lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1cc(OC(F)(F)F)cc(-c2nc(-c3ccc4c(c3)cc3n4CCC3CC(=O)O)no2)c1
InChIKey: HHVPFOZVFPAJBT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08530
Assay: Agonist activity against mouse S1P1 assessed as accumulation of cAMP by HTRF assay
Measurement: EC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 468.39, ALogP 5.09, HBA 7, HBD 1, PSA 114.17, QED 0.43
Compound (SMILES): Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2ccc(F)cc2)s1
InChIKey: XTNGUQKDFGDXSJ-ZXGKGEBGSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 444.52, ALogP 2.97, HBA 6, HBD 4, PSA 90.15, QED 0.49
Compound (SMILES): Cc1cc(OC2CCS(=O)(=O)CC2)cc(C)c1-c1cccc(COc2ccc(CCC(=O)O)c(F)c2)c1
InChIKey: RPAHCZZXEGWBDL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: GPCRScan assay: inhibition of D3
Measurement: Ki = 924.7 nM (pChEMBL 6.03000020980835)
Descriptors: MW 526.63, ALogP 5.66, HBA 5, HBD 1, PSA 89.9, QED 0.39
Compound (SMILES): Cc1cn2cc(CC(=O)N3CCC4(CC3)CN(Cc3ccc(-n5nccn5)cc3Cl)C4)nc2s1
InChIKey: MTDYDDJVCIHZKH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: PDSP Secondary Binding target: CHRM4 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 181.09 nM (pChEMBL 6.739999771118164)
Descriptors: MW 496.04, ALogP 3.61, HBA 8, HBD 0, PSA 71.56, QED 0.42
Compound (SMILES): N[C@@H]1CCCN(c2ccccc2/C=C2\SC(=O)NC2=O)C1
InChIKey: WLJWSUVXFQUAHY-JYVXZMADSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 303.39, ALogP 1.94, HBA 5, HBD 2, PSA 75.43, QED 0.82
Compound (SMILES): N[C@@H]1CCCN(c2c(Cl)cccc2/C=C2\SC(=O)NC2=O)C1
InChIKey: ZLDXTUTZYPVCKG-VPMLRQHESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 337.83, ALogP 2.59, HBA 5, HBD 2, PSA 75.43, QED 0.81
Compound (SMILES): N[C@@H]1CCCN(c2c(Br)cccc2/C=C2\SC(=O)NC2=O)C1
InChIKey: PYWZTKODXYPZLR-VPMLRQHESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.28, ALogP 2.7, HBA 5, HBD 2, PSA 75.43, QED 0.77
Compound (SMILES): COc1cccc(/C=C2\SC(=O)NC2=O)c1N1CCC[C@@H](N)C1
InChIKey: GJSKIXCETHIGQQ-JYVXZMADSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 333.41, ALogP 1.95, HBA 6, HBD 2, PSA 84.66, QED 0.82
Compound (SMILES): CCOc1cccc(/C=C2\SC(=O)NC2=O)c1N1CCC[C@@H](N)C1
InChIKey: YPGUAMCIYVJFOJ-OJLMPMFISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 347.44, ALogP 2.34, HBA 6, HBD 2, PSA 84.66, QED 0.81
Compound (SMILES): CC(C)COc1cccc(/C=C2\SC(=O)NC2=O)c1N1CCC[C@@H](N)C1
InChIKey: FBEUTZRQCSCWQM-SLVCOGOPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 375.49, ALogP 2.97, HBA 6, HBD 2, PSA 84.66, QED 0.77
Compound (SMILES): CC(C)Oc1cccc(/C=C2\SC(=O)NC2=O)c1N1CCC[C@@H](N)C1
InChIKey: ULMRMVZQMKZWKJ-MLJKTZRHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 361.47, ALogP 2.73, HBA 6, HBD 2, PSA 84.66, QED 0.8
Compound (SMILES): N[C@@H]1CCCN(c2c(/C=C3\SC(=O)NC3=O)cccc2-c2ccccc2)C1
InChIKey: MCUJKPPARUPFJM-UWCCDQBKSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15067
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 379.49, ALogP 3.61, HBA 5, HBD 2, PSA 75.43, QED 0.8
Compound (SMILES): N[C@@H]1CCCN(c2c(/C=C3\SC(=O)NC3=O)cccc2-c2ccncc2)C1
InChIKey: HPGYBULDKFXBFU-QJISPJEISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.47, ALogP 3, HBA 6, HBD 2, PSA 88.32, QED 0.8
Compound (SMILES): CC(C)(N)C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc5sncc45)c(Cl)c3)c21
InChIKey: AVHNHPHSQMBYAJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Lyn B using ATP preincubated with compound for 5 mins measured after 10 mins
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 522.03, ALogP 5.08, HBA 9, HBD 3, PSA 119.98, QED 0.26
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H]1c1cccc([N+](=O)[O-])c1
InChIKey: SVJMLYUFVDMUHP-MGBGTMOVSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity was tested on human Alpha-1A adrenergic receptor
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 609.72, ALogP 6.02, HBA 8, HBD 1, PSA 111.01, QED 0.13
Compound (SMILES): C[C@H](NC(=O)[C@H](CS)[C@@H](C)c1ccccc1)C(=O)O
InChIKey: ABBSOQIXYPZCKO-JBLDHEPKSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vivo inhibitory potency against neutral endopeptidase by displacement of [3H]HACBOGly binding in mouse kidney
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 281.38, ALogP 1.93, HBA 3, HBD 3, PSA 66.4, QED 0.7
Compound (SMILES): CCc1c(CCN2CCC(C(=O)O)CC2)cccc1-c1nsc(-c2ccc(OC(C)C)c(Cl)c2)n1
