lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)Nc1cccc(-c2ccc(NC(=O)Nc3cccc(C(C)C)c3)cc2)n1
InChIKey: DYMJWJDJSBQQRF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using Poly E4Y1 substrate after 1 hr by ADP-Glo assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 400.48, ALogP 5.64, HBA 3, HBD 3, PSA 83.12, QED 0.47
Compound (SMILES): COC(=O)c1cc2c(NC(=O)C34CC5CC(CC(C5)C3)C4)cccc2n(Cc2ccc([N+](=O)[O-])cc2)c1=O
InChIKey: CGRGABRGXRDFAH-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced EtBr uptake after 2 hrs by fluorescence assay relative to control
Measurement: IC50 = 809 nM (pChEMBL 6.090000152587891)
Descriptors: MW 515.57, ALogP 4.9, HBA 7, HBD 1, PSA 120.54, QED 0.28
Compound (SMILES): COc1cc2nc(/C=C/c3cccc(F)c3)nc(N3CCC(CCNS(N)(=O)=O)CC3)c2cc1OC
InChIKey: QKINSRUBGYPCOM-VOTSOKGWSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human GFP-fused NPP1 expressed in COS7 cells using pnp-TMP as substrate after 60 mins
Measurement: Ki = 3583 nM (pChEMBL 5.449999809265137)
Descriptors: MW 515.61, ALogP 3.36, HBA 7, HBD 2, PSA 119.67, QED 0.45
Compound (SMILES): COc1cc2ncc(-c3ccc4[nH]ncc4c3)n2cc1S(=O)(=O)C(C)(C)C
InChIKey: WGJGVTJTCKJSCU-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length RIPK2 (unknown origin) pretreated for 30 mins followed by ATP addition measured after 2 hrs by ADP-d2 tracer based fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 384.46, ALogP 3.46, HBA 6, HBD 1, PSA 89.35, QED 0.58
Compound (SMILES): CN(C)CCC(=O)N[C@H]1c2ccccc2C[C@@H]1NC(=O)c1cc2cc(F)c(F)cc2[nH]1
InChIKey: IJOSYADMFNZQEX-UGKGYDQZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of human [125I]-ghrelin from GHS-R1a (unknown origin) expressed in HEK293 cell membranes after 1 hr by radioligand binding assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 426.47, ALogP 2.91, HBA 3, HBD 3, PSA 77.23, QED 0.57
Compound (SMILES): CO[C@@H]1Cc2ccccc2C2(CCC(NCc3ccc(C)cc3C)CC2)O1
InChIKey: VZUSSQMIRYIEKX-GXBCDIMNSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 736 nM (pChEMBL 6.130000114440918)
Descriptors: MW 365.52, ALogP 4.78, HBA 3, HBD 1, PSA 30.49, QED 0.85
Compound (SMILES): O=C(O)c1ccc(-c2csc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)n2)cc1
InChIKey: PBQFDJQMLXIHKW-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 408.44, ALogP 3.91, HBA 6, HBD 2, PSA 97.75, QED 0.66
Compound (SMILES): CCC1(OC(=O)N2CC3COCC(C2)C3Oc2ncnc(Nc3ccc(C#N)cc3F)c2F)CC1
InChIKey: PSEDLDJPUVNLMD-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as increase in cAMP level after 30 mins by LANCE assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 485.49, ALogP 3.77, HBA 8, HBD 1, PSA 109.6, QED 0.66
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: ZYYOWOHGTDWIPC-FKRLEHQTSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at human NMUR2 expressed in HEK293 cells assessed as induction of IP3 levels using myo-[2-3H(N)]-inositol after 60 mins by SPA-based topcount assay
Measurement: EC50 = 1286 nM (pChEMBL 5.889999866485596)
Descriptors: MW 1155.37
Compound (SMILES): CCCCCCCCCCOc1cc(C(=O)NO)ccc1OC
InChIKey: QKPYTKNEFFAFOV-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of acid sphingomyelinase in human HuH7 cell lysate using NBD-sphingomyelin as substrate after 30 mins by TLC based fluorescence assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 323.43, ALogP 4.33, HBA 4, HBD 2, PSA 67.79, QED 0.34
Compound (SMILES): Cc1ccncc1CN1C(=S)SCC1(O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIKey: RJMKPKMEBFJDPV-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of N-terminal His -tagged human PKM2 expressed in Escherichia coli BL21 using PEP as substrate measured at 30 secs intervals for between 3 and 6 mins by fluorescent pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: AC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 529.67, ALogP 3.64, HBA 8, HBD 2, PSA 100.99, QED 0.46
Compound (SMILES): O=S(=O)(Nc1cccc2ncccc12)c1ccc(Cl)cc1Cl
InChIKey: VFOAVEYGJQFGBA-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase using p-nitrophenyl-beta-D-glucuronide as substrate preincubated for 30 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 353.23, ALogP 4.34, HBA 3, HBD 1, PSA 59.06, QED 0.76
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCC(C(=O)Nc5ccc(C(=O)NO)cc5)CC4)cc3)n2)cc1
