lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1oc(-c2ccccc2)nc1CCc1noc2cc(OC(C)(C)C(=O)O)ccc12
InChIKey: GCHRLYTWUNUADL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma-LBD expressed in CV1 cells co-transfected with Gal4 after 40 hrs by luciferase based transactivation assay
Measurement: EC50 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 420.47, ALogP 5.07, HBA 6, HBD 1, PSA 98.59, QED 0.42
Compound (SMILES): CCCc1oc(-c2ccccc2)nc1CCc1noc2cc(OC(C)(C)C(=O)O)ccc12
InChIKey: ABMHTDHRBBZHKQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma-LBD expressed in CV1 cells co-transfected with Gal4 after 40 hrs by luciferase based transactivation assay
Measurement: EC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 434.49, ALogP 5.46, HBA 6, HBD 1, PSA 98.59, QED 0.37
Compound (SMILES): CCCc1oc(-c2ccccc2Cl)nc1CCc1noc2cc(OC(C)(C)C(=O)O)ccc12
InChIKey: RLCKIAGBRRECJJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma-LBD expressed in CV1 cells co-transfected with Gal4 after 40 hrs by luciferase based transactivation assay
Measurement: EC50 = 26400 nM (pChEMBL 4.579999923706055)
Descriptors: MW 468.94, ALogP 6.12, HBA 6, HBD 1, PSA 98.59, QED 0.32
Compound (SMILES): CC(C)c1oc(-c2ccccc2Cl)nc1CCc1noc2cc(OC(C)(C)C(=O)O)ccc12
InChIKey: GTRQBPAPDPQVCN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma-LBD expressed in CV1 cells co-transfected with Gal4 after 40 hrs by luciferase based transactivation assay
Measurement: EC50 = 31100 nM (pChEMBL 4.510000228881836)
Descriptors: MW 468.94, ALogP 6.29, HBA 6, HBD 1, PSA 98.59, QED 0.32
Compound (SMILES): CC(C)(Oc1ccc2c(CCc3nc(-c4ccccc4Cl)oc3C(C)(C)C)noc2c1)C(=O)O
InChIKey: IVLJMWRLXBXCHZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma-LBD expressed in CV1 cells co-transfected with Gal4 after 40 hrs by luciferase based transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.96, ALogP 6.46, HBA 6, HBD 1, PSA 98.59, QED 0.32
Compound (SMILES): CCCCCCc1oc(-c2ccccc2Cl)nc1CCc1noc2cc(OC(C)(C)C(=O)O)ccc12
InChIKey: PZNVHYMAMHJHPX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma-LBD expressed in CV1 cells co-transfected with Gal4 after 40 hrs by luciferase based transactivation assay
Measurement: EC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 511.02, ALogP 7.29, HBA 6, HBD 1, PSA 98.59, QED 0.2
Compound (SMILES): CC(C)c1oc(-c2ccccc2O)nc1CCc1noc2cc(OC(C)(C)C(=O)O)ccc12
InChIKey: LSIZDTOGZPHTID-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma-LBD expressed in CV1 cells co-transfected with Gal4 after 40 hrs by luciferase based transactivation assay
Measurement: EC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 450.49, ALogP 5.34, HBA 7, HBD 2, PSA 118.82, QED 0.37
Compound (SMILES): CC(C)c1oc(-c2ccccc2C(F)(F)F)nc1CCc1noc2cc(OC(C)(C)C(=O)O)ccc12
InChIKey: IDNSLIKPYBSESI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma-LBD expressed in CV1 cells co-transfected with Gal4 after 40 hrs by luciferase based transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.49, ALogP 6.65, HBA 6, HBD 1, PSA 98.59, QED 0.29
Compound (SMILES): CC(C)c1oc(-c2ccc(C(C)(C)C)cc2)nc1CCc1noc2cc(OC(C)(C)C(=O)O)ccc12
InChIKey: MIGZFASXXKNXJR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma-LBD expressed in CV1 cells co-transfected with Gal4 after 40 hrs by luciferase based transactivation assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 490.6, ALogP 6.93, HBA 6, HBD 1, PSA 98.59, QED 0.29
Compound (SMILES): CCCCc1ccc(-c2nc(CCc3noc4cc(OC(C)(C)C(=O)O)ccc34)c(C(C)C)o2)cc1
InChIKey: TYNRGESLBOBNOI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma-LBD expressed in CV1 cells co-transfected with Gal4 after 40 hrs by luciferase based transactivation assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 490.6, ALogP 6.98, HBA 6, HBD 1, PSA 98.59, QED 0.24
Compound (SMILES): CC(C)c1oc(-c2ccc(Cl)cc2Cl)nc1CCc1noc2cc(OC(C)(C)C(=O)O)ccc12
InChIKey: MJHLFPYZTLHAHB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma-LBD expressed in CV1 cells co-transfected with Gal4 after 40 hrs by luciferase based transactivation assay
Measurement: EC50 = 26300 nM (pChEMBL 4.579999923706055)
Descriptors: MW 503.38, ALogP 6.94, HBA 6, HBD 1, PSA 98.59, QED 0.28
Compound (SMILES): CC(C)c1oc(-c2c(Cl)cccc2Cl)nc1CCc1noc2cc(OC(C)(C)C(=O)O)ccc12
