lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N[C@@H](CCP(=O)(O)CCCC(=O)O)C(=O)O
InChIKey: UWTAKVXESRYQRN-LURJTMIESA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Agonist activity at rat mGlu4 receptor expressed in HEK293 cells co-transfected with G-protein alpha and EAAC1 assessed as increase in intracellular inositol phosphate accumulation after 1 hr by scintillation counting
Measurement: EC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 253.19, ALogP -0.08, HBA 4, HBD 4, PSA 137.92, QED 0.44
Compound (SMILES): N[C@@H](CCP(=O)(O)/C=C/C(=O)O)C(=O)O
InChIKey: YSSZPJMQTGZZCC-FYTLMZHYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Agonist activity at rat mGlu4 receptor expressed in HEK293 cells co-transfected with G-protein alpha and EAAC1 assessed as increase in intracellular inositol phosphate accumulation after 1 hr by scintillation counting
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 237.15, ALogP -0.34, HBA 4, HBD 4, PSA 137.92, QED 0.37
Compound (SMILES): N[C@@H](CCP(=O)(O)CCP(=O)(O)O)C(=O)O
InChIKey: VWCVVQHTGLXCCJ-YFKPBYRVSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70579
Assay: Agonist activity at rat mGlu8 receptor expressed in HEK293 cells co-transfected with G-protein alpha and EAAC1 assessed as increase in intracellular inositol phosphate accumulation after 1 hr by scintillation counting
Measurement: EC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 275.13, ALogP -0.76, HBA 4, HBD 5, PSA 158.15, QED 0.38
Compound (SMILES): COc1cccc2c1C(=O)CC1(CCN(C(=O)c3ccc4[nH]c(-c5ccccn5)nc4c3)CC1)O2
InChIKey: XFQOJVQMPGVBGU-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2 expressed in CHO cells after 1 hr by fluorescence reader
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 468.51, ALogP 4.27, HBA 6, HBD 1, PSA 97.41, QED 0.48
Compound (SMILES): COc1cccc2c1C(=O)CC1(CCN(C(=O)c3ccc4[nH]c(-c5cccnc5)nc4c3)CC1)O2
InChIKey: LZHLQEZPYNHOMS-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2 expressed in CHO cells after 1 hr by fluorescence reader
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 468.51, ALogP 4.27, HBA 6, HBD 1, PSA 97.41, QED 0.48
Compound (SMILES): COc1cccc2c1C(=O)CC1(CCN(C(=O)c3ccc4[nH]c(-c5ccncc5)nc4c3)CC1)O2
InChIKey: PEEIUEUCDYOHKV-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2 expressed in CHO cells after 1 hr by fluorescence reader
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 468.51, ALogP 4.27, HBA 6, HBD 1, PSA 97.41, QED 0.48
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(CCC2CCN(C(=O)c3ccccc3)CC2)C1
InChIKey: MCEPAFGIBULHLP-XMMPIXPASA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2B receptor expressed in HEK293-EBNA cells
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 530.59, ALogP 3.57, HBA 4, HBD 2, PSA 81.75, QED 0.55
Compound (SMILES): O[C@H]1CCC[C@@H]1N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1
InChIKey: UFZFALKWYRNPQE-PMACEKPBSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of p38beta assessed as gamma-[33P]ATP incorporation by scintillation counting
Measurement: IC50 = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 423.95, ALogP 4.28, HBA 5, HBD 2, PSA 77.93, QED 0.65
Compound (SMILES): Clc1ccc(-c2n[nH]c(C3CCN(Cc4ccncc4)CC3)c2-c2ccncn2)cc1
InChIKey: IZRFLJUDLAUAAE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of p38beta assessed as gamma-[33P]ATP incorporation by scintillation counting
Measurement: IC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 430.94, ALogP 4.96, HBA 5, HBD 1, PSA 70.59, QED 0.48
Compound (SMILES): CC(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1
InChIKey: DFWNNELCVCRXRQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of p38beta assessed as gamma-[33P]ATP incorporation by scintillation counting
Measurement: IC50 = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 381.87, ALogP 3.91, HBA 4, HBD 1, PSA 74.77, QED 0.75
Compound (SMILES): O=C(CO)N1CCC(c2n[nH]c(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1
InChIKey: CATQHDWESBRRQA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of p38beta assessed as gamma-[33P]ATP incorporation by scintillation counting
Measurement: IC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 397.87, ALogP 2.89, HBA 5, HBD 2, PSA 95, QED 0.71
Compound (SMILES): COCC(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1
InChIKey: XQLLZNCBCXQAPA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of p38beta assessed as gamma-[33P]ATP incorporation by scintillation counting
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 411.89, ALogP 3.54, HBA 5, HBD 1, PSA 84, QED 0.69
Compound (SMILES): COc1ccc2c(c1)CC(CCN(C)C)=C2[C@@H](C)c1cnccn1
