lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(Cc1cccc(C(=O)N(CC)Cc2ccc(CCC(=O)O)cc2)c1)C(=O)c1ccccc1
InChIKey: IAQOOLYXPHJVBK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to GST-tagged human PPARgamma LBD by ligand displacement assay
Measurement: IC50 = 56200 nM (pChEMBL 4.25)
Descriptors: MW 472.59, ALogP 5.03, HBA 3, HBD 1, PSA 77.92, QED 0.42
Compound (SMILES): O=C(O)CCc1ccc(CNC(=O)c2cccc(CNC(=O)c3ccccc3)c2)cc1
InChIKey: KOUTZTCUSIBWFB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to GST-tagged human PPARgamma LBD by ligand displacement assay
Measurement: IC50 = 62700 nM (pChEMBL 4.199999809265137)
Descriptors: MW 416.48, ALogP 3.56, HBA 3, HBD 3, PSA 95.5, QED 0.5
Compound (SMILES): COc1ccccc1/C=C1\OC(=O)C(c2ccccc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: VLSHIJIKLYYKRO-JWGURIENSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as using arachidonic acid as substrate preincubated for 5 mins prior to substrate addition measured after 2 hrs by enzyme immunoassay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 432.5, ALogP 4.61, HBA 5, HBD 0, PSA 69.67, QED 0.55
Compound (SMILES): COc1ccc(/C=C2\OC(=O)C(c3ccccc3)=C2c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: JQFWHPUQAZLZEE-JWGURIENSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as using arachidonic acid as substrate preincubated for 5 mins prior to substrate addition measured after 2 hrs by enzyme immunoassay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 432.5, ALogP 4.61, HBA 5, HBD 0, PSA 69.67, QED 0.55
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccccc3Cl)C(=O)O/C2=C\c2ccccc2)cc1
InChIKey: KBMOBKYUNOKSHD-QNGOZBTKSA-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 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 436.92, ALogP 5.25, HBA 4, HBD 0, PSA 60.44, QED 0.52
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccccc3Cl)C(=O)O/C2=C\c2cccc([N+](=O)[O-])c2)cc1
InChIKey: SVIHKQPNJWFGOY-STZFKDTASA-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 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 481.91, ALogP 5.16, HBA 6, HBD 0, PSA 103.58, QED 0.28
Compound (SMILES): COc1ccccc1/C=C1\OC(=O)C(c2ccccc2Cl)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: AHPXBIHGMIGWRA-JCMHNJIXSA-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 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 466.94, ALogP 5.26, HBA 5, HBD 0, PSA 69.67, QED 0.48
Compound (SMILES): Cc1cc(N2CC[C@H](N3CCC[C@H]3C)C2)ccc1NC(=O)c1cc(F)ccc1C
InChIKey: RTNOWHVTNCEMDM-NQIIRXRSSA-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-GHTZIAJQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG transfected in CHO cells by patch clamp assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG transfected in CHO cells by patch clamp assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
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 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): O=S(=O)(N1CCOCC1)N1CCc2nc(C#Cc3ccccc3)sc2C1
InChIKey: QOSHPJCNZIZNLZ-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 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: 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 > 10000 nM (pChEMBL 5)
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: 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 > 10000 nM (pChEMBL 5)
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: 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 > 10000 nM (pChEMBL 5)
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: 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 > 10000 nM (pChEMBL 5)
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: 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 > 10000 nM (pChEMBL 5)
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: 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 > 10000 nM (pChEMBL 5)
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: 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 > 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: 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 > 10000 nM (pChEMBL 5)