InChIKey: NQEXNUZFXBFSAT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity against S1P3 receptor by cell based FRET assay
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 514.09, ALogP 6.21, HBA 6, HBD 1, PSA 75.55, QED 0.37
Compound (SMILES): CCc1c(CCN2CCC(C(=O)O)CC2)cccc1-c1nsc(-c2ccc(CC(C)C)c(C#N)c2)n1
InChIKey: IPVDZHXIOYMFOA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity against S1P3 receptor by cell based FRET assay
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 502.68, ALogP 5.84, HBA 6, HBD 1, PSA 90.11, QED 0.4
Compound (SMILES): Cc1nc2sc(C(=O)NCc3ccncc3)c(N)c2c(C)c1Cl
InChIKey: XNCQMFVABACABG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Positive allosteric modulation of rat muscarinic M1 receptor assessed as acetylcholine response
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.84, ALogP 3.47, HBA 5, HBD 2, PSA 80.9, QED 0.76
Compound (SMILES): COc1cc2c(c(OC)c1)CN1CCc3cc(OC)c(OC)cc3[C@@H]1C2
InChIKey: JVNZVNCHIUVRJV-SFHVURJKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cells
Measurement: IC50 = 188.96 nM (pChEMBL 6.71999979019165)
Descriptors: MW 355.43, ALogP 3.38, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): COc1ccc(-c2cc3c(C)nc(N)nc3n(C3CCCC3)c2=O)cn1
InChIKey: CKLJHQGTKDVDQX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Biochemical Assay: Compounds of the present invention were evaluated for potency against PI3-Kα using an in vitro kinase assay. PI3-Kα activity is measured in vitro by determining the level of phosphorylation of the substrate PI(4,5)P2. The formation of product PI(3,4,5)P3 is monitored by binding to the Grip1 PH domain in a ligand displacement fluorescence polarization (FP) assay, in which the TAMRA-labeled PI(3,4,5)P3 complexed with Grip1 PH domain is displaced by PI(3,4,5)P3 formed in the PI3-Kα reaction resulting in a decrease in FP signal.
Measurement: IC50 = 2.96 nM (pChEMBL 8.529999732971191)
Descriptors: MW 351.41, ALogP 2.87, HBA 7, HBD 1, PSA 95.92, QED 0.78
Compound (SMILES): Cc1cc(N2CCOCC2)ccc1Nc1nc(NC2CCCCC2)c2nc[nH]c2n1
InChIKey: OVJBNYKNHXJGSA-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of human recombinant TTK expressed in Escherichia coli Rossetta 2 (DE3) incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 407.52, ALogP 3.99, HBA 7, HBD 3, PSA 90.99, QED 0.59
Compound (SMILES): COc1ccc(C(C)=O)cc1CSc1nc2ccccc2n1CC(=O)O
InChIKey: VCLQAHLNTRBSNX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using midazolam as substrate
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 370.43, ALogP 3.62, HBA 6, HBD 1, PSA 81.42, QED 0.51
Compound (SMILES): COc1ccc(C(C)=O)cc1CSc1nc2cc(F)ccc2n1CC(=O)O
InChIKey: YMSMSUFAXNUPLK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using midazolam as substrate
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 388.42, ALogP 3.76, HBA 6, HBD 1, PSA 81.42, QED 0.49
Compound (SMILES): CCCCNC(=O)c1ccc(OC)c(CSc2nc3cc(F)ccc3n2CC(=O)O)c1
InChIKey: PCMUEDIHLGLRQZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using testosterone as substrate
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 445.52, ALogP 4.09, HBA 6, HBD 2, PSA 93.45, QED 0.36
Compound (SMILES): COc1ccc(C(=O)N2CCc3ccccc32)cc1CSc1nc2cc(F)ccc2n1CC(=O)O
InChIKey: WYTXJLWGOIYXTG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using testosterone as substrate
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 491.54, ALogP 4.76, HBA 6, HBD 1, PSA 84.66, QED 0.38
Compound (SMILES): N#Cc1cc(OC(F)(F)F)cc(-c2nc(-c3ccc4[nH]c5c(c4c3)CCC5CC(=O)O)no2)c1
InChIKey: ODAGRTXRMUHDND-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity against human S1P1 by beta arrestin recruitment assay
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 468.39, ALogP 5.16, HBA 6, HBD 2, PSA 125.03, QED 0.41
Compound (SMILES): N#Cc1cc(OC(F)(F)F)cc(-c2nc(-c3ccc4c(c3)cc3n4CCC3CC(=O)O)no2)c1
InChIKey: HHVPFOZVFPAJBT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity against human S1P1 by beta arrestin recruitment assay
Measurement: EC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 468.39, ALogP 5.09, HBA 7, HBD 1, PSA 114.17, QED 0.43
Compound (SMILES): Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2ccc(F)cc2)s1
InChIKey: XTNGUQKDFGDXSJ-ZXGKGEBGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 26084.9 nM (pChEMBL 4.579999923706055)
Descriptors: MW 444.52, ALogP 2.97, HBA 6, HBD 4, PSA 90.15, QED 0.49