InChIKey: JKHABVUUTCGBBW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma-LBD expressed in CV1 cells co-transfected with Gal4 after 40 hrs by luciferase based transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.38, ALogP 6.94, HBA 6, HBD 1, PSA 98.59, QED 0.28
Compound (SMILES): CC(C)c1nc(-c2ccc(C(F)(F)F)cc2)sc1CCc1noc2cc(OC(C)(C)C(=O)O)ccc12
InChIKey: FKARFQGYDAKAKQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma-LBD expressed in CV1 cells co-transfected with Gal4 after 40 hrs by luciferase based transactivation assay
Measurement: EC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 518.56, ALogP 7.12, HBA 6, HBD 1, PSA 85.45, QED 0.27
Compound (SMILES): Cc1cc2c(CCc3sc(-c4ccc(C(F)(F)F)cc4)nc3C(C)C)noc2cc1OC(C)(C)C(=O)O
InChIKey: FJUBGMRHMNICPT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma-LBD expressed in CV1 cells co-transfected with Gal4 after 40 hrs by luciferase based transactivation assay
Measurement: EC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 532.58, ALogP 7.43, HBA 6, HBD 1, PSA 85.45, QED 0.25
Compound (SMILES): COc1cc(F)ccc1-c1cncc(CNCC2CC2)n1
InChIKey: YICPRNFRCVOHKV-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at human NR2B expressed in HEK293 cells assessed as glutamate-induced changes in intracellular calcium concentration
Measurement: IC50 = 508 nM (pChEMBL 6.289999961853027)
Descriptors: MW 287.34, ALogP 2.79, HBA 4, HBD 1, PSA 47.04, QED 0.89
Compound (SMILES): COc1cc(F)ccc1-c1cncc(CNC2CCCC2)n1
InChIKey: NUNBCOKRRSELLT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells electrophysiology study
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 301.37, ALogP 3.32, HBA 4, HBD 1, PSA 47.04, QED 0.92
Compound (SMILES): COc1cc(O)c(Br)cc1/C=C/C(=O)c1ccc(O)cc1
InChIKey: PNFORSNOOCBHAA-QPJJXVBHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using GP-BAN as fluorescent substrate preincubated for 5 mins followed by substrate addition and measured for 20 mins by microplate reader analysis
Measurement: IC50 = 16390 nM (pChEMBL 4.789999961853027)
Descriptors: MW 349.18, ALogP 3.77, HBA 4, HBD 2, PSA 66.76, QED 0.65
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cc(Br)c(O)cc2OC)cc1
InChIKey: JZJREZZAJGJQIN-VMPITWQZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using GP-BAN as fluorescent substrate preincubated for 5 mins followed by substrate addition and measured for 20 mins by microplate reader analysis
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 363.21, ALogP 4.07, HBA 4, HBD 1, PSA 55.76, QED 0.64
Compound (SMILES): CCCCOc1ccc(C(=O)/C=C/c2cc(Br)c(O)cc2OC)cc1
InChIKey: ZZTBNXDDDGFULL-JXMROGBWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using p-nitrophenyl phosphate as substrate after 30 mins
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 405.29, ALogP 5.24, HBA 4, HBD 1, PSA 55.76, QED 0.37
Compound (SMILES): COc1cc(F)ccc1-c1cncc(CNC2CCCC2)c1
InChIKey: CKMRXGUDSNAKMN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells electrophysiology study
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 300.38, ALogP 3.93, HBA 3, HBD 1, PSA 34.15, QED 0.91
Compound (SMILES): COc1cc(F)ccc1-c1cccc(CNC2CCCC2)c1
InChIKey: KSYYFCDUINESKT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells electrophysiology study
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 299.39, ALogP 4.53, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): COc1cc(F)ccc1-c1cccc(CNC2CCCC2)n1
InChIKey: BIHYIXDPXAATSU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells electrophysiology study
Measurement: IC50 = 6230 nM (pChEMBL 5.210000038146973)
Descriptors: MW 300.38, ALogP 3.93, HBA 3, HBD 1, PSA 34.15, QED 0.91
Compound (SMILES): COc1cc(F)ccc1-c1cc(CNC2CCCC2)ccn1
InChIKey: JLVIGDFBOJCXJJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells electrophysiology study
Measurement: IC50 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 300.38, ALogP 3.93, HBA 3, HBD 1, PSA 34.15, QED 0.91
Compound (SMILES): COc1cc(F)ccc1-c1cncc(CNC2CCCCC2)c1
InChIKey: HUYAYYNMFWAVOZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells electrophysiology study
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 314.4, ALogP 4.32, HBA 3, HBD 1, PSA 34.15, QED 0.89
Compound (SMILES): COc1cc(F)ccc1-c1cncc(CNC(C)C)c1
InChIKey: GVQRMCLPLPTJNW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells electrophysiology study
