lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)c1nnc2ccc(-c3ccc(OCCCN(C)C)nc3)cc2c1N[C@@H](C)C1CCOCC1
InChIKey: SJOFSBIUJPEXTG-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta using PIP2 as substrate pretreated for 20 mins followed by substrate addition and measured after 80 mins by luminescence assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 492.62, ALogP 3.61, HBA 8, HBD 2, PSA 101.5, QED 0.41
Compound (SMILES): C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2cn(C3CCCC3)nc2C1)C(F)(F)F
InChIKey: GNQUTXLBMXEVLW-ZDUSSCGKSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate measured after 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.5, ALogP 3.89, HBA 6, HBD 0, PSA 81.5, QED 0.66
Compound (SMILES): Cc1cc(-n2cc3c(n2)CN(C(=O)c2cc(C#N)ccc2OCC2CC2)C3)ccn1
InChIKey: OMNJPZRXYWVPPN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate measured after 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.45, ALogP 3.39, HBA 6, HBD 0, PSA 84.04, QED 0.66
Compound (SMILES): CC(=O)N[C@@H](C)/C=C/c1ccc(Oc2ccc3nc(C(C)(C)O)sc3c2Cl)nc1
InChIKey: HEBFYILXQPIIRX-FYJFLYSWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 431.95, ALogP 4.9, HBA 6, HBD 2, PSA 84.34, QED 0.58
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccc(C3CC3)cc2)c1
InChIKey: YSLNSTXNXMRWMU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Jarid1B Assay: The ability of test compounds to inhibit the activity of Jarid1B was determined in 384-well plate format under the following reaction conditions: 0.8 nM Jarid1B, 300 nM H3K4me3-biotin labeled peptide (Anaspec cat #64357), 2 μM alpha-ketoglutaric acid in assay buffer of 50 mM HEPES, pH7.3, 0.005% Brij35, 0.5 mM TCEP, 0.2 mg/ml BSA, 50 μM sodium L-ascorbate, and 2 μM ammonium iron(II) sulfate. Reaction product was determined quantitatively by TR-FRET after the addition of detection reagent Phycolink Streptavidin-allophycocyanin (Prozyme) and Europium-anti-mono- or di-methylated histone H3 lysine 4 (H3K4me1-2) antibody (PerkinElmer) in the presence of 5 mM EDTA in LANCE detection buffer (PerkinElmer) at a final concentration of 25 nM and 1 nM, respectively. The assay reaction was initiated by the following: 2 μl of the mixture of 900 nM H3K4me3-biotin labeled peptide and 6 μM alpha-ketoglutaric acid with 2 μl of 11-point serial diluted inhibitor in 3% DMSO was added to each well of the plate, followed by the addition of 2 μl of 2.4 nM Jarid1B to initiate the reaction. The reaction mixture was incubated at room temperature for 30 minutes, and terminated by the addition of 6 μl of 5 mM EDTA in LANCE detection buffer containing 50 nM Phycolink Streptavidin-allophycocyanin and 2 nM Europium-anti-H3K4me1-2 antibody. Plates were read by EnVisionMultilabel Reader in TR-FRET mode (excitation at 320 nm, emission at 615 nm and 665 nm) after 1 hour incubation at room temperature. A ratio was calculated (665/615) for each well and fitted to determine inhibition constant (IC50).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 335.36, ALogP 3.42, HBA 5, HBD 1, PSA 77.24, QED 0.75
Compound (SMILES): Clc1ccc(C2CCNCC23CCOCC3)cc1Cl
InChIKey: PVWFBVCEQJHHNP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity to human NET
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 300.23, ALogP 3.87, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): CC(=O)N[C@@H](C)/C=C/c1ccc(Oc2ccc(OCC(F)F)cc2Cl)nc1
InChIKey: XCJPBCQKEBDPDB-PCAWENJQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 396.82, ALogP 4.71, HBA 4, HBD 1, PSA 60.45, QED 0.7
Compound (SMILES): CC(=O)N[C@@H](C)/C=C/c1ccc(Oc2ccc(OCC3CC3)cc2Cl)nc1
InChIKey: VZCGWUMVIRBBSB-XGACYXMMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 386.88, ALogP 4.85, HBA 4, HBD 1, PSA 60.45, QED 0.7
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)cc1)C2=O
InChIKey: LTYQNZUPTCIVLW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using DEF substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.43, ALogP 4.06, HBA 5, HBD 1, PSA 93.14, QED 0.58
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccc(F)cc2)c1
InChIKey: NYJLXELRMWJXFN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) preincubated with enzyme
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 313.29, ALogP 2.68, HBA 5, HBD 1, PSA 77.24, QED 0.78
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)c(CO)c2)cc1
InChIKey: LZLBRISQTJVZNP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Affinity On-target Cellular interaction: (Reporter gene assay (HEK293T cells)) EUB0001159a RORC
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 461.62, ALogP 4.4, HBA 5, HBD 1, PSA 76.07, QED 0.57
Compound (SMILES): CC(=O)N[C@@H](C)/C=C/c1nnc(Oc2ccc(OCC3CC3)cc2Cl)s1
InChIKey: WJNLRKUFDAZPIR-AEBAWRHJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 393.9, ALogP 4.31, HBA 6, HBD 1, PSA 73.34, QED 0.72
Compound (SMILES): CCCCCCCCCN1CCC(c2cccc(O)c2)C1