Compound (SMILES): Cc1cc(OC2CCS(=O)(=O)CC2)cc(C)c1-c1cccc(COc2ccc(CCC(=O)O)c(F)c2)c1
InChIKey: RPAHCZZXEGWBDL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: GPCRScan assay: inhibition of D3
Measurement: Ki = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 526.63, ALogP 5.66, HBA 5, HBD 1, PSA 89.9, QED 0.39
Compound (SMILES): Cc1cn2cc(CC(=O)N3CCC4(CC3)CN(Cc3ccc(-n5nccn5)cc3Cl)C4)nc2s1
InChIKey: MTDYDDJVCIHZKH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: PDSP Secondary Binding target: CHRM5 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 662.06 nM (pChEMBL 6.179999828338623)
Descriptors: MW 496.04, ALogP 3.61, HBA 8, HBD 0, PSA 71.56, QED 0.42
Compound (SMILES): N[C@@H]1CCCN(c2c(/C=C3\SC(=O)NC3=O)cccc2-c2ccccc2)C1
InChIKey: MCUJKPPARUPFJM-UWCCDQBKSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15254
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 379.49, ALogP 3.61, HBA 5, HBD 2, PSA 75.43, QED 0.8
Compound (SMILES): CC(C)(N)C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc5sncc45)c(Cl)c3)c21
InChIKey: AVHNHPHSQMBYAJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met using ATP preincubated with compound for 5 mins measured after 10 mins
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 522.03, ALogP 5.08, HBA 9, HBD 3, PSA 119.98, QED 0.26
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H]1c1cccc([N+](=O)[O-])c1
InChIKey: SVJMLYUFVDMUHP-MGBGTMOVSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity was tested on human Alpha-1D adrenergic receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 609.72, ALogP 6.02, HBA 8, HBD 1, PSA 111.01, QED 0.13
Compound (SMILES): C[C@H](NC(=O)[C@H](CS)[C@@H](C)c1ccccc1)C(=O)O
InChIKey: ABBSOQIXYPZCKO-JBLDHEPKSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Mus musculus
UniProt: P09470
Assay: Inhibitory potency against angiotensin converting enzyme by displacement of [3H]trandolaprilate binding in mouse lung
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 281.38, ALogP 1.93, HBA 3, HBD 3, PSA 66.4, QED 0.7
Compound (SMILES): Cc1nc2sc(C(=O)NCc3ccncc3)c(N)c2c(C)c1Cl
InChIKey: XNCQMFVABACABG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor expressed in CHO-K1 cells assessed as leftward shift in acetylcholine response treated for 144 secs prior to acetylcholine addition measured for 5 mins by Fluo-4-AM based calcium mobilization assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.84, ALogP 3.47, HBA 5, HBD 2, PSA 80.9, QED 0.76
Compound (SMILES): COc1cc2c(c(OC)c1)CN1CCc3cc(OC)c(OC)cc3[C@@H]1C2
InChIKey: JVNZVNCHIUVRJV-SFHVURJKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cells
Measurement: Ki = 106.45 nM (pChEMBL 6.96999979019165)
Descriptors: MW 355.43, ALogP 3.38, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): Cc1cc(N2CCOCC2)ccc1Nc1nc(NC2CCCCC2)c2nc[nH]c2n1
InChIKey: OVJBNYKNHXJGSA-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: TTK Enzyme Assay: The inhibitory activity of compounds on biochemically purified full-length TTK (Life Technologies, Madison, Wis., U.S.A.) was determined in the IMAP® assay (Molecular Devices, Sunnyvale, Calif., U.S.A.). Compounds were dissolved in 100% dimethylsulfoxide (DMSO). At the day of the experiment, the compound stock was diluted in 3.16 fold steps in 100% DMSO, to obtain a 10-point dilution series, followed by further dilution in IMAP reaction buffer, which consists of 10 mM Tris-HCl, pH 7.5, 10 mM MgCl2, 0.01% Tween-20, 0.1% NaN3 and 1 mM freshly prepared dithiothreitol. Compound solution was mixed with an equal volume of full-length TTK enzyme in IMAP reaction buffer. After pre-incubation of 1 hour in the dark at room temperature, fluorescein-labeled MBP-derived substrate peptide (Molecular Devices) was added and ATP to start the reaction. Final enzyme concentration was 3.9 nM, final substrate concentration 50 nM, and final ATP concentration was 5 μM. The reaction was allowed to proceed for 2 hours at room temperature in the dark. The reaction was stopped by quenching with IMAP progressive binding solution according to the protocol of the manufacturer (Molecular Devices). Fluorescein polarization was measured on an Envision multimode reader (Perkin Elmer, Waltham, Mass., USA). Dose-response curves were fitted to a four-parameter logarithmic equation in XLfit 5 (ID Business Solutions, Ltd., Guildford, U.K.).
