lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC1CCC(Nc2nc(NCc3ccc(-c4cccs4)cc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: NCKODOSTJWTTSD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of human recombinant CDK1
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 487.68, ALogP 5.96, HBA 8, HBD 3, PSA 93.68, QED 0.3
Compound (SMILES): NC1CCC(Nc2nc(NCc3ccc(-c4ccsc4)cc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: OCUPTHMXPAFSDZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of human recombinant CDK1
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 487.68, ALogP 5.96, HBA 8, HBD 3, PSA 93.68, QED 0.3
Compound (SMILES): NC1CCC(Nc2nc(NCc3ccc(-n4cccn4)cc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: GGQBPDVGMBFDRL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of human recombinant CDK1
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 471.61, ALogP 4.42, HBA 9, HBD 3, PSA 111.5, QED 0.37
Compound (SMILES): CC(C)(O)CNc1nc(NCc2ccc(-c3ccco3)cc2)c2ncn(C3CCCC3)c2n1
InChIKey: UEBJEAILSHGBPV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of human recombinant CDK1
Measurement: IC50 > 999 nM (pChEMBL 6)
Descriptors: MW 446.56, ALogP 5, HBA 8, HBD 3, PSA 101.03, QED 0.35
Compound (SMILES): NC1CCC(Nc2nc(NCc3ccc(-c4ccccc4)nc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: HARUFAXNYVLWKF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of human recombinant CDK1
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 482.64, ALogP 5.3, HBA 8, HBD 3, PSA 106.57, QED 0.33
Compound (SMILES): Nc1ccccc1-c1ccc(CNc2nc(NC3CCC(N)CC3)nc3c2ncn3C2CCCC2)cn1
InChIKey: BFKCEYQZBNQEGT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of human recombinant CDK1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 497.65, ALogP 4.88, HBA 9, HBD 4, PSA 132.59, QED 0.27
Compound (SMILES): COc1ccccc1-c1ccc(CNc2nc(NC3CCC(N)CC3)nc3c2ncn3C2CCCC2)cn1
InChIKey: KNVALAXZMVAWCG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of human recombinant CDK1
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 512.66, ALogP 5.31, HBA 9, HBD 3, PSA 115.8, QED 0.29
Compound (SMILES): NC1CCC(Nc2nc(NCc3ccc(-c4cccc(F)c4)nc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: AINDQZQBSRTGQF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of human recombinant CDK1
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 500.63, ALogP 5.44, HBA 8, HBD 3, PSA 106.57, QED 0.31
Compound (SMILES): NC1CCC(Nc2nc(NCc3ccc(-c4ccco4)nc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: MDEXMDFOZRJJIN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of human recombinant CDK1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 472.6, ALogP 4.89, HBA 9, HBD 3, PSA 119.71, QED 0.35
Compound (SMILES): NC1CCC(Nc2nc(NCc3ccc(-c4ccoc4)nc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: YPWWJCNJBUUFOQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of human recombinant CDK1
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 472.6, ALogP 4.89, HBA 9, HBD 3, PSA 119.71, QED 0.35
Compound (SMILES): NC1CCC(Nc2nc(NCc3ccc(-c4cccs4)nc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: AJNPHCMZNHMLAQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of human recombinant CDK1
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 488.67, ALogP 5.36, HBA 9, HBD 3, PSA 106.57, QED 0.32
Compound (SMILES): NC1CCC(Nc2nc(NCc3ccc(-c4ccsc4)nc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: ZSROOGUOHWKJKB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of human recombinant CDK1
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 488.67, ALogP 5.36, HBA 9, HBD 3, PSA 106.57, QED 0.32
Compound (SMILES): OC1CCC(Nc2nc(NCc3ccc(-c4ccco4)nc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: QRHZLIIXJAOPFU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of human recombinant CDK1
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 473.58, ALogP 4.92, HBA 9, HBD 3, PSA 113.92, QED 0.35
Compound (SMILES): CC(C)(O)CNc1nc(NCc2ccc(-c3ccco3)nc2)c2ncn(C3CCCC3)c2n1
InChIKey: UQACTWBIVHZYNE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of human recombinant CDK1
Measurement: IC50 = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 447.54, ALogP 4.39, HBA 9, HBD 3, PSA 113.92, QED 0.36
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1