InChIKey: UTQIQWGFEQDQAG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor expressed in HEK293T cell membranes by radioligand binding assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 289.46, ALogP 4.93, HBA 2, HBD 1, PSA 23.47, QED 0.65
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccccc2)c1
InChIKey: FPJJSKKWGRACAX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) preincubated with enzyme
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 295.3, ALogP 2.54, HBA 5, HBD 1, PSA 77.24, QED 0.78
Compound (SMILES): Cc1cc(-n2cc3c(n2)CN(C(=O)c2cc(S(C)(=O)=O)ccc2N2CCC(F)(F)CC2)C3)ccn1
InChIKey: UVGRMAGENRJKRM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate measured after 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.56, ALogP 3.37, HBA 7, HBD 0, PSA 88.4, QED 0.54
Compound (SMILES): C[C@H]1SC(c2ccccc2O)=N[C@H]1CO
InChIKey: ZVWPMYHMXUXIMC-APPZFPTMSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Displacement of [3H]5-HT from human 5-HT1E receptor expressed in HEK cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 223.3, ALogP 1.63, HBA 4, HBD 2, PSA 52.82, QED 0.8
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(-c2cccc(C(F)(F)F)c2)cc1-c1ccnc(CNCCC2CCNCC2)c1
InChIKey: WSPHMGORSRQULF-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q62205
Assay: Inhibition of mouse Nav1.7 expressed in HEK cells by patch clamp electrophysiology method
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 719.82, ALogP 7.23, HBA 10, HBD 3, PSA 141.92, QED 0.11
Compound (SMILES): CNc1ncc2c(-c3ccc(N4CCN(C)CC4)cc3)nn(CC3CCCC3)c2n1
InChIKey: AKWLDQDWZNJYKL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wild-type human partial length RET (E713 to D1014 residues) expressed in bacterial expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 405.55, ALogP 3.48, HBA 7, HBD 1, PSA 62.11, QED 0.7
Compound (SMILES): C[C@H]1SC(c2ccccc2O)=N[C@@H]1CO
InChIKey: ZVWPMYHMXUXIMC-VXNVDRBHSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Displacement of [3H]5-HT from human 5-HT1E receptor expressed in HEK cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 223.3, ALogP 1.63, HBA 4, HBD 2, PSA 52.82, QED 0.8
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)n2c(SCC(=O)Nc3ccc(S(C)(=O)=O)cc3)nc3ccccc32)c1
InChIKey: HRZCTRGNLVWTGP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase K103N/Y181C double mutant in HIV1 infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 > 10590 nM (pChEMBL 4.974999904632568)
Descriptors: MW 529.67, ALogP 4.02, HBA 8, HBD 1, PSA 115.2, QED 0.36
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Nn2cnc3ccccc32)c(Sc2ccccc2)cc1Cl
InChIKey: ROCHHIGKWGQARA-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Binding affinity to recombinant human full length N-terminal His6-tagged mitochondrial carbonic anhydrase 5A expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 458.95, ALogP 3.87, HBA 6, HBD 2, PSA 107.08, QED 0.47
Compound (SMILES): CC(C)[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=S
InChIKey: ZBDGSGHUORCIBV-INIZCTEOSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-flumazenil from human GABA-A receptor alpha5beta3gamma2 expressed in HEK293 cells by electrophysiology assay
Measurement: EC50 > 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 328.87, ALogP 4.95, HBA 2, HBD 1, PSA 24.39, QED 0.79
Compound (SMILES): Cc1cc(-n2cc3c(n2)CN(C(=O)c2cc(S(C)(=O)=O)ccc2O[C@@H](C)C(F)(F)F)C3)ccn1
InChIKey: UYQCGOZYZBQFLW-AWEZNQCLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate measured after 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.5, ALogP 3.46, HBA 7, HBD 0, PSA 94.39, QED 0.54
Compound (SMILES): CNc1ncc2c(-c3ccc(N4CCN(C)CC4)nc3)nn(Cc3cn(Cc4ccccc4)nn3)c2n1
InChIKey: CXISENKPXGMZEE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of wild-type human partial length MER (R557 to L884 residues) expressed in bacterial expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 495.6, ALogP 2.37, HBA 11, HBD 1, PSA 105.71, QED 0.36
Compound (SMILES): CCCc1cncc2c1CC[C@@H]1CNCCN21
InChIKey: VYXNIKAQYHJXKC-GFCCVEGCSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant 5-HT2C receptor (unknown origin) expressed in HEK293 cells assessed as increase in [3H]-inositol phosphate accumulation by scintillation counting method
Measurement: EC50 = 1.17 nM (pChEMBL 8.930000305175781)
Descriptors: MW 231.34, ALogP 1.76, HBA 3, HBD 1, PSA 28.16, QED 0.84
Compound (SMILES): N#Cc1ccc(O)c(-c2nc(NCc3cnccn3)c3ccccc3n2)c1
InChIKey: QDODJLGZFKWWCO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR T790M/L858R double mutant using poly (Glu,Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 367.1 nM (pChEMBL 6.429999828338623)
Descriptors: MW 354.37, ALogP 3.28, HBA 7, HBD 2, PSA 107.61, QED 0.58
Compound (SMILES): Fc1ccc(-c2noc3c2CCNCC3)cc1
InChIKey: ZUCQKAOSMQWPJG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human 5-HT2B receptor expressed in HEK cell membranes after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 232.26, ALogP 2.17, HBA 3, HBD 1, PSA 38.06, QED 0.82
Compound (SMILES): C[C@@H]1SC(c2ccsc2)=N[C@H]1CO