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 407.52, ALogP 3.99, HBA 7, HBD 3, PSA 90.99, QED 0.59
Compound (SMILES): COc1ccc(C(C)=O)cc1CSc1nc2ccccc2n1CC(=O)O
InChIKey: VCLQAHLNTRBSNX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using testosterone as substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 370.43, ALogP 3.62, HBA 6, HBD 1, PSA 81.42, QED 0.51
Compound (SMILES): COc1ccc(C(C)=O)cc1CSc1nc2cc(F)ccc2n1CC(=O)O
InChIKey: YMSMSUFAXNUPLK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using testosterone as substrate
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 388.42, ALogP 3.76, HBA 6, HBD 1, PSA 81.42, QED 0.49
Compound (SMILES): CCCCNC(=O)c1ccc(OC)c(CSc2nc3cc(F)ccc3n2CC(=O)O)c1
InChIKey: PCMUEDIHLGLRQZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 445.52, ALogP 4.09, HBA 6, HBD 2, PSA 93.45, QED 0.36
Compound (SMILES): COc1ccc(C(=O)N2CCc3ccccc32)cc1CSc1nc2cc(F)ccc2n1CC(=O)O
InChIKey: WYTXJLWGOIYXTG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 491.54, ALogP 4.76, HBA 6, HBD 1, PSA 84.66, QED 0.38
Compound (SMILES): N#Cc1cc(OC(F)(F)F)cc(-c2nc(-c3ccc4[nH]c5c(c4c3)CCC5CC(=O)O)no2)c1
InChIKey: ODAGRTXRMUHDND-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity against human S1P1 by beta arrestin recruitment assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 468.39, ALogP 5.16, HBA 6, HBD 2, PSA 125.03, QED 0.41
Compound (SMILES): N#Cc1cc(OC(F)(F)F)cc(-c2nc(-c3ccc4c(c3)cc3n4CCC3CC(=O)O)no2)c1
InChIKey: HHVPFOZVFPAJBT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity against human S1P1 by beta arrestin recruitment assay
Measurement: EC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 468.39, ALogP 5.09, HBA 7, HBD 1, PSA 114.17, QED 0.43
Compound (SMILES): Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2ccc(F)cc2)s1
InChIKey: XTNGUQKDFGDXSJ-ZXGKGEBGSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 444.52, ALogP 2.97, HBA 6, HBD 4, PSA 90.15, QED 0.49
Compound (SMILES): Cc1cc(OC2CCS(=O)(=O)CC2)cc(C)c1-c1cccc(COc2ccc(CCC(=O)O)c(F)c2)c1
InChIKey: RPAHCZZXEGWBDL-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: GPCRScan assay: inhibition of D4
Measurement: Ki = 1225.46 nM (pChEMBL 5.909999847412109)
Descriptors: MW 526.63, ALogP 5.66, HBA 5, HBD 1, PSA 89.9, QED 0.39
Compound (SMILES): Cc1cn2cc(CC(=O)N3CCC4(CC3)CN(Cc3ccc(-n5nccn5)cc3Cl)C4)nc2s1
InChIKey: MTDYDDJVCIHZKH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: PDSP Secondary Binding target: DRD3 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 480.01 nM (pChEMBL 6.320000171661377)
Descriptors: MW 496.04, ALogP 3.61, HBA 8, HBD 0, PSA 71.56, QED 0.42
Compound (SMILES): N[C@@H]1CCCN(c2c(/C=C3\SC(=O)NC3=O)cccc2-c2ccccc2)C1
InChIKey: MCUJKPPARUPFJM-UWCCDQBKSA-N
Target: Actin-related protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P61160
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 379.49, ALogP 3.61, HBA 5, HBD 2, PSA 75.43, QED 0.8
Compound (SMILES): CC(C)(N)C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc5sncc45)c(Cl)c3)c21
InChIKey: AVHNHPHSQMBYAJ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of N-terminus GST -fused MEK1 expressed using baculovirus infection system using [gamma-33P]ATP preincubated with compound for 5 mins measured after 30 mins by scintillation counting
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 522.03, ALogP 5.08, HBA 9, HBD 3, PSA 119.98, QED 0.26
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H]1c1cccc([N+](=O)[O-])c1
InChIKey: SVJMLYUFVDMUHP-MGBGTMOVSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Ability to displace [3H]prazosin from cloned human Alpha-1A adrenergic receptor
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 609.72, ALogP 6.02, HBA 8, HBD 1, PSA 111.01, QED 0.13
Compound (SMILES): Cc1nc2sc(C(=O)NCc3ccncc3)c(N)c2c(C)c1Cl
InChIKey: XNCQMFVABACABG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation of rat muscarinic M4 receptor assessed as acetylcholine response
Measurement: EC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 346.84, ALogP 3.47, HBA 5, HBD 2, PSA 80.9, QED 0.76
Compound (SMILES): COc1ccc(C(C)=O)cc1CSc1nc2ccccc2n1CC(=O)O