Measurement: IC50 = 6670 nM (pChEMBL 5.179999828338623)
Descriptors: MW 274.34, ALogP 3.39, HBA 3, HBD 1, PSA 34.15, QED 0.91
Compound (SMILES): COc1cc(F)ccc1-c1cncc(C2CCCN2)c1
InChIKey: VZBXSRQRMPXTGG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells electrophysiology study
Measurement: IC50 = 8620 nM (pChEMBL 5.059999942779541)
Descriptors: MW 272.32, ALogP 3.32, HBA 3, HBD 1, PSA 34.15, QED 0.93
Compound (SMILES): COc1cc(F)ccc1-c1cncc(NCc2ccccc2)c1
InChIKey: SRJASQFQGYABJR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells electrophysiology study
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 308.36, ALogP 4.51, HBA 3, HBD 1, PSA 34.15, QED 0.75
Compound (SMILES): COc1cc(F)ccc1-c1cncc(NC2CCCOC2)c1
InChIKey: SZXFXYNPHQBHJH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells electrophysiology study
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 302.35, ALogP 3.49, HBA 4, HBD 1, PSA 43.38, QED 0.94
Compound (SMILES): COc1cc(F)ccc1-c1cncc(CNC(=O)c2cnccn2)c1
InChIKey: JVJRXNFULOSTER-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells electrophysiology study
Measurement: IC50 = 7110 nM (pChEMBL 5.150000095367432)
Descriptors: MW 338.34, ALogP 2.62, HBA 5, HBD 1, PSA 77, QED 0.77
Compound (SMILES): COc1cc(F)ccc1-c1cncc(CNC(=O)c2ccccn2)c1
InChIKey: XEKZQVZQOZRWEJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells electrophysiology study
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 337.35, ALogP 3.22, HBA 4, HBD 1, PSA 64.11, QED 0.78
Compound (SMILES): COc1cc(F)ccc1-c1cncc(CNC(=O)c2ccccc2)c1
InChIKey: RAXPLTCGWAHZCE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells electrophysiology study
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 336.37, ALogP 3.83, HBA 3, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): COc1cc(F)ccc1-c1cncc(CNC(=O)C2CCC2)c1
InChIKey: PZPUPNNUWKSLFK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells electrophysiology study
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 314.36, ALogP 3.31, HBA 3, HBD 1, PSA 51.22, QED 0.92
Compound (SMILES): COc1cc(F)ccc1-c1cncc(CNC(=O)C2CC2)c1
InChIKey: HWSSZEHYQJYQQM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells electrophysiology study
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 300.33, ALogP 2.92, HBA 3, HBD 1, PSA 51.22, QED 0.92
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N(c1ccccc1)c1ccccc1
InChIKey: IJIHPPHWXPHTRG-IBGZPJMESA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 2779 nM (pChEMBL 5.559999942779541)
Descriptors: MW 322.41, ALogP 4.06, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N(Cc1ccccc1)c1ccccc1
InChIKey: BDLKVZCRRROJRY-FQEVSTJZSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 336.44, ALogP 3.92, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N(CCc1ccccc1)c1ccccc1
InChIKey: KZJQTCGYGSMOSC-NRFANRHFSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 42.1 nM (pChEMBL 7.380000114440918)
Descriptors: MW 350.46, ALogP 3.97, HBA 3, HBD 0, PSA 32.78, QED 0.82
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N(Cc1cccs1)c1ccccc1
InChIKey: FJVQALKRJDSNIH-SFHVURJKSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 342.46, ALogP 3.99, HBA 4, HBD 0, PSA 32.78, QED 0.84
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N(Cc1ccsc1)c1ccccc1
InChIKey: JZXJMFOSRNVGHQ-SFHVURJKSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 342.46, ALogP 3.99, HBA 4, HBD 0, PSA 32.78, QED 0.84
Compound (SMILES): CCCN(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1
InChIKey: OJZRLJIPACRTSA-INIZCTEOSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 349.3 nM (pChEMBL 6.460000038146973)
Descriptors: MW 288.39, ALogP 3.13, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): CCCCN(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1
InChIKey: LIAJJEHSFRHBLC-KRWDZBQOSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 22.9 nM (pChEMBL 7.639999866485596)
Descriptors: MW 302.42, ALogP 3.52, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): CCCCCN(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1
InChIKey: SRSDGJOKLMADHL-SFHVURJKSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 316.45, ALogP 3.91, HBA 3, HBD 0, PSA 32.78, QED 0.75
Compound (SMILES): CC(C)N(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1