InChIKey: JLTGPSBJTIVBBH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 25 mins in presence of ATP
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 601.69, ALogP 4.23, HBA 9, HBD 5, PSA 165.65, QED 0.14
Compound (SMILES): COc1ccc(CCN(C)CCC=C2c3ccccc3CCc3ccccc32)cc1
InChIKey: QKVNICFWENURDR-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of mmLDL-stimulated acid sphingomyelinase in human PBMC lysates using 3H-sphingomyelin as substrate preincubated for 30 mins followed by mmLDL stimulation measured after 2 hrs by HPLC method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 397.56, ALogP 5.79, HBA 2, HBD 0, PSA 12.47, QED 0.5
Compound (SMILES): OB1OCc2ccc(NC(=S)Nc3ccc(Cc4ccccc4)cc3)cc21
InChIKey: UUKUJUWSPSBELY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Cryptococcus neoformans
UniProt: Q3I4V7
Assay: Inhibition of Cryptococcus neoformans Can2 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 374.27
Compound (SMILES): Cc1cc(-c2cccc(S(=O)(=O)NC(=O)[C@@H](N)CC(C)C)c2)ncn1
InChIKey: WFMRGBKBWNOUHS-HNNXBMFYSA-N
Target: Leucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2J5
Assay: Inhibition of human LeuRS assessed as reduction in ATP consumption
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 362.46, ALogP 1.63, HBA 6, HBD 2, PSA 115.04, QED 0.81
Compound (SMILES): COc1cc2nc(N3CCC[C@@H](NC(=O)[C@@H]4COc5ccccc5O4)C3)nc(N)c2cc1OC
InChIKey: LCYPGGDZOSRDEW-SZNDQCEHSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human alpha1D adrenoceptor expressed in CHO cell membranes after 30 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 465.51, ALogP 2.15, HBA 9, HBD 2, PSA 121.06, QED 0.58
Compound (SMILES): Cc1oc2c(c1C(=O)OCCc1cn(CCCO)nn1)C(=O)c1ncccc1C2=O
InChIKey: RVJJKSZQKZUOGY-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using TY18 (alpha-[32P]-cordycepin-3'-labeled) as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 410.39, ALogP 1.13, HBA 10, HBD 1, PSA 137.41, QED 0.44
Compound (SMILES): CCOC(=O)C[C@H]1Cc2ccccc2C2(CCC(N3CCc4cc(OC)c(OC)cc4C3)CC2)O1
InChIKey: DERULDCTYFJVDG-MAUFCEJDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes incubated for 120 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 479.62, ALogP 4.79, HBA 6, HBD 0, PSA 57.23, QED 0.56
Compound (SMILES): C=C1CC[C@H]2[C@@](C)(CCC(=O)[C@@]2(C)CO)[C@@H]1C/C=C1/C(=O)OC[C@@H]1O[Si](C)(C)C(C)(C)C
InChIKey: SCAKGIWGQUBTJI-LKWMMUANSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IFNgamma-stimulated STAT3 activation in human AD293 cells incubated with IFNgamma for 16 hrs followed by compound addition measured after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.7
Compound (SMILES): O=C1COCCN1c1ccc(Nc2nc(Cl)nc(N3CCCC3)n2)cc1
InChIKey: XUCNQRWIELTSLI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 pre-incubated for 10 mins before arachidonic acid addition and measured after 2 mins by EIA method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 374.83, ALogP 2.23, HBA 7, HBD 1, PSA 83.48, QED 0.88
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C(C)C)CC3)cc2F)c1
InChIKey: ODQVPYNCHSLNGV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of GST-tagged PI3Kgamma 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 584.72, ALogP 3.45, HBA 9, HBD 1, PSA 100.13, QED 0.41
Compound (SMILES): Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ncccc3Cl)cc21
InChIKey: MIHFZZGBSUWEDE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARgamma LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 409.83, ALogP 4.69, HBA 6, HBD 1, PSA 86.47, QED 0.5
Compound (SMILES): O=C(NCCOc1nc(Cl)nc(Nc2ccc(N3CCOCC3=O)cc2)n1)c1ccccc1F
InChIKey: AQUAJYBKQCDFRO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 pre-incubated for 10 mins before arachidonic acid addition and measured after 2 mins by EIA method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.89, ALogP 2.58, HBA 8, HBD 2, PSA 118.57, QED 0.47
Compound (SMILES): Cl.Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ccccc3)cc21
InChIKey: VWLICAPZSPPLMC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARgamma LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 845 nM (pChEMBL 6.070000171661377)
Descriptors: MW 374.4, ALogP 4.64, HBA 5, HBD 1, PSA 73.58, QED 0.53
Compound (SMILES): CSC(=S)N/N=C/c1cccnc1
InChIKey: LRRDWEPBUOASPG-UXBLZVDNSA-N
Target: Cystathionine gamma-lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P32929