InChIKey: VCLQAHLNTRBSNX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 370.43, ALogP 3.62, HBA 6, HBD 1, PSA 81.42, QED 0.51
Compound (SMILES): COc1ccc(C(C)=O)cc1CSc1nc2cc(F)ccc2n1CC(=O)O
InChIKey: YMSMSUFAXNUPLK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 388.42, ALogP 3.76, HBA 6, HBD 1, PSA 81.42, QED 0.49
Compound (SMILES): N#Cc1cc(OC(F)(F)F)cc(-c2nc(-c3ccc4[nH]c5c(c4c3)CCC5CC(=O)O)no2)c1
InChIKey: ODAGRTXRMUHDND-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Agonist activity against human S1P2 by beta arrestin recruitment assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 468.39, ALogP 5.16, HBA 6, HBD 2, PSA 125.03, QED 0.41
Compound (SMILES): N#Cc1cc(OC(F)(F)F)cc(-c2nc(-c3ccc4c(c3)cc3n4CCC3CC(=O)O)no2)c1
InChIKey: HHVPFOZVFPAJBT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Agonist activity against human S1P2 by beta arrestin recruitment assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 468.39, ALogP 5.09, HBA 7, HBD 1, PSA 114.17, QED 0.43
Compound (SMILES): Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2ccc(F)cc2)s1
InChIKey: XTNGUQKDFGDXSJ-ZXGKGEBGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 444.52, ALogP 2.97, HBA 6, HBD 4, PSA 90.15, QED 0.49
Compound (SMILES): Cc1cc(OC2CCS(=O)(=O)CC2)cc(C)c1-c1cccc(COc2ccc(CCC(=O)O)c(F)c2)c1
InChIKey: RPAHCZZXEGWBDL-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: GPCRScan assay: inhibition of D4
Measurement: Ki = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 526.63, ALogP 5.66, HBA 5, HBD 1, PSA 89.9, QED 0.39
Compound (SMILES): Cc1cn2cc(CC(=O)N3CCC4(CC3)CN(Cc3ccc(-n5nccn5)cc3Cl)C4)nc2s1
InChIKey: MTDYDDJVCIHZKH-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: PDSP Secondary Binding target: DRD4 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 1362.55 nM (pChEMBL 5.869999885559082)
Descriptors: MW 496.04, ALogP 3.61, HBA 8, HBD 0, PSA 71.56, QED 0.42
Compound (SMILES): N[C@@H]1CCCN(c2c(/C=C3\SC(=O)NC3=O)cccc2-c2ccccc2)C1
InChIKey: MCUJKPPARUPFJM-UWCCDQBKSA-N
Target: Actin-related protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P61158
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 379.49, ALogP 3.61, HBA 5, HBD 2, PSA 75.43, QED 0.8
Compound (SMILES): CC(C)(N)C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc5sncc45)c(Cl)c3)c21
InChIKey: AVHNHPHSQMBYAJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK using ATP preincubated with compound for 5 mins measured after 30 mins
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 522.03, ALogP 5.08, HBA 9, HBD 3, PSA 119.98, QED 0.26
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H]1c1cccc([N+](=O)[O-])c1
InChIKey: SVJMLYUFVDMUHP-MGBGTMOVSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Ability to displace [3H]prazosin from cloned human Alpha-1B adrenergic receptor
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 609.72, ALogP 6.02, HBA 8, HBD 1, PSA 111.01, QED 0.13
Compound (SMILES): Cc1nc2sc(C(=O)NCc3ccncc3)c(N)c2c(C)c1Cl
InChIKey: XNCQMFVABACABG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation of rat muscarinic M4 receptor assessed as acetylcholine response
Measurement: EC50 = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 346.84, ALogP 3.47, HBA 5, HBD 2, PSA 80.9, QED 0.76
Compound (SMILES): Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2ccc(F)cc2)s1
InChIKey: XTNGUQKDFGDXSJ-ZXGKGEBGSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Compound was evaluated for inhibition of human SCN5A in an in vitro cell-based assay measured by IonWorks automated patch clamp
Measurement: AC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 444.52, ALogP 2.97, HBA 6, HBD 4, PSA 90.15, QED 0.49
Compound (SMILES): Cc1cc(OC2CCS(=O)(=O)CC2)cc(C)c1-c1cccc(COc2ccc(CCC(=O)O)c(F)c2)c1
InChIKey: RPAHCZZXEGWBDL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: GPCRScan assay: inhibition of DAT
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 526.63, ALogP 5.66, HBA 5, HBD 1, PSA 89.9, QED 0.39
Compound (SMILES): Cc1cn2cc(CC(=O)N3CCC4(CC3)CN(Cc3ccc(-n5nccn5)cc3Cl)C4)nc2s1