InChIKey: PIHREWZGYZJCNQ-AWEZNQCLSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity at M1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 323.44, ALogP 3.55, HBA 4, HBD 0, PSA 38.25, QED 0.81
Compound (SMILES): COc1nccnc1[C@H](C)C1=C(CCN(C)C)Cc2cc(C)ccc21
InChIKey: LHYWGVZKOTTYSZ-OAHLLOKOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.47, ALogP 3.86, HBA 4, HBD 0, PSA 38.25, QED 0.8
Compound (SMILES): COc1ccc2c(c1)CC(CCN(C)C)=C2[C@@H](C)c1nccnc1OC
InChIKey: AIGMIQVSRPRWAQ-CQSZACIVSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity at M1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 353.47, ALogP 3.56, HBA 5, HBD 0, PSA 47.48, QED 0.76
Compound (SMILES): COc1nccnc1[C@H](C)C1=C(CCN(C)C)Cc2cc(F)ccc21
InChIKey: ABDWUBPDHWDFCV-CYBMUJFWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.43, ALogP 3.69, HBA 4, HBD 0, PSA 38.25, QED 0.8
Compound (SMILES): C[C@H](C1=C(CCN(C)C)Cc2cc(F)ccc21)c1nccs1
InChIKey: IBILQKIYEWGQDQ-GFCCVEGCSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity at M1 receptor
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 316.44, ALogP 4.35, HBA 3, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): Cc1ccc2c(c1)CC(CCN(C)C)=C2[C@@H](C)c1nccs1
InChIKey: PKONXOYDGGORHO-CQSZACIVSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity at M1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 312.48, ALogP 4.52, HBA 3, HBD 0, PSA 16.13, QED 0.81
Compound (SMILES): CC(C)(C)c1ccc(-c2cn3cccc(N4CCN(Cc5c[nH]c(=O)[nH]c5=O)CC4)c3n2)cc1
InChIKey: XURGKEWTAREMQZ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]D-Trp6-GnRH from rat recombinant GNRH receptor by scintillation counting
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 458.57, ALogP 3, HBA 6, HBD 2, PSA 89.5, QED 0.49
Compound (SMILES): CCn1cc(CN2CCN(c3cccn4cc(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c(=O)[nH]c1=O
InChIKey: AFAITHRNRONGKR-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]D-Trp6-GnRH from rat recombinant GNRH receptor by scintillation counting
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 486.62, ALogP 3.49, HBA 7, HBD 1, PSA 78.64, QED 0.47
Compound (SMILES): CC(C)(C)c1ccc(-c2cn3cccc(N4CCN(Cc5cnc6ccccc6n5)CC4)c3n2)cc1
InChIKey: WOAMDMFWAMZNGK-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]D-Trp6-GnRH from rat recombinant GNRH receptor by scintillation counting
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 476.63, ALogP 5.56, HBA 6, HBD 0, PSA 49.56, QED 0.34
Compound (SMILES): CC(C)(C)c1ccc(-c2cn3cccc(N4CCN(Cc5ccc6nccnc6c5)CC4)c3n2)cc1
InChIKey: GZNCTLDXQUBFSD-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]D-Trp6-GnRH from rat recombinant GNRH receptor by scintillation counting
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 476.63, ALogP 5.56, HBA 6, HBD 0, PSA 49.56, QED 0.34
Compound (SMILES): NCCCCN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21
InChIKey: WVLHHLRVNDMIAR-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of 12G5-PE binding to CXCR4 in human U266B1 cells assessed as cell viability incubated for 1 hr by DAPI staining based flow cytometric analysis
Measurement: IC50 = 57.51 nM (pChEMBL 7.239999771118164)
Descriptors: MW 349.48, ALogP 3.58, HBA 4, HBD 2, PSA 70.83, QED 0.64
Compound (SMILES): CC(=O)NC(C)(C)[C@@H]1CC2(CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)c2cc(Cl)c(C)cc21
InChIKey: KMNARKQYUZICHM-ZRRKCSAHSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in CHO cells assessed as stimulation of intracellular cAMP accumulation
Measurement: EC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 600.19, ALogP 6.7, HBA 3, HBD 1, PSA 52.65, QED 0.43
Compound (SMILES): CC(=O)NC(C)(C)[C@H]1CC2(CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)c2cc(Cl)c(C)cc21
InChIKey: KMNARKQYUZICHM-REUBFRLUSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in CHO cells assessed as stimulation of intracellular cAMP accumulation
Measurement: EC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 600.19, ALogP 6.7, HBA 3, HBD 1, PSA 52.65, QED 0.43
Compound (SMILES): CC(=O)NC(C)(C)[C@@H]1CC2(CCN(C(=O)[C@H]3CN(C(C)(C)C)C[C@@H]3c3ccc(F)cc3F)CC2)c2cc(Cl)c(C)cc21
InChIKey: KMNARKQYUZICHM-FULLSBAXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in CHO cells assessed as stimulation of intracellular cAMP accumulation
Measurement: EC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 600.19, ALogP 6.7, HBA 3, HBD 1, PSA 52.65, QED 0.43
Compound (SMILES): CC(=O)NC(C)(C)[C@H]1CC2(CCN(C(=O)[C@H]3CN(C(C)(C)C)C[C@@H]3c3ccc(F)cc3F)CC2)c2cc(Cl)c(C)cc21
InChIKey: KMNARKQYUZICHM-PBWSGDRGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in CHO cells assessed as stimulation of intracellular cAMP accumulation
