lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc(Nc2ccc(N3CC4CC(C3)N4)cn2)cc1
InChIKey: KVZLMYCVSMBZDU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in rat hippocampal membranes
Measurement: Ki = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 266.35, ALogP 2.38, HBA 4, HBD 2, PSA 40.19, QED 0.89
Compound (SMILES): OB1OCc2ccc(NC(=S)NCCc3ccccc3)cc21
InChIKey: GOIKEVPULLYJGZ-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida glabrata CBS 138
UniProt: Q6FTL6
Assay: Inhibition of Candida glabrata Nce103 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 312.2
Compound (SMILES): Cl.O=C(NCCNc1c2c(nc3ccccc13)CCCC2)c1cnc(Cl)c(Cl)c1
InChIKey: JSPYJGTZTKANQB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 10 mins by Ellman's method
Measurement: IC50 = 16.68 nM (pChEMBL 7.78000020980835)
Descriptors: MW 415.32, ALogP 4.66, HBA 4, HBD 2, PSA 66.91, QED 0.47
Compound (SMILES): Cl.Nc1ncnc2c1ncn2CCNCC/N=C/c1ccc(O)cc1O
InChIKey: OAMVBCLGYRGDKB-BTSUEJIHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE 1 (unknown origin) using 500 nM of Rh-EVNLDAEFK-Quencher as substrate after 1 hr by FRET assay
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 341.38, ALogP 0.53, HBA 9, HBD 4, PSA 134.47, QED 0.36
Compound (SMILES): CNc1nc(C)c2cc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4F)c3)cc(OC3CCOCC3)c2n1
InChIKey: IEDGFXCUFJCEAP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate by ADP-Glo assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 571.61, ALogP 4.69, HBA 9, HBD 2, PSA 124.56, QED 0.31
Compound (SMILES): CC(C)[C@@H](CF)NC(=O)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1C[C@H]21
InChIKey: NDHAQFJMKSZKCG-GMXVVIOVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at recombinant human CB1 receptor expressed in HEK293 cells assessed as increase in beta arrestin recruitment measured after 2 to 3 hrs by PathHunter assay
Measurement: EC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 345.38, ALogP 1.28, HBA 5, HBD 1, PSA 86.75, QED 0.65
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCC2(CCNCC2)C1
InChIKey: ZLXIWDALZHOVAF-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 (unknown origin) using fluorescently-labeled substrate measured every min for 1 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 671.76, ALogP 7.39, HBA 8, HBD 3, PSA 119.75, QED 0.17
Compound (SMILES): Cc1ccc(CNC(=O)c2cccc(C(C)Oc3ccnc(Nc4cnn(C)c4)c3)c2)cc1
InChIKey: VOUVHMKMTMUHHN-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human GST-tagged ALK expressed in baculovirus expression system by Z'LYTE assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 441.54, ALogP 4.94, HBA 6, HBD 2, PSA 81.07, QED 0.4
Compound (SMILES): C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)[C@@H](CN2[C@H](C)COC[C@H]2C)CN1
InChIKey: MEMYGHXOLCMPKL-PIXQIBFHSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of full length FLAG-tagged XIAP (unknown origin) interaction with full length untagged caspase-9 expressed in HEK293 cells after 2 hrs by immunoprecipitation assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 523.7, ALogP 3.21, HBA 6, HBD 1, PSA 60.94, QED 0.63
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(Nc3ccccc3-n3cccn3)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: XWFQQRHKIANCBB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged wild type EGFR expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 648.2 nM (pChEMBL 6.190000057220459)
Descriptors: MW 527.63, ALogP 4.28, HBA 10, HBD 3, PSA 112.47, QED 0.23
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2ccc(N3CC4CC(C3)N4)cn2)cc1
InChIKey: ZQHLHLOXNNOIQM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in rat hippocampal membranes
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 311.35, ALogP 2.28, HBA 6, HBD 2, PSA 83.33, QED 0.67
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2CC1C(=O)O
InChIKey: VUOZTGVYOFFWCN-BHWOMJMDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-diprenorphine from human DOR expressed in CHO cell membranes after 80 mins by scintillation counting analysis
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 340.38, ALogP 1.3, HBA 4, HBD 3, PSA 103.86, QED 0.78
Compound (SMILES): Nc1oncc1-n1cc(F)cn1
InChIKey: YCBKZPFCIBXKIG-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 assessed as decrease in conversion of L-tryptophan to N-formylkynurenine preincubated for 5 mins followed by 0.2 mM substrate addition measured after 15 mins by RapidFire mass spectrometry based fluorescence assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 168.13, ALogP 0.58, HBA 5, HBD 1, PSA 69.87, QED 0.68