InChIKey: BRJSCQKEFXGXKH-XPUUQOCRSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]-LSD from human 5-HT5A receptor expressed in Flp-In CHO cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 213.33, ALogP 1.99, HBA 4, HBD 1, PSA 32.59, QED 0.81
Compound (SMILES): COCc1ccc(-c2ccc3ncc(C(N)=O)c(N[C@@H](C)C4CCOCC4)c3c2)cn1
InChIKey: DISRGUXSEDBDDN-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3Kbeta using PIP2/ATP as substrate incubated for 20 mins followed by substrate addition by Kinase Glo reagent based luminescence assay
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 420.51, ALogP 3.77, HBA 6, HBD 2, PSA 99.36, QED 0.6
Compound (SMILES): CC(=O)N1c2ccc(C3=CCNCC3)cc2N(Cc2ccccc2CO)C[C@@H]1C1CC1
InChIKey: ARWMKZDWGIOCEU-AREMUKBSSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Inhibition of BRDT BD2 (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 417.55, ALogP 3.71, HBA 4, HBD 2, PSA 55.81, QED 0.78
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccncc2)cc(OC)c1OC
InChIKey: LTMMHRRDZVGAIL-SNAWJCMRSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 expressed in yeast cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 299.33, ALogP 3, HBA 5, HBD 0, PSA 57.65, QED 0.61
Compound (SMILES): COCCNc1cc(O)c2c(=O)c3c(-c4nccs4)[nH]c(Cc4ccc5c(c4)OCO5)c3oc2c1
InChIKey: VNWKVRSLWCIUCC-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A (SINGLE PROTEIN), Homo sapiens
UniProt: O60658
Assay: Inhibition of PDE8A1 catalytic domain (480 to 820 residues) (unknown origin) expressed in Escherichia coli BL21 using 3H-cAMP as substrate after 15 mins by liquid scintillation counting
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 491.53, ALogP 4.48, HBA 9, HBD 3, PSA 118.84, QED 0.29
Compound (SMILES): Clc1ccc(-c2noc3c2CCNCC3)cc1
InChIKey: IYYKRUUXDACSBG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human 5-HT2B receptor expressed in HEK cell membranes after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 248.71, ALogP 2.68, HBA 3, HBD 1, PSA 38.06, QED 0.84
Compound (SMILES): CNc1ccc(C(N)=O)cn1
InChIKey: HDWPOVNHZLSOTE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 151.17, ALogP 0.22, HBA 3, HBD 2, PSA 68.01, QED 0.64
Compound (SMILES): CNC(=O)c1nnc2ccc(-c3ccc(OCCCN(C)C)nc3)cc2c1N[C@@H](C)C1CCOCC1
InChIKey: SJOFSBIUJPEXTG-SFHVURJKSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of truncated FLAG-tagged mTOR (unknown origin) (1362 to 2549 residues) expressed in HEK293 cells using biotinylated P70 peptide as substrate measured after 90 mins by Alphascreen assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 492.62, ALogP 3.61, HBA 8, HBD 2, PSA 101.5, QED 0.41
Compound (SMILES): C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2cn(C3CCCC3)nc2C1)C(F)(F)F
InChIKey: GNQUTXLBMXEVLW-ZDUSSCGKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate measured after 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.5, ALogP 3.89, HBA 6, HBD 0, PSA 81.5, QED 0.66
Compound (SMILES): Cc1cc(-n2cc3c(n2)CN(C(=O)c2cc(C#N)ccc2OCC2CC2)C3)ccn1
InChIKey: OMNJPZRXYWVPPN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate measured after 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.45, ALogP 3.39, HBA 6, HBD 0, PSA 84.04, QED 0.66
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccc(C3CC3)cc2)c1
InChIKey: YSLNSTXNXMRWMU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: JMJD2C Assay: The ability of test compounds to inhibit the activity of JMJD2C was determined in 384-well plate format under the following reaction conditions: 0.3 nM JMJD2C, 300 nM H3K9me3-biotin labeled peptide (Anaspec cat #64360), 2 μM alpha-ketoglutaric acid in assay buffer of 50 mM HEPES, pH7.3, 0.005% Brij35, 0.5 mM TCEP, 0.2 mg/ml BSA, 50 μM sodium L-ascorbate, and 2 μM ammonium iron(II) sulfate. Reaction product was determined quantitatively by TR-FRET after the addition of detection reagent Phycolink Streptavidin-allophycocyanin (Prozyme) and Europium-anti-di-methylated histone H3 lysine 9 (H3K9me2) antibody (PerkinElmer) in the presence of 5 mM EDTA in LANCE detection buffer (PerkinElmer) at a final concentration of 50 nM and 1 nM, respectively. The assay reaction was initiated by the following: 2 μl of the mixture of 900 nM H3K9me3-biotin labeled peptide and 6 μM alpha-ketoglutaric acid with 2 μl of 11-point serial diluted inhibitor in 3% DMSO were added to each well of the plate, followed by the addition of 2 μl of 0.9 nM JMJD2C to initiate the reaction. The reaction mixture was incubated at room temperature for 30 minutes, and terminated by the addition of 6 μl of 5 mM EDTA in LANCE detection buffer containing 100 nM Phycolink Streptavidin-allophycocyanin and 2 nM Europium-anti-H3K9me2 antibody. Plates were read by EnVisionMultilabel Reader in TR-FRET mode (excitation at 320 nm, emission at 615 nm and 665 nm) after 1 hour incubation at room temperature. A ratio was calculated (665/615) for each well and fitted to determine inhibition constant (IC50).
