHO cell membranes
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 245.28, ALogP 0.64, HBA 4, HBD 3, PSA 68.36, QED 0.69
Compound (SMILES): CN1C(C)(C)CC(Nc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)CC1(C)C
InChIKey: KOZQVDNHYNYMCA-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of recombinant human Nav1.5 expressed in HEK293 cells assessed as reduction in peak inward current at -50 mV holding potential measured after 600 secs by IonWorks Barracuda patch-clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.03, ALogP 4.8, HBA 6, HBD 2, PSA 74.33, QED 0.67
Compound (SMILES): O=c1cc(-c2cccc(C(F)(F)F)c2)oc2c1ccc1ccccc12
InChIKey: WUYAXFIMCSEVKJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system incubated for 15 mins by fluorometry
Measurement: IC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 340.3, ALogP 5.63, HBA 2, HBD 0, PSA 30.21, QED 0.42
Compound (SMILES): CN(C)c1cc(N2CCc3ccccc3C2)ccn1
InChIKey: DCLVFKOVJPMUOW-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to His tagged human EED (77 to 441 residues) expressed in Escherichia coli BL21(DE3)-T1R by ITC method
Measurement: Kd = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 253.35, ALogP 2.71, HBA 3, HBD 0, PSA 19.37, QED 0.82
Compound (SMILES): NS(=O)(=O)Oc1ccc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)c(Cl)c1
InChIKey: PFMRDPIYQDXESU-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human placental microsomal STS assessed as formation of E1 preincubated for 30 mins followed by addition of E1S as substrate measured after 20 mins by ELISA
Measurement: IC50 = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 445.85, ALogP 3.87, HBA 6, HBD 2, PSA 106.69, QED 0.58
Compound (SMILES): Cc1cccc2c(=O)n(CC(=O)NC(C)(C)C)c(=O)n(CC3CC3)c12
InChIKey: IZNBQKXKGMKVAI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2 receptor (unknown origin) expressed in CHO cells co-expressing G-alpha16 incubated for 24 hrs by fluo-4 AM dye based whole-cell calcium mobilization assay
Measurement: EC50 = 308.8 nM (pChEMBL 6.510000228881836)
Descriptors: MW 343.43, ALogP 1.8, HBA 5, HBD 1, PSA 73.1, QED 0.92
Compound (SMILES): CCn1c2c(c(=O)[nH]c1=O)C(c1ccc(C)cc1)C1=C(CN(C)C1=O)N2
InChIKey: XBNYMTXJOBYHMR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BI-BODIPY binding to BRD4 bromodomain 1 (42 to 168 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence anisotropy assay
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 352.39, ALogP 1.15, HBA 5, HBD 2, PSA 87.2, QED 0.85
Compound (SMILES): COc1ccc(N2CCOCC2)c2sc(NC(=O)C3(C)CCC(C)(O)CC3)nc12
InChIKey: UJRKOSVHCNMAII-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in HEK293 cell membranes assessed as decrease in CGS-21680/forskolin-induced cAMP level pretreated for 15 mins followed by agonist addition for 30 mins and subsequent forskolin stimulation measured after 30 mins
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 419.55, ALogP 3.41, HBA 7, HBD 2, PSA 83.92, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1
InChIKey: OVPPVEJAESVMOD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 10 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 399.25, ALogP 2.48, HBA 4, HBD 1, PSA 97.54, QED 0.8
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc3ccccc3cc21
InChIKey: PEUQZFKZKXCLJF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-S-citalopram dissociation from SERT allosteric modulator site (S2) (unknown origin) expressed in African green monkey COS1 cell membranes by scintillation counting method
Measurement: EC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 349.45, ALogP 5.09, HBA 2, HBD 0, PSA 12.47, QED 0.64
Compound (SMILES): CCCCN1CCN(CCCN2C(=O)CCc3ccccc32)CC1
InChIKey: UTUFKUUIPTWXPH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes after 1 hr by scintillation counting method
Measurement: Ki = 3890.45 nM (pChEMBL 5.409999847412109)