Compound (SMILES): COc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)[O-])cc4O3)cc2)ccn1.[Na+]
InChIKey: JYSDRTUXWPNIMX-DSFUUQOESA-M
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 60 mins by HTRF assay
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 443.54, ALogP 6.04, HBA 4, HBD 1, PSA 68.65, QED 0.48
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(C)nn3C(C)C)c12
InChIKey: PKSNUBONOHTBKT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 445.53, ALogP 5.53, HBA 8, HBD 2, PSA 106.68, QED 0.37
Compound (SMILES): O=c1cc(OCCOc2ccccc2)ccn1-c1ccc(F)cc1
InChIKey: CPJCFTRBQVGKHQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as increase in glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured for 1.9 mins by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 325.34, ALogP 3.43, HBA 4, HBD 0, PSA 40.46, QED 0.65
Compound (SMILES): O=C(/C=C/c1cn(S(=O)(=O)c2cccc([N+](=O)[O-])c2)c2ccccc12)c1ccncc1
InChIKey: LTWRRSUBVIEMNB-CMDGGOBGSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 expressed in Escherichia coli BL21 D3 strain using p-nitrophenyl acetate as substrate by UV/visible spectrophotometry
Measurement: IC50 = 24320 nM (pChEMBL 4.610000133514404)
Descriptors: MW 433.45, ALogP 4.08, HBA 7, HBD 0, PSA 112.17, QED 0.2
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1Br
InChIKey: QKIXSEIIKHMOKR-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Binding affinity to recombinant human carbonic anhydrase 3 (4 to 260 residues) expressed in Escherichia coli BL21 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 414.12, ALogP 2.39, HBA 3, HBD 2, PSA 89.26, QED 0.73
Compound (SMILES): O=C1C=CC2(C=C1)C(c1ccccc1)=CC(=O)N2C(C(=O)NC1CCCCC1)c1ccc(Cl)cc1
InChIKey: VXBVYHBHIVARRK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human H3R expressed in HEK293 cells harboring glosensor-22F cAMP plasmid DNA assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated with cells followed by forskolin addition measured after 10 mins by luminescence assay
Measurement: EC50 = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 487, ALogP 5.19, HBA 3, HBD 1, PSA 66.48, QED 0.63
Compound (SMILES): CN1c2c(nn(-c3ccc(/C=N/NC(=S)Nc4cccc(F)c4)cc3)c2-c2ccccc2)-c2ccccc2S1(=O)=O
InChIKey: ICDOSOVXIHPLDS-BIZUNTBRSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB pre-incubated for 10 mins before p-tyramine substrate addition and measured after 10 mins by amplex red reagent-based microplate fluorescence reader analysis
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 582.69, ALogP 5.8, HBA 6, HBD 2, PSA 91.62, QED 0.15
Compound (SMILES): C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-n5cccn5)cc4c32)ccc1C
InChIKey: SVIHDEUPJUWZRH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK autophosphorylation at Y223 in anti-IgM stimulated human MOLM13 cells after 4 hrs by chemiluminescence assay
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 421.46, ALogP 4.16, HBA 6, HBD 1, PSA 81.81, QED 0.35
Compound (SMILES): Cc1ccc(COc2ccc(Br)cc2CNC(C)c2ccccc2)cc1
InChIKey: DSFJPOOMQRDPPS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cell membranes after 1 hr by microbeta TopCount analysis
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 410.36, ALogP 6.19, HBA 2, HBD 1, PSA 21.26, QED 0.5
Compound (SMILES): Cc1nnn2c1-c1ccc(C(=O)NC(c3ccccc3)c3ccccc3)cc1N(c1ccc(Cl)cc1)CC2
InChIKey: GPVRSQMGHNALCJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding Assay: BRD binding and inhibition was assessed by measuring the interaction of biotinylated acetyl-histone H4 peptide (Anaspec #64989) with the BRD target protein utilising AlphaScreen® technology (Perkin Elmer). In a white 384-well low volume plate (Greiner #784076), 100 nL of compound series in DMSO (0.5% final concentration) was added to the BRD target protein (80 nM final). After 30 min incubation at RT, H4 peptide was added to a final concentration of 2.5 nM. AlphaScreen streptavidin donor beads and AlphaScreen nickel chelate acceptor beads were added to a final concentration of 10 ug/mL each and allowed to incubate in a darkened environment for 1 h at RT. Plates were read on an EnVision plate reader (Perkin Elmer) and IC50's calculated using a four parameter non-linear curve fit.These conditions are identical for all BRDs screened except BRD2D2 which uses 160 nM protein and 1.25 nM peptide.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 520.04, ALogP 6.58, HBA 5, HBD 1, PSA 63.05, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(C(=O)c3cccs3)nn2)cc1
InChIKey: IFBXOAPCASONIE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 79.7 nM (pChEMBL 7.099999904632568)