Measurement: EC50 = 37.2 nM (pChEMBL 7.429999828338623)
Descriptors: MW 600.19, ALogP 6.7, HBA 3, HBD 1, PSA 52.65, QED 0.43
Compound (SMILES): N[C@@H](CCP(=O)(O)CC(Cl)C(=O)O)C(=O)O
InChIKey: FQUOPRSIELVFTB-AKGZTFGVSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Agonist activity at rat mGlu4 receptor expressed in HEK293 cells co-transfected with G-protein alpha and EAAC1 assessed as increase in intracellular inositol phosphate accumulation after 1 hr by scintillation counting
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 273.61, ALogP -0.25, HBA 4, HBD 4, PSA 137.92, QED 0.37
Compound (SMILES): CC(CP(=O)(O)CC[C@H](N)C(=O)O)C(=O)O
InChIKey: XJLAKNBTWHOYHE-GDVGLLTNSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70579
Assay: Agonist activity at rat mGlu8 receptor expressed in HEK293 cells co-transfected with G-protein alpha and EAAC1 assessed as increase in intracellular inositol phosphate accumulation after 1 hr by scintillation counting
Measurement: EC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 253.19, ALogP -0.22, HBA 4, HBD 4, PSA 137.92, QED 0.46
Compound (SMILES): N[C@@H](CCP(=O)(O)CC(CCO)C(=O)O)C(=O)O
InChIKey: IPELLEGLRZLYPW-MLWJPKLSSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70579
Assay: Agonist activity at rat mGlu8 receptor expressed in HEK293 cells co-transfected with G-protein alpha and EAAC1 assessed as increase in intracellular calcium level after 1 hr by fluorescence microplate reader
Measurement: EC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 283.22, ALogP -0.86, HBA 5, HBD 5, PSA 158.15, QED 0.34
Compound (SMILES): N[C@@H](CCP(=O)(O)CC(CC(=O)O)C(=O)O)C(=O)O
InChIKey: PGKLRXONCFHSCZ-GDVGLLTNSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Agonist activity at rat mGlu4 receptor expressed in HEK293 cells co-transfected with G-protein alpha and EAAC1 assessed as increase in intracellular inositol phosphate accumulation after 1 hr by scintillation counting
Measurement: EC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 297.2, ALogP -0.77, HBA 5, HBD 5, PSA 175.22, QED 0.34
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)C(=O)O)C(=O)O
InChIKey: SOZDQFDBWAJREO-FWRGRRDFSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70579
Assay: Agonist activity at rat mGlu8 receptor expressed in HEK293 cells co-transfected with G-protein alpha and EAAC1 assessed as increase in intracellular calcium level after 1 hr by fluorescence microplate reader
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 241.14, ALogP -1.54, HBA 5, HBD 5, PSA 158.15, QED 0.35
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCO)S(C)(=O)=O)c(C3CC3)cc12
InChIKey: WTDWVLJJJOTABN-UHFFFAOYSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A polymerase infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 446.5, ALogP 3.23, HBA 5, HBD 2, PSA 99.85, QED 0.58
Compound (SMILES): CN(C)C(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1
InChIKey: AAZAJVOLEKFYBH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of p38beta assessed as gamma-[33P]ATP incorporation by scintillation counting
Measurement: IC50 = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 410.91, ALogP 4.05, HBA 4, HBD 1, PSA 78.01, QED 0.71
Compound (SMILES): CS(=O)(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1
InChIKey: UIJUQGQHLFYFLE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of p38beta assessed as gamma-[33P]ATP incorporation by scintillation counting
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 417.92, ALogP 3.33, HBA 5, HBD 1, PSA 91.84, QED 0.7
Compound (SMILES): COc1ccc2c(c1)CC(CCN(C)C)=C2[C@@H](C)c1nccs1
InChIKey: YYRVJJWBIQUZNR-CYBMUJFWSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity at M1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 328.48, ALogP 4.22, HBA 4, HBD 0, PSA 25.36, QED 0.79
Compound (SMILES): CCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CC(=O)OC)c3)c2n1
InChIKey: MXILFZWMVNDOIZ-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at TLR8
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.42, ALogP 1.64, HBA 8, HBD 2, PSA 125.12, QED 0.45
Compound (SMILES): Cc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCc3nc(-c4ccc(Cl)cc4)oc3C)cc2)cc1
InChIKey: QNBMJPHGJSBCGA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma LBD (176-477) expressed in HEK293 cells coexpressing GAL4-DBD by transactivation assay
Measurement: EC50 = 75.4 nM (pChEMBL 7.119999885559082)
Descriptors: MW 535, ALogP 6.32, HBA 6, HBD 1, PSA 102.1, QED 0.25
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(-c4cc[nH]n4)ccc2O3)cc2cn[nH]c12
InChIKey: AJCNVEKYUXNXSH-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2 expressed in CHO cells after 1 hr by fluorescence reader