Assay: Inhibition of cystathionine gamma-lyase (unknown origin) assessed as reduction in cysteine formation from CPM using L-cystathionine pre-incubated for 15 min followed by L-cystathionine and CPM addition and measured after 7 mins by fluorescence-based primary assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 211.31, ALogP 1.65, HBA 4, HBD 1, PSA 37.28, QED 0.46
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccc(Cl)cc12)C(=O)NC1CCN(Cc2c[nH]c3ccc(Cl)cc23)CC1
InChIKey: BJPLGTMYTDRCKD-QFIPXVFZSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli assessed as SOS1-RAS complex formation by measuring exchange of GTP to BODIPY-GDP measured every 3 secs for 30 mins by fluorescence polarization assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 484.43, ALogP 4.61, HBA 3, HBD 4, PSA 89.94, QED 0.32
Compound (SMILES): N#Cc1c(Oc2ccc(-c3nc4cc(C(=O)O)ccc4[nH]3)cc2)nc(S)nc1-c1ccccc1
InChIKey: ATHIWRYDPMYBPC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of Chk2 (unknown origin) assessed as decrease in Cdc25C phosphorylation at Ser216 by ELISA based spectrophotometric analysis
Measurement: IC50 = 15.35 nM (pChEMBL 7.809999942779541)
Descriptors: MW 465.49, ALogP 5.34, HBA 7, HBD 3, PSA 124.78, QED 0.24
Compound (SMILES): C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2Cc3cc(C#N)ccc3C2=O)CN1
InChIKey: MPWIGZHHNCNVOO-KBMIEXCESA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Induction of intracellular cIAP1 degradation in human MDA-MB-231 cells after 2 hrs
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 585.66, ALogP 3.16, HBA 7, HBD 1, PSA 105.46, QED 0.47
Compound (SMILES): CCOC(=O)c1c(C)oc2c1C(=O)c1cccnc1C2=O
InChIKey: DOQJAKRLELECTO-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using TY18 (alpha-[32P]-cordycepin-3'-labeled) as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 285.26, ALogP 1.94, HBA 6, HBD 0, PSA 86.47, QED 0.67
Compound (SMILES): C#CC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: WGQMMWFPSAVNAJ-YQTLIQRNSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human Nav1.4 expressed in HEK293 cells at holding potential of -125 mV after 10 mins by patchxpress-based electrophysiology assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 3698.45
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCC(=O)NCCCC(=O)N[C@H](CCCCNC(=O)CCNC(=O)CNC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: UDBIJPQSZFDBEE-YBIRDAGESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human DOR expressed in CHO cell membranes assessed as inhibition of CYM51010-induced [35S]-GTPgammaS binding preincubated for 5 mins followed by CYM51010 and [35S]-GTPgammaS addition measured after 80 mins
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 1343.55
Compound (SMILES): COc1ccccc1Nc1n[nH]c2ccc(NC(=O)C3CCCC(N)C3)cc12
InChIKey: HIDWMKJBUOIBEK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ATG13 binding to full-length ULK1 (unknown origin) expressed in HEK293T cells preincubated for 15 mins followed by human C-terminal FLAG-tagged ATG13 addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 379.46, ALogP 3.77, HBA 5, HBD 4, PSA 105.06, QED 0.54
Compound (SMILES): Cc1cc(Cl)cnc1Oc1ccc2nc(COc3cccc(C(=O)O)c3)n(C)c2c1
InChIKey: IKCVBZAEUMBBHZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARgamma LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 423.86, ALogP 5, HBA 6, HBD 1, PSA 86.47, QED 0.47
Compound (SMILES): O=[N+]([O-])c1ccc(Sc2nnc(COc3ccccc3)n2-c2ccccc2)c2ncccc12
InChIKey: RVYWJVIYWKCDEE-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 (unknown origin) expressed in baculovirous based expression system by SPR method
Measurement: Kd = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 455.5, ALogP 5.45, HBA 8, HBD 0, PSA 95.97, QED 0.24
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)NN4C(=O)CSC4c4c(F)cccc4F)cc3)ccnc2cc1OCCCN1CCCC1
InChIKey: OHEKPYDPMXZOGA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 649.72, ALogP 6.49, HBA 8, HBD 2, PSA 105.26, QED 0.18
Compound (SMILES): CC(C)c1ccc(Oc2ccc(OC(=O)CSc3nnc(-c4ccc(O)c(O)c4)o3)cc2)cc1
InChIKey: GTPAHHURZHOYJQ-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 = 10960 nM (pChEMBL 4.960000038146973)
Descriptors: MW 478.53, ALogP 5.76, HBA 9, HBD 2, PSA 114.91, QED 0.14
Compound (SMILES): CCC(=O)Nc1ccc(-c2c[nH]c3ncnc(N[C@H](C)c4ccccc4)c23)cc1