Descriptors: MW 334.38, ALogP 1.21, HBA 7, HBD 1, PSA 107.94, QED 0.72
Compound (SMILES): O=C1C=C[C@]23C(c4ccccc4)=CC(=O)N2[C@H](c2ccc(C(F)(F)F)cc2)C(=O)N[C@@H]3C1
InChIKey: HWLBVPZMVBRPLK-KJXAQDMKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human H3R expressed in HEK293 cells harboring glosensor-22F cAMP plasmid DNA assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated with cells followed by forskolin addition measured after 10 mins by luminescence assay
Measurement: EC50 = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 438.41, ALogP 3.44, HBA 3, HBD 1, PSA 66.48, QED 0.78
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(=O)N[C@@H](C)c3n[nH]c(=O)o3)cc2OC(C)C)c(Cl)c1Cl
InChIKey: CLLQHUXAKYSVQC-JTQLQIEISA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase B preincubated for 10 mins followed by ATP addition measured after 30 mins by purine nucleoside phosphorylase enzyme coupled spectrophotometric method
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 482.32, ALogP 3.84, HBA 6, HBD 4, PSA 142.11, QED 0.4
Compound (SMILES): O=c1c2cc3ccccc3cc2nc2c3ccccc3nc(-c3ccccc3)n12
InChIKey: CJICZMGJYKAZJN-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to recombinant human KEAP1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) assessed as thermal stabilization by sypro orange dye based thermal shift assay
Measurement: EC50 <= 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 373.42, ALogP 5.22, HBA 4, HBD 0, PSA 47.26, QED 0.29
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc2c(c1)cc(C(=O)N1CCN(C)CC1)n2C)c1ccccc1
InChIKey: IKEZOXWDWFNINR-ZIADKAODSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of N-terminal GST tagged human PDGFRbeta (557 to 1106 end residues) cytoplasmic domain expressed in baculovirus expression system preincubated for 10 mins followed by fluorescein amidite-labelled peptide substrate addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 44.2 nM (pChEMBL 7.360000133514404)
Descriptors: MW 549.63, ALogP 4.29, HBA 7, HBD 2, PSA 95.91, QED 0.29
Compound (SMILES): Oc1ccc(-c2ncc(-c3ccc(Oc4ccc(-c5ccccc5)cc4)cc3)o2)cc1O
InChIKey: RUJXGXSPJWOQLR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant GST-tagged PTP1B catalytic domain (1 to 321 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using pNPP as substrate after 30 mins by spectrophotometer
Measurement: IC50 = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 421.45, ALogP 6.88, HBA 5, HBD 2, PSA 75.72, QED 0.3
Compound (SMILES): Nc1ncc2ccc(-c3ccc(NC(=O)C4(C(=O)Nc5ccc(OC(F)(F)F)cc5Br)CC4)cc3)cc2n1
InChIKey: GWOQAHMEAOMNTI-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2 (unknown origin) after 4 hrs by ADP-Glo luminescence assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 586.37, ALogP 5.9, HBA 6, HBD 3, PSA 119.23, QED 0.24
Compound (SMILES): Cc1cccc(C[n+]2ccc(Cn3c4c(c5ccccc53)CCCC4)cc2)c1.[Cl-]
InChIKey: BGZIIKQSIYZAMH-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by Ellman's method
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 367.52, ALogP 5.21, HBA 1, HBD 0, PSA 8.81, QED 0.44
Compound (SMILES): N=C(N)Nc1cccc(C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCc2cccc(-c3ccccc3)c2)c1
InChIKey: UQYFVSMGEHOGBU-QFIPXVFZSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of p53 from MDM2 in human U87MG cells incubated for 10 mins by sandwich ELISA method
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 516.56, ALogP 1.66, HBA 5, HBD 7, PSA 186.5, QED 0.15
Compound (SMILES): Clc1ccccc1-c1nc2c(NCC3CCCCC3)ncnc2o1
InChIKey: JNXGEBLZYYZZDI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human CB2 expressed in CHO cells after 90 mins by TopCount scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 342.83, ALogP 4.93, HBA 5, HBD 1, PSA 63.84, QED 0.73
Compound (SMILES): Cl.O=C(O)CNC(=O)c1c(O)cc(CCc2ccccc2)n2ncnc12
InChIKey: BPZAJOSLAXGKFI-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 in human Hep3B cells assessed as increase in EPO release after 24 hrs by ELISA
Measurement: EC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 340.34, ALogP 1.03, HBA 6, HBD 3, PSA 116.82, QED 0.62
Compound (SMILES): CN(CCNC(=O)c1cccc(Cl)c1Cl)Cc1ccccc1
InChIKey: SWNXWKRVLJIJAQ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-DTG from S2R in human Jurkat cell membranes after 1 hr in presence of (+)-pentazocine by liquid scintillation counting
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 337.25, ALogP 3.86, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=[N+]([O-])c1ccc2nc(-c3cccc(C(F)(F)F)c3)nc(Nc3ccc(O)c([N+](=O)[O-])c3)c2c1