InChIKey: MTDYDDJVCIHZKH-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: PDSP Secondary Binding target: HRH2 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 3304.46 nM (pChEMBL 5.480000019073486)
Descriptors: MW 496.04, ALogP 3.61, HBA 8, HBD 0, PSA 71.56, QED 0.42
Compound (SMILES): N[C@@H]1CCCN(c2c(/C=C3\SC(=O)NC3=O)cccc2-c2ccccc2)C1
InChIKey: MCUJKPPARUPFJM-UWCCDQBKSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 379.49, ALogP 3.61, HBA 5, HBD 2, PSA 75.43, QED 0.8
Compound (SMILES): CC(C)(N)C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc5sncc45)c(Cl)c3)c21
InChIKey: AVHNHPHSQMBYAJ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of N-terminus peptide-tagged human recombinant HER4 expressed using baculovirus infection system using [gamma-33P]-ATP preincubated with compound for 5 mins measured after 10 mins by scintillation counting
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 522.03, ALogP 5.08, HBA 9, HBD 3, PSA 119.98, QED 0.26
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H]1c1cccc([N+](=O)[O-])c1
InChIKey: SVJMLYUFVDMUHP-MGBGTMOVSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Ability to displace [3H]prazosin from cloned human Alpha-1D adrenergic receptor
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 609.72, ALogP 6.02, HBA 8, HBD 1, PSA 111.01, QED 0.13
Compound (SMILES): Cc1nc2sc(C(=O)NCc3ccncc3)c(N)c2c(C)c1Cl
InChIKey: XNCQMFVABACABG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO-K1 cells assessed as leftward shift in acetylcholine response treated for 144 secs prior to acetylcholine addition measured for 5 mins by Fluo-4-AM based calcium mobilization assay
Measurement: EC50 = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 346.84, ALogP 3.47, HBA 5, HBD 2, PSA 80.9, QED 0.76
Compound (SMILES): N#Cc1cc(OC(F)(F)F)cc(-c2nc(-c3ccc4[nH]c5c(c4c3)CCC5CC(=O)O)no2)c1
InChIKey: ODAGRTXRMUHDND-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity against human S1P3 by beta arrestin recruitment assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 468.39, ALogP 5.16, HBA 6, HBD 2, PSA 125.03, QED 0.41
Compound (SMILES): N#Cc1cc(OC(F)(F)F)cc(-c2nc(-c3ccc4c(c3)cc3n4CCC3CC(=O)O)no2)c1
InChIKey: HHVPFOZVFPAJBT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity against human S1P3 by beta arrestin recruitment assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 468.39, ALogP 5.09, HBA 7, HBD 1, PSA 114.17, QED 0.43
Compound (SMILES): Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2ccc(F)cc2)s1
InChIKey: XTNGUQKDFGDXSJ-ZXGKGEBGSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 444.52, ALogP 2.97, HBA 6, HBD 4, PSA 90.15, QED 0.49
Compound (SMILES): Cc1cn2cc(CC(=O)N3CCC4(CC3)CN(Cc3ccc(-n5nccn5)cc3Cl)C4)nc2s1
InChIKey: MTDYDDJVCIHZKH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: PDSP Secondary Binding target: SIGMAR1 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 520.42 nM (pChEMBL 6.28000020980835)
Descriptors: MW 496.04, ALogP 3.61, HBA 8, HBD 0, PSA 71.56, QED 0.42
Compound (SMILES): N[C@@H]1CCCN(c2c(/C=C3\SC(=O)NC3=O)cccc2-c2ccccc2)C1
InChIKey: MCUJKPPARUPFJM-UWCCDQBKSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 379.49, ALogP 3.61, HBA 5, HBD 2, PSA 75.43, QED 0.8
Compound (SMILES): CC(C)(N)C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc5sncc45)c(Cl)c3)c21
InChIKey: AVHNHPHSQMBYAJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminus peptide-tagged human recombinant EGFR expressed using baculovirus infection system using [gamma-33P]-ATP preincubated with compound for 5 mins measured after 10 mins by scintillation counting
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 522.03, ALogP 5.08, HBA 9, HBD 3, PSA 119.98, QED 0.26
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H]1c1cccc([N+](=O)[O-])c1
InChIKey: SVJMLYUFVDMUHP-MGBGTMOVSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Ability to displace [3H]rauwolscine from cloned human Alpha-2A adrenergic receptor
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 609.72, ALogP 6.02, HBA 8, HBD 1, PSA 111.01, QED 0.13
Compound (SMILES): Cc1nc2sc(C(=O)NCc3ccncc3)c(N)c2c(C)c1Cl