InChIKey: QCTSRLYZXNHQPV-INIZCTEOSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 1364.9 nM (pChEMBL 5.869999885559082)
Descriptors: MW 288.39, ALogP 3.13, HBA 3, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N(Cc1ccccc1)Cc1cccs1
InChIKey: CRWJHTMQXCFORB-IBGZPJMESA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 88.9 nM (pChEMBL 7.050000190734863)
Descriptors: MW 356.49, ALogP 3.98, HBA 4, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N(Cc1cccs1)Cc1cccs1
InChIKey: VRZIYMYSNOVVOK-KRWDZBQOSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 362.52, ALogP 4.04, HBA 5, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): CCCCN(Cc1cccs1)C(=O)O[C@H]1CN2CCC1CC2
InChIKey: CZTMYBUHNDAZEH-INIZCTEOSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 76.2 nM (pChEMBL 7.119999885559082)
Descriptors: MW 322.47, ALogP 3.58, HBA 4, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): Cc1ccc(N(Cc2ccccc2)C(=O)O[C@H]2CN3CCC2CC3)cc1
InChIKey: SNNFRAGGSGAUHH-NRFANRHFSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 195.6 nM (pChEMBL 6.710000038146973)
Descriptors: MW 350.46, ALogP 4.23, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N(Cc1ccccc1)c1ccc(F)cc1
InChIKey: DUVRCCCAGVFLMM-FQEVSTJZSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 115.7 nM (pChEMBL 6.940000057220459)
Descriptors: MW 354.43, ALogP 4.06, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N(Cc1cccc(F)c1)c1cccc(F)c1
InChIKey: URDXFKMXLZZTRI-FQEVSTJZSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 372.42, ALogP 4.2, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): Cc1cccc(N(Cc2cc(F)c(F)cc2F)C(=O)O[C@H]2CN3CCC2CC3)c1
InChIKey: WRQCVLFZYUVEBT-NRFANRHFSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 45.8 nM (pChEMBL 7.340000152587891)
Descriptors: MW 404.43, ALogP 4.65, HBA 3, HBD 0, PSA 32.78, QED 0.7
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N(Cc1cc(F)c(F)c(F)c1)c1cccc(F)c1
InChIKey: UXZDMXYRRQJIBJ-IBGZPJMESA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 97.3 nM (pChEMBL 7.010000228881836)
Descriptors: MW 408.39, ALogP 4.48, HBA 3, HBD 0, PSA 32.78, QED 0.55
Compound (SMILES): Cl.O=C(Nc1ccccc1-c1ccccc1)OC12CCN(CC1)CC2
InChIKey: ZUBLNWRGQSNWGQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 322.41, ALogP 4.14, HBA 3, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCc3ccccc3)CCC1CC2)N(Cc1ccccc1)c1ccccc1.[Br-]
InChIKey: WTZBHTVFOKQBMQ-UEWQQYQFSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 50.9 nM (pChEMBL 7.289999961853027)
Descriptors: MW 441.6, ALogP 5.68, HBA 2, HBD 0, PSA 29.54, QED 0.44
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCCc3ccccc3)CCC1CC2)N(Cc1ccccc1)c1ccccc1.[Br-]
InChIKey: PNWQOMABRMWDMF-LVKSKBLHSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 455.62, ALogP 6.07, HBA 2, HBD 0, PSA 29.54, QED 0.39
Compound (SMILES): C=C(C)[C@H](C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O
InChIKey: SWPKMTGYQGHLJS-RNVIBTMRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate measured after 30 mins
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 338.4, ALogP 4.68, HBA 4, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): O=C(CCCN1C2C3C4CC5C6C4C2C6C1(O)C53)c1ccc(F)cc1
InChIKey: HJKLOGARPBXZTP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH233930 from human D1 receptor expressed in HEK cells
Measurement: Ki = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 339.41, ALogP 2.55, HBA 3, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): COc1ccc(CCN2C3C4C5CC6C7C5C3C7C2(O)C64)cc1OCCc1ccccc1
InChIKey: QCBXRMVDVAHCPR-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH233930 from human D1 receptor expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 429.56, ALogP 3.62, HBA 4, HBD 1, PSA 41.93, QED 0.7
Compound (SMILES): COc1ccc(C)cc1C(=O)NCCN1C2C3C4CC5C6C4C2C6C1(O)C53
InChIKey: ZOAKYUHDXICZSY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2 receptor expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 366.46, ALogP 1.49, HBA 4, HBD 2, PSA 61.8, QED 0.83
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)/C(=N\NC(=O)c3cc(Br)ccc3O)c3ccccc32)cc1
InChIKey: SKLOWEVLEQCOIS-QYQHSDTDSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [3H]-cyclopamine from SMO receptor (unknown origin) expressed in HEK293T cell membranes measured after 4 hrs by liquid scintillation spectrometry.