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 335.36, ALogP 3.42, HBA 5, HBD 1, PSA 77.24, QED 0.75
Compound (SMILES): Clc1ccc(C2CCNCC23CCOCC3)cc1Cl
InChIKey: PVWFBVCEQJHHNP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity to human NET
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 300.23, ALogP 3.87, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)cc1)C2=O
InChIKey: LTYQNZUPTCIVLW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using 7BQ substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.43, ALogP 4.06, HBA 5, HBD 1, PSA 93.14, QED 0.58
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccc(F)cc2)c1
InChIKey: NYJLXELRMWJXFN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Jarid1A Assay: The enzymatic assay of Jarid1A activity is based upon Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) detection. The ability of test compounds to inhibit the activity of Jarid1A was determined in 384-well plate format under the following reaction conditions: 1 nM Jarid1A, 300 nM H3K4me3-biotin labeled peptide (Anaspec cat #64357), 2 μM alpha-ketoglutaric acid in assay buffer of 50 mM HEPES, pH7.3, 0.005% Brij35, 0.5 mM TCEP, 0.2 mg/ml BSA, 50 μM sodium L-ascorbate, and 2 μM ammonium iron(II) sulfate. Reaction product was determined quantitatively by TR-FRET after the addition of detection reagent Phycolink Streptavidin-allophycocyanin (Prozyme) and Europium-anti-mono- or di-methylated histone H3 lysine 4 (H3K4me1-2) antibody (PerkinElmer) in the presence of 5 mM EDTA in LANCE detection buffer (PerkinElmer) at a final concentration of 25 nM and 1 nM, respectively. The assay reaction was initiated by the following: 2 μl of the mixture of 900 nM H3K4me3-biotin labeled peptide and 6 μM alpha-ketoglutaric acid with 2 μl of 11-point serial diluted inhibitor in 3% DMSO was added to each well of plate, followed by the addition of 2 μl of 3 nM Jarid1A to initiate the reaction. The reaction mixture was incubated at room temperature for 30 minutes, and terminated by the addition of 6 μl of 5 mM EDTA in LANCE detection buffer containing 50 nM Phycolink Streptavidin-allophycocyanin and 2 nM Europium-anti-H3K4me1-2 antibody. Plates were read by EnVisionMultilabel Reader in TR-FRET mode (excitation at 320 nm, emission at 615 nm and 665 nm) after 1 hour incubation at room temperature. A ratio was calculated (665/615) for each well and fitted to determine inhibition constant (IC50).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 313.29, ALogP 2.68, HBA 5, HBD 1, PSA 77.24, QED 0.78
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)c(CO)c2)cc1
InChIKey: LZLBRISQTJVZNP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6-His-tagged/APC-labeled human RORgammat LBD extracted from Escherichia coli assessed as inhibition of europium-labeled SRC-1 recruitment incubated for 3 hrs by TR-FRET analysis
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 461.62, ALogP 4.4, HBA 5, HBD 1, PSA 76.07, QED 0.57
Compound (SMILES): CCCCCCCCCN1CCC(c2cccc(O)c2)C1
InChIKey: UTQIQWGFEQDQAG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor expressed in HEK293T cell membranes by radioligand binding assay
Measurement: Ki = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 289.46, ALogP 4.93, HBA 2, HBD 1, PSA 23.47, QED 0.65
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccccc2)c1
InChIKey: FPJJSKKWGRACAX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Jarid1A Assay: The enzymatic assay of Jarid1A activity is based upon Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) detection. The ability of test compounds to inhibit the activity of Jarid1A was determined in 384-well plate format under the following reaction conditions: 1 nM Jarid1A, 300 nM H3K4me3-biotin labeled peptide (Anaspec cat #64357), 2 μM alpha-ketoglutaric acid in assay buffer of 50 mM HEPES, pH7.3, 0.005% Brij35, 0.5 mM TCEP, 0.2 mg/ml BSA, 50 μM sodium L-ascorbate, and 2 μM ammonium iron(II) sulfate. Reaction product was determined quantitatively by TR-FRET after the addition of detection reagent Phycolink Streptavidin-allophycocyanin (Prozyme) and Europium-anti-mono- or di-methylated histone H3 lysine 4 (H3K4me1-2) antibody (PerkinElmer) in the presence of 5 mM EDTA in LANCE detection buffer (PerkinElmer) at a final concentration of 25 nM and 1 nM, respectively. The assay reaction was initiated by the following: 2 μl of the mixture of 900 nM H3K4me3-biotin labeled peptide and 6 μM alpha-ketoglutaric acid with 2 μl of 11-point serial diluted inhibitor in 3% DMSO was added to each well of plate, followed by the addition of 2 μl of 3 nM Jarid1A to initiate the reaction. The reaction mixture was incubated at room temperature for 30 minutes, and terminated by the addition of 6 μl of 5 mM EDTA in LANCE detection buffer containing 50 nM Phycolink Streptavidin-allophycocyanin and 2 nM Europium-anti-H3K4me1-2 antibody. Plates were read by EnVisionMultilabel Reader in TR-FRET mode (excitation at 320 nm, emission at 615 nm and 665 nm) after 1 hour incubation at room temperature. A ratio was calculated (665/615) for each well and fitted to determine inhibition constant (IC50).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 295.3, ALogP 2.54, HBA 5, HBD 1, PSA 77.24, QED 0.78