InChIKey: FSNCBCISRCCRAI-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells overexpressing BCRP assessed as enhancement of SN-38-induced cytotoxicity incubated for 72 hrs by MTT assay
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 471.35, ALogP 5.58, HBA 8, HBD 2, PSA 144.32, QED 0.22
Compound (SMILES): NS(=O)(=O)NC1(CCNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)CC1
InChIKey: OFGDXEJQGRTMOP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 assessed as reduction in kynurenine production
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 478.3, ALogP 1.35, HBA 8, HBD 5, PSA 167.76, QED 0.16
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(S(=O)(=O)NC)cc3)nc2N1C1CCCC1
InChIKey: PRMNYSLMFFRETJ-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition human recombinant full length His-tagged Plk1 expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 16.05 nM (pChEMBL 7.789999961853027)
Descriptors: MW 444.56, ALogP 2.63, HBA 7, HBD 2, PSA 107.53, QED 0.71
Compound (SMILES): Cl.N[C@@H]1[C@H]2Cc3cc(-c4ccccc4)ccc3[C@@H]12
InChIKey: WYJKOARGQYTLCZ-FUQNERGOSA-N
Target: Lysine-specific histone demethylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB78
Assay: Inhibition of human full length LSD2 using biotin-labeled H3K4me2 (1 to 24 residues) as substrate after 1 hr by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 221.3, ALogP 2.95, HBA 1, HBD 1, PSA 26.02, QED 0.79
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)cc(-c3ccc(-c4ccccc4)o3)nc2cc1OCCCN1CCCC1
InChIKey: RYMHIXZCYXVNES-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human DNMT1 using polydeoxyinosine polydeoxycytosine DNA as substrate after 15 mins in presence of SAM by TR-FRET assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 540.71, ALogP 6.54, HBA 7, HBD 1, PSA 63, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C(\CS(=O)(=O)c2ccccc2)c2ccc3ccccc3c2)cc1
InChIKey: IRKJYNCRNKTWOB-SOYKGTTHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow assay
Measurement: Ki = 2847.2 nM (pChEMBL 5.550000190734863)
Descriptors: MW 479.58, ALogP 3.78, HBA 6, HBD 2, PSA 118.69, QED 0.31
Compound (SMILES): Cc1noc(CNC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(-c4ccno4)cc3)c2)n1
InChIKey: LNPZWSMIUHIJDV-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK2 expressed in HEK293 cells after 20 mins by Thallos-AM dye based fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 453.48, ALogP 3.07, HBA 8, HBD 2, PSA 140.22, QED 0.43
Compound (SMILES): CC(C)CCN(CCCCCCC(=O)NO)c1ncc(C(=O)NCc2cccnc2)s1
InChIKey: YFXPKBUKGOKOOH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length human C-terminal His/flag-tagged HDAC1 expressed in baculovirus infected Sf9 insect cells after 30 mins by fluorescence assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 447.61, ALogP 3.78, HBA 7, HBD 3, PSA 107.45, QED 0.23
Compound (SMILES): Cc1nc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3C(C)C)n2)ccc1-c1ccnc(C(F)(F)F)c1
InChIKey: KADCESULLLZFQS-HNAYVOBHSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as substrate by LC-MS/MS analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 486.5, ALogP 5.42, HBA 7, HBD 1, PSA 93.13, QED 0.5
Compound (SMILES): c1ccc(Nc2ccc(N3CC4CC(C3)N4)nn2)cc1
InChIKey: YPRSUSQSHFJWRX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in rat hippocampal membranes
Measurement: Ki = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 267.34, ALogP 1.77, HBA 5, HBD 2, PSA 53.08, QED 0.89
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(-c3nnn[nH]3)cc2)cc1
InChIKey: VOZGIZPDTNMMPY-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Desensitization of GPR35 in human HT-29 cells assessed as inhibition of zaprinast-induced dynamic mass redistribution pretreated for 1 hr followed by zaprinast stimulation
Measurement: IC50 = 8360 nM (pChEMBL 5.079999923706055)
Descriptors: MW 295.3, ALogP 2.13, HBA 5, HBD 2, PSA 92.79, QED 0.77
Compound (SMILES): CC1(c2ccc(Cl)cc2)NC(=O)N(CC(O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1=O.Cl
InChIKey: WJPMIUWNSBWOKX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1AR expressed in HEK293 cell membranes after 1 hr by Microbeta scintillation counting method
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 533.07, ALogP 3.88, HBA 5, HBD 2, PSA 76.12, QED 0.43
Compound (SMILES): COc1ccc(C(C)(C)C)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H]2Cc3ccccc3O2)[C@H]1c1ccccc1
InChIKey: APFXNTAZNHEQJB-XDIGFQIYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at HRP-fused CFTR F508del mutant (unknown origin) expressed in human CFBE41o cells assessed as increase in matured protein levels at cell surface after 18 to 24 hrs by luminescence assay