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 507.34, ALogP 3.58, HBA 5, HBD 3, PSA 111.1, QED 0.46
Compound (SMILES): CCOc1ccc2c3c(oc2c1)C(C)(C)c1cc(OCCN(CC)CC)ccc1C3=O
InChIKey: MVRHUUSYWROLBH-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK assessed as biotin-EGPWLEEEEEAYGWMDF peptide phosphorylation by TR-FRET assay
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 421.54, ALogP 5.42, HBA 5, HBD 0, PSA 51.91, QED 0.49
Compound (SMILES): C/C(=N\NC(N)=S)c1cccs1
InChIKey: PJVHAJJEMJNPHN-WEVVVXLNSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant Cathepsin L (unknown origin) using Z-Phe-Arg-AMC as substrate by fluorometric assay
Measurement: IC50 = 5330 nM (pChEMBL 5.269999980926514)
Descriptors: MW 199.3, ALogP 1.31, HBA 3, HBD 2, PSA 50.41, QED 0.43
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCCc3cccs3)CCC1CC2)N(Cc1ccccc1)c1ccccc1.[Br-]
InChIKey: MCGSMQKZGMDZFT-AEDYTTQKSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 461.65, ALogP 6.13, HBA 3, HBD 0, PSA 29.54, QED 0.38
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)N(Cc1ccccc1)c1ccccc1.[Br-]
InChIKey: GDLWJBJOVTYAJR-GSEXTUOBSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 457.59, ALogP 5.52, HBA 3, HBD 0, PSA 38.77, QED 0.42
Compound (SMILES): C[N+]12CCC(CC1)[C@@H](OC(=O)N(Cc1cccs1)c1ccccc1)C2.[Br-]
InChIKey: IFLRXULRZIQGMB-YEXUYRPESA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 33.1 nM (pChEMBL 7.480000019073486)
Descriptors: MW 357.5, ALogP 4.13, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCCc3cccs3)CCC1CC2)N(Cc1cccs1)c1ccccc1.[Br-]
InChIKey: NBAFBTBCPVIPLO-OCJYMVTRSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 467.68, ALogP 6.19, HBA 4, HBD 0, PSA 29.54, QED 0.37
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)N(Cc1cccs1)c1ccccc1.[Br-]
InChIKey: HSGQPXOPCPJENX-CCOWBORGSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 463.62, ALogP 5.58, HBA 4, HBD 0, PSA 38.77, QED 0.41
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCCc3cccs3)CCC1CC2)N(Cc1ccsc1)c1ccccc1.[Br-]
InChIKey: AJWNYCANTFUYEF-ZZNGFPBBSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 467.68, ALogP 6.19, HBA 4, HBD 0, PSA 29.54, QED 0.37
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)N(Cc1ccsc1)c1ccccc1.[Br-]
InChIKey: RUMIBZGNGQBYPD-DSSKCDFUSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 463.62, ALogP 5.58, HBA 4, HBD 0, PSA 38.77, QED 0.41
Compound (SMILES): CCCCN(C(=O)O[C@H]1C[N+]2(CCc3ccccc3)CCC1CC2)c1ccccc1.[Br-]
InChIKey: DDOSKJZAVXHTNA-SUPQUVAKSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 407.58, ALogP 5.28, HBA 2, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): CCCCN(C(=O)O[C@H]1C[N+]2(CCCc3ccccc3)CCC1CC2)c1ccccc1.[Br-]
InChIKey: ZEKWXBFSCSXDLQ-NRMJQQDLSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 421.61, ALogP 5.67, HBA 2, HBD 0, PSA 29.54, QED 0.49
Compound (SMILES): CCCCN(C(=O)O[C@H]1C[N+]2(CCCc3cccs3)CCC1CC2)c1ccccc1.[Br-]
InChIKey: FHESLQGDLROIOJ-SSVLGJNASA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 427.63, ALogP 5.73, HBA 3, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): CCCCN(C(=O)O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)c1ccccc1.[Br-]
InChIKey: JZCRAMPGFZJPOE-ZZNGFPBBSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 423.58, ALogP 5.12, HBA 3, HBD 0, PSA 38.77, QED 0.53
Compound (SMILES): Cc1cccc(N(Cc2cc(F)c(F)cc2F)C(=O)O[C@H]2C[N+]3(CCCc4ccccc4)CCC2CC3)c1.[Br-]
InChIKey: QKWOYWROMVNAEX-QKIIOBKNSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 523.62, ALogP 6.8, HBA 2, HBD 0, PSA 29.54, QED 0.24
Compound (SMILES): Cc1cccc(N(Cc2cc(F)c(F)cc2F)C(=O)O[C@H]2C[N+]3(CCOc4ccccc4)CCC2CC3)c1.[Br-]
InChIKey: QNJLKXCSRKQDKU-JQXPCOHGSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 525.59, ALogP 6.24, HBA 3, HBD 0, PSA 38.77, QED 0.26
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)N(Cc1cc(F)c(F)c(F)c1)c1cccc(F)c1.[Br-]
InChIKey: CAKRLTNLKHYGIV-DFXIHDQSSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 529.55, ALogP 6.07, HBA 3, HBD 0, PSA 38.77, QED 0.2