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 441.49, ALogP 3.9, HBA 5, HBD 2, PSA 103.97, QED 0.49
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(-c4ccn(C)n4)ccc2O3)cc2cn[nH]c12
InChIKey: OUTOUIHMLWJXDL-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2 expressed in CHO cells after 1 hr by fluorescence reader
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 455.52, ALogP 3.91, HBA 6, HBD 1, PSA 93.11, QED 0.49
Compound (SMILES): Cc1cc(-c2ccc3c(c2)C(=O)CC2(CCN(C(=O)c4cc(C)c5[nH]ncc5c4)CC2)O3)n[nH]1
InChIKey: ZNMOEZVRJKKEJI-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2 expressed in CHO cells after 1 hr by fluorescence reader
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 455.52, ALogP 4.21, HBA 5, HBD 2, PSA 103.97, QED 0.47
Compound (SMILES): Cc1nc(-c2ccc3c(c2)C(=O)CC2(CCN(C(=O)c4cc(C)c5[nH]ncc5c4)CC2)O3)co1
InChIKey: JCGKXLHCKHTFOC-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2 expressed in CHO cells after 1 hr by fluorescence reader
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 456.5, ALogP 4.47, HBA 6, HBD 1, PSA 101.32, QED 0.48
Compound (SMILES): C#CCN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: UUGVUWJWRVIDOL-UOYPZJKHSA-N
Target: tRNA (cytosine(38)-C(5))-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O14717
Assay: Inhibition of full length human N-terminal his6-tagged DNMT2 expressed in Escherichia coli Rosetta2(DE3)pLysS by isothermal titration calorimetry assay
Measurement: IC50 = 77100 nM (pChEMBL 4.110000133514404)
Descriptors: MW 405.42, ALogP -2.24, HBA 11, HBD 5, PSA 185.87, QED 0.3
Compound (SMILES): O=C(O)COc1nn(Cc2ccccc2)c2ccccc12
InChIKey: BYFMCKSPFYVMOU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 282.3, ALogP 2.55, HBA 4, HBD 1, PSA 64.35, QED 0.78
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(CCC2CCN(C(=O)c3ccccc3F)CC2)C1
InChIKey: XSXFFJJDVGJPJE-JOCHJYFZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2B receptor expressed in HEK293-EBNA cells
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 548.58, ALogP 3.71, HBA 4, HBD 2, PSA 81.75, QED 0.49
Compound (SMILES): CN1CCN(c2ccc(NC(=O)Nc3ccc(-c4nc(N5C6CCC5COC6)nc(N5C6CCC5COC6)n4)cc3)cc2)CC1
InChIKey: HJOMTSHJHSGRKP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 15 to 30 mins by fluorescence polarization assay
Measurement: IC50 = 899 nM (pChEMBL 6.050000190734863)
Descriptors: MW 611.75, ALogP 3.67, HBA 10, HBD 2, PSA 111.22, QED 0.43
Compound (SMILES): Cc1cccc(N2CCN([C@@H](Cc3ccc(OCCc4nc(-c5ccccc5)oc4C)cc3)C(=O)O)CC2)c1
InChIKey: YSIKJTJEIXXRFY-PMERELPUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human GAL4-tagged PPARgamma chimeric receptor expressed in HEK cells by transactivation assay
Measurement: EC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 525.65, ALogP 5.4, HBA 6, HBD 1, PSA 79.04, QED 0.3
Compound (SMILES): Cc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCc3nc(-c4ccc(Cl)cc4)oc3C)cc2)cc1
InChIKey: VRDAVFHETQPZNA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma LBD (176-477) expressed in HEK293 cells coexpressing GAL4-DBD by transactivation assay
Measurement: EC50 = 41.5 nM (pChEMBL 7.380000114440918)
Descriptors: MW 520.97, ALogP 6.28, HBA 6, HBD 1, PSA 102.1, QED 0.28
Compound (SMILES): Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCCc3nc(-c4ccc(Cl)cc4)oc3C)c2)cc1
InChIKey: UQBCHBGORUKRAW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma LBD (176-477) expressed in HEK293 cells coexpressing GAL4-DBD by transactivation assay
Measurement: EC50 = 141.2 nM (pChEMBL 6.849999904632568)
Descriptors: MW 535, ALogP 6.32, HBA 6, HBD 1, PSA 102.1, QED 0.25
Compound (SMILES): Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3nc(-c4ccc(Cl)cc4)oc3C)c2)cc1
InChIKey: HUZRXZVIBUNCKL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma LBD (176-477) expressed in HEK293 cells coexpressing GAL4-DBD by transactivation assay
Measurement: EC50 = 1321 nM (pChEMBL 5.880000114440918)
Descriptors: MW 520.97, ALogP 6.28, HBA 6, HBD 1, PSA 102.1, QED 0.28
Compound (SMILES): CCC(=O)N(Cc1cccc(CNC(=N)N)c1)C1CCN(CCc2ccccc2)CC1
InChIKey: AQTLLNFIIZDSEL-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 421.59, ALogP 3.12, HBA 3, HBD 3, PSA 85.45, QED 0.43
Compound (SMILES): CCC(=O)/C(=C\c1cccc(CNC(=N)N)c1)C1CCN(CCc2ccccc2)CC1
InChIKey: LXDISLJEMANODO-MOHJPFBDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 5820 nM (pChEMBL 5.239999771118164)
Descriptors: MW 418.59, ALogP 3.99, HBA 3, HBD 3, PSA 82.21, QED 0.33
Compound (SMILES): CCC(=O)/C(=C/c1cccc(CNC(=N)N)c1)C1CCN(CCc2ccccc2)CC1
InChIKey: LXDISLJEMANODO-HKOYGPOVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 4750 nM (pChEMBL 5.320000171661377)