InChIKey: XNCQMFVABACABG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO-K1 cells assessed as leftward shift in acetylcholine response treated for 144 secs prior to acetylcholine addition measured for 5 mins by Fluo-4-AM based calcium mobilization assay
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 346.84, ALogP 3.47, HBA 5, HBD 2, PSA 80.9, QED 0.76
Compound (SMILES): Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2ccc(F)cc2)s1
InChIKey: XTNGUQKDFGDXSJ-ZXGKGEBGSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 444.52, ALogP 2.97, HBA 6, HBD 4, PSA 90.15, QED 0.49
Compound (SMILES): Cc1cc(OC2CCS(=O)(=O)CC2)cc(C)c1-c1cccc(COc2ccc(CCC(=O)O)c(F)c2)c1
InChIKey: RPAHCZZXEGWBDL-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from human GPR40 receptor expressed in CHO cell membrane after 90 mins by liquid scintillation counting in the presence of 0.2% BSA
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 526.63, ALogP 5.66, HBA 5, HBD 1, PSA 89.9, QED 0.39
Compound (SMILES): Cc1cn2cc(CC(=O)N3CCC4(CC3)CN(Cc3ccc(-n5nccn5)cc3Cl)C4)nc2s1
InChIKey: MTDYDDJVCIHZKH-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]Ghrelin from human GHS-R1a expressed in HEK293 cells after 8 hrs by SPA
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 496.04, ALogP 3.61, HBA 8, HBD 0, PSA 71.56, QED 0.42
Compound (SMILES): N[C@@H]1CCCN(c2c(/C=C3\SC(=O)NC3=O)cccc2-c2ccccc2)C1
InChIKey: MCUJKPPARUPFJM-UWCCDQBKSA-N
Target: Activin receptor type-2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13705
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 379.49, ALogP 3.61, HBA 5, HBD 2, PSA 75.43, QED 0.8
Compound (SMILES): CC(C)(N)C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc5sncc45)c(Cl)c3)c21
InChIKey: AVHNHPHSQMBYAJ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of N-terminus peptide-tagged human recombinant HER2 expressed using baculovirus infection system using [gamma-33P]-ATP preincubated with compound for 5 mins measured after 10 mins by scintillation counting
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 522.03, ALogP 5.08, HBA 9, HBD 3, PSA 119.98, QED 0.26
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H]1c1cccc([N+](=O)[O-])c1
InChIKey: SVJMLYUFVDMUHP-MGBGTMOVSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Ability to displace [3H]rauwolscine from cloned human Alpha-2B adrenergic receptor
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 609.72, ALogP 6.02, HBA 8, HBD 1, PSA 111.01, QED 0.13
Compound (SMILES): Cc1nc2sc(C(=O)NCc3ccncc3)c(N)c2c(C)c1Cl
InChIKey: XNCQMFVABACABG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at human recombinant M4 muscarinic acetylcholine receptor assessed as calcium mobilization by FLIPR analysis
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 346.84, ALogP 3.47, HBA 5, HBD 2, PSA 80.9, QED 0.76
Compound (SMILES): N#Cc1cc(OC(F)(F)F)cc(-c2nc(-c3ccc4[nH]c5c(c4c3)CCC5CC(=O)O)no2)c1
InChIKey: ODAGRTXRMUHDND-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity against human S1P4 by beta arrestin recruitment assay
Measurement: EC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 468.39, ALogP 5.16, HBA 6, HBD 2, PSA 125.03, QED 0.41
Compound (SMILES): N#Cc1cc(OC(F)(F)F)cc(-c2nc(-c3ccc4c(c3)cc3n4CCC3CC(=O)O)no2)c1
InChIKey: HHVPFOZVFPAJBT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity against human S1P4 by beta arrestin recruitment assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 468.39, ALogP 5.09, HBA 7, HBD 1, PSA 114.17, QED 0.43
Compound (SMILES): Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2ccc(F)cc2)s1
InChIKey: XTNGUQKDFGDXSJ-ZXGKGEBGSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 444.52, ALogP 2.97, HBA 6, HBD 4, PSA 90.15, QED 0.49
Compound (SMILES): Cc1cc(OC2CCS(=O)(=O)CC2)cc(C)c1-c1cccc(COc2ccc(CCC(=O)O)c(F)c2)c1
InChIKey: RPAHCZZXEGWBDL-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Displacement of 3-[4-({2',6'-dimethyl-6-[(4-[3H])phenylmethoxy]biphenyl-3-yl}methoxy)phenyl] propanoic acid from rat GPR40 receptor expressed in CHO cell membrane after 90 mins by liquid scintillation counting in the presence of 0.2% BSA
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 526.63, ALogP 5.66, HBA 5, HBD 1, PSA 89.9, QED 0.39