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)OC13CC4CC(CC(C4)C1)C3)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: INWZAKHMWREXBV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse COX2 assessed as conversion of [14C]-arachidonic acid to [14C]-prostaglandins preincubated for 17 mins by thin-layer chromatography analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 492.02, ALogP 6.35, HBA 5, HBD 0, PSA 57.53, QED 0.39
Compound (SMILES): c1ccc(CN(CCc2c[nH]c3ccccc23)Cc2ccccc2)cc1
InChIKey: WEWPMAKQEUSKPV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in HEK293 cells assessed as reduction in menthol-induced calcium flux incubated for 60 mins by Fluo-4 NW-dye based fluorimetric assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 340.47, ALogP 5.41, HBA 1, HBD 1, PSA 19.03, QED 0.48
Compound (SMILES): CCN(CC)CCOc1ccc2c(c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: BEDSGOCODTYQEM-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin)
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 401.51, ALogP 4.63, HBA 4, HBD 1, PSA 69.12, QED 0.65
Compound (SMILES): CC(C)N1CCN(c2ccc3c(c2)C(C)(C)c2[nH]c4cc(C#N)ccc4c2C3=O)CC1
InChIKey: OJAQYCZSPRPJGR-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition Assay: ALK-inhibiting activity was measured by following an activity of inhibiting phosphorylation by biotinylated peptide (EGPWLEEEEEAYGWMDF). For the detection of phosphorylation of the biotinylated peptide, time-resolved fluorescence measurement was performed using an anti-phosphorylated tyrosine antibody labeled with europium cryptate and streptavidin conjugated to XL665, i.e., an allophycocyanin derivative.
Measurement: IC50 = 33.57 nM (pChEMBL 7.46999979019165)
Descriptors: MW 412.54, ALogP 4.44, HBA 4, HBD 1, PSA 63.13, QED 0.68
Compound (SMILES): CC1(C)c2cc(N3CCN(C4COC4)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIKey: YKKQUJHYJQWYHQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET activity by TR-FRET assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 426.52, ALogP 3.43, HBA 5, HBD 1, PSA 72.36, QED 0.68
Compound (SMILES): CC1(C)c2cc(C3CCN(C4COC4)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIKey: LLGFEJJPLZCCQL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR assessed as biotin-EGPWLEEEEEAYGWMDF peptide phosphorylation by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 425.53, ALogP 4.49, HBA 4, HBD 1, PSA 69.12, QED 0.66
Compound (SMILES): COc1ccc2c(c1)c(C(=O)N1CCCNCC1)c(C)n2S(=O)(=O)c1ccc(OC)c(C)c1C
InChIKey: PNQGELHLYTXMRZ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]-AVP from human vasopressin V2 receptor expressed in CHO cell membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 485.61, ALogP 3.26, HBA 7, HBD 1, PSA 89.87, QED 0.6
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N1CCCNCC1)c(C)n2S(=O)(=O)c1ccc(OC)c(C)c1C
InChIKey: AVRCSHYHSGCUCL-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human oxytocin receptor expressed in CHO cells
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 499.63, ALogP 3.19, HBA 7, HBD 1, PSA 89.87, QED 0.56
Compound (SMILES): O=C(c1ccc(-c2ccc3c(c2)CNC3)s1)N1N=C(c2cncc(CO)c2)CC1c1c(O)cccc1F
InChIKey: APZZHIYPJAKFLI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated pERK phosphorylation in human A375 cells after 3 hrs by whole cell ELISA assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 514.58, ALogP 4.74, HBA 7, HBD 3, PSA 98.05, QED 0.36
Compound (SMILES): NCc1ccccc1-c1ccc(C(=O)N2N=C(c3cncc(N)c3)CC2c2c(O)cccc2F)s1
InChIKey: XJXZYNPPFGRNGY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated pERK phosphorylation in human A375 cells after 3 hrs by whole cell ELISA assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 487.56, ALogP 4.69, HBA 7, HBD 3, PSA 117.83, QED 0.38
Compound (SMILES): Nc1cncc(C2=NN(C(=O)c3ccc(-c4ccccn4)s3)C(c3c(O)cccc3F)C2)c1
InChIKey: UFIWUHFXVKKRTO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated pERK phosphorylation in human A375 cells after 3 hrs by whole cell ELISA assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 459.51, ALogP 4.62, HBA 7, HBD 2, PSA 104.7, QED 0.46