Descriptors: MW 418.59, ALogP 3.99, HBA 3, HBD 3, PSA 82.21, QED 0.33
Compound (SMILES): CCC(=O)N(Cc1cccc(C)c1)C1CCN(CCc2ccccc2)CC1
InChIKey: MZSFZQSYRHNECT-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 364.53, ALogP 4.44, HBA 2, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): Cc1ncc(-c2ccc3c(c2)C(=O)CC2(CCN(C(=O)c4cc(C)c5[nH]ncc5c4)CC2)O3)o1
InChIKey: ZSBGSQQUYYBHSW-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2 expressed in CHO cells after 1 hr by fluorescence reader
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 456.5, ALogP 4.47, HBA 6, HBD 1, PSA 101.32, QED 0.48
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)C(=O)CC1(CCN(C(=O)c3cc(C)c4[nH]ncc4c3)CC1)O2
InChIKey: NGINKMCRRVENRK-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2 expressed in CHO cells after 1 hr by fluorescence reader
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 470.53, ALogP 4.78, HBA 6, HBD 1, PSA 101.32, QED 0.45
Compound (SMILES): Cn1cc(-c2cc3c(cn2)OC2(CCN(C(=O)c4ccc5[nH]c(-c6ccn(C)n6)nc5c4)CC2)CC3=O)cn1
InChIKey: OJCZPSYOVCZKPH-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2 expressed in CHO cells after 1 hr by fluorescence reader
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 522.57, ALogP 3.4, HBA 9, HBD 1, PSA 123.82, QED 0.39
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(-c4cnn(C)c4)ncc2O3)cc2cn[nH]c12
InChIKey: SMKSEYJDISZNOS-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2 expressed in CHO cells after 1 hr by fluorescence reader
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 456.51, ALogP 3.31, HBA 7, HBD 1, PSA 106, QED 0.5
Compound (SMILES): C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MEFKEPWMEQBLKI-AIRLBKTGSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Activity of human wild type PNMT assessed as phenylethanolamine methylation
Measurement: Kd = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 398.45, ALogP -3.26, HBA 11, HBD 4, PSA 185.46, QED 0.34
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(CCC2CCN(C(=O)c3cccc(F)c3)CC2)C1
InChIKey: DDBOUEPFMQWUEU-XMMPIXPASA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2B receptor expressed in HEK293 cells assessed as inhibition of MCP1-induced increase in intracellular calcium level
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 548.58, ALogP 3.71, HBA 4, HBD 2, PSA 81.75, QED 0.49
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(CCC2CCN(C(=O)c3cc(F)ccc3F)CC2)C1
InChIKey: JOIKNLCNOLUIEO-JOCHJYFZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2B receptor expressed in HEK293-EBNA cells
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 566.57, ALogP 3.85, HBA 4, HBD 2, PSA 81.75, QED 0.48
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](C(=O)O)N2CCN(c3ccccc3)CC2)cc1
InChIKey: UPIYDXBFDHHLNA-LJAQVGFWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human GAL4-tagged PPARgamma chimeric receptor expressed in HEK cells by transactivation assay
Measurement: EC50 = 10560 nM (pChEMBL 4.980000019073486)
Descriptors: MW 511.62, ALogP 5.09, HBA 6, HBD 1, PSA 79.04, QED 0.32
Compound (SMILES): Cc1ccc(N2CCN([C@@H](Cc3ccc(OCCc4nc(-c5ccccc5)oc4C)cc3)C(=O)O)CC2)cc1
InChIKey: QXCRJOCNSUIZAU-PMERELPUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human GAL4-tagged PPARgamma chimeric receptor expressed in HEK cells by transactivation assay
Measurement: EC50 = 50220 nM (pChEMBL 4.300000190734863)
Descriptors: MW 525.65, ALogP 5.4, HBA 6, HBD 1, PSA 79.04, QED 0.3
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](C(=O)O)N2CCN(c3cccc(Cl)c3)CC2)cc1
InChIKey: YINHHOIJNKUMLH-LJAQVGFWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human GAL4-tagged PPARgamma chimeric receptor expressed in HEK cells by transactivation assay
Measurement: EC50 = 45230 nM (pChEMBL 4.340000152587891)
Descriptors: MW 546.07, ALogP 5.74, HBA 6, HBD 1, PSA 79.04, QED 0.27
Compound (SMILES): CCOc1ccc(C(=O)NCCNC(=O)c2cn(-c3ccccc3)nc2C(F)(F)F)cc1
InChIKey: WGINRGMRUOSXBR-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of DGAT1 in mouse C2C12 cells assessed as suppression of [14C]triglyceride accumulation pretreated for 20 mins before [14C]oleic acid challenge measured after 20 mins by TLC analysis
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 446.43, ALogP 3.45, HBA 5, HBD 2, PSA 85.25, QED 0.52
Compound (SMILES): CCOc1ccc(C(=O)NCCNC(=O)c2cn(-c3ccccc3)nc2C)cc1
InChIKey: XHNAUJZGEIMAMV-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of DGAT1 in mouse C2C12 cells assessed as suppression of [14C]triglyceride accumulation pretreated for 20 mins before [14C]oleic acid challenge measured after 20 mins by TLC analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 392.46, ALogP 2.74, HBA 5, HBD 2, PSA 85.25, QED 0.58