Compound (SMILES): Cc1cc(-n2cc3c(n2)CN(C(=O)c2cc(S(C)(=O)=O)ccc2N2CCC(F)(F)CC2)C3)ccn1
InChIKey: UVGRMAGENRJKRM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate measured after 7 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.56, ALogP 3.37, HBA 7, HBD 0, PSA 88.4, QED 0.54
Compound (SMILES): C[C@H]1SC(c2ccccc2O)=N[C@H]1CO
InChIKey: ZVWPMYHMXUXIMC-APPZFPTMSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-CT from human 5-HT1D receptor expressed in HEKT cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 223.3, ALogP 1.63, HBA 4, HBD 2, PSA 52.82, QED 0.8
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(-c2cccc(C(F)(F)F)c2)cc1-c1ccnc(CNCCC2CCNCC2)c1
InChIKey: WSPHMGORSRQULF-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08562
Assay: Inhibition of rat Nav1.7 expressed in HEK cells by patch clamp electrophysiology method
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 719.82, ALogP 7.23, HBA 10, HBD 3, PSA 141.92, QED 0.11
Compound (SMILES): CNc1ncc2c(-c3ccc(N4CCN(C)CC4)cc3)nn(CC3CCCC3)c2n1
InChIKey: AKWLDQDWZNJYKL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of wild-type human partial length MTOR (L1382 to W2549 residues) expressed in mammalian expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.55, ALogP 3.48, HBA 7, HBD 1, PSA 62.11, QED 0.7
Compound (SMILES): C[C@H]1SC(c2ccccc2O)=N[C@@H]1CO
InChIKey: ZVWPMYHMXUXIMC-VXNVDRBHSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-CT from human 5-HT1D receptor expressed in HEKT cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 223.3, ALogP 1.63, HBA 4, HBD 2, PSA 52.82, QED 0.8
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Nn2cnc3ccccc32)c(Sc2ccccc2)cc1Cl
InChIKey: ROCHHIGKWGQARA-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase 4 expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 458.95, ALogP 3.87, HBA 6, HBD 2, PSA 107.08, QED 0.47
Compound (SMILES): CC(C)[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=S
InChIKey: ZBDGSGHUORCIBV-INIZCTEOSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Displacement of [3H]-flumazenil from rat GABA-A receptor alpha5beta3gamma2 expressed in HEK293 cells by electrophysiology assay
Measurement: EC50 > 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 328.87, ALogP 4.95, HBA 2, HBD 1, PSA 24.39, QED 0.79
Compound (SMILES): Cc1cc(-n2cc3c(n2)CN(C(=O)c2cc(S(C)(=O)=O)ccc2O[C@@H](C)C(F)(F)F)C3)ccn1
InChIKey: UYQCGOZYZBQFLW-AWEZNQCLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate measured after 7 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.5, ALogP 3.46, HBA 7, HBD 0, PSA 94.39, QED 0.54
Compound (SMILES): CNc1ncc2c(-c3ccc(N4CCN(C)CC4)nc3)nn(Cc3cn(Cc4ccccc4)nn3)c2n1
InChIKey: CXISENKPXGMZEE-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild-type human partial length KIT (I571 to D952 residues) expressed in bacterial expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 495.6, ALogP 2.37, HBA 11, HBD 1, PSA 105.71, QED 0.36
Compound (SMILES): Fc1ccc(-c2noc3c2CCNCC3)cc1
InChIKey: ZUCQKAOSMQWPJG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]LSD from human 5-HT2C receptor expressed in HEK cell membranes after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 785 nM (pChEMBL 6.110000133514404)
Descriptors: MW 232.26, ALogP 2.17, HBA 3, HBD 1, PSA 38.06, QED 0.82
Compound (SMILES): C[C@@H]1SC(c2ccsc2)=N[C@H]1CO
InChIKey: BRJSCQKEFXGXKH-XPUUQOCRSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 213.33, ALogP 1.99, HBA 4, HBD 1, PSA 32.59, QED 0.81
Compound (SMILES): COCc1ccc(-c2ccc3ncc(C(N)=O)c(N[C@@H](C)C4CCOCC4)c3c2)cn1
InChIKey: DISRGUXSEDBDDN-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human recombinant PI3Kgamma using PIP2/ATP as substrate incubated for 20 mins followed by substrate addition by Kinase Glo reagent based luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 420.51, ALogP 3.77, HBA 6, HBD 2, PSA 99.36, QED 0.6