Compound (SMILES): Cc1ccccc1-c1ccc(C(=O)N2N=C(c3cccnc3)CC2c2ccccc2O)s1
InChIKey: YVQIENVMTFVCQN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated pERK phosphorylation in human A375 cells after 3 hrs by whole cell ELISA assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 439.54, ALogP 5.82, HBA 5, HBD 1, PSA 65.79, QED 0.44
Compound (SMILES): Cc1nc(-c2ccc(C(=O)N3N=C(c4cccnc4)CC3c3ccccc3O)s2)cs1
InChIKey: ULBISZSIVFWUTD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated pERK phosphorylation in human A375 cells after 3 hrs by whole cell ELISA assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 446.56, ALogP 5.27, HBA 7, HBD 1, PSA 78.68, QED 0.46
Compound (SMILES): Cn1cc(-c2ccc(C(=O)N3N=C(c4cccnc4)CC3c3ccccc3O)s2)cn1
InChIKey: IUFHFMCUUCDKCE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated pERK phosphorylation in human A375 cells after 3 hrs by whole cell ELISA assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 429.51, ALogP 4.24, HBA 7, HBD 1, PSA 83.61, QED 0.53
Compound (SMILES): O=C(c1ccc(-c2ccc(CO)cc2)s1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: KRDKITRDISDJDG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated pERK phosphorylation in human A375 cells after 3 hrs by whole cell ELISA assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 455.54, ALogP 5, HBA 6, HBD 2, PSA 86.02, QED 0.44
Compound (SMILES): NCc1cccc(-c2ccc(C(=O)N3N=C(c4cccnc4)CC3c3ccccc3O)s2)c1
InChIKey: AWKYBQKEOZWDCM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated pERK phosphorylation in human A375 cells after 3 hrs by whole cell ELISA assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 454.56, ALogP 4.97, HBA 6, HBD 2, PSA 91.81, QED 0.45
Compound (SMILES): NCc1ccccc1-c1ccc(C(=O)N2N=C(c3cccnc3)CC2c2ccccc2O)s1
InChIKey: ZHTGLEKJMOFFQV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated pERK phosphorylation in human A375 cells after 3 hrs by whole cell ELISA assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 454.56, ALogP 4.97, HBA 6, HBD 2, PSA 91.81, QED 0.45
Compound (SMILES): O=C(c1ccc(-c2cccc(CN3CCCC3)c2)s1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: MODIKXRYJSEPRD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated pERK phosphorylation in human A375 cells after 3 hrs by whole cell ELISA assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 508.65, ALogP 6.1, HBA 6, HBD 1, PSA 69.03, QED 0.34
Compound (SMILES): NCc1ccc(-c2ccc(C(=O)N3N=C(c4cccnc4)CC3c3ccccc3O)s2)cc1
InChIKey: LLCSJKQUHUWARX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated pERK phosphorylation in human A375 cells after 3 hrs by whole cell ELISA assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 454.56, ALogP 4.97, HBA 6, HBD 2, PSA 91.81, QED 0.45
Compound (SMILES): O=C(c1ccc(-c2ccc3c(c2)CNCC3)s1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: AZSKFKJKCAZBMK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated pERK phosphorylation in human A375 cells after 3 hrs by whole cell ELISA assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 480.59, ALogP 5.15, HBA 6, HBD 2, PSA 77.82, QED 0.42
Compound (SMILES): O=C(c1ccc(-c2ccc3c(c2)CCNC3)s1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: VDCDDVXDIDNVQS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated pERK phosphorylation in human A375 cells after 3 hrs by whole cell ELISA assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 480.59, ALogP 5.15, HBA 6, HBD 2, PSA 77.82, QED 0.42
Compound (SMILES): O=C(c1ccc(-c2ccc3c(c2)CNC3)s1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: HCEHNSZBIJRVFS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated pERK phosphorylation in human A375 cells after 3 hrs by whole cell ELISA assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 466.57, ALogP 5.11, HBA 6, HBD 2, PSA 77.82, QED 0.44
Compound (SMILES): O=C(c1ccc(-c2ccccn2)s1)N1N=C(c2cccnc2)CC1c1cccc(O)c1
InChIKey: GHOQOHDGWGIYSZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant after 2 hrs