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: 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 > 10000 nM (pChEMBL 5)
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: 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 > 10000 nM (pChEMBL 5)
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: 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 > 10000 nM (pChEMBL 5)
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: 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 > 10000 nM (pChEMBL 5)
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: 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 > 10000 nM (pChEMBL 5)
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: 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 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.45, ALogP 3.44, HBA 4, HBD 0, PSA 46.09, QED 0.63
Compound (SMILES): COc1ccc(/C=C2\OC(=O)C(c3ccccc3Cl)=C2c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: ZHYHUYDRFAPDSF-JCMHNJIXSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as using arachidonic acid as substrate preincubated for 5 mins prior to substrate addition measured after 2 hrs by enzyme immunoassay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 466.94, ALogP 5.26, HBA 5, HBD 0, PSA 69.67, QED 0.48
Compound (SMILES): COC1(C)OC(=O)C(c2ccccc2Cl)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: BLLSWSNQQQMMQC-UHFFFAOYSA-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 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 392.86, ALogP 3.57, HBA 5, HBD 0, PSA 69.67, QED 0.74
Compound (SMILES): COc1ccccc1/C=C1\OC(=O)C(c2ccc(F)cc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: SALHIMSPRPAMBI-JCMHNJIXSA-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 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 450.49, ALogP 4.75, HBA 5, HBD 0, PSA 69.67, QED 0.53
Compound (SMILES): COc1cc(/C=C2\OC(=O)C(c3ccc(F)cc3)=C2c2ccc(S(C)(=O)=O)cc2)ccc1O
InChIKey: LCGFGKCSZRITGJ-HMAPJEAMSA-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 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 466.49, ALogP 4.45, HBA 6, HBD 1, PSA 89.9, QED 0.56
Compound (SMILES): CC(C)[C@H](NC(=O)c1ncc(-c2ccc(Nc3nc4ccc(F)cc4s3)cc2)s1)C(=O)O
InChIKey: MBSVRVAKCXAAHO-SFHVURJKSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 using [14C]-oleoylCoA/diolein as substrate assessed as formation of [14C]triglyceride after 10 mins by scintillation counting analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 470.55, ALogP 5.14, HBA 7, HBD 3, PSA 104.21, QED 0.35
Compound (SMILES): CC(C)[C@H](NC(=O)c1ncc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)s1)C(=O)O
InChIKey: FSVURWKOYFCTTR-SFHVURJKSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 using [14C]-oleoylCoA/diolein as substrate assessed as formation of [14C]triglyceride after 10 mins by scintillation counting analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 506.51, ALogP 5.31, HBA 5, HBD 4, PSA 120.42, QED 0.35
Compound (SMILES): CC(C)[C@H](NC(=O)c1ncc(-c2ccc(NC(=O)Nc3ccccc3Cl)cc2)s1)C(=O)O
InChIKey: JZXJPQBKISKEBV-SFHVURJKSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 using [14C]-oleoylCoA/diolein as substrate assessed as formation of [14C]triglyceride after 10 mins by scintillation counting analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 472.95, ALogP 4.95, HBA 5, HBD 4, PSA 120.42, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(-c3cnc(C(=O)N[C@H](C(=O)O)C(C)C)s3)cc2)cc1C
InChIKey: YBRHDGPYUFJORR-FQEVSTJZSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 using [14C]-oleoylCoA/diolein as substrate assessed as formation of [14C]triglyceride after 10 mins by scintillation counting analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 466.56, ALogP 4.91, HBA 5, HBD 4, PSA 120.42, QED 0.39
Compound (SMILES): CC(C)[C@H](NC(=O)c1ncc(-c2ccc(NC(=O)Nc3ccccc3Oc3ccccc3)cc2)s1)C(=O)O
InChIKey: LVPSTKBUQDSCIC-DEOSSOPVSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 using [14C]-oleoylCoA/diolein as substrate assessed as formation of [14C]triglyceride after 10 mins by scintillation counting analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 530.61, ALogP 6.09, HBA 6, HBD 4, PSA 129.65, QED 0.21