Compound (SMILES): CCOc1ccc(C(=O)NCCNC(=O)c2nn(-c3ccccc3)cc2C)cc1
InChIKey: BKQOJGQIHOPOAJ-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of DGAT1 in mouse C2C12 cells assessed as suppression of [14C]triglyceride accumulation pretreated for 20 mins before [14C]oleic acid challenge measured after 20 mins by TLC analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 392.46, ALogP 2.74, HBA 5, HBD 2, PSA 85.25, QED 0.58
Compound (SMILES): Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3oc(-c4ccc(Cl)cc4)nc3C)c2)cc1
InChIKey: ZIBSWHKBQDUZFU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma LBD (176-477) expressed in HEK293 cells coexpressing GAL4-DBD by transactivation assay
Measurement: EC50 = 2901 nM (pChEMBL 5.539999961853027)
Descriptors: MW 520.97, ALogP 6.28, HBA 6, HBD 1, PSA 102.1, QED 0.28
Compound (SMILES): Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3sc(-c4ccc(Cl)cc4)nc3C)c2)cc1
InChIKey: HXOBOMSWNSTKJY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma LBD (176-477) expressed in HEK293 cells coexpressing GAL4-DBD by transactivation assay
Measurement: EC50 = 1411 nM (pChEMBL 5.849999904632568)
Descriptors: MW 537.04, ALogP 6.74, HBA 6, HBD 1, PSA 88.96, QED 0.25
Compound (SMILES): Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3nc(-c4ccc(Cl)cc4)sc3C)c2)cc1
InChIKey: HPRCKBOWJYALMP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma LBD (176-477) expressed in HEK293 cells coexpressing GAL4-DBD by transactivation assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 537.04, ALogP 6.74, HBA 6, HBD 1, PSA 88.96, QED 0.25
Compound (SMILES): Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3nc(-c4ccccc4Cl)oc3C)c2)cc1
InChIKey: CBAMKUWAFADTHH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma LBD (176-477) expressed in HEK293 cells coexpressing GAL4-DBD by transactivation assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 520.97, ALogP 6.28, HBA 6, HBD 1, PSA 102.1, QED 0.28
Compound (SMILES): O=CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIKey: LVAYTHPNGILWPF-KBQPJGBKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa opioid receptor
Measurement: Ki = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 299.33, ALogP 0.72, HBA 4, HBD 2, PSA 70, QED 0.59
Compound (SMILES): COc1cc2c(cn1)OC1(CCN(C(=O)c3cc(C)c4[nH]ncc4c3)CC1)CC2=O
InChIKey: QTGNHBQKKRELGQ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2 expressed in CHO cells after 1 hr by fluorescence reader
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 406.44, ALogP 2.92, HBA 6, HBD 1, PSA 97.41, QED 0.7
Compound (SMILES): Cc1n[nH]c2c(C)cc(C(=O)N3CCC4(CC3)CC(=O)c3ncccc3O4)cc12
InChIKey: OBACUGDWDKRTLR-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2 expressed in CHO cells after 1 hr by fluorescence reader
Measurement: IC50 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 390.44, ALogP 3.21, HBA 5, HBD 1, PSA 88.18, QED 0.69
Compound (SMILES): Cc1n[nH]c2ccc(C(=O)N3CCC4(CC3)CC(=O)c3ncccc3O4)cc12
InChIKey: AWDUCGUPVPPYFH-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2 expressed in CHO cells after 1 hr by fluorescence reader
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 376.42, ALogP 2.91, HBA 5, HBD 1, PSA 88.18, QED 0.71
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(CCC2CCN(C(=O)c3ccccc3Cl)CC2)C1
InChIKey: UNKSWQVJNKCXOO-JOCHJYFZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2B receptor expressed in HEK293-EBNA cells
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 565.04, ALogP 4.22, HBA 4, HBD 2, PSA 81.75, QED 0.5
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(CCC2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)C1
InChIKey: ADJIIADSNIOSDG-XMMPIXPASA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2B receptor expressed in HEK293 cells assessed as inhibition of MCP1-induced increase in intracellular calcium level
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 598.59, ALogP 4.59, HBA 4, HBD 2, PSA 81.75, QED 0.44
Compound (SMILES): O=S(=O)(N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@H]2C1)C(F)(F)F
InChIKey: UCUHPRBZQBMMNA-MVBJNABHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) co-incubated with substrate and protein
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 545.94, ALogP 4.29, HBA 5, HBD 1, PSA 89.54, QED 0.58
Compound (SMILES): O=S(=O)(N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@H]2C1)C1CC1
InChIKey: VAAPJDSRZCMKSZ-QCPUYCGNSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Pharmacological Assay: Gamma-secretase activity was determined as described by Zhang et al. (Biochemistry, 40(16), 5049-5055, 2001).