Compound (SMILES): CC(=O)N1c2ccc(C3=CCNCC3)cc2N(Cc2ccccc2CO)C[C@@H]1C1CC1
InChIKey: ARWMKZDWGIOCEU-AREMUKBSSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Displacement of Alexa 647 ligand from 6H-Flag-Tev-BRPF1 (622 to 738 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells after 30 mins by TR-FRET assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 417.55, ALogP 3.71, HBA 4, HBD 2, PSA 55.81, QED 0.78
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccncc2)cc(OC)c1OC
InChIKey: LTMMHRRDZVGAIL-SNAWJCMRSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Competitive inhibition of human CYP1A1 using 7-ethoxyresorufin as substrate
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 299.33, ALogP 3, HBA 5, HBD 0, PSA 57.65, QED 0.61
Compound (SMILES): COCCNc1cc(O)c2c(=O)c3c(-c4nccs4)[nH]c(Cc4ccc5c(c4)OCO5)c3oc2c1
InChIKey: VNWKVRSLWCIUCC-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A2 catalytic domain (181 to 506 residues) (unknown origin) expressed in Escherichia coli BL21 using 3H-cGMP as substrate after 15 mins by liquid scintillation counting
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 491.53, ALogP 4.48, HBA 9, HBD 3, PSA 118.84, QED 0.29
Compound (SMILES): Clc1ccc(-c2noc3c2CCNCC3)cc1
InChIKey: IYYKRUUXDACSBG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]LSD from human 5-HT2C receptor expressed in HEK cell membranes after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 1099 nM (pChEMBL 5.960000038146973)
Descriptors: MW 248.71, ALogP 2.68, HBA 3, HBD 1, PSA 38.06, QED 0.84
Compound (SMILES): CNc1ccc(C(N)=O)cn1
InChIKey: HDWPOVNHZLSOTE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 151.17, ALogP 0.22, HBA 3, HBD 2, PSA 68.01, QED 0.64
Compound (SMILES): CNC(=O)c1nnc2ccc(-c3ccc(OCCCN(C)C)nc3)cc2c1N[C@@H](C)C1CCOCC1
InChIKey: SJOFSBIUJPEXTG-SFHVURJKSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNAPK in human HeLa nuclear cell extracts using FITC-EPPLSQEAFADLWKK as substrate measured after 40 mins by TR-FRET based Lanthascreen assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 492.62, ALogP 3.61, HBA 8, HBD 2, PSA 101.5, QED 0.41
Compound (SMILES): C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2cn(C3CCCC3)nc2C1)C(F)(F)F
InChIKey: GNQUTXLBMXEVLW-ZDUSSCGKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate measured after 7 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.5, ALogP 3.89, HBA 6, HBD 0, PSA 81.5, QED 0.66
Compound (SMILES): Cc1cc(-n2cc3c(n2)CN(C(=O)c2cc(C#N)ccc2OCC2CC2)C3)ccn1
InChIKey: OMNJPZRXYWVPPN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate measured after 7 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.45, ALogP 3.39, HBA 6, HBD 0, PSA 84.04, QED 0.66
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccc(C3CC3)cc2)c1
InChIKey: YSLNSTXNXMRWMU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Enzyme Inhibition Assay: The enzymatic assay of Jarid1A activity is based upon Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) detection. The ability of test compounds to inhibit the activity of Jarid1A was determined in 384-well plate format under the following reaction conditions: 1 nM Jarid1A, 300 nM H3K4me3-biotin labeled peptide (Anaspec cat #64357), 2 μM alpha-ketoglutaric acid in assay buffer of 50 mM HEPES, pH7.3, 0.005% Brij35, 0.5 mM TCEP, 0.2 mg/ml BSA, 50 μM sodium L-ascorbate, and 2 μM ammonium iron(II) sulfate. Reaction product was determined quantitatively by TR-FRET after the addition of detection reagent Phycolink Streptavidin-allophycocyanin (Prozyme) and Europium-anti-mono- or di-methylated histone H3 lysine 4 (H3K4me1-2) antibody (PerkinElmer) in the presence of 5 mM EDTA in LANCE detection buffer (PerkinElmer) at a final concentration of 25 nM and 1 nM, respectively.The assay reaction was initiated by the following: 2 μl of the mixture of 900 nM H3K4me3-biotin labeled peptide and 6 μM alpha-ketoglutaric acid with 2 μl of 11-point serial diluted inhibitor in 3% DMSO was added to each well of plate, followed by the addition of 2 μl of 3 nM Jarid1A to initiate the reaction. The reaction mixture was incubated at room temperature for 30 minutes, and terminated by the addition of 6 μl of 5 mM EDTA in LANCE detection buffer containing 50 nM Phycolink Streptavidin-allophycocyanin and 2 nM Europium-anti-H3K4me1-2 antibody. Plates were read by EnVisionMultilabel Reader in TR-FRET mode (excitation at 320 nm, emission at 615 nm and 665 nm) after 1 hour incubation at room temperature. A ratio was calculated (665/615) for each well and fitted to determine inhibition constant (IC50).