Descriptors: MW 329.49, ALogP 2.77, HBA 3, HBD 0, PSA 26.79, QED 0.77
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c[nH]c3nccc(Cl)c23)c1
InChIKey: PUSDZKAAVHRBQB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R mutant cytoplasmic domain expressed in baculovirus expression system preincubated for 20 mins followed by addition of [33P]-ATP measured after 2 hrs by filter-binding method
Measurement: IC50 = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 297.75, ALogP 4.01, HBA 2, HBD 2, PSA 57.78, QED 0.72
Compound (SMILES): COCCn1c(CNc2cccc(C(=O)NCc3ccccc3)c2)nnc1-c1ccncc1
InChIKey: VPSTUMWWEPHXGY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK2 catalytic domain (1 to 553 residues) expressed in baculovirus expression system using STK 2-biotin as substrate measured after 60 mins by HTRF/TR-FRET assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 442.52, ALogP 3.53, HBA 7, HBD 2, PSA 93.96, QED 0.39
Compound (SMILES): Oc1ccc(/C=C/c2cc(Br)c(O)c(Br)c2)cc1
InChIKey: KGDYRCIWRHRFPK-OWOJBTEDSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in HEK293 cells assessed as induction of calcium influx at 30 uM after 6 mins by Fluo-4 dye-based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.04, ALogP 4.79, HBA 2, HBD 2, PSA 40.46, QED 0.75
Compound (SMILES): O=C(Nc1cc(Cn2c(=O)[nH]c(=O)c3ccccc32)ccc1Cl)[C@H]1CCNC1.O=C(O)C(F)(F)F
InChIKey: WAPTZTFNRHABDU-ZOWNYOTGSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP-1 expressed in Escherichia coli BL21 (DE3) using sheared DNA as substrate in presence of biotinylated NAD after 1 hr by ELISA
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 398.85, ALogP 1.94, HBA 5, HBD 3, PSA 95.99, QED 0.63
Compound (SMILES): CC(=O)Oc1ccc(/C(=C(\CCCO)c2ccccc2)c2ccc(OCCN(C)C)cc2)cc1
InChIKey: SJDZQIMTXCJIBA-ZQHSETAFSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P62509
Assay: Inverse agonist activity at GAL4-DNA binding domain-fused mouse ERRgamma ligand binding domain expressed in African green monkey CV1 cells assessed as decrease in receptor transcriptional activity after 45 hrs by luciferase reporter gene assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 459.59, ALogP 5.28, HBA 5, HBD 1, PSA 59, QED 0.24
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)cc1
InChIKey: IBJSBVHUFOBFRG-ZLZBJJAKSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of FAM-tagged p53-based PMDM6-F peptide binding to human recombinant His-tagged MDM2 (1 to 118 residues) after 30 mins by fluorescence polarization assay
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 617.53, ALogP 5.07, HBA 5, HBD 4, PSA 130.39, QED 0.33
Compound (SMILES): COc1ccccc1CN(C)CCCCCCOc1cc(O)c2c(=O)c3ccccc3sc2c1
InChIKey: PXWUNVDXJMATIX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 30 mins by fluorimetric method
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 477.63, ALogP 6.2, HBA 6, HBD 1, PSA 59, QED 0.21
Compound (SMILES): COc1cc(=O)n(C)nc1-c1cc(N)ccc1Oc1ccccc1
InChIKey: VEWIPHZDHIEXIH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human NCI-H1299 cells after 24 hrs by Bright-Glo luciferase reporter gene assay
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 323.35, ALogP 2.83, HBA 6, HBD 1, PSA 79.37, QED 0.75
Compound (SMILES): Cc1cccc(C(=O)NC(=S)Nc2sc3c(c2C(=O)O)CC(C)(C)OC3)c1
InChIKey: ASIHSMHHYKLLCA-UHFFFAOYSA-N
Target: Ras-related protein Rab-7a (SINGLE PROTEIN), Homo sapiens
UniProt: P51149
Assay: Displacement of BODIPY-GTP from nucleotide binding site of wild-type GST-tagged Rab7 GTPase (unknown origin) expressed in Escherichia coli BL21(DE3) in Mg buffer after 2 hrs by flow cytometry
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 404.51, ALogP 3.73, HBA 5, HBD 3, PSA 87.66, QED 0.68
Compound (SMILES): O=C(NCCc1c(F)cccc1F)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIKey: SMQQNPSFYBEVAN-ICSRJNTNSA-N