InChIKey: VERWOWGGCGHDQE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of ZAP70 (unknown origin) after 60 mins
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 558.15, ALogP 6.36, HBA 8, HBD 3, PSA 105.24, QED 0.28
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)NC[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(N)=O)c1cn(C)c2ccccc12
InChIKey: WHOOTUPVKAOZJV-GIZYWFQPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Activity at Wistar rat mu opioid receptor assessed as inhibition of low-frequency electrically-stimulated vas deferens contraction
Measurement: EC50 = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 953.25, ALogP 0.45, HBA 12, HBD 11, PSA 310.54, QED 0.02
Compound (SMILES): COc1ccc2[nH]cc([C@H](CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@H](CCCCN)C(N)=O)c2c1
InChIKey: AQFOFSMOQYNDBF-NLDSVXPCSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Activity at Wistar rat NOP receptor assessed as inhibition of low-frequency electrically-stimulated vas deferens contraction
Measurement: EC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 1042.21
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: DJTZXNBYHIQLGI-DUGSHLAESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Activity at Wistar rat mu opioid receptor assessed as inhibition of low-frequency electrically-stimulated vas deferens contraction
Measurement: EC50 = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 939.22, ALogP 0.27, HBA 11, HBD 12, PSA 321.4, QED 0.02
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: YROQVQIJRORFAZ-SKGSPYGFSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Activity at Wistar rat NOP receptor assessed as inhibition of low-frequency electrically-stimulated vas deferens contraction
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1012.19
Compound (SMILES): C[C@H]1CO[C@@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
InChIKey: WCWSTNLSLKSJPK-LKFCYVNXSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 405.36, ALogP 0.96, HBA 6, HBD 2, PSA 100.87, QED 0.79
Compound (SMILES): Cc1cn([C@H]2C[C@H](O)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]c1=O
InChIKey: FZDHVUVGQXVYOP-JIMJEQGWSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Compound was evaluated for inhibitory effect against phosphorylation of [methyl-3H]dThd by HSV-1 Thymidine kinase
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 484.55, ALogP 3.5, HBA 6, HBD 2, PSA 93.55, QED 0.39
Compound (SMILES): COc1ccnc(Oc2ccc3c(c2)c(=O)ncn3Cc2c(F)cc(F)cc2F)c1C(F)(F)F
InChIKey: YHNQBDQWYZKMDP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 481.35, ALogP 5.08, HBA 6, HBD 0, PSA 66.24, QED 0.37
Compound (SMILES): Cn1c(C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Br)cn5)n(C)c4c3)CCC2)nc2ccc(/C=C/C(=O)O)cc21
InChIKey: BMAIGAHXAJEULY-UKTHLTGXSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Cell based replicon assay, genotype 1a
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 653.58, ALogP 6.85, HBA 7, HBD 2, PSA 114.93, QED 0.19
Compound (SMILES): CCC(CC)(c1ccc(O)cc1)c1ccc(O)c(C)c1
InChIKey: VTTANUVAMUFTFI-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human Gal4-ERalpha assessed as inhibition of 17beta-estradiol-induced effect by reporter gene assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 270.37, ALogP 4.51, HBA 2, HBD 2, PSA 40.46, QED 0.86
Compound (SMILES): CCC(CC)(c1cc(C)c(O)c(C)c1)c1cc(C)c(O)c(C)c1
InChIKey: OJYXCTGERVXAHP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human Gal4-ERalpha assessed as inhibition of 17beta-estradiol-induced effect by reporter gene assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 312.45, ALogP 5.44, HBA 2, HBD 2, PSA 40.46, QED 0.79
Compound (SMILES): CCC(CC)(c1ccc(N)c(C)c1)c1ccc(O)c(C)c1
InChIKey: VPXDZYWOCIIVMM-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at human Gal4-ERbeta assessed as inhibition of 17beta-estradiol-induced effect by reporter gene assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 283.42, ALogP 4.7, HBA 2, HBD 2, PSA 46.25, QED 0.8
Compound (SMILES): CC[Si](CC)(c1ccc(O)c(C)c1)c1ccc(O)c(C)c1
InChIKey: OVIZTZNSIRDYRY-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at human Gal4-ERbeta assessed as inhibition of 17beta-estradiol-induced effect by reporter gene assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 300.47