InChIKey: QXYRWLSCMUYVCX-OAHLLOKOSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of firefly luciferase activity expressed in HEK293 cells after 18 hrs by luminescence assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 385.47, ALogP 5.15, HBA 4, HBD 3, PSA 82.7, QED 0.43
Compound (SMILES): Cc1ccc(NCc2cccn2-c2nnc(N3CCC(C(=O)NC4CCCCC4C)CC3)s2)cc1
InChIKey: DHJIPDRETQSSMG-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo receptor in mouse NIH/3T3 cells harboring GRE-Luc assessed as inhibition of SAG-induced Hh signaling pathway preincubated with cells followed by SAG addition measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 492.69, ALogP 5.16, HBA 7, HBD 2, PSA 75.08, QED 0.48
Compound (SMILES): Nc1c2c(nc3c1C(c1ccc(Cl)cc1)NC(=S)N3)CCCC2
InChIKey: YEFWMAZIZIXJFI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine as substrate pretreated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 5280 nM (pChEMBL 5.28000020980835)
Descriptors: MW 344.87, ALogP 3.59, HBA 3, HBD 3, PSA 62.97, QED 0.69
Compound (SMILES): CCCS(=O)(=O)NC1CN(c2ccc3c(c2)[C@@H](Cc2ccccc2)[C@@H](N2CCC2)CO3)C1
InChIKey: RLOIGGUTTJARPU-VWNXMTODSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Displacement of [3H]N-Methyl-SSR504734 from human GlyT1c expressed in cell membranes incubated for 1 hr by liquid scintillation spectrometry
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 455.62, ALogP 3, HBA 5, HBD 1, PSA 61.88, QED 0.66
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=S)Nc4ccc(F)c(F)c4)cc3)c12
InChIKey: JGISZYJIPFCGCZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using Poly E4Y1 substrate after 1 hr by ADP-Glo assay
Measurement: IC50 = 19.97 nM (pChEMBL 7.699999809265137)
Descriptors: MW 395.44, ALogP 4.9, HBA 3, HBD 4, PSA 78.76, QED 0.37
Compound (SMILES): C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: YYUWYPQDTHSFOC-LNIIRVOPSA-N
Target: Adenomatous polyposis coli protein (SINGLE PROTEIN), Homo sapiens
UniProt: P25054
Assay: Binding affinity to APC protein (303 to 739 residues) (unknown origin) incubated for 60 mins followed by probe addition and measured after 60 mins by competitive fluorescence polarization assay
Measurement: Kd = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 985.02, ALogP -0.61, HBA 13, HBD 12, PSA 371.08, QED 0.04
Compound (SMILES): Cc1cccc(C)c1NC(=S)N/N=C/c1ccc(-n2nc3c(c2-c2ccccc2)N(C)S(=O)(=O)c2ccccc2-3)cc1
InChIKey: AXOSMXOIVKSHDO-FMFFXOCNSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA 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 = 65700 nM (pChEMBL 4.179999828338623)
Descriptors: MW 592.75, ALogP 6.28, HBA 6, HBD 2, PSA 91.62, QED 0.14
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(OCc2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)s2)cc1
InChIKey: XLINFZYDPJIUCZ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in HEK293 cells assessed as increase in calcium mobilization by Fluo-8 dye based fluorescence assay
Measurement: EC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 502.64, ALogP 4.87, HBA 5, HBD 1, PSA 70.08, QED 0.42
Compound (SMILES): Cc1ccc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3n2)cc1C
InChIKey: IXIHCRICOXHXQT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARgamma LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 403.44, ALogP 4.65, HBA 6, HBD 1, PSA 86.47, QED 0.5
Compound (SMILES): O=C(O)[C@@H]1CCCN(CCC#Cc2cccc(N=Nc3ccccc3)c2)C1
InChIKey: ICLXFBQEDLKKEJ-LJQANCHMSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated cells with photoirradiated compound for 25 mins followed by [3H]GABA addition measured after 4 mins by liquid scintillation counting method
Measurement: IC50 = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 361.45, ALogP 4.64, HBA 4, HBD 1, PSA 65.26, QED 0.62
Compound (SMILES): Cc1ccc(NC(=O)CSC(=S)N/N=C/c2ncccc2C)cc1
InChIKey: NYRTXTZOILGUGB-VXLYETTFSA-N
Target: Cystathionine gamma-lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P32929
Assay: Inhibition of cystathionine gamma-lyase (unknown origin) assessed as reduction in cysteine formation from CPM using L-cystathionine pre-incubated for 15 min followed by L-cystathionine and CPM addition and measured after 7 mins by fluorescence-based primary assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 358.49, ALogP 3.28, HBA 5, HBD 2, PSA 66.38, QED 0.49