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 584.76, ALogP 6.15, HBA 5, HBD 2, PSA 88.1, QED 0.35
Compound (SMILES): Cc1ncc(C)n2nc(-c3ccc4nc(-c5cccc(Br)c5)[nH]c4c3)nc12
InChIKey: YJWRJZCSMZQKDF-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of Ca2+/calmodulin-induced recombinant human full length N-terminal GST-tagged PDE9A2 expressed in baculovirus infected Sf9 cells using cGMP as substrate pretreated for 10 mins followed by substrate addition and measured after 60 mins by kinase-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.29, ALogP 4.71, HBA 5, HBD 1, PSA 71.76, QED 0.45
Compound (SMILES): O=C(Nc1nc(-c2cccc(Cl)c2)cs1)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChIKey: UFDJCMXGDNJFAY-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508-del mutant (unknown origin) expressed in human CFBE41o cells harboring HS-YFP preincubated for 24 hrs followed by forskolin/genistein stimulation for 30 mins by fluorescence assay
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 434.85, ALogP 5.46, HBA 5, HBD 1, PSA 60.45, QED 0.59
Compound (SMILES): O=C(O)C[C@@H](Cc1ccccc1)C(=O)N(c1nc(-c2ccccc2Cl)cs1)C1CC1
InChIKey: NULLUWBNCBXYLI-MRXNPFEDSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VCK6
Assay: Agonist activity at mouse FFA2R expressed in CHOK1 cells assessed as induction of GTPgamma35S binding preincubated for 15 mins followed by GTPgamma35S addition measured after 2.5 hrs by SPA method
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 440.95, ALogP 5.29, HBA 4, HBD 1, PSA 70.5, QED 0.52
Compound (SMILES): O=C(NCc1ccco1)Nc1ccc2c(c1)B(O)OC2
InChIKey: JEIXZQRGIFIADK-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida glabrata CBS 138
UniProt: Q6FTL6
Assay: Inhibition of Candida glabrata Nce103 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 272.07
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)cc(C(F)(F)F)nc2cc1OCCCN1CCCC1
InChIKey: UXDIXDDGEATWIR-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human DNMT1 using polydeoxyinosine polydeoxycytosine DNA as substrate after 15 mins in presence of SAM by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.55, ALogP 4.63, HBA 6, HBD 1, PSA 49.86, QED 0.57
Compound (SMILES): CC1=C[C@@H](/C=C(\Cl)c2ccc(C(=O)O)cc2)[C@]2(C(=O)O)C=C[C@@H](CCn3cc(Cc4ccccc4)nn3)C[C@@H]2C1
InChIKey: KGKLWZOGMACFGB-CPJZKXKRSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 homolog (SINGLE PROTEIN), Mus musculus
UniProt: P97287
Assay: Inhibition of FITC-Ahx-Bid-OH binding to mouse DN150/DC25 Mcl-1 after 2 hrs by fluorescent polarization assay
Measurement: Ki = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 558.08, ALogP 6.47, HBA 5, HBD 2, PSA 105.31, QED 0.29
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(O)c3ccccc23)cc1
InChIKey: KZYVUYRZKKNESR-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of KAT2B catalytic domain (492 to 658 residues) (unknown origin) using H-ARTKQTARKSTGGKAPRKQL-OH as substrate after 5 mins in presence of Ac-CoA by fluorescence assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 313.38, ALogP 3.65, HBA 3, HBD 2, PSA 66.4, QED 0.73
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2ccc([Se]Cc3ccc(S(N)(=O)=O)cc3)cc2)c1
InChIKey: ZUBCUKUTQSYDML-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 488.47
Compound (SMILES): N#Cc1ccc(-c2nc(Nc3cc(C4CC4)[nH]n3)c3ccccc3n2)cc1
InChIKey: UHNFOKVJWUABIX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3beta (unknown origin) using HSSPHQ(Sp)EDEEE as substrate by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 352.4, ALogP 4.51, HBA 5, HBD 2, PSA 90.28, QED 0.56
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)ccc3cnc4ccc(-c5ccc(N)nc5)cc4c32)c1
InChIKey: JGLBGBDMKMGQFA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant GST-tagged human JAK3 expressed in baculovirus expression system using poly (4:1 Glu, Tyr) as substrate preincubated for 1 hr followed by substrate addition measured after 1 hr by ADP-glo assay
Measurement: IC50 = 654 nM (pChEMBL 6.179999828338623)
Descriptors: MW 433.47, ALogP 4.31, HBA 6, HBD 2, PSA 102.9, QED 0.32
Compound (SMILES): Cc1nnn2c1-c1ccc(C(=O)O)cc1N(c1ccc(Cl)cc1)CC2
InChIKey: QXUMXOZTPSIGSM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of human His-tagged Brd2 bromodomain 2 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 354.8, ALogP 3.76, HBA 5, HBD 1, PSA 71.25, QED 0.76
Compound (SMILES): COc1cccc(-c2nc(Nc3ccc([N+](=O)[O-])cc3)c3ccccc3n2)c1
InChIKey: MNKKGEXYUHWXJH-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured at 60 secs interval up to 120 mins by fluorescence assay