Target: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Bos taurus
UniProt: P28327
Assay: Inhibition of bovine GRK1 (1 to 535 residues) after 5 mins after 5 mins in presence of ATP by phosphorimaging assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 512.53, ALogP 4.58, HBA 5, HBD 2, PSA 68.82, QED 0.46
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C)[C@@H](C)O
InChIKey: BTRWVJAMZBJSOQ-JYGHTJCZSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 1015.32
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)ccc1N1CCCCC1)c1ccncc1
InChIKey: DWFGGOFPIISJIT-UHFFFAOYSA-N
Target: SRSF protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SB4
Assay: Inhibition of SRPK1 (unknown origin) using SRSF1 Arg-Ser (RS) peptide (NH2-RSPSYGRSRSRSRSRSRSRSRSNSRSRSY-OH) as substrate incubated for 10 mins in presence of ATP by Kinase-Glo assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 349.36, ALogP 4.34, HBA 3, HBD 1, PSA 45.23, QED 0.9
Compound (SMILES): CN(C)Cc1ccc2c(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c(Cl)ccc2c1
InChIKey: OQICVMYHDNIADM-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta1 (unknown origin) after 60 mins in presence of [gamma33P]ATP by scintillation proximity assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 443.93, ALogP 4.61, HBA 4, HBD 1, PSA 54.34, QED 0.47
Compound (SMILES): CN(C)c1cc2c(cc1N1C(=O)c3cccc4cccc(c34)C1=O)n(C)c(=O)n2C
InChIKey: NZCCNFWSBAAKSI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: Inhibition of human BRPF2 (563 to 688 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed by addition of C-terminal biotinylated synthetic K5,12 diacetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 400.44, ALogP 2.9, HBA 6, HBD 0, PSA 67.55, QED 0.49
Compound (SMILES): CC(C)(C)[C@H]1OCCC[C@@H]1CNc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl
InChIKey: MAOFMAFTHDKOCO-PXAZEXFGSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 inactivated state form expressed in HEK293 cells at -60 mV holding potential by by automated patch clamp electrophysiology assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 462.01, ALogP 4.99, HBA 6, HBD 2, PSA 80.32, QED 0.63
Compound (SMILES): COc1cccc(-c2nc(Nc3ccc(O)c([N+](=O)[O-])c3)c3cccnc3n2)c1
InChIKey: UPRWMHYZHYPOPM-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Activation of recombinant human ABCG2 ATPase activity expressed in baculovirus infected High five insect cell membranes after 20 mins by ascorbic acid ammonia molybdate reaction-based colorimetric method
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 389.37, ALogP 4.06, HBA 8, HBD 2, PSA 123.3, QED 0.3
Compound (SMILES): Cc1cc(N)nc2cc(CNCCc3ccc(C#N)cc3)ccc12
InChIKey: CNMLPDIDKJDXOA-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of recombinant human eNOS expressed in Escherichia coli using L-arginine as substrate after 30 secs by hemoglobin capture assay
Measurement: Ki = 5790 nM (pChEMBL 5.239999771118164)
Descriptors: MW 316.41, ALogP 3.33, HBA 4, HBD 2, PSA 74.73, QED 0.71
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1OCc1ccccc1Br
InChIKey: QSILTNPYMMSWTQ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human U2OS cells co-expressing Galpha16 assessed as calcium mobilization by Fluo-4 dye based FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 349.22, ALogP 4.35, HBA 2, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2ccc3c(c2)OCO3)c1
InChIKey: HLUHOLJVHDSVRY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Allosteric modulation of CB1 receptor in CD-1 mouse cerebellar membranes assessed as inhibition of CP55,940-induced [35S]GTPgammaS binding after 60 mins
Measurement: IC50 = 619 nM (pChEMBL 6.210000038146973)
Descriptors: MW 366.8, ALogP 5.38, HBA 3, HBD 2, PSA 59.59, QED 0.65
Compound (SMILES): NC(=O)c1cc(Cl)c2c(Cl)c(I)n(CCC3CCNCC3)c2n1
InChIKey: IMBMKCJXFZCZIB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 467.14, ALogP 3.44, HBA 4, HBD 2, PSA 72.94, QED 0.68