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3Cc4ccccc4[C@@H]3NC(=O)[C@@H]3CNCCOC3)cc2c1
InChIKey: RHDLPTDJRWGZLN-JZWVFAODSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor assessed as intracellular myo-IP1 secretion after 90 mins by HTRF analysis
Measurement: EC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 432.52, ALogP 2.22, HBA 4, HBD 4, PSA 95.25, QED 0.51
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3nc(C4CC4)nc4sccc34)cc2)CC1
InChIKey: PCTDQGFITYIACO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 by Hotspot assay
Measurement: IC50 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 488.62, ALogP 4.04, HBA 8, HBD 3, PSA 102.07, QED 0.36
Compound (SMILES): Cc1cc(Cl)cc2c1NC(c1c[nH]nc1-c1ccccc1)NC2=O
InChIKey: DEMBTDVKDCOCSF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94759
Assay: Inhibition of human TRPM2 expressed in HEK293 cells assessed as reduction in ADPR-induced channel currents treated extracellularly after 60 secs by whole cell patch clamp electrophysiology method
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 338.8, ALogP 3.89, HBA 3, HBD 3, PSA 69.81, QED 0.66
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cccnc3OCC(F)(F)F)cs2)cc1
InChIKey: YJMHFNASAXNXNH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H]-2-(4-(ethylsulfonyl)phenyl)-N-(4-(2-(methoxymethyl)phenyl)thiophen-2-yl)acetamide from purified N-(HN)6-GST-TCS-human RORgammat (258 to 518 residues) incubated for 16 hrs by scintillation proximity assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 484.52, ALogP 4.73, HBA 6, HBD 1, PSA 85.36, QED 0.5
Compound (SMILES): CCOC(Cc1ccc(OCCn2c(=O)sc3cc(/C=C/c4cc(OC)cc(OC)c4)ccc32)cc1)C(=O)O
InChIKey: MXQRCRVOWUCIGF-AATRIKPKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human Gal4-fused PPARalpha LBD expressed in African green monkey COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 549.65, ALogP 5.36, HBA 8, HBD 1, PSA 96.22, QED 0.22
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(Nc4c5ccccc5nc5ccccc45)cc3)nc12
InChIKey: ZZIKFTBPIYGUSK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) assessed as reduction in biotinylated poly(ADP-ribose) incorporation on to histone protein by ELISA based colorimetric assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 429.48, ALogP 5.77, HBA 4, HBD 3, PSA 96.69, QED 0.31
Compound (SMILES): Cc1cccc2c1CCN(C(=O)[C@@H]1CCCC[C@@H]1C(=O)O)[C@@H]2CN1C(=O)c2ccccc2C1=O
InChIKey: AWFONHWHPMHOEM-XPWALMASSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of fluorescent labelled Nrf2 peptide ligand binding to human Keap1 (321 to 609 residues) expressed in Escherichia coli BL21 DE3 pLysS incubated for 1 hr by fluorescence polarisation assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 460.53, ALogP 3.61, HBA 4, HBD 1, PSA 94.99, QED 0.7
Compound (SMILES): Cc1cc(-c2cccc(F)c2)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: IFXOKMOGQXWOAG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 reverse transcriptase p66/p51 using poly (rA)/anoligo (dT)16 as template/primer assessed as inhibition of biotin-dUTP incorporation after 40 mins by Pico-Green staining based fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 409.47, ALogP 6.26, HBA 5, HBD 2, PSA 73.63, QED 0.41
Compound (SMILES): O=C(c1ccc(-c2ccccc2Cl)o1)N1CCCc2ccccc21
InChIKey: CAMWEIUWJWPGPZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U937 cells-derived PDE4B using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 41600 nM (pChEMBL 4.380000114440918)
Descriptors: MW 337.81, ALogP 5.19, HBA 2, HBD 0, PSA 33.45, QED 0.64
Compound (SMILES): CNC(=O)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(N)=O
InChIKey: FFQGBOBZPKTTTD-QVWIHFFISA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Displacement of [3H]-NMU-8 from human NMUR1 expressed in HEK293 cells after 3 hrs by topcount micro scintillation counting method
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 1167.38
Compound (SMILES): Fc1ccc(C[n+]2cccc(Cn3c4c(c5ccccc53)CCCC4)c2)cc1.[Cl-]
InChIKey: XERZUNGKKPNRIS-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by Ellman's method
Measurement: IC50 = 71750 nM (pChEMBL 4.139999866485596)
Descriptors: MW 371.48, ALogP 5.04, HBA 1, HBD 0, PSA 8.81, QED 0.44
Compound (SMILES): CCCc1nc(CN2CC[C@H](c3ccccc3)C2)cs1