Measurement: IC50 = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 372.38, ALogP 4.96, HBA 6, HBD 1, PSA 90.18, QED 0.39
Compound (SMILES): COc1ccc(Nc2nc(Cl)nc(Nc3cccc(C(F)(F)F)c3)n2)cc1
InChIKey: WEEBHADDNRNTDF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by spectroscopy based Ellman's method
Measurement: IC50 = 591 nM (pChEMBL 6.230000019073486)
Descriptors: MW 395.77, ALogP 5.04, HBA 6, HBD 2, PSA 71.96, QED 0.63
Compound (SMILES): CC[C@]1(CC(=O)O)CCc2cc(-c3ccc(NC(=O)Nc4ccc(Cl)cc4)cc3)ccc2C1=O
InChIKey: NRRQQQHLUUOBET-HHHXNRCGSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERM3
Assay: Inhibition of recombinant rat DGAT1 expressed in baculovirus infected Sf9 insect microsomal membranes using C10-DAG and [3H]-labelled decanoyl-CoA as substrates pretreated for 30 mins in presence of C10-DAG followed by [3H]-labelled decanoyl-CoA addition measured after 60 mins by microbeta counting method
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 476.96, ALogP 6.65, HBA 3, HBD 3, PSA 95.5, QED 0.37
Compound (SMILES): C/C(=N/Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)C1CCCCC1
InChIKey: QKYOLGDLCYJBSS-UNOMPAQXSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 344.44, ALogP 5.09, HBA 6, HBD 1, PSA 80.42, QED 0.47
Compound (SMILES): CN1CCN(c2ccc3c(c2)CN(C(=O)OCc2ccccc2)CCC3)CC1
InChIKey: LIJWSZNFGYHJFQ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-ditolylguanidine from sigma2 receptor in rat PC12 cells by microbeta scintillation counting method
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 379.5, ALogP 3.52, HBA 4, HBD 0, PSA 36.02, QED 0.82
Compound (SMILES): Cc1oc2c(c1C(=O)OCCOCCO)C(=O)c1ncccc1C2=O
InChIKey: AKPPHNNRSIFOHY-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of human TDP2 expressed in TDP2 deficient chicken DT40 whole cell extracts using TY19 DNA as substrate after 15 mins by by PAGE analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 345.31, ALogP 0.92, HBA 8, HBD 1, PSA 115.93, QED 0.52
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1c(O)nnn1Cc1ccccc1
InChIKey: UHUYUGANTDDPEB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of AKR1C2 (unknown origin) using S-tetralol as substrate by by fluorimtery
Measurement: IC50 = 62940 nM (pChEMBL 4.199999809265137)
Descriptors: MW 362.31, ALogP 3.3, HBA 5, HBD 2, PSA 80.04, QED 0.75
Compound (SMILES): COc1ccccc1-c1nc2ccc(-c3nc4c(C)ncc(C)n4n3)cc2[nH]1
InChIKey: CYZRRJJJSPMKOX-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of Ca2+/calmodulin-induced recombinant human full length N-terminal GST-tagged PDE9A2 expressed in baculovirus infected Sf9 cells using cGMP as substrate pretreated for 10 mins followed by substrate addition and measured after 60 mins by kinase-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.42, ALogP 3.96, HBA 6, HBD 1, PSA 80.99, QED 0.52
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(C(=O)N[C@H]3CCCc4ccccc43)cc2)cc1
InChIKey: NSPKUWYYMSXUEV-LSYYVWMOSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 467.57, ALogP 5.65, HBA 3, HBD 2, PSA 75.63, QED 0.42
Compound (SMILES): Cc1ccc(Cn2cncc2-c2cc3cc(Br)ccc3[nH]2)cc1
InChIKey: ZOMCMUMSBIBMQH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate after 1 hr
Measurement: IC50 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 366.26, ALogP 5.15, HBA 2, HBD 1, PSA 33.61, QED 0.53
Compound (SMILES): CN(CCNC(=O)c1ccc([N+](=O)[O-])cc1)Cc1ccccc1
InChIKey: SKTMHNRJFMSGMD-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-DTG from S2R in human Jurkat cell membranes after 1 hr in presence of (+)-pentazocine by liquid scintillation counting
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 313.36, ALogP 2.46, HBA 4, HBD 1, PSA 75.48, QED 0.63
Compound (SMILES): N/C(=N\S(=O)(=O)c1ccccc1SCc1ccccc1)NNc1nc(Cl)nc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: LDYWBDMAXIHBHI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydration assay
Measurement: Ki = 31.1 nM (pChEMBL 7.510000228881836)
Descriptors: MW 620.14, ALogP 2.83, HBA 10, HBD 5, PSA 207.44, QED 0.08
Compound (SMILES): Oc1cccc(Cn2cncc2-c2cc3cc(Br)ccc3[nH]2)c1
InChIKey: FPUYNFZIGIXUCA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate after 1 hr
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 368.23, ALogP 4.55, HBA 3, HBD 2, PSA 53.84, QED 0.56
Compound (SMILES): Nc1oncc1C1CCCC1
InChIKey: AQZORCMCPVUKIU-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 assessed as decrease in conversion of L-tryptophan to N-formylkynurenine preincubated for 5 mins followed by 0.2 mM substrate addition measured after 15 mins by RapidFire mass spectrometry based fluorescence assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 152.2, ALogP 1.91, HBA 3, HBD 1, PSA 52.05, QED 0.67