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 518, ALogP 3.93, HBA 5, HBD 1, PSA 89.54, QED 0.65
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](C(=O)O)N2CCN(c3ccccc3)CC2)cc1Br
InChIKey: AYWYSNRRZSYRTP-NDEPHWFRSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human GAL4-tagged PPARgamma chimeric receptor expressed in HEK cells by transactivation assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 590.52, ALogP 5.85, HBA 6, HBD 1, PSA 79.04, QED 0.25
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](C(=O)O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1
InChIKey: ICDLMVIOEWJHKJ-NDEPHWFRSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human GAL4-tagged PPARgamma chimeric receptor expressed in HEK cells by transactivation assay
Measurement: EC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 620.68, ALogP 4.18, HBA 9, HBD 1, PSA 156.32, QED 0.18
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](C(=O)O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1
InChIKey: FDVKBDSFZLFDDE-NDEPHWFRSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human GAL4-tagged PPARgamma chimeric receptor expressed in HEK cells by transactivation assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 593.68, ALogP 4.41, HBA 7, HBD 1, PSA 113.18, QED 0.27
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](C(=O)O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1
InChIKey: NFIYYSBUCHTFNZ-LJAQVGFWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human GAL4-tagged PPARgamma chimeric receptor expressed in HEK cells by transactivation assay
Measurement: EC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 593.68, ALogP 4.41, HBA 7, HBD 1, PSA 113.18, QED 0.27
Compound (SMILES): CCOc1ccc(C(=O)NCCNC(=O)c2cn(C3CCCCC3)nc2C(F)(F)F)cc1
InChIKey: GADKCLLVIQHXON-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of DGAT1 in mouse C2C12 cells assessed as suppression of [14C]triglyceride accumulation pretreated for 20 mins before [14C]oleic acid challenge measured after 20 mins by TLC analysis
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 452.48, ALogP 3.97, HBA 5, HBD 2, PSA 85.25, QED 0.59
Compound (SMILES): CCOc1ccc(C(=O)NCCNC(=O)c2cn(Cc3ccccc3)nc2C(F)(F)F)cc1
InChIKey: SGLMOWCZICJTQK-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of DGAT1 in mouse C2C12 cells assessed as suppression of [14C]triglyceride accumulation pretreated for 20 mins before [14C]oleic acid challenge measured after 20 mins by TLC analysis
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 460.46, ALogP 3.51, HBA 5, HBD 2, PSA 85.25, QED 0.48
Compound (SMILES): CCOc1ccc(C(=O)NCCNC(=O)c2cn(-c3ccc(Cl)cc3)nc2C(F)(F)F)cc1
InChIKey: NJZJNSBOGYALCY-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of DGAT1 in mouse C2C12 cells assessed as suppression of [14C]triglyceride accumulation pretreated for 20 mins before [14C]oleic acid challenge measured after 20 mins by TLC analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 480.87, ALogP 4.1, HBA 5, HBD 2, PSA 85.25, QED 0.48
Compound (SMILES): CCOc1ccc(C(=O)NCCNC(=O)c2cn(-c3ccc(OCC)cc3)nc2C(F)(F)F)cc1
InChIKey: UVUUSQBAQOGVDC-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of DGAT1 in mouse C2C12 cells assessed as suppression of [14C]triglyceride accumulation pretreated for 20 mins before [14C]oleic acid challenge measured after 20 mins by TLC analysis
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 490.48, ALogP 3.85, HBA 6, HBD 2, PSA 94.48, QED 0.42
Compound (SMILES): C[C@H]1O[C@@H](Nc2ccc(S(N)(=O)=O)cc2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: UQSFUQLWOVFBKX-OVBJLEGISA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 after 15 mins by stopped flow carbon dioxide hydrase assay method
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 318.35, ALogP -1.43, HBA 7, HBD 5, PSA 142.11, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(N[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: FGIKBEHQPSXRFZ-LMLFDSFASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 after 15 mins by stopped flow carbon dioxide hydrase assay method
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 304.32, ALogP -1.82, HBA 7, HBD 5, PSA 142.11, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(N[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)cc1
InChIKey: FGIKBEHQPSXRFZ-CHWFTXMASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 304.32, ALogP -1.82, HBA 7, HBD 5, PSA 142.11, QED 0.44
Compound (SMILES): Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3nc(-c4cccc(Cl)c4)oc3C)c2)cc1
InChIKey: FONBZQATAUXFLY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma LBD (176-477) expressed in HEK293 cells coexpressing GAL4-DBD by transactivation assay
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 520.97, ALogP 6.28, HBA 6, HBD 1, PSA 102.1, QED 0.28
Compound (SMILES): Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3nc(-c4ccccc4)oc3C)c2)cc1
InChIKey: ZJBKZFWZBSITBK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma LBD (176-477) expressed in HEK293 cells coexpressing GAL4-DBD by transactivation assay
Measurement: EC50 = 705 nM (pChEMBL 6.150000095367432)
Descriptors: MW 486.52, ALogP 5.62, HBA 6, HBD 1, PSA 102.1, QED 0.33
Compound (SMILES): Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3nc(-c4ccc(F)cc4)oc3C)c2)cc1
InChIKey: VKTPKSCHNKUPDR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma LBD (176-477) expressed in HEK293 cells coexpressing GAL4-DBD by transactivation assay