InChIKey: YIQRLQSFKQBQNL-HNNXBMFYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human HRH1 expressed in HEK cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 286.44, ALogP 4.09, HBA 3, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): Nc1nc(NCc2ccccn2)nc2sc(-c3ccco3)nc12
InChIKey: WEHYNQFWCGHDQS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 324.37, ALogP 2.94, HBA 8, HBD 2, PSA 102.75, QED 0.59
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CC2(CCNCC2)C1
InChIKey: PHBGVCKMVXZJAU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to PARP1 in human OVCAR8 cells assessed as reduction in [125I]-KX1 binding by gamma counting analysis
Measurement: IC50 = 1419 nM (pChEMBL 5.849999904632568)
Descriptors: MW 406.46, ALogP 2.48, HBA 4, HBD 2, PSA 78.09, QED 0.7
Compound (SMILES): O=C(O)C1CCCN(CCCC#Cc2ccc(/N=N/c3cccc4ccccc34)cc2)C1
InChIKey: YMLUVSXREHZYSQ-ZQHSETAFSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 425.53, ALogP 6.18, HBA 4, HBD 1, PSA 65.26, QED 0.29
Compound (SMILES): O=C(c1ccc(-c2ccc(F)cc2F)o1)N1CCCc2ccccc21
InChIKey: NRVGKWTZXKODBT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U937 cells-derived PDE4B using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 339.34, ALogP 4.82, HBA 2, HBD 0, PSA 33.45, QED 0.67
Compound (SMILES): Cc1nn(-c2cc(Cl)cc(Cl)c2)c(=O)c2nocc12
InChIKey: CSZKJNDLOIROKN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of MPEP from mGluR5 (unknown origin) after 3 hrs by liquid scintillation counting method
Measurement: Ki = 3077 nM (pChEMBL 5.510000228881836)
Descriptors: MW 296.11, ALogP 2.99, HBA 5, HBD 0, PSA 60.92, QED 0.69
Compound (SMILES): CCCCNc1ncnc2oc(-c3ccccc3Cl)nc12
InChIKey: MBUHKVSRJXPNCQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55940 from human CB1 expressed in CHO cells after 90 mins by TopCount scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 302.77, ALogP 4.15, HBA 5, HBD 1, PSA 63.84, QED 0.72
Compound (SMILES): COC(=O)CN1C(=O)c2ccccc2S1(=O)=O
InChIKey: YWLDQSMTDJWJCC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B 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-A inhibitor clorgyline by Amplex red dye-based fluorescence assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 255.25, ALogP 0, HBA 5, HBD 0, PSA 80.75, QED 0.69
Compound (SMILES): Cc1c2c(nn1-c1ccc(/C=N/NC(=S)Nc3ccccc3)cc1)-c1ccccc1S(=O)(=O)N2C
InChIKey: ZDAXBAYEFMZCAU-WGOQTCKBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA 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 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 502.63, ALogP 4.31, HBA 6, HBD 2, PSA 91.62, QED 0.25
Compound (SMILES): N#Cc1ccc(C(c2[nH]c3ccccc3c2CCNS(=O)(=O)c2ccc(F)cc2)c2[nH]c3ccccc3c2CCNS(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: DHJPLHCQQJPYMW-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin) using O-benzyl fluorescein benzyl ester as substrate in presence of NADPH-generating system by fluorescence assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 749.87, ALogP 7.02, HBA 5, HBD 4, PSA 147.71, QED 0.1
Compound (SMILES): O=S(=O)(Oc1cccc2cccnc12)c1ccc(Cl)cc1Cl
InChIKey: CFPFWZXWQMQESX-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase using p-nitrophenyl-beta-D-glucuronide as substrate preincubated for 30 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 354.21, ALogP 4.31, HBA 4, HBD 0, PSA 56.26, QED 0.66
Compound (SMILES): CCCCCc1cn2ncnc2c(C(=O)NCC(=O)O)c1O.Cl
InChIKey: PSVDMBKOQUNXLV-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human HIF-PHD2 assessed as reduction in HIF1-alpha binding to VBC complex using biotin-labeled HIF1-alpha peptide as substrate preincubated for 10 mins followed by human VBC complex addition in presence of 2-oxoglutarate by HTRF assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 306.32, ALogP 0.98, HBA 6, HBD 3, PSA 116.82, QED 0.66
Compound (SMILES): CC1(CC(=O)O)CCc2cc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)ccc2C1=O
InChIKey: DKUAUHFLWURXHI-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT1 expressed in baculovirus infected Sf9 insect microsomal membranes using C10-DAG and C10-CoA as substrate pretreated for 15 mins followed by substrate addition measured after 60 mins by CPM dye based fluorescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 496.49, ALogP 6.63, HBA 3, HBD 3, PSA 95.5, QED 0.37