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 335.36, ALogP 3.42, HBA 5, HBD 1, PSA 77.24, QED 0.75
Compound (SMILES): Clc1ccc(C2CCNCC23CCOCC3)cc1Cl
InChIKey: PVWFBVCEQJHHNP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity to human NET
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 300.23, ALogP 3.87, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccc(F)cc2)c1
InChIKey: NYJLXELRMWJXFN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Jarid1B Assay: The ability of test compounds to inhibit the activity of Jarid1B was determined in 384-well plate format under the following reaction conditions: 0.8 nM Jarid1B, 300 nM H3K4me3-biotin labeled peptide (Anaspec cat #64357), 2 μM alpha-ketoglutaric acid in assay buffer of 50 mM HEPES, pH7.3, 0.005% Brij35, 0.5 mM TCEP, 0.2 mg/ml BSA, 50 μM sodium L-ascorbate, and 2 μM ammonium iron(II) sulfate. Reaction product was determined quantitatively by TR-FRET after the addition of detection reagent Phycolink Streptavidin-allophycocyanin (Prozyme) and Europium-anti-mono- or di-methylated histone H3 lysine 4 (H3K4me1-2) antibody (PerkinElmer) in the presence of 5 mM EDTA in LANCE detection buffer (PerkinElmer) at a final concentration of 25 nM and 1 nM, respectively. The assay reaction was initiated by the following: 2 μl of the mixture of 900 nM H3K4me3-biotin labeled peptide and 6 μM alpha-ketoglutaric acid with 2 μl of 11-point serial diluted inhibitor in 3% DMSO was added to each well of the plate, followed by the addition of 2 μl of 2.4 nM Jarid1B to initiate the reaction. The reaction mixture was incubated at room temperature for 30 minutes, and terminated by the addition of 6 μl of 5 mM EDTA in LANCE detection buffer containing 50 nM Phycolink Streptavidin-allophycocyanin and 2 nM Europium-anti-H3K4me1-2 antibody. Plates were read by EnVisionMultilabel Reader in TR-FRET mode (excitation at 320 nm, emission at 615 nm and 665 nm) after 1 hour incubation at room temperature. A ratio was calculated (665/615) for each well and fitted to determine inhibition constant (IC50).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 313.29, ALogP 2.68, HBA 5, HBD 1, PSA 77.24, QED 0.78
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)c(CO)c2)cc1
InChIKey: LZLBRISQTJVZNP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GAL4 DNA-binding domain fused RORgamma (unknown origin) transfected in HEK293T cells co-transfected with GAL4-promoter driven luciferase reporter gene assessed as inhibition of RORgammat transcription incubated for 18 to 20 hrs by plate reader analysis
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 461.62, ALogP 4.4, HBA 5, HBD 1, PSA 76.07, QED 0.57
Compound (SMILES): CCCCCCCCCN1CCC(c2cccc(O)c2)C1
InChIKey: UTQIQWGFEQDQAG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor expressed in HEK293T cell membranes by radioligand binding assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 289.46, ALogP 4.93, HBA 2, HBD 1, PSA 23.47, QED 0.65
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccccc2)c1
InChIKey: FPJJSKKWGRACAX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Jarid1B Assay: The ability of test compounds to inhibit the activity of Jarid1B was determined in 384-well plate format under the following reaction conditions: 0.8 nM Jarid1B, 300 nM H3K4me3-biotin labeled peptide (Anaspec cat #64357), 2 μM alpha-ketoglutaric acid in assay buffer of 50 mM HEPES, pH7.3, 0.005% Brij35, 0.5 mM TCEP, 0.2 mg/ml BSA, 50 μM sodium L-ascorbate, and 2 μM ammonium iron(II) sulfate. Reaction product was determined quantitatively by TR-FRET after the addition of detection reagent Phycolink Streptavidin-allophycocyanin (Prozyme) and Europium-anti-mono- or di-methylated histone H3 lysine 4 (H3K4me1-2) antibody (PerkinElmer) in the presence of 5 mM EDTA in LANCE detection buffer (PerkinElmer) at a final concentration of 25 nM and 1 nM, respectively. The assay reaction was initiated by the following: 2 μl of the mixture of 900 nM H3K4me3-biotin labeled peptide and 6 μM alpha-ketoglutaric acid with 2 μl of 11-point serial diluted inhibitor in 3% DMSO was added to each well of the plate, followed by the addition of 2 μl of 2.4 nM Jarid1B to initiate the reaction. The reaction mixture was incubated at room temperature for 30 minutes, and terminated by the addition of 6 μl of 5 mM EDTA in LANCE detection buffer containing 50 nM Phycolink Streptavidin-allophycocyanin and 2 nM Europium-anti-H3K4me1-2 antibody. Plates were read by EnVisionMultilabel Reader in TR-FRET mode (excitation at 320 nm, emission at 615 nm and 665 nm) after 1 hour incubation at room temperature. A ratio was calculated (665/615) for each well and fitted to determine inhibition constant (IC50).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 295.3, ALogP 2.54, HBA 5, HBD 1, PSA 77.24, QED 0.78
Compound (SMILES): Cc1cc(-n2cc3c(n2)CN(C(=O)c2cc(S(C)(=O)=O)ccc2N2CCC(F)(F)CC2)C3)ccn1