Compound (SMILES): CC(C)n1cc(-c2ccncc2)c2ccncc21
InChIKey: UIVOWAUHPLCYNK-UHFFFAOYSA-N
Target: Nuclear factor of activated T-cells, cytoplasmic 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95644
Assay: Induction of nuclear translocation of human GFP-tagged NFATc1 expressed in virus infected primary human skeletal muscle myoblasts after 3 hrs by DAPI staining based assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 237.31, ALogP 3.68, HBA 3, HBD 0, PSA 30.71, QED 0.68
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCN2CCOCC2)(c2ccc(F)cc2)OC1=O
InChIKey: USMSKUDZCFKKOS-URAOTHONSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human omental adipocytes using [3H]cortisone as substrate preincubated for 1 hr followed by substrate addition measured after 3 to 4 hrs by scintillation proximity assay
Measurement: IC50 = 48.7 nM (pChEMBL 7.309999942779541)
Descriptors: MW 524.58, ALogP 6.29, HBA 4, HBD 0, PSA 42.01, QED 0.36
Compound (SMILES): Fc1ccc2[nH]c([C@@H]3CCN(CC4NC=CN4)C3)nc2c1
InChIKey: FRIWTGPMPWVNBD-SNVBAGLBSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant MPO (unknown origin) assessed as reduction in LDL oxidation in presence of H2O2 and HCl after 5 mins by ELISA
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 287.34, ALogP 1.48, HBA 4, HBD 3, PSA 55.98, QED 0.8
Compound (SMILES): CNC(=O)Cn1cc2nccc(Nc3cc(-c4cc(C)ccc4F)ncc3C)c2n1
InChIKey: PQMZGBYPKGRJFN-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) expressed in SBE-bla HEK293T cells assessed as decrease in TGFbeta1-induced Smad2/3 phosphorylation by beta lactamase reporter gene assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 404.45, ALogP 3.74, HBA 6, HBD 2, PSA 84.73, QED 0.53
Compound (SMILES): CCN(Cc1ccccc1)Cc1ccc(/C=C2\Oc3cc(OC)c(OC)cc3C2=O)cc1O
InChIKey: GVWMAWFVTRKVMI-ZMFRSBBQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 35800 nM (pChEMBL 4.449999809265137)
Descriptors: MW 445.52, ALogP 5.05, HBA 6, HBD 1, PSA 68.23, QED 0.49
Compound (SMILES): CC(C)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
InChIKey: AGAFBFBLFFSDKG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Binding affinity to PARP2 in human Jurkat cell extract after 45 mins by mass spectrometric analysis
Measurement: IC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 304.36, ALogP 3.54, HBA 6, HBD 1, PSA 68, QED 0.63
Compound (SMILES): CCOC(=O)[C@@H]1C[C@H]1Cc1c(Br)c(Br)c(OC)c(OC)c1Br
InChIKey: HBSUSNOAQHGZPQ-JGVFFNPUSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 using para-nitrophenylacetate as substrate measured over 3 mins by UV-vis spectrophotometric method
Measurement: Ki = 7.62 nM (pChEMBL 8.119999885559082)
Descriptors: MW 501.01, ALogP 4.73, HBA 4, HBD 0, PSA 44.76, QED 0.42
Compound (SMILES): O=C(O)c1ccc(F)cc1CC[C@@H]1CCC[C@@H]1NC(=O)C1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIKey: SLRRNLDKKCNSSB-XDHUDOTRSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in human whole blood assessed as reduction in LPS-induced PGE2 production preincubated for 30 mins followed by LPS addition measured after 20 to 24 hrs by LC-MS analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 506.54, ALogP 5.68, HBA 3, HBD 2, PSA 69.64, QED 0.47
Compound (SMILES): C[C@@H](Oc1cc2c(cc1Cl)N(CCC(=O)O)C(=O)CO2)c1ccccn1.NC(CO)(CO)CO
InChIKey: NFWBNFYQBILOHG-RFVHGSKJSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of full length human KMO expressed in HEK293 cells using kynurenine as substrate measured after 20 hrs by LC-MS/MS analysis
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 376.8, ALogP 3.08, HBA 5, HBD 1, PSA 88.96, QED 0.83
Compound (SMILES): CCC(NC(=O)N1CC(=O)Nc2cccnc21)c1ccc(OC(F)(F)F)cc1
InChIKey: OZDUBIZEHLUYCU-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged PDE1A expressed in baculovirus infected fall armyworm Sf9 cells using [3H]cGMP as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by scintillation counting