Compound (SMILES): CC(=O)c1cc2cc([N+](=O)[O-])c(Cl)cc2oc1=O
InChIKey: USZYPTIAKJKXMY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 267.62, ALogP 2.56, HBA 5, HBD 0, PSA 90.42, QED 0.36
Compound (SMILES): O=S(=O)(Nc1ccccc1NS(=O)(=O)c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: CZACJESJAYSYAO-UHFFFAOYSA-N
Target: Protein lin-28 homolog A (SINGLE PROTEIN), Mus musculus
UniProt: Q8K3Y3
Assay: Binding affinity to mouse N-terminal Halo-fused/biotin-labelled Lin28A expressed in Escherichia coli BL21(DE3) assessed as inhibition of protein interaction with pre-Let-7d microRNA measured after 1 hr by cat-ELCCA
Measurement: IC50 = 28300 nM (pChEMBL 4.550000190734863)
Descriptors: MW 424.45, ALogP 3.57, HBA 4, HBD 2, PSA 92.34, QED 0.63
Compound (SMILES): CCOC(=O)c1c2[nH]c3ccccc3c2c(-c2ccc(NC(=O)CCN(C)C)cc2)c2c(=O)[nH][s+]([O-])c12
InChIKey: MTCNDQPSNOVASM-UHFFFAOYSA-N
Target: Glycogen synthase kinase 3 beta (SINGLE PROTEIN), Sus scrofa
UniProt: B2LUN4
Assay: Inhibition of pig brain GSK3beta using GS1 as substrate after 30 mins
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 518.6, ALogP 4.62, HBA 6, HBD 3, PSA 130.35, QED 0.21
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(C)cc2NS(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: GKBIEMYBFOWKRW-UHFFFAOYSA-N
Target: Protein lin-28 homolog A (SINGLE PROTEIN), Mus musculus
UniProt: Q8K3Y3
Assay: Binding affinity to mouse N-terminal Halo-fused/biotin-labelled Lin28A expressed in Escherichia coli BL21(DE3) assessed as inhibition of protein interaction with pre-Let-7d microRNA measured after 1 hr by cat-ELCCA
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 434.51, ALogP 4.04, HBA 4, HBD 2, PSA 92.34, QED 0.61
Compound (SMILES): Cc1cc(NC(=O)c2c(O)nn3ccccc23)ccc1Oc1ccccc1
InChIKey: VXISEANZJOYOLZ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant N-terminal GST-tagged human DHODH (31 to 395 residues) expressed in Escherichia coli BL21(DE3) assessed as inhibition of DCIP reduction using dihydroorotate as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 359.39, ALogP 4.39, HBA 5, HBD 2, PSA 75.86, QED 0.57
Compound (SMILES): COc1ccc(Nc2nc(-c3cccc(C(F)(F)F)c3)nc3ccc([N+](=O)[O-])cc23)cc1OC
InChIKey: RREYFAKMGYIYMQ-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 preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accumulation assay
Measurement: IC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 470.41, ALogP 5.98, HBA 7, HBD 1, PSA 99.41, QED 0.27
Compound (SMILES): Nc1cnnn1-c1ccccc1
InChIKey: YDXSWXCCLCCENV-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO2 in human SW48 cells assessed as decrease in conversion of tryptophan to N-formylkynurenine after 30 mins by fluorescence assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 160.18, ALogP 0.85, HBA 4, HBD 1, PSA 56.73, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)n2nc(-c3sc(NC(=O)C(C)(C)C)nc3C)cc2Cc2cc(Cl)ccc2OC)cc1
InChIKey: DUWIJUNYFCPCQF-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 568.1, ALogP 6.64, HBA 8, HBD 2, PSA 107.37, QED 0.26
Compound (SMILES): CCC1C(=O)N(C)c2cnc(-n3ccc4cc(F)ccc43)nc2N1c1ccn(C)n1
InChIKey: PBCQZHURJOYTKB-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.44, ALogP 3.19, HBA 7, HBD 0, PSA 72.08, QED 0.52
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc(CN3CCCC(O)C3)cc2)cc1
InChIKey: XYXXAWXVRBTRBD-LPYMAVHISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 13190 nM (pChEMBL 4.880000114440918)
Descriptors: MW 367.45, ALogP 2.42, HBA 5, HBD 2, PSA 74.16, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccccn2)cc1-c1ccc(-c2ccc3c(c2)CN(C)C3=O)s1
InChIKey: HTSCFAJKTZTBNF-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of perforin (unknown origin)-mediated 51Cr-labelled human Jurkat cell lysis preincubated with protein for 30 mins followed by cell addition measured after 4 hrs by gamma counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 475.6, ALogP 5.17, HBA 5, HBD 1, PSA 79.37, QED 0.43
Compound (SMILES): O=C(O)[C@@H]1CCCN(CCC#Cc2ccc(/N=N/c3cccc4ccccc34)cc2)C1
InChIKey: RQGXCCZEKTTXDP-RBGJJZJSSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 411.51, ALogP 5.79, HBA 4, HBD 1, PSA 65.26, QED 0.43
Compound (SMILES): Cc1ccc(F)cc1Oc1ccc2nc(COc3cccc(C(=O)O)c3)n(C)c2c1
InChIKey: KINIHRBFPICAII-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 406.41, ALogP 5.09, HBA 5, HBD 1, PSA 73.58, QED 0.48