Compound (SMILES): CCCCC(CCCC)(c1ccc(O)c(CC)c1)c1ccc(O)c(CC)c1
InChIKey: KAVFLUSOBWUDAS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human Gal4-ERalpha assessed as inhibition of 17beta-estradiol-induced effect by reporter gene assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 368.56, ALogP 6.89, HBA 2, HBD 2, PSA 40.46, QED 0.48
Compound (SMILES): Cc1cc(Cc2ccc(O)c(C)c2)ccc1O
InChIKey: MIFGCULLADMRTF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to GST-tagged human ER alpha ligand-binding domain by TR-FRET assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 228.29, ALogP 3.31, HBA 2, HBD 2, PSA 40.46, QED 0.83
Compound (SMILES): CCC(CC)(c1ccc(O)c(C)c1)c1ccc(O)c(C)c1
InChIKey: PFMFCIKSWIKOSS-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at human Gal4-ERbeta assessed as inhibition of 17beta-estradiol-induced effect by reporter gene assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 284.4, ALogP 4.82, HBA 2, HBD 2, PSA 40.46, QED 0.84
Compound (SMILES): CCCC(CCC)(c1ccc(O)c(C)c1)c1ccc(O)c(C)c1
InChIKey: FVGZXPPPHOJKSK-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at human Gal4-ERbeta assessed as inhibition of 17beta-estradiol-induced effect by reporter gene assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 312.45, ALogP 5.6, HBA 2, HBD 2, PSA 40.46, QED 0.73
Compound (SMILES): CCCCC(CCCC)(c1ccc(O)c(C)c1)c1ccc(O)c(C)c1
InChIKey: GJWYBRFLOIAJTI-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human Gal4-ERalpha assessed as inhibition of 17beta-estradiol-induced effect by reporter gene assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 340.51, ALogP 6.38, HBA 2, HBD 2, PSA 40.46, QED 0.58
Compound (SMILES): Cc1cc(C2(c3ccc(O)c(C)c3)CCCC2)ccc1O
InChIKey: OBWVOELZAMJXRD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human Gal4-ERalpha assessed as inhibition of 17beta-estradiol-induced effect by reporter gene assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 282.38, ALogP 4.57, HBA 2, HBD 2, PSA 40.46, QED 0.85
Compound (SMILES): Cc1cc(C2(c3ccc(O)c(C)c3)CCCCC2)ccc1O
InChIKey: SVOBELCYOCEECO-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human Gal4-ERalpha assessed as inhibition of 17beta-estradiol-induced effect by reporter gene assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 296.41, ALogP 4.96, HBA 2, HBD 2, PSA 40.46, QED 0.82
Compound (SMILES): CCc1cc(C(CC)(CC)c2ccc(O)c(CC)c2)ccc1O
InChIKey: LBBSDRXAUYZVHL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human Gal4-ERalpha assessed as inhibition of 17beta-estradiol-induced effect by reporter gene assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 312.45, ALogP 5.33, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): CCCC(CCC)(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: MLDIQALUMKMHCC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human Gal4-ERalpha assessed as inhibition of 17beta-estradiol-induced effect by reporter gene assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 284.4, ALogP 4.98, HBA 2, HBD 2, PSA 40.46, QED 0.78
Compound (SMILES): CCCCC(CCCC)(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: WTZJRGZLBBRGOT-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Selective estrogen receptor down-regulator activity at FLAG-tagged ERalpha (unknown origin) expressed in HEK293 cells assessed as induction of ERalpha degradation by luciferase reporter gene assay
Measurement: EC50 = 606 nM (pChEMBL 6.21999979019165)
Descriptors: MW 312.45, ALogP 5.76, HBA 2, HBD 2, PSA 40.46, QED 0.65
Compound (SMILES): CCCC(CCC)(c1ccc(O)c(CC)c1)c1ccc(O)c(CC)c1
InChIKey: PSOCDUJGKMWABA-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human Gal4-ERalpha assessed as inhibition of 17beta-estradiol-induced effect by reporter gene assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 340.51, ALogP 6.11, HBA 2, HBD 2, PSA 40.46, QED 0.61
Compound (SMILES): COc1ccc2c(c1)/C(=C/c1[nH]c(C)c(C(=O)NCCCN)c1C)C(=O)N2
InChIKey: WFSXNVACVURYIG-GDNBJRDFSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRa (unknown origin)
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 368.44, ALogP 2.21, HBA 4, HBD 4, PSA 109.24, QED 0.46
Compound (SMILES): COc1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCN(C(=O)CCN)C3)C(=O)N2
InChIKey: OFUBWOTWQPAEDG-SXGWCWSVSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRa (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 366.42, ALogP 1.75, HBA 4, HBD 3, PSA 100.45, QED 0.72