Compound (SMILES): CC(C)[C@H](NC(=O)c1ncc(-c2ccc(NC(=O)Nc3ccc(Cl)cc3Oc3ccccc3)cc2)s1)C(=O)O
InChIKey: HVRPUYBJQWUMTD-DEOSSOPVSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 using [14C]-oleoylCoA/diolein as substrate assessed as formation of [14C]triglyceride after 10 mins by scintillation counting analysis
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 565.05, ALogP 6.74, HBA 6, HBD 4, PSA 129.65, QED 0.18
Compound (SMILES): CC(C)[C@H](NC(=O)c1ncc(-c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)s1)C(=O)O
InChIKey: AHIHVIBJRODFKL-NRFANRHFSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 using [14C]-oleoylCoA/diolein as substrate assessed as formation of [14C]triglyceride after 10 mins by scintillation counting analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 479.6, ALogP 5.2, HBA 5, HBD 3, PSA 108.39, QED 0.43
Compound (SMILES): CC(C)[C@H](NC(=O)c1ncc(-c2ccc(NC(=O)CCC3CCCCC3)cc2)s1)C(=O)O
InChIKey: GCZBIPHLLKXZFW-NRFANRHFSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 using [14C]-oleoylCoA/diolein as substrate assessed as formation of [14C]triglyceride after 10 mins by scintillation counting analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 457.6, ALogP 4.95, HBA 5, HBD 3, PSA 108.39, QED 0.49
Compound (SMILES): CC(C)[C@H](NC(=O)c1ncc(-c2ccc(NC(=O)C3CCC(F)(F)CC3)cc2)s1)C(=O)O
InChIKey: BSBNHRIHRUYWIG-KRWDZBQOSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 using [14C]-oleoylCoA/diolein as substrate assessed as formation of [14C]triglyceride after 10 mins by scintillation counting analysis
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 465.52, ALogP 4.41, HBA 5, HBD 3, PSA 108.39, QED 0.56
Compound (SMILES): CCCCc1ccc(C(=O)Nc2ccc(-c3cnc(C(=O)N[C@H](C(=O)O)C(C)C)s3)cc2)nc1
InChIKey: AVKOMOBRQKAUFY-NRFANRHFSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 using [14C]-oleoylCoA/diolein as substrate assessed as formation of [14C]triglyceride after 10 mins by scintillation counting analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 480.59, ALogP 4.64, HBA 6, HBD 3, PSA 121.28, QED 0.39
Compound (SMILES): CC(C)[C@H](NC(=O)c1ncc(-c2ccc(NC(=O)c3ccc(C(C)(C)C#N)cc3)cc2)s1)C(=O)O
InChIKey: ZFWHVFBLZMTNGM-NRFANRHFSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 using [14C]-oleoylCoA/diolein as substrate assessed as formation of [14C]triglyceride after 10 mins by scintillation counting analysis
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 490.59, ALogP 4.7, HBA 6, HBD 3, PSA 132.18, QED 0.42
Compound (SMILES): CCC(C#N)(CC)c1ccc(C(=O)Nc2ccc(-c3cnc(C(=O)N[C@H](C(=O)O)C(C)C)s3)cc2)cc1
InChIKey: JYOJIQDLJSSXKJ-QHCPKHFHSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 using [14C]-oleoylCoA/diolein as substrate assessed as formation of [14C]triglyceride after 10 mins by scintillation counting analysis
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 518.64, ALogP 5.48, HBA 6, HBD 3, PSA 132.18, QED 0.33
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: 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 > 10000 nM (pChEMBL 5)
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: 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 > 10000 nM (pChEMBL 5)
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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 > 10000 nM (pChEMBL 5)
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: 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 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: 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 > 10000 nM (pChEMBL 5)
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: 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 > 10000 nM (pChEMBL 5)
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: 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 > 10000 nM (pChEMBL 5)
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: 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 > 10000 nM (pChEMBL 5)
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: 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 > 10000 nM (pChEMBL 5)