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 394.35, ALogP 3.6, HBA 4, HBD 2, PSA 83.56, QED 0.83
Compound (SMILES): Cc1ncc2c(N[C@H]3c4ccc(F)c(O)c4C(C)(C)C[C@]3(O)C(F)(F)F)cc(F)cc2n1
InChIKey: DKRLPRIDPDZTJN-PZJWPPBQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human THP1 cells assessed as receptor-mediated anti-inflammatory activity by measuring inhibition of LPS-induced IL-8 production
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 453.41, ALogP 5.05, HBA 5, HBD 3, PSA 78.27, QED 0.47
Compound (SMILES): Cc1cc(NCCN(C)C)nc(NC2CCCCC2)n1
InChIKey: MMOXJTHENHXEFL-UHFFFAOYSA-N
Target: Dynamin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50570
Assay: Inhibition of dynamin 2 in human U2OS cells assessed as reduction in clathrin-mediated endocytosis by measuring transferrin-A594 uptake preincubated for 30 mins followed by Tfn-A594 addition for 8 mins by DAPI staining based HTS assay
Measurement: IC50 = 65900 nM (pChEMBL 4.179999828338623)
Descriptors: MW 277.42, ALogP 2.5, HBA 5, HBD 2, PSA 53.08, QED 0.84
Compound (SMILES): COc1cc(/C=C(\C(C)=O)C(=O)NCCCCNc2c3c(nc4ccccc24)CCCC3)ccc1O
InChIKey: OIAKAFSKWBYFMP-HAVVHWLPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 min interval for 3 mins by Ellmans method
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 487.6, ALogP 4.81, HBA 6, HBD 3, PSA 100.55, QED 0.16
Compound (SMILES): O=C(CC1(c2cccnc2)C2CC3CC1CC(C2)C3O)N1CC(O)C1
InChIKey: STQMBVQGLBSXAI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 1581 nM (pChEMBL 5.800000190734863)
Descriptors: MW 342.44, ALogP 1.34, HBA 4, HBD 2, PSA 73.66, QED 0.87
Compound (SMILES): COc1cc(Br)c(/C=C2\CN(C)CC(=C\c3nc(C)c(C)nc3C)/C2=N\O)cc1OC
InChIKey: DOULSNZNYVKSOU-QLCCHTHISA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) assembly preincubated with enzyme followed by GTP addition measured after 20 mins by spectrophotometric analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 487.4, ALogP 4.42, HBA 7, HBD 1, PSA 80.07, QED 0.51
Compound (SMILES): CCCc1c(C)c2cc3c(C)coc3cc2oc1=O
InChIKey: WYJIAHORHOZJHY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase X, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P30837
Assay: Inhibition of full length recombinant human ALDH1B1 expressed in Escherichia coli TunerDE3 assessed as reduction in dehydrogenase activity by measuring NAD(P)H level preincubated for 2 mins followed by addition of propionaldehyde as substrate in presence of NAD+ by spectrophotometric method
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 256.3, ALogP 4.11, HBA 3, HBD 0, PSA 43.35, QED 0.65
Compound (SMILES): COc1nn(C)cc1Nc1ncc(Cl)c(-c2c[nH]c3c(NC(=O)[C@@H](C)N4CCN(C)CC4)cccc23)n1
InChIKey: KVEJGMPRJMCUMB-OAHLLOKOSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of N-terminal GST fused recombinant JAK3 (781 to 1124 amino acids) (unknown origin) expressed in insect cells using ATP and peptide substrate (5FAM-GEEPLYWSFPAKKK-NH2
Measurement: IC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 524.03, ALogP 3.34, HBA 9, HBD 3, PSA 116.23, QED 0.34
Compound (SMILES): COc1ccc(Nc2ncncc2C(O)C2CCN(S(C)(=O)=O)CC2)cc1
InChIKey: RRYZDBBANIUPJD-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: P15539
Assay: Inhibition of mouse CYP11B2 expressed in HEK293 cells using deoxycorticosterone as substrate pretreated for 1 hr followed by substrate addition after 2 hrs by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.48, ALogP 1.93, HBA 7, HBD 2, PSA 104.65, QED 0.77
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: GVCUAKORFSYGBH-OWKUVMJRSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1028.31
Compound (SMILES): CC(C)N1CCN(CCCCCCOc2ccc3c(c2)NC(=O)CC3)CC1
InChIKey: QQWBCCDHFNBKRY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 373.54, ALogP 3.54, HBA 4, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2ccc(C(F)(F)F)c(Cl)c2)[C@@H]2[C@@H](N3CC[C@H](O)C3)CCC[C@@H]21