Compound (SMILES): Cc1cn2cc(CC(=O)N3CCC4(CC3)CN(Cc3ccc(-n5nccn5)cc3Cl)C4)nc2s1
InChIKey: MTDYDDJVCIHZKH-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHS-R1a expressed in HEK293 cells assessed as inhibition of ghrelin-induced europium-labeled GTP binding by DELFIA
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 496.04, ALogP 3.61, HBA 8, HBD 0, PSA 71.56, QED 0.42
Compound (SMILES): N[C@@H]1CCCN(c2c(/C=C3\SC(=O)NC3=O)cccc2-c2ccccc2)C1
InChIKey: MCUJKPPARUPFJM-UWCCDQBKSA-N
Target: AarF domain-containing protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TW2
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 379.49, ALogP 3.61, HBA 5, HBD 2, PSA 75.43, QED 0.8
Compound (SMILES): CC(C)(N)C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc5sncc45)c(Cl)c3)c21
InChIKey: AVHNHPHSQMBYAJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 using ATP preincubated with compound for 5 mins measured after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.03, ALogP 5.08, HBA 9, HBD 3, PSA 119.98, QED 0.26
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H]1c1cccc([N+](=O)[O-])c1
InChIKey: SVJMLYUFVDMUHP-MGBGTMOVSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Ability to displace [3H]rauwolscine from cloned human Alpha-2C adrenergic receptor
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 609.72, ALogP 6.02, HBA 8, HBD 1, PSA 111.01, QED 0.13
Compound (SMILES): N#Cc1cc(OC(F)(F)F)cc(-c2nc(-c3ccc4[nH]c5c(c4c3)CCC5CC(=O)O)no2)c1
InChIKey: ODAGRTXRMUHDND-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity against human S1P4 by beta arrestin recruitment assay
Measurement: EC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 468.39, ALogP 5.16, HBA 6, HBD 2, PSA 125.03, QED 0.41
Compound (SMILES): Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2ccc(F)cc2)s1
InChIKey: XTNGUQKDFGDXSJ-ZXGKGEBGSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of SGLT2 (unknown origin)
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 444.52, ALogP 2.97, HBA 6, HBD 4, PSA 90.15, QED 0.49
Compound (SMILES): Cc1cc(OC2CCS(=O)(=O)CC2)cc(C)c1-c1cccc(COc2ccc(CCC(=O)O)c(F)c2)c1
InChIKey: RPAHCZZXEGWBDL-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 receptor expressed in CHO cells assessed as increase in intracellular calcium level for 90 secs by FLIPR assay in the presence of 0.1% BSA
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 526.63, ALogP 5.66, HBA 5, HBD 1, PSA 89.9, QED 0.39
Compound (SMILES): N[C@@H]1CCCN(c2c(/C=C3\SC(=O)NC3=O)cccc2-c2ccccc2)C1
InChIKey: MCUJKPPARUPFJM-UWCCDQBKSA-N
Target: Atypical kinase COQ8A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI60
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 379.49, ALogP 3.61, HBA 5, HBD 2, PSA 75.43, QED 0.8
Compound (SMILES): CC(C)(N)C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc5sncc45)c(Cl)c3)c21
InChIKey: AVHNHPHSQMBYAJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminus FLAG-tagged VEGFR2 expressed using baculovirus infection system after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.03, ALogP 5.08, HBA 9, HBD 3, PSA 119.98, QED 0.26
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H]1c1cccc([N+](=O)[O-])c1
InChIKey: SVJMLYUFVDMUHP-MGBGTMOVSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Compound was tested for inhibition of daunomycin efflux in the resistant human T-lymphoblast cell line CEM vcr1000.
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 609.72, ALogP 6.02, HBA 8, HBD 1, PSA 111.01, QED 0.13
Compound (SMILES): N#Cc1cc(OC(F)(F)F)cc(-c2nc(-c3ccc4[nH]c5c(c4c3)CCC5CC(=O)O)no2)c1
InChIKey: ODAGRTXRMUHDND-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity against human S1P5 by beta arrestin recruitment assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 468.39, ALogP 5.16, HBA 6, HBD 2, PSA 125.03, QED 0.41
Compound (SMILES): N#Cc1cc(OC(F)(F)F)cc(-c2nc(-c3ccc4c(c3)cc3n4CCC3CC(=O)O)no2)c1
InChIKey: HHVPFOZVFPAJBT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity against human S1P5 by beta arrestin recruitment assay
Measurement: EC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 468.39, ALogP 5.09, HBA 7, HBD 1, PSA 114.17, QED 0.43