Compound (SMILES): COc1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCN(C(C)=O)C3)C(=O)N2
InChIKey: XCJXNMGPLVXHMC-PXNMLYILSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRa (unknown origin)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 337.38, ALogP 2.42, HBA 3, HBD 2, PSA 74.43, QED 0.83
Compound (SMILES): COc1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCN(C(=O)c1cnoc1C)C3)C(=O)N2
InChIKey: CNYOFMNBFMTOHX-IUXPMGMMSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRa (unknown origin)
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 404.43, ALogP 3.01, HBA 5, HBD 2, PSA 100.46, QED 0.65
Compound (SMILES): COc1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCN(C(=O)N1CCN(C)CC1)C3)C(=O)N2
InChIKey: AVQNZSIEXOYAGE-UNOMPAQXSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRa (unknown origin)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 421.5, ALogP 2.24, HBA 4, HBD 2, PSA 80.91, QED 0.73
Compound (SMILES): COc1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCN(C(=O)N1CCOCC1)C3)C(=O)N2
InChIKey: RKGQENOGQBXEPA-WQRHYEAKSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRa (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 408.46, ALogP 2.33, HBA 4, HBD 2, PSA 86.9, QED 0.75
Compound (SMILES): COc1ccc2c(c1)/C(=C/c1[nH]c3c(c1Cl)CN(C(C)=O)CC3)C(=O)N2
InChIKey: JCFYYOOCRKTOGG-JYRVWZFOSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 371.82, ALogP 3.07, HBA 3, HBD 2, PSA 74.43, QED 0.8
Compound (SMILES): O=C1Nc2ccc(C(F)(F)F)cc2/C1=C/c1cc2c([nH]1)CCN(C(=O)N1CCOCC1)C2
InChIKey: CJWIBINTCNTMJT-BOPFTXTBSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRa (unknown origin)
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 446.43, ALogP 3.34, HBA 3, HBD 2, PSA 77.67, QED 0.66
Compound (SMILES): CN1CCC(Nc2ccc3c(c2)/C(=C/c2cc4c([nH]2)CCN(C(=O)N2CCOCC2)C4)C(=O)N3)CC1
InChIKey: WQTDKOSNNMUDQK-KQWNVCNZSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRa (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 490.61, ALogP 2.82, HBA 5, HBD 3, PSA 92.94, QED 0.58
Compound (SMILES): CC(=O)Nc1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCN(C(=O)N1CCOCC1)C3)C(=O)N2
InChIKey: CPHGZDSYMREPNQ-UNOMPAQXSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRa (unknown origin)
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 435.48, ALogP 2.28, HBA 4, HBD 3, PSA 106.77, QED 0.63
Compound (SMILES): CC(=O)N1CCc2[nH]c(/C=C3\C(=O)Nc4ccc(OC(C)C)cc43)cc2C1
InChIKey: BUMVKPFMQPYNEV-NVMNQCDNSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRa (unknown origin)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 365.43, ALogP 3.2, HBA 3, HBD 2, PSA 74.43, QED 0.82
Compound (SMILES): CC(=O)N1CCc2[nH]c(/C=C3\C(=O)Nc4ccc(C(F)(F)F)cc43)cc2C1
InChIKey: OQBJXGADOAMRSR-NVNXTCNLSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRa (unknown origin)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 375.35, ALogP 3.43, HBA 2, HBD 2, PSA 65.2, QED 0.75
Compound (SMILES): CC(=O)N1CCc2[nH]c(/C=C3\C(=O)Nc4ccc(C#N)cc43)cc2C1
InChIKey: OUDNHJQPMQFCDI-PXNMLYILSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRa (unknown origin)
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 332.36, ALogP 2.28, HBA 3, HBD 2, PSA 88.99, QED 0.79
Compound (SMILES): CC(=O)N1CCc2[nH]c(/C=C3\C(=O)Nc4ccc([N+](=O)[O-])cc43)cc2C1
InChIKey: FWXNEFMIRVAQLN-CHHVJCJISA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRa (unknown origin)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 352.35, ALogP 2.32, HBA 4, HBD 2, PSA 108.34, QED 0.49
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc(-c2ccccc2)cs1
InChIKey: RHYDNPBESMLDTF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by Ellman's method
Measurement: IC50 = 30670 nM (pChEMBL 4.510000228881836)
Descriptors: MW 294.38, ALogP 3.99, HBA 3, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): O=C(Cc1ccc(F)cc1)Nc1nc(-c2ccccc2)cs1
InChIKey: MKUBNVMTENZGRX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by Ellman's method
Measurement: IC50 = 26330 nM (pChEMBL 4.579999923706055)
Descriptors: MW 312.37, ALogP 4.13, HBA 3, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Nc1nc(-c2ccccc2)cs1
InChIKey: NUCLDLOABHOOOA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by Ellman's method