InChIKey: YHBAKZWRSAFSGD-LDBRAYGESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu-type opioid receptor in guinea pig brain membranes after 120 mins by solid scintillation counting
Measurement: Ki = 612 nM (pChEMBL 6.210000038146973)
Descriptors: MW 503.95, ALogP 3.17, HBA 5, HBD 1, PSA 73.32, QED 0.69
Compound (SMILES): Nc1nc(NC2CCCCC2)c2c(C(F)(F)F)c[nH]c2n1
InChIKey: MDHVQOJKWDXZIF-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant full length human IKKbeta expressed in baculovirus infected sf9 insect cells using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 299.3, ALogP 3.3, HBA 4, HBD 3, PSA 79.62, QED 0.79
Compound (SMILES): C[C@H](Nc1nc(N)nc(C(F)F)c1C#N)c1nc2c(F)cc(F)cc2c(=O)n1-c1cc[nH]n1
InChIKey: LVWNHXQQNCSYCR-ZETCQYMHSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human PI3K p110beta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 459.37, ALogP 2.74, HBA 9, HBD 3, PSA 151.19, QED 0.39
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(Cn2cc(-c3ccc(NC(=O)NCc4cccnc4)cc3)nn2)cc1
InChIKey: DQXRTBMMUDAJNA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 (1 to 482 residues) expressed in Baculovirus using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 518.58, ALogP 4.54, HBA 7, HBD 4, PSA 139.85, QED 0.22
Compound (SMILES): CC(C)OC(=O)CN1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]2[C@@H](N3CCCC3)CCC[C@@H]21
InChIKey: QEKBZXUBRBSQAQ-WRALFONMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at recombinant human kappa-type opioid receptor expressed in HEK293 cells after 30 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 496.48, ALogP 4.02, HBA 5, HBD 0, PSA 53.09, QED 0.56
Compound (SMILES): Cc1cc(NC2CCN(C(=O)CCNCC(=O)O)CC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1
InChIKey: AIETUBHCUYNJHA-UHFFFAOYSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: Inhibition of human liver microsomal CYP2E1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 613.81, ALogP 1.75, HBA 12, HBD 6, PSA 174.25, QED 0.13
Compound (SMILES): O=C(N[C@H]1CC[C@H](C(=O)O)CC1)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIKey: XIKFXEUSDBQREV-QUGLQKSYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of FAM-tagged p53-based PMDM6-F peptide binding to human recombinant His-tagged MDM2 (1 to 118 residues) after 30 mins by fluorescence polarization assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 588.51, ALogP 5.54, HBA 4, HBD 4, PSA 107.53, QED 0.38
Compound (SMILES): CC(C)=CCC/C(=C/CC/C(C)=C/CC/C(C)=C/CC1=CC(=O)C=C(C)C1=O)C(=O)O
InChIKey: IKUIJYZNRMQNBM-FWXQPYBBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 15 mins by spectrophotometric analysis
Measurement: IC50 = 69300 nM (pChEMBL 4.159999847412109)
Descriptors: MW 424.58, ALogP 6.61, HBA 3, HBD 1, PSA 71.44, QED 0.22
Compound (SMILES): CNC(=O)c1c[n+](Cc2ccccc2)ccc1CC1Cc2cc(OC)c(OC)cc2C1=O.[Br-]
InChIKey: FRZAJYHESYBYAU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's spectrophotometric method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 431.51, ALogP 3, HBA 4, HBD 1, PSA 68.51, QED 0.58
Compound (SMILES): Cc1nc(-c2cccc3ccccc23)sc1C(=O)N1CCN(C)CC1
InChIKey: VSAPOZMERHDMFC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5-HT2A receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.48, ALogP 3.66, HBA 4, HBD 0, PSA 36.44, QED 0.71
Compound (SMILES): Cc1cc(-c2ccc3ncc4nnn([C@@H](C)c5ccc(Cl)cc5)c4c3c2)ccn1
InChIKey: MZZYLOJGLZYTLZ-HNNXBMFYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human CLK1 expressed in insect cells using ERMRPRKRQGSVRRRV peptide as substrate after 40 mins in presence of [gamma-33P]-ATP by scintillation counting
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 399.89, ALogP 5.61, HBA 5, HBD 0, PSA 56.49, QED 0.4