Measurement: EC50 = 1007 nM (pChEMBL 6)
Descriptors: MW 504.51, ALogP 5.76, HBA 6, HBD 1, PSA 102.1, QED 0.31
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(C(F)(F)F)c1)NO
InChIKey: ZOPUASBAPJLYBB-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human HDAC10 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 332.32, ALogP 3.49, HBA 3, HBD 3, PSA 78.43, QED 0.39
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CC2)CC(=O)c2c(ccnc2OC(C)C)O3)cc2cn[nH]c12
InChIKey: IYUFZPWAONKYPV-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2 expressed in CHO cells after 1 hr by fluorescence reader
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 434.5, ALogP 3.69, HBA 6, HBD 1, PSA 97.41, QED 0.68
Compound (SMILES): COc1nc(C)cc2c1C(=O)CC1(CCN(C(=O)c3cc(C)c4[nH]ncc4c3)CC1)O2
InChIKey: ZWYRWHZIJAUHPE-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2 expressed in CHO cells after 1 hr by fluorescence reader
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 420.47, ALogP 3.22, HBA 6, HBD 1, PSA 97.41, QED 0.68
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CC2)CC(=O)c2c(ccnc2OCC(C)C)O3)cc2cn[nH]c12
InChIKey: COTWEYOZKNFASL-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2 expressed in CHO cells after 1 hr by fluorescence reader
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 448.52, ALogP 3.94, HBA 6, HBD 1, PSA 97.41, QED 0.65
Compound (SMILES): Cc1ccccc1C(=O)N1CCC(CCN2CC[C@@H](NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)CC1
InChIKey: NXRPRWZMYABEPP-XMMPIXPASA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2B receptor expressed in HEK293 cells assessed as inhibition of MCP1-induced increase in intracellular calcium level
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 544.62, ALogP 3.88, HBA 4, HBD 2, PSA 81.75, QED 0.53
Compound (SMILES): Cc1cccc(C(=O)N2CCC(CCN3CC[C@@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)c1
InChIKey: VVWKTZGDVFHHDW-RUZDIDTESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2B receptor expressed in HEK293 cells assessed as inhibition of MCP1-induced increase in intracellular calcium level
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 544.62, ALogP 3.88, HBA 4, HBD 2, PSA 81.75, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)N2CCC(CCN3CC[C@@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cc1
InChIKey: BDDMHAOYXLWHLH-RUZDIDTESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2B receptor expressed in HEK293 cells assessed as inhibition of MCP1-induced increase in intracellular calcium level
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 544.62, ALogP 3.88, HBA 4, HBD 2, PSA 81.75, QED 0.53
Compound (SMILES): CN1CCN(c2ncnc3c2oc2ccc(Cl)cc23)CC1
InChIKey: VUWKQWOFKSEXGA-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at recombinant human histamine H4 receptor
Measurement: Kd = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 302.76, ALogP 2.78, HBA 5, HBD 0, PSA 45.4, QED 0.69
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ncnc2c1oc1ccc(Cl)cc12
InChIKey: ZOXUBQNZEHLDQM-QWRGUYRKSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Inverse agonist activity at human histamine H4 receptor assessed as inhibition of [35S]GTPgammaS binding after 15 mins by scintillation proximity assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 314.78, ALogP 2.92, HBA 5, HBD 0, PSA 45.4, QED 0.69
Compound (SMILES): CN1C(=O)NC(=O)[C@@]12Cc1cc3nc(Cn4c(=O)n(-c5ccccn5)c5ccccc54)[nH]c3cc1C2
InChIKey: DMNRKPIFKROOMT-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]human CLR from human CGRP expressed in HEK293 cells coexpressing human RAMP1
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 479.5, ALogP 2.13, HBA 7, HBD 2, PSA 117.91, QED 0.38
Compound (SMILES): CCOc1ccc(C(=O)NCCNC(=O)c2cn(-c3cccc(OCC)c3)nc2C(F)(F)F)cc1
InChIKey: PDEPDVKYOQSNRQ-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of DGAT1 in mouse C2C12 cells assessed as suppression of [14C]triglyceride accumulation pretreated for 20 mins before [14C]oleic acid challenge measured after 20 mins by TLC analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 490.48, ALogP 3.85, HBA 6, HBD 2, PSA 94.48, QED 0.42
Compound (SMILES): CCOc1ccc(C(=O)NCCNC(=O)c2cn(-c3ccccn3)nc2C(F)(F)F)cc1
InChIKey: DVIVYBXEYFCOEC-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of DGAT1 in mouse C2C12 cells assessed as suppression of [14C]triglyceride accumulation pretreated for 20 mins before [14C]oleic acid challenge measured after 20 mins by TLC analysis
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 447.42, ALogP 2.84, HBA 6, HBD 2, PSA 98.14, QED 0.52
Compound (SMILES): CCOc1ccc(C(=O)NCCNC(=O)c2cn(-c3cccnc3)nc2C(F)(F)F)cc1
InChIKey: BLSCIUFNHZMMRP-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of DGAT1 in mouse C2C12 cells assessed as suppression of [14C]triglyceride accumulation pretreated for 20 mins before [14C]oleic acid challenge measured after 20 mins by TLC analysis
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 447.42, ALogP 2.84, HBA 6, HBD 2, PSA 98.14, QED 0.52
Compound (SMILES): CCOc1ccc(C(=O)NCCNC(=O)c2cn(-c3ccncc3)nc2C(F)(F)F)cc1
InChIKey: JNSNNDRHMRMJDW-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of DGAT1 in mouse C2C12 cells assessed as suppression of [14C]triglyceride accumulation pretreated for 20 mins before [14C]oleic acid challenge measured after 20 mins by TLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.42, ALogP 2.84, HBA 6, HBD 2, PSA 98.14, QED 0.52