Measurement: IC50 = 25270 nM (pChEMBL 4.599999904632568)
Descriptors: MW 328.82, ALogP 4.64, HBA 3, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): COc1ccccc1/C=C1\OC(=O)C(c2ccccc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: VLSHIJIKLYYKRO-JWGURIENSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX-2 assessed as using arachidonic acid as substrate preincubated for 5 mins prior to substrate addition measured after 2 hrs by enzyme immunoassay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 432.5, ALogP 4.61, HBA 5, HBD 0, PSA 69.67, QED 0.55
Compound (SMILES): Cc1cc(N2CC[C@H](N3CCC[C@H]3C)C2)ccc1NC(=O)c1cc(F)ccc1C
InChIKey: RTNOWHVTNCEMDM-NQIIRXRSSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.52, ALogP 4.76, HBA 3, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): Cc1cc(N2CC[C@@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1cc(F)ccc1C
InChIKey: RTNOWHVTNCEMDM-GHTZIAJQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.52, ALogP 4.76, HBA 3, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): Cc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1cc(F)ccc1C
InChIKey: RTNOWHVTNCEMDM-RXVVDRJESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.52, ALogP 4.76, HBA 3, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): Cc1cc(N2CC[C@@H](N3CCC[C@H]3C)C2)ccc1NC(=O)c1cc(F)ccc1C
InChIKey: RTNOWHVTNCEMDM-WIYYLYMNSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.52, ALogP 4.76, HBA 3, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): O=S(=O)(N1CCOCC1)N1CCc2nc(C#Cc3ccccc3)sc2C1
InChIKey: QOSHPJCNZIZNLZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as inhibition of L-glutamate-induced activity after 1 hr by FLIPR assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 389.5, ALogP 1.48, HBA 5, HBD 0, PSA 62.74, QED 0.73
Compound (SMILES): O=C(N1CCCCC1)N1CCc2nc(C#Cc3ccccc3)sc2C1
InChIKey: VGBUVXAWSOAHDB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as potentiation of L-glutamate-induced activity after 1 hr by FLIPR assay
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 351.48, ALogP 3.51, HBA 3, HBD 0, PSA 36.44, QED 0.68
Compound (SMILES): O=C(N1CCC(F)(F)CC1)N1CCc2nc(C#Cc3ccccc3)sc2C1
InChIKey: CYQXUCKTLQMHBK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as potentiation of L-glutamate-induced activity after 1 hr by FLIPR assay
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 387.46, ALogP 3.75, HBA 3, HBD 0, PSA 36.44, QED 0.65
Compound (SMILES): O=C(N1CCC(F)CC1)N1CCc2nc(C#Cc3ccccc3)sc2C1
InChIKey: FLOPCMQLMGWNCD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as potentiation of L-glutamate-induced activity after 1 hr by FLIPR assay
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 369.47, ALogP 3.45, HBA 3, HBD 0, PSA 36.44, QED 0.67
Compound (SMILES): O=C(N1CCCC1)N1CCc2nc(C#Cc3ccccc3)sc2C1
InChIKey: CWESSVGZCQTXCA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as potentiation of L-glutamate-induced activity after 1 hr by FLIPR assay
Measurement: EC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 337.45, ALogP 3.12, HBA 3, HBD 0, PSA 36.44, QED 0.69
Compound (SMILES): O=C(N1CCc2nc(C#Cc3ccccc3)sc2C1)N1CCC(F)(F)C1
InChIKey: FXGSFYZZIHCOQJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as potentiation of L-glutamate-induced activity after 1 hr by FLIPR assay
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 373.43, ALogP 3.36, HBA 3, HBD 0, PSA 36.44, QED 0.66
Compound (SMILES): O=C(N1CCc2nc(C#Cc3ccccc3)sc2C1)N1CC(F)(F)C1
InChIKey: CAAKIMZLMOXHSX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as potentiation of L-glutamate-induced activity after 1 hr by FLIPR assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 359.4, ALogP 2.97, HBA 3, HBD 0, PSA 36.44, QED 0.68
Compound (SMILES): O=C(N1CCc2nc(C#Cc3ccccc3)sc2C1)N1CC(F)C1
InChIKey: VPQNXOOBJMZHKV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as potentiation of L-glutamate-induced activity after 1 hr by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.41, ALogP 2.67, HBA 3, HBD 0, PSA 36.44, QED 0.69
Compound (SMILES): Cc1cccc(C(=O)N2CCc3nc(C#Cc4ccccc4)sc3C2)c1
InChIKey: JAHVHQRYTRNSNM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as potentiation of L-glutamate-induced activity after 1 hr by FLIPR assay
Measurement: EC50 = 99 nM (pChEMBL 7)
Descriptors: MW 358.47, ALogP 4.05, HBA 3, HBD 0, PSA 33.2, QED 0.62