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: 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 > 10000 nM (pChEMBL 5)
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: 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 > 10000 nM (pChEMBL 5)
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: 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 > 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: 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 > 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: 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 > 10000 nM (pChEMBL 5)
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: 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 > 10000 nM (pChEMBL 5)
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: 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 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: 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 > 10000 nM (pChEMBL 5)
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: 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 > 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: 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 268.38, 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: 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 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: 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 > 10000 nM (pChEMBL 5)
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: 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 > 10000 nM (pChEMBL 5)
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: 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 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: 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 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: 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 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: 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 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: 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 > 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: 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 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: 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 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: 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 308.41, ALogP 2.84, HBA 3, HBD 0, PSA 33.2, QED 0.76
Compound (SMILES): CC1CC1C(=O)N1CCc2nc(C#Cc3ccccc3)sc2C1
InChIKey: UVAKOLFADYFKAQ-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.43, ALogP 3.08, HBA 3, HBD 0, PSA 33.2, QED 0.76
Compound (SMILES): O=C(C1CC12CCC2)N1CCc2nc(C#Cc3ccccc3)sc2C1
InChIKey: JJRPUALDNLESPL-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.47, ALogP 3.62, HBA 3, HBD 0, PSA 33.2, QED 0.74
Compound (SMILES): O=C(C1CCC1)N1CCc2nc(C#Cc3ccccc3)sc2C1
InChIKey: RMVXVAVGZPZRGU-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 322.43, ALogP 3.23, HBA 3, HBD 0, PSA 33.2, QED 0.76
Compound (SMILES): CC1CC(C(=O)N2CCc3nc(C#Cc4ccccc4)sc3C2)C1
InChIKey: JQQTVPFJENLABZ-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.46, ALogP 3.47, HBA 3, HBD 0, PSA 33.2, QED 0.75
Compound (SMILES): CC1CC(C(=O)N2CCc3nc(C#Cc4cccc(F)c4)sc3C2)C1
InChIKey: YUFBMWFDLBLHFG-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.45, ALogP 3.61, HBA 3, HBD 0, PSA 33.2, QED 0.73
Compound (SMILES): O=C(C1CC(F)C1)N1CCc2nc(C#Cc3ccccc3)sc2C1
InChIKey: PWFVUMZSGRRASJ-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.42, ALogP 3.18, HBA 3, HBD 0, PSA 33.2, QED 0.75
Compound (SMILES): O=C(C1CC(F)(F)C1)N1CCc2nc(C#Cc3ccccc3)sc2C1
InChIKey: ZYNLKOBSABPBTP-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.41, ALogP 3.47, HBA 3, HBD 0, PSA 33.2, QED 0.73
Compound (SMILES): O=C(C1CC(F)(F)C1)N1CCc2nc(C#Cc3cccc(F)c3)sc2C1
InChIKey: IXLFGTLICMOEJQ-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.4, ALogP 3.61, HBA 3, HBD 0, PSA 33.2, QED 0.71
Compound (SMILES): O=C(C1CC(F)(F)C1)N1CCc2nc(C#Cc3ccc(F)cc3)sc2C1