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 426.5, ALogP 4.9, HBA 6, HBD 1, PSA 78.68, QED 0.5
Compound (SMILES): O=C(c1ccc(-c2ccccn2)s1)N1N=C(c2cccnc2)CC1c1c(O)cccc1F
InChIKey: VIRQSHPZGPOTDW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated pERK phosphorylation in human A375 cells after 3 hrs by whole cell ELISA assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 444.49, ALogP 5.04, HBA 6, HBD 1, PSA 78.68, QED 0.48
Compound (SMILES): CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)O)C(N)=O
InChIKey: BSOQXXWZTUDTEL-QAQREVAFSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Binding affinity to human NOD2 LRR domain expressed in Escherichia coli by SPR assay
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 492.48, ALogP -4.33, HBA 10, HBD 8, PSA 246.84, QED 0.13
Compound (SMILES): CC1CC(=O)NN=C1c1c(C(C)C)nn2ccccc12
InChIKey: FBMGIJYUJOIVIO-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5A catalytic domain using cAMP/cGMP substrate
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 270.34, ALogP 2.32, HBA 4, HBD 1, PSA 58.76, QED 0.91
Compound (SMILES): CCCn1c(CN2C(=O)COc3c(C)cc(C)cc32)nnc1-c1ccccn1
InChIKey: MVJVDYKYYNCJKS-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P53792
Assay: Inhibition of rat SGLT2
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 377.45, ALogP 3.29, HBA 6, HBD 0, PSA 73.14, QED 0.68
Compound (SMILES): CCCn1c(CN2C(=O)COc3c(C)cc(C)cc32)nnc1C1Cc2ccccc2C1
InChIKey: AISQZZOMEDBDQL-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P53792
Assay: Inhibition of rat SGLT2
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 416.53, ALogP 4.11, HBA 5, HBD 0, PSA 60.25, QED 0.63
Compound (SMILES): O=C1NCC2(CCNCC2)c2[nH]c(-c3ccnc(-c4cc5ccccc5o4)n3)cc21
InChIKey: YIOWMBJTJDJKEK-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 in LPS-stimulated human THP1 cells assessed as inhibition of Hsp27 phosphorylation pretreated 60 mins before LPS challenge measured after 10 mins
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 399.45, ALogP 3.25, HBA 5, HBD 3, PSA 95.84, QED 0.48
Compound (SMILES): CN1CCC2(CC1)CNC(=O)c1cc(-c3ccnc(-c4cc5ccccc5o4)n3)[nH]c12
InChIKey: SVEWYPKFWQTITP-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 in LPS-stimulated human THP1 cells assessed as inhibition of Hsp27 phosphorylation pretreated 60 mins before LPS challenge measured after 10 mins
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 413.48, ALogP 3.59, HBA 5, HBD 2, PSA 87.05, QED 0.52
Compound (SMILES): CCN1CCC2(CC1)CNC(=O)c1cc(-c3ccnc(-c4cc5ccccc5o4)n3)[nH]c12
InChIKey: QJSFMBMLYRDOMB-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 in LPS-stimulated human THP1 cells assessed as inhibition of Hsp27 phosphorylation pretreated 60 mins before LPS challenge measured after 10 mins
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.51, ALogP 3.98, HBA 5, HBD 2, PSA 87.05, QED 0.52
Compound (SMILES): O=C1NCC2(CCNCC2)c2[nH]c(-c3ccnc(-c4cnc5ccccc5c4)n3)cc21
InChIKey: MVYSDVQLMDMXOP-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 pretreated for 30 mins before substrate addition measured after 2 hrs by IMAP assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 410.48, ALogP 3.05, HBA 5, HBD 3, PSA 95.59, QED 0.47
Compound (SMILES): O=C1NCC2(CCCNC2)c2[nH]c(-c3ccnc(-c4ccc5c(c4)OCO5)n3)cc21
InChIKey: UVQZFDXGVAIODZ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 in LPS-stimulated human THP1 cells assessed as inhibition of Hsp27 phosphorylation pretreated 60 mins before LPS challenge measured after 10 mins
Measurement: EC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 403.44, ALogP 2.23, HBA 6, HBD 3, PSA 101.16, QED 0.61
Compound (SMILES): COc1cncc(-c2nccc(-c3cc4c([nH]3)C3(CCCNC3)CNC4=O)n2)c1
InChIKey: IIJWQBDPICTUBI-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 in LPS-stimulated human THP1 cells assessed as inhibition of Hsp27 phosphorylation pretreated 60 mins before LPS challenge measured after 10 mins
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 390.45, ALogP 1.91, HBA 6, HBD 3, PSA 104.82, QED 0.63