Compound (SMILES): O=C(c1cccc(Cl)c1)N1CCc2nc(C#Cc3ccccc3)sc2C1
InChIKey: XMAVSBZHAITTTC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as potentiation of L-glutamate-induced activity after 1 hr by FLIPR assay
Measurement: EC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 378.88, ALogP 4.39, HBA 3, HBD 0, PSA 33.2, QED 0.59
Compound (SMILES): O=C(c1cccc(F)c1)N1CCc2nc(C#Cc3ccccc3)sc2C1
InChIKey: OATKMZJTYBLAQQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as potentiation of L-glutamate-induced activity after 1 hr by FLIPR assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 362.43, ALogP 3.88, HBA 3, HBD 0, PSA 33.2, QED 0.62
Compound (SMILES): N#Cc1cccc(C(=O)N2CCc3nc(C#Cc4ccccc4)sc3C2)c1
InChIKey: XSPHDAGQCCKCGZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as potentiation of L-glutamate-induced activity after 1 hr by FLIPR assay
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 369.45, ALogP 3.61, HBA 4, HBD 0, PSA 56.99, QED 0.62
Compound (SMILES): O=C(c1cccc(C(F)(F)F)c1)N1CCc2nc(C#Cc3ccccc3)sc2C1
InChIKey: OUZVGUUGYNPMTH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as potentiation of L-glutamate-induced activity after 1 hr by FLIPR assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 412.44, ALogP 4.76, HBA 3, HBD 0, PSA 33.2, QED 0.54
Compound (SMILES): COc1cccc(C(=O)N2CCc3nc(C#Cc4ccccc4)sc3C2)c1
InChIKey: XKEXELQBOPSMOW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as potentiation of L-glutamate-induced activity after 1 hr by FLIPR assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 374.46, ALogP 3.75, HBA 4, HBD 0, PSA 42.43, QED 0.64
Compound (SMILES): Cc1cccc(C(=O)N2CCc3nc(C#Cc4ccccc4)sc3C2)n1
InChIKey: MBXKGDMNYBZNBO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as potentiation of L-glutamate-induced activity after 1 hr by FLIPR assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 359.45, ALogP 3.44, HBA 4, HBD 0, PSA 46.09, QED 0.63
Compound (SMILES): Cc1nc(C(=O)N2CCc3nc(C#Cc4ccccc4)sc3C2)cs1
InChIKey: RLVCOLMHEOZGAK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as potentiation of L-glutamate-induced activity after 1 hr by FLIPR assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 365.48, ALogP 3.51, HBA 5, HBD 0, PSA 46.09, QED 0.62
Compound (SMILES): Cc1cc(C(=O)N2CCc3nc(C#Cc4ccccc4)sc3C2)no1
InChIKey: GXVFFGJODDZHQK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as potentiation of L-glutamate-induced activity after 1 hr by FLIPR assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 349.42, ALogP 3.04, HBA 5, HBD 0, PSA 59.23, QED 0.63
Compound (SMILES): CC(C)S(=O)(=O)N1CCc2nc(C#Cc3ccccc3)sc2C1
InChIKey: VQCKZBKEDHEQHN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as inhibition of L-glutamate-induced activity after 1 hr by FLIPR assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 346.48, ALogP 2.64, HBA 4, HBD 0, PSA 50.27, QED 0.79
Compound (SMILES): CC(C)S(=O)(=O)N1Cc2nc(C#Cc3ccccc3)sc2C1
InChIKey: RGLPONMIBWVOKK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as inhibition of L-glutamate-induced activity after 1 hr by FLIPR assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 332.45, ALogP 2.6, HBA 4, HBD 0, PSA 50.27, QED 0.79
Compound (SMILES): CN(C)S(=O)(=O)N1CCc2nc(C#Cc3ccccc3)sc2C1
InChIKey: AYAXBUXZTIVVBW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as inhibition of L-glutamate-induced activity after 1 hr by FLIPR assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 347.47, ALogP 1.71, HBA 4, HBD 0, PSA 53.51, QED 0.78
Compound (SMILES): O=S(=O)(C1CC1)N1CCc2nc(C#Cc3ccccc3)sc2C1
InChIKey: NGMIVBPHHSRQBE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as inhibition of L-glutamate-induced activity after 1 hr by FLIPR assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 344.46, ALogP 2.39, HBA 4, HBD 0, PSA 50.27, QED 0.79
Compound (SMILES): O=S(=O)(N1CCCC1)N1CCc2nc(C#Cc3ccccc3)sc2C1
InChIKey: AFRDXYQVLBIYMU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as inhibition of L-glutamate-induced activity after 1 hr by FLIPR assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 373.5, ALogP 2.24, HBA 4, HBD 0, PSA 53.51, QED 0.76
Compound (SMILES): O=S(=O)(C1CCCCC1)N1CCc2nc(C#Cc3ccccc3)sc2C1
InChIKey: BCCVQAODABZVGB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as inhibition of L-glutamate-induced activity after 1 hr by FLIPR assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 386.54, ALogP 3.56, HBA 4, HBD 0, PSA 50.27, QED 0.74