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)CO)cc1OC2(C)C
InChIKey: SYZOQGGINYCNDW-HUUCEWRRSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cells by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 316.44, ALogP 4.27, HBA 3, HBD 2, PSA 49.69, QED 0.8
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2ccc(Cl)c(Cl)c2)NC(=O)c2cnn(C3CCOCC3)n2)CC1
InChIKey: JGZKGEKZSSLWMP-KRWDZBQOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human CatL using Cbz-Phe-Arg-AMC as substrate measured over 30 mins by fluorimetric method
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 477.35, ALogP 2.45, HBA 7, HBD 2, PSA 121.93, QED 0.63
Compound (SMILES): CN1CCN(C2(c3nc(-c4cnc(N)c(-n5nnc6ccccc65)n4)nn3C)CC2)CC1
InChIKey: MEYIWAAXYIHRFH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human His6-tagged PI3Kgamma (144 to 1102 residues) using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 431.51, ALogP 0.82, HBA 11, HBD 1, PSA 119.7, QED 0.5
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: OWWOIHXIUZIOGG-UTLBBGHISA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC3R LBD expressed in HEK293 cell membranes incubated for 16 to 23 hrs in dark by scintillation proximity assay
Measurement: Ki = 24547.09 nM (pChEMBL 4.610000133514404)
Descriptors: MW 1743.06
Compound (SMILES): Cn1c2ccc(C#N)cc2c2nc(SCC(=O)NC3CCCCC3)n(-c3ccccc3)c(=O)c21
InChIKey: FXDNNOFRYNLDIY-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Agonist activity at mouse TLR4 expressed in HEK293 blue cells assessed as induction of NF-kappaB activation-mediated SEAP production after 20 to 24 hrs by colorimetric assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.59, ALogP 4.29, HBA 7, HBD 1, PSA 92.71, QED 0.35
Compound (SMILES): COc1ccc(OCC2c3ccc(OC(C)C)cc3CCN2C(=O)c2cccc(I)c2)cc1
InChIKey: IKDSUVKDHKSQPB-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2C receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 557.43, ALogP 5.91, HBA 4, HBD 0, PSA 48, QED 0.34
Compound (SMILES): CCCC1=N[C@@H](CCCCN2C[C@H](Cc3ccccc3)N(CCC3CC4CCC3C4)C2=S)CN1
InChIKey: BHSQXIQZFCCWQV-CTEMSKPWSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Antagonist activity at human Gal4-fused DBD RORalpha LBD (Pro-211-end) expressed in TRex-CHOK1 cells after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 480.77, ALogP 5.67, HBA 3, HBD 1, PSA 30.87, QED 0.31
Compound (SMILES): CC(C)N1CCN(c2nc(-c3ccncn3)cc(=O)n2C)[C@H](C)C1
InChIKey: OBUNOMXJTPRCSU-CYBMUJFWSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 328.42, ALogP 1.16, HBA 7, HBD 0, PSA 67.15, QED 0.84
Compound (SMILES): Cc1cnc(-c2ccc([C@H](C)N3CC[C@](CC(C)(C)O)(c4ccccc4)OC3=O)cc2)cn1
InChIKey: ASZYIPMDLNCZHS-DCFHFQCYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human omental adipocytes using [3H]cortisone as substrate preincubated for 1 hr followed by substrate addition measured after 3 to 4 hrs by scintillation proximity assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 445.56, ALogP 5.41, HBA 5, HBD 1, PSA 75.55, QED 0.55
Compound (SMILES): Cc1cccc(/C=N/c2ccc(C3=NNC(=O)CO3)cc2)c1
InChIKey: RBOKPKGEUMGLQH-VCHYOVAHSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells assessed as reduction in H2O2 production using p-tyramine as substrate pretreated for 30 mins followed by substrate addition after 30 mins by Amplex red reagent based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.33, ALogP 2.55, HBA 4, HBD 1, PSA 63.05, QED 0.88
Compound (SMILES): Nc1onc(-c2csc(S(N)(=O)=O)c2)c1S(N)(=O)=O
InChIKey: GHNLDUJMNKEUDC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 assessed as reduction in enzyme-catalyzed hydration activity using CO2 as substrate preincubated for 15 mins followed substrate addition measured after 10 to 100 sec by phenol red dye based stopped flow assay
Measurement: Ki = 24.6 nM (pChEMBL 7.610000133514404)
Descriptors: MW 324.37, ALogP -0.72, HBA 8, HBD 3, PSA 172.37, QED 0.67