InChIKey: UVGRMAGENRJKRM-UHFFFAOYSA-N
Target: Cytochrome P450 3A5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20815
Assay: Inhibition of CYP3A5 in human liver microsomes using midazolam as substrate measured after 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.56, ALogP 3.37, HBA 7, HBD 0, PSA 88.4, QED 0.54
Compound (SMILES): C[C@H]1SC(c2ccccc2O)=N[C@H]1CO
InChIKey: ZVWPMYHMXUXIMC-APPZFPTMSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-CT from human 5-HT1B receptor expressed in HEK cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 223.3, ALogP 1.63, HBA 4, HBD 2, PSA 52.82, QED 0.8
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(-c2cccc(C(F)(F)F)c2)cc1-c1ccnc(CNCCC2CCNCC2)c1
InChIKey: WSPHMGORSRQULF-UHFFFAOYSA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88420
Assay: Inhibition of rat Nav1.6 expressed in HEK cells by patch clamp electrophysiology method
Measurement: IC50 = 5.014 nM (pChEMBL 8.300000190734863)
Descriptors: MW 719.82, ALogP 7.23, HBA 10, HBD 3, PSA 141.92, QED 0.11
Compound (SMILES): CNc1ncc2c(-c3ccc(N4CCN(C)CC4)cc3)nn(CC3CCCC3)c2n1
InChIKey: AKWLDQDWZNJYKL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of wild-type human partial length VEGFR2 (R787 to P1253 residues) expressed in mammalian expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 405.55, ALogP 3.48, HBA 7, HBD 1, PSA 62.11, QED 0.7
Compound (SMILES): C[C@H]1SC(c2ccccc2O)=N[C@@H]1CO
InChIKey: ZVWPMYHMXUXIMC-VXNVDRBHSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-CT from human 5-HT1B receptor expressed in HEK cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 223.3, ALogP 1.63, HBA 4, HBD 2, PSA 52.82, QED 0.8
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Nn2cnc3ccccc32)c(Sc2ccccc2)cc1Cl
InChIKey: ROCHHIGKWGQARA-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase 3 (4 to 260 residues) expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 458.95, ALogP 3.87, HBA 6, HBD 2, PSA 107.08, QED 0.47
Compound (SMILES): Cc1cc(-n2cc3c(n2)CN(C(=O)c2cc(S(C)(=O)=O)ccc2O[C@@H](C)C(F)(F)F)C3)ccn1
InChIKey: UYQCGOZYZBQFLW-AWEZNQCLSA-N
Target: Cytochrome P450 3A5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20815
Assay: Inhibition of CYP3A5 in human liver microsomes using midazolam as substrate measured after 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.5, ALogP 3.46, HBA 7, HBD 0, PSA 94.39, QED 0.54
Compound (SMILES): CNc1ncc2c(-c3ccc(N4CCN(C)CC4)nc3)nn(Cc3cn(Cc4ccccc4)nn3)c2n1
InChIKey: CXISENKPXGMZEE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of wild-type human partial length AXL (R497 to Y821 residues) expressed in bacterial expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 495.6, ALogP 2.37, HBA 11, HBD 1, PSA 105.71, QED 0.36
Compound (SMILES): Fc1ccc(-c2noc3c2CCNCC3)cc1
InChIKey: ZUCQKAOSMQWPJG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]LSD from human 5-HT3 receptor expressed in HEK cell membranes after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 703 nM (pChEMBL 6.150000095367432)
Descriptors: MW 232.26, ALogP 2.17, HBA 3, HBD 1, PSA 38.06, QED 0.82
Compound (SMILES): C[C@@H]1SC(c2ccsc2)=N[C@H]1CO
InChIKey: BRJSCQKEFXGXKH-XPUUQOCRSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7A receptor expressed in HEK cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 213.33, ALogP 1.99, HBA 4, HBD 1, PSA 32.59, QED 0.81
Compound (SMILES): COCc1ccc(-c2ccc3ncc(C(N)=O)c(N[C@@H](C)C4CCOCC4)c3c2)cn1
InChIKey: DISRGUXSEDBDDN-HNNXBMFYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.51, ALogP 3.77, HBA 6, HBD 2, PSA 99.36, QED 0.6
Compound (SMILES): CC(=O)N1c2ccc(C3=CCNCC3)cc2N(Cc2ccccc2CO)C[C@@H]1C1CC1
InChIKey: ARWMKZDWGIOCEU-AREMUKBSSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human partial length DNA-tagged BRD4 isoform long BD1 expressed in bacterial by BROMOscan method
Measurement: Kd = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 417.55, ALogP 3.71, HBA 4, HBD 2, PSA 55.81, QED 0.78
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccncc2)cc(OC)c1OC
InChIKey: LTMMHRRDZVGAIL-SNAWJCMRSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant human CYP2C19 expressed in HEK293 cells using 3-cyano-7-ethoxycoumarin as substrate pretreated for 30 mins followed by substrate addition measured for 60 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.33, ALogP 3, HBA 5, HBD 0, PSA 57.65, QED 0.61
Compound (SMILES): COCCNc1cc(O)c2c(=O)c3c(-c4nccs4)[nH]c(Cc4ccc5c(c4)OCO5)c3oc2c1
InChIKey: VNWKVRSLWCIUCC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A catalytic domain (449 to 770 residues) (unknown origin) expressed in Escherichia coli BL21 using 3H-cAMP as substrate after 15 mins by liquid scintillation counting
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 491.53, ALogP 4.48, HBA 9, HBD 3, PSA 118.84, QED 0.29
Compound (SMILES): Clc1