Compound (SMILES): COc1cc(-c2ccc(C3CCc4ccc([C@@H](CC(=O)O)C5CC5)cc4O3)cc2)ccn1
InChIKey: LCQOWCAZZNXQCC-UXMRNZNESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 60 mins by HTRF assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 429.52, ALogP 5.79, HBA 4, HBD 1, PSA 68.65, QED 0.51
Compound (SMILES): Cn1c(COc2cccc(C(=O)O)c2)nc2cnc(Oc3ccc4c(c3)CCC4)cc21
InChIKey: ZMUIWKSDUAMTTO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARalpha LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.45, ALogP 4.53, HBA 6, HBD 1, PSA 86.47, QED 0.5
Compound (SMILES): O=C1NC(SCc2ccccc2)=N/C1=C\c1cccc(OCc2ccc(Cl)cc2)c1
InChIKey: GGEPANYEGFGAAU-HMAPJEAMSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at recombinant human GPR18 expressed in CHO cells assessed as increase in beta-arrestin recruitment incubated for 60 mins measured for 1 sec by luminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.95, ALogP 5.68, HBA 4, HBD 1, PSA 50.69, QED 0.51
Compound (SMILES): CCOC(=O)c1cn(C)c(=O)cc1Cl
InChIKey: WGSWOEOJYNQPRP-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF8
Assay: Binding affinity to human BAZ2B (S2054 to S2168 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 215.64, ALogP 1.22, HBA 4, HBD 0, PSA 48.3, QED 0.7
Compound (SMILES): Cn1cnc(S(=O)(=O)N2C[C@H](Nc3cc(C(F)(F)F)ccn3)[C@@H](c3ccc(F)cc3)C2)c1
InChIKey: XGRLAWUVJPITTM-SJORKVTESA-N
Target: Alpha-1,3-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P26572
Assay: Radioligand Binding Assay: Radioligand binding assays using recombinant CHO cell membranes expressing human GlyT1: Radioligand binding to human GlyT1c transporter-expressing membranes was determined as described in Mezler et al., Molecular Pharmacology 74:1705-1715, 2008.
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 469.46, ALogP 3.24, HBA 6, HBD 1, PSA 80.12, QED 0.58
Compound (SMILES): COCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl
InChIKey: WVMBHAOCSXODMK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant full-length human carbonic anhydrase 2 expressed in Escherichia coli in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 62.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 327.19, ALogP 1.02, HBA 4, HBD 2, PSA 98.49, QED 0.79
Compound (SMILES): C#CCO[C@H](C(=O)O)[C@H](N)C(=O)O
InChIKey: HCNYCPKRZDPBQG-WHFBIAKZSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibition of human EAAT1 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 187.15, ALogP -1.5, HBA 4, HBD 3, PSA 109.85, QED 0.45
Compound (SMILES): CC(=O)N1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)C[C@@H]1Cc1ccccc1
InChIKey: YHSOVHWCSACWJK-SFHVURJKSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human membrane-anchored carbonic anhydrase 4 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 66.8 nM (pChEMBL 7.170000076293945)
Descriptors: MW 401.49, ALogP 1.25, HBA 4, HBD 1, PSA 100.78, QED 0.83
Compound (SMILES): O=c1cc(-c2ccccc2)[nH]c2nc(SCc3nc4ccccc4[nH]3)nn12
InChIKey: KDTKXHZGLKGSRG-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human SW620/Ad300 cells assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 20 uM after 72 hrs by MTT assay (Rvb = 3.39 +/- 0.84 microM)
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 374.43, ALogP 3.25, HBA 6, HBD 2, PSA 91.73, QED 0.47
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc4[nH]cc(-c5cc(O)cc(NS(C)(=O)=O)c5)c34)n(-c3ccccc3)c(=O)c12
InChIKey: AYLIBFXIKSYUIG-KRWDZBQOSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human N-terminal His6-tagged full length p110alpha/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 570.64, ALogP 3.98, HBA 10, HBD 4, PSA 159.3, QED 0.22
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cccnc3OCc3ccc(C#N)cc3)cs2)cc1
InChIKey: SJMLJHQZHJCSFY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at biotinylated HN-Avi-MBP-TCS-human RORgammat (258 to 518 residues) assessed as inhibition of biotinylated SRC-1 peptide NCOA1 (677 to 700 residues) recruitment incubated with coactivator peptide 15 mins before enzyme addition and further incubated for 1 hr by HTRF-FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 517.63, ALogP 5.24, HBA 7, HBD 1, PSA 109.15, QED 0.33
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCCCC3)cc2F)c1.O=CO
InChIKey: RZGSZYZCGOXUOP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of GST-tagged PI3Kdelta PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 541.65, ALogP 3.91, HBA 8, HBD 1, PSA 96.89, QED 0.46