Compound (SMILES): O=S(=O)(C1CCCCC1)N1Cc2nc(C#Cc3ccccc3)sc2C1
InChIKey: WSRUILODYOPYGR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as potentiation of L-glutamate-induced activity after 1 hr by FLIPR assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 372.52, ALogP 3.52, HBA 4, HBD 0, PSA 50.27, QED 0.76
Compound (SMILES): O=S(=O)(N1CCCCC1)N1CCc2nc(C#Cc3ccccc3)sc2C1
InChIKey: HLZDHEMDKOSEBS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as inhibition of L-glutamate-induced activity after 1 hr by FLIPR assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 387.53, ALogP 2.63, HBA 4, HBD 0, PSA 53.51, QED 0.74
Compound (SMILES): O=S(=O)(N1CCCCC1)N1Cc2nc(C#Cc3ccccc3)sc2C1
InChIKey: ORRCPRICFMXULV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as potentiation of L-glutamate-induced activity after 1 hr by FLIPR assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 373.5, ALogP 2.59, HBA 4, HBD 0, PSA 53.51, QED 0.76
Compound (SMILES): O=C1NCCc2nc(C#Cc3ccccc3)sc21
InChIKey: WZLVLKNPYINXHX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as potentiation of L-glutamate-induced activity after 1 hr by FLIPR assay
Measurement: EC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 254.31, ALogP 1.83, HBA 3, HBD 1, PSA 41.99, QED 0.73
Compound (SMILES): CN1CCc2nc(C#Cc3ccccc3)sc2C1=O
InChIKey: FAYBGSLVWIDPPP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as potentiation of L-glutamate-induced activity after 1 hr by FLIPR assay
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 268.34, ALogP 2.17, HBA 3, HBD 0, PSA 33.2, QED 0.69
Compound (SMILES): O=C1NCCc2nc(C#Cc3cccc(F)c3)sc21
InChIKey: BNTBDLUANMYFHE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as potentiation of L-glutamate-induced activity after 1 hr by FLIPR assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 272.3, ALogP 1.97, HBA 3, HBD 1, PSA 41.99, QED 0.74
Compound (SMILES): O=C1NCCc2nc(C#Cc3cccc(Cl)c3)sc21
InChIKey: SRSBZXPZLJWCJD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as potentiation of L-glutamate-induced activity after 1 hr by FLIPR assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 288.76, ALogP 2.48, HBA 3, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): O=C1NCCc2nc(C#Cc3ccccc3F)sc21
InChIKey: OEIPDQDWGFATDE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as potentiation of L-glutamate-induced activity after 1 hr by FLIPR assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 272.3, ALogP 1.97, HBA 3, HBD 1, PSA 41.99, QED 0.74
Compound (SMILES): O=C1NCCc2nc(C#Cc3ccc(F)cc3)sc21
InChIKey: CTWLXYWBPVKYQM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as potentiation of L-glutamate-induced activity after 1 hr by FLIPR assay
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 272.3, ALogP 1.97, HBA 3, HBD 1, PSA 41.99, QED 0.74
Compound (SMILES): COc1ccccc1C#Cc1nc2c(s1)C(=O)NCC2
InChIKey: SDVOZACPIDOGAV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as potentiation of L-glutamate-induced activity after 1 hr by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.34, ALogP 1.84, HBA 4, HBD 1, PSA 51.22, QED 0.81
Compound (SMILES): Cc1cccc(C#Cc2nc3c(s2)C(=O)NCC3)c1
InChIKey: SGJUSVUONBMZDQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as potentiation of L-glutamate-induced activity after 1 hr by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 268.34, ALogP 2.14, HBA 3, HBD 1, PSA 41.99, QED 0.74
Compound (SMILES): O=C1NCCc2nc(C#Cc3cccnc3)sc21
InChIKey: LAIVMHBDWCQYSI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as potentiation of L-glutamate-induced activity after 1 hr by FLIPR assay
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 255.3, ALogP 1.22, HBA 4, HBD 1, PSA 54.88, QED 0.72
Compound (SMILES): O=C1c2sc(C#Cc3ccccc3)nc2CN1C1CCCC1
InChIKey: AGRUDEKFABIJBU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as potentiation of L-glutamate-induced activity after 1 hr by FLIPR assay
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 308.41, ALogP 3.44, HBA 3, HBD 0, PSA 33.2, QED 0.76
Compound (SMILES): O=C1c2sc(C#Cc3ccccc3)nc2CN1C1CC1
InChIKey: HRIYEGUZEJBTMT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as inhibition of L-glutamate-induced activity after 1 hr by FLIPR assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 280.35, ALogP 2.66, HBA 3, HBD 0, PSA 33.2, QED 0.75