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)cc(-c3ccc(CN(C)C)o3)nc2cc1OCCCN1CCCC1
InChIKey: AGMBZYXMUUZYQG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 521.71, ALogP 4.94, HBA 8, HBD 1, PSA 66.24, QED 0.36
Compound (SMILES): CCc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc(C)n1C
InChIKey: YYIDVDRESUYFKM-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) incubated for 1 hr using fluorescein-poly-GAT substrate by TR-FRET based LANCE ULTRA kinase assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 523.6, ALogP 4.71, HBA 5, HBD 1, PSA 53.4, QED 0.49
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2cc(Cl)c(CN3CCN(C(C)C)CC3)cc2F)c1
InChIKey: IFEAOQLGRZDCAT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of GST-tagged PI3Kgamma 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 619.16, ALogP 4.11, HBA 9, HBD 1, PSA 100.13, QED 0.38
Compound (SMILES): CC(=O)N1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)C[C@H]1Cc1ccccc1
InChIKey: YHSOVHWCSACWJK-GOSISDBHSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane tumor-associated carbonic anhydrase 9 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 227.3 nM (pChEMBL 6.639999866485596)
Descriptors: MW 401.49, ALogP 1.25, HBA 4, HBD 1, PSA 100.78, QED 0.83
Compound (SMILES): COc1ccc([C@@H]2CC(=O)c3c(cc(O)c(C/C=C(\C)CCCC(C)(C)O)c3O)O2)cc1O
InChIKey: CNVNZCJQODKKIF-CEMXSPGASA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using MeOSuc-AAPV-pNA as substrate measured after 30 mins by spectrometric method
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 456.54, ALogP 4.95, HBA 7, HBD 4, PSA 116.45, QED 0.42
Compound (SMILES): C/C=C(/C)C(=O)O[C@H]1CC(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)[C@@H](O)[C@@H](OC(C)=O)[C@@]12CO
InChIKey: OCPYEHMRNGHCFZ-AFVOPDNKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human GST-tagged PTP1B catalytic domain expressed in Escherichia coli BL21 using para-nitrophenyl phosphate as substrate
Measurement: IC50 = 4870 nM (pChEMBL 5.309999942779541)
Descriptors: MW 614.86, ALogP 6.14, HBA 7, HBD 3, PSA 113.29, QED 0.2
Compound (SMILES): O=S1(=O)CC(O)c2c1ccc(Oc1cc(F)cc(Cl)c1)c2Br
InChIKey: DXJVGIAJQSXAAS-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to His-tagged HIF-2alpha PAS-B domain (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 407.64, ALogP 3.85, HBA 4, HBD 1, PSA 63.6, QED 0.82
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3cncnc3)ccc2F)COCC(N)=N1
InChIKey: YFTVSHJEIOBWOX-INIZCTEOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (1 to 454 residues) (unknown origin) using APP derived polypeptide harboring Lys-Met/Asn-Leu mutation as substrate by FRET assay
Measurement: IC50 = 1862 nM (pChEMBL 5.730000019073486)
Descriptors: MW 329.34, ALogP 1.47, HBA 6, HBD 2, PSA 102.49, QED 0.89
Compound (SMILES): CC(C)Cn1cc(/C=C2\CC(CO)(COC(=O)C(C)(C)C)OC2=O)c2ccccc21
InChIKey: TUTVKAOMRMMGTD-LICLKQGHSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from full length recombinant human PKCalpha expressed in baculovirus expression system after 5 mins by scintillation counting
Measurement: Ki = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 413.51, ALogP 3.95, HBA 6, HBD 1, PSA 77.76, QED 0.57
Compound (SMILES): O=C(CCCCC1CCSS1)NCc1cn(CCCCCOc2ccc3ccc(=O)oc3c2)nn1
InChIKey: ISEYHNAOGCNNLK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 70600 nM (pChEMBL 4.150000095367432)
Descriptors: MW 516.69, ALogP 4.96, HBA 9, HBD 1, PSA 99.25, QED 0.18
Compound (SMILES): CC(C)(C)C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(C4(C)COC4)cc3)C[C@@]21C
InChIKey: WQNUAPOSCOLKRZ-WMQBTLKUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human GR expressed in CHO-K1 cells incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 498.71, ALogP 6.65, HBA 3, HBD 1, PSA 46.53, QED 0.46
Compound (SMILES): CCC1(CC(=O)O)CCc2cc(-c3ccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)cc3)ccc2C1=O
InChIKey: MPFGNAJAYMCGJJ-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT1 expressed in baculovirus infected Sf9 insect microsomal membranes using C10-DAG and C10-CoA as substrate pretreated for 15 mins followed by substrate addition measured after 60 mins by CPM dye based fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 510.51, ALogP 7.02, HBA 3, HBD 3, PSA 95.5, QED 0.33