InChIKey: DYYLIXFEKVRKRW-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.4, ALogP 3.61, HBA 3, HBD 0, PSA 33.2, QED 0.71
Compound (SMILES): COC1CC(C(=O)N2CCc3nc(C#Cc4ccccc4)sc3C2)C1
InChIKey: VRRRZGZBXPKITI-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.46, ALogP 2.85, HBA 4, HBD 0, PSA 42.43, QED 0.78
Compound (SMILES): O=C(C1CCCC1)N1CCc2nc(C#Cc3ccccc3)sc2C1
InChIKey: SWTLXBNFAVZGCX-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.46, ALogP 3.62, HBA 3, HBD 0, PSA 33.2, QED 0.75
Compound (SMILES): O=C(C1CCOC1)N1CCc2nc(C#Cc3ccccc3)sc2C1
InChIKey: VDPVHWGVEQPQDX-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.43, ALogP 2.46, HBA 4, HBD 0, PSA 42.43, QED 0.75
Compound (SMILES): O=C(C1CCCO1)N1CCc2nc(C#Cc3ccccc3)sc2C1
InChIKey: BCAYLBZLRCQCJZ-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.43, ALogP 2.61, HBA 4, HBD 0, PSA 42.43, QED 0.75
Compound (SMILES): O=C(C1CCCCC1)N1CCc2nc(C#Cc3ccccc3)sc2C1
InChIKey: DNKIQTADLDZPMA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.49, ALogP 4.01, HBA 3, HBD 0, PSA 33.2, QED 0.73
Compound (SMILES): O=C(C1CCC(F)(F)CC1)N1CCc2nc(C#Cc3ccccc3)sc2C1
InChIKey: LVFFDIKQDLNPRW-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.47, ALogP 4.25, HBA 3, HBD 0, PSA 33.2, QED 0.69
Compound (SMILES): CC1CCC(C(=O)N2CCc3nc(C#Cc4ccccc4)sc3C2)CC1
InChIKey: LTRWRIPIPVFKAH-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.51, ALogP 4.25, HBA 3, HBD 0, PSA 33.2, QED 0.71
Compound (SMILES): CC1CCCC(C(=O)N2CCc3nc(C#Cc4ccccc4)sc3C2)C1
InChIKey: GCWNPFXYRDYOET-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.51, ALogP 4.25, HBA 3, HBD 0, PSA 33.2, QED 0.71
Compound (SMILES): O=C(C1CCOCC1)N1CCc2nc(C#Cc3ccccc3)sc2C1
InChIKey: KQKPVCGJJJFHIW-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.46, ALogP 2.85, HBA 4, HBD 0, PSA 42.43, QED 0.74
Compound (SMILES): O=C(C1CCCCO1)N1CCc2nc(C#Cc3ccccc3)sc2C1
InChIKey: HPHNVEMVLCFGPW-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.46, ALogP 3, HBA 4, HBD 0, PSA 42.43, QED 0.74
Compound (SMILES): O=C(CC1CCOCC1)N1CCc2nc(C#Cc3ccccc3)sc2C1
InChIKey: JBDNMFRYSAWNNE-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.49, ALogP 3.24, HBA 4, HBD 0, PSA 42.43, QED 0.77
Compound (SMILES): O=C([C@H]1CC2CCC1C2)N1CCc2nc(C#Cc3ccccc3)sc2C1
InChIKey: VDONLXKRWQWXBB-ABHNRTSZSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.5, ALogP 3.86, HBA 3, HBD 0, PSA 33.2, QED 0.72
Compound (SMILES): CN1CCC(C(=O)N2CCc3nc(C#Cc4ccccc4)sc3C2)CC1
InChIKey: LWSXGYHHSXDFIC-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.5, ALogP 2.77, HBA 4, HBD 0, PSA 36.44, QED 0.73
Compound (SMILES): O=C(c1cnc(C#Cc2ccccc2)s1)N1CCCCC1
InChIKey: RKNXXSOFHBIZJU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of mGlu5 receptor (unknown origin)
Measurement: EC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 296.4, ALogP 3.17, HBA 3, HBD 0, PSA 33.2, QED 0.76
Compound (SMILES): C[C@@]1(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)COC(N)=N1
InChIKey: ZMKAMDGWIKQUEJ-INIZCTEOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using MR121-labeled WSEVNLDAEFRC peptide as substrate incubated for 4 mins prior to substrate addition measured after 2 mins by fluorescence assay
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 330.78, ALogP 2.55, HBA 5, HBD 2, PSA 89.6, QED 0.9
Compound (SMILES): CC1(c2cccc(NC(=O)c3ccccn3)c2)CSC(N)=N1
InChIKey: JFCOBIVMEHQRGN-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using MR121-labeled WSEVNLDAEFRC peptide as substrate incubated for 4 mins prior to substrate addition measured after 2 mins by fluorescence assay
Measurement: IC50 = 8980 nM (pChEMBL 5.050000190734863)
Descriptors: MW 312.4, ALogP 2.61, HBA 5, HBD 2, PSA 80.37, QED 0.91
Compound (SMILES): CN1C(=O)C(C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)N=C1N
InChIKey: GTDYUUXEUKWIMF-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using MR121-labeled WSEVNLDAEFRC peptide as substrate incubated for 4 mins prior to substrate addition measured after 2 mins by fluorescence assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 357.8, ALogP 1.99, HBA 5, HBD 2, PSA 100.68, QED 0.88