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccc(CC4CCCCC4)c(C#N)c3)c(C(F)(F)F)c2)cc1
InChIKey: WSGSDRXCOFGDEP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at biotinylated RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-biphenyl]-4-yl)methyl)benzenesulfonamide-induced co-activator SRC1 peptide recruitment after 1 hr by dual FRET based LANCE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 568.66, ALogP 7.34, HBA 4, HBD 1, PSA 87.03, QED 0.31
Compound (SMILES): C[C@@H](C(=O)Nc1ccc(C(=O)Nc2ccc(F)cc2N)cc1)c1ccccc1
InChIKey: SCZTZKHHRWDIJY-CQSZACIVSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 377.42, ALogP 4.4, HBA 3, HBD 3, PSA 84.22, QED 0.58
Compound (SMILES): Cc1cnc(Nc2cc(N3C[C@@H]4C[C@H]3CN4C)cc(S(C)(=O)=O)c2)nc1Nc1cccc(CO)c1
InChIKey: KUZUPVUVVWWZFK-VXKWHMMOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (831 to 1132 residues) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate after 10 mins by caliper assay
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 494.62, ALogP 3.06, HBA 9, HBD 3, PSA 110.69, QED 0.46
Compound (SMILES): Cc1ccc(CNC(=O)c2cccc(C(C)Oc3cccnc3Nc3cnn(CC(C)(C)O)c3)c2)cc1
InChIKey: UDVVIOLBGGQWRQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of recombinant human GST-tagged ROS1 expressed in baculovirus expression system by Z'LYTE assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 499.62, ALogP 5.17, HBA 7, HBD 3, PSA 101.3, QED 0.28
Compound (SMILES): Cc1ccc(NC(=S)N/N=C/c2ccc(-n3nc4c(c3C)N(C)S(=O)(=O)c3ccccc3-4)cc2)c(C)c1
InChIKey: LBLJTPJLPKXQTF-LQKURTRISA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB pre-incubated for 10 mins before p-tyramine substrate addition and measured after 10 mins by amplex red reagent-based microplate fluorescence reader analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 530.68, ALogP 4.92, HBA 6, HBD 2, PSA 91.62, QED 0.22
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2cccc(COc3cccc(NC(=O)C4CCCN4C(=O)OC(C)(C)C)c3)c2)n1
InChIKey: IXDQYYGWDKFORP-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant His-tagged SIRT2 (56 to 356 residues) (unknown origin) expressed in Escherichia coli Transetta(DE3) using AcIQF as substrate preincubated for 30 mins followed by substrate and NAD+ addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 591.73, ALogP 5.74, HBA 8, HBD 2, PSA 122.75, QED 0.24
Compound (SMILES): O=c1[nH]c2c(c(=O)n1O)C1CCCC1S2
InChIKey: HRMQTAAOXHNQAX-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Inhibition of polymerase activity of recombinant HIV1 reverse polymerase assessed as reduction in extension of an 18 nucleotide DNA primer using template/primer and dNTPs incubated for 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 226.26, ALogP 0.52, HBA 5, HBD 2, PSA 75.09, QED 0.5
Compound (SMILES): O=C(Nc1cccc(-c2ccc3c(=O)[nH]cnc3c2)c1)Nc1cccc(C(F)(F)F)c1
InChIKey: PVDAPPDAOSGYOY-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 (unknown origin) after 4 hrs by ADP-Glo luminescence assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 424.38, ALogP 5.25, HBA 3, HBD 3, PSA 86.88, QED 0.42
Compound (SMILES): Cc1nnn2c1-c1ccccc1N(Cc1ccccc1)CC2
InChIKey: XKWOLCQKCURZAH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of human His-tagged Brd2 bromodomain 2 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
Measurement: IC50 > 999 nM (pChEMBL 6)
Descriptors: MW 290.37, ALogP 3.27, HBA 4, HBD 0, PSA 33.95, QED 0.73
Compound (SMILES): COc1ccc(/C=N/NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2Cc2ccccc2)cc1
InChIKey: XUGOTIGSHVDDLC-MFKUBSTISA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of MAO-B inhibitor deprenyl by Amplex red dye-based fluorescence assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 463.52, ALogP 3.28, HBA 6, HBD 2, PSA 108.3, QED 0.43
Compound (SMILES): C=C(C)C(O)CC/C(C)=C/Cc1c(O)cc2c(c1O)C(=O)C[C@@H](c1cc(O)c(OC)c(O)c1)O2
InChIKey: JJARSASYHUWLHQ-YDRIMULJSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Noncompetitive inhibition of human neutrophil elastase using varying levels of MeOSuc-AAPV-pNA as substrate measured after 30 mins by double-reciprocal Lineweaver-Burk plot analysis
Measurement: Ki = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 470.52, ALogP 4.43, HBA 8, HBD 5, PSA 136.68, QED 0.36
Compound (SMILES): c1ccc2c(c1)CN[C@@H](CN(CCCN1CCNCC1)[C@H]1CCCc3cccnc31)C2
InChIKey: SPZGRPOIKPGRQR-RPBOFIJWSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in insect cell microsomes using AMMC as substrate pretreated for 30 mins followed by NADPH addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 419.62, ALogP 2.77, HBA 5, HBD 2, PSA 43.43, QED 0.72