Compound (SMILES): CN1CCc2nc(C#Cc3ccccc3)sc2C1
InChIKey: PDXAYWCWEYQJCV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as potentiation of L-glutamate-induced activity after 1 hr by FLIPR assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 254.36, ALogP 2.53, HBA 3, HBD 0, PSA 16.13, QED 0.67
Compound (SMILES): CN1CCc2nc(C#Cc3cccc(F)c3)sc2C1
InChIKey: HSMGFJOPGUKXKS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as potentiation of L-glutamate-induced activity after 1 hr by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 272.35, ALogP 2.67, HBA 3, HBD 0, PSA 16.13, QED 0.69
Compound (SMILES): CCN1CCc2nc(C#Cc3ccccc3)sc2C1
InChIKey: TVTAFNGTDKKYNE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as inhibition of L-glutamate-induced activity after 1 hr by FLIPR assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 268.38, ALogP 2.92, HBA 3, HBD 0, PSA 16.13, QED 0.74
Compound (SMILES): CCN1CCc2nc(C#Cc3cccc(F)c3)sc2C1
InChIKey: RPOGBBRGHWMBAF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as inhibition of L-glutamate-induced activity after 1 hr by FLIPR assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 286.37, ALogP 3.06, HBA 3, HBD 0, PSA 16.13, QED 0.75
Compound (SMILES): CCCCN1CCc2nc(C#Cc3ccccc3)sc2C1
InChIKey: STUYYHSINKTBAG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as potentiation of L-glutamate-induced activity after 1 hr by FLIPR assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 296.44, ALogP 3.7, HBA 3, HBD 0, PSA 16.13, QED 0.8
Compound (SMILES): CC(C)CCN1CCc2nc(C#Cc3ccccc3)sc2C1
InChIKey: BAAXXHKRHDLZMK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as potentiation of L-glutamate-induced activity after 1 hr by FLIPR assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 310.47, ALogP 3.95, HBA 3, HBD 0, PSA 16.13, QED 0.8
Compound (SMILES): CC(C)CN1CCc2nc(C#Cc3ccccc3)sc2C1
InChIKey: GEGODDDJGHCCEK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as inhibition of L-glutamate-induced activity after 1 hr by FLIPR assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 296.44, ALogP 3.56, HBA 3, HBD 0, PSA 16.13, QED 0.79
Compound (SMILES): Fc1cccc(C#Cc2nc3c(s2)CN(C2CCC2)CC3)c1
InChIKey: RIBGQZYTHLVWHH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as inhibition of L-glutamate-induced activity after 1 hr by FLIPR assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 312.41, ALogP 3.59, HBA 3, HBD 0, PSA 16.13, QED 0.75
Compound (SMILES): Fc1cccc(C#Cc2nc3c(s2)CN(C2CCCC2)CC3)c1
InChIKey: QEBQNZBNTROKNX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as inhibition of L-glutamate-induced activity after 1 hr by FLIPR assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 326.44, ALogP 3.98, HBA 3, HBD 0, PSA 16.13, QED 0.74
Compound (SMILES): Fc1cccc(C#Cc2nc3c(s2)CN(C2CCOC2)CC3)c1
InChIKey: WSMPBCKNEHARNX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as inhibition of L-glutamate-induced activity after 1 hr by FLIPR assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 328.41, ALogP 2.83, HBA 4, HBD 0, PSA 25.36, QED 0.75
Compound (SMILES): C(#Cc1nc2c(s1)CN(C1CCCCC1)CC2)c1ccccc1
InChIKey: CQLUZRGGCNPLHY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as potentiation of L-glutamate-induced activity after 1 hr by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.48, ALogP 4.23, HBA 3, HBD 0, PSA 16.13, QED 0.73
Compound (SMILES): CC(=O)N1CCc2nc(C#Cc3ccccc3)sc2C1
InChIKey: VXOTXBBKYYAFNZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as inhibition of L-glutamate-induced activity after 1 hr by FLIPR assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 282.37, ALogP 2.45, HBA 3, HBD 0, PSA 33.2, QED 0.7
Compound (SMILES): CCC(=O)N1CCc2nc(C#Cc3ccccc3)sc2C1
InChIKey: ISCNXTNBTKEYRY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as inhibition of L-glutamate-induced activity after 1 hr by FLIPR assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 296.39, ALogP 2.84, HBA 3, HBD 0, PSA 33.2, QED 0.76
Compound (SMILES): O=C(C1CC1)N1CCc2nc(C#Cc3ccccc3)sc2C1
InChIKey: JMCWYXPRTOXLSG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as inhibition of L-glutamate-induced activity after 1 hr by FLIPR assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 308.41, ALogP 2.84, HBA 3, HBD 0, PSA 33.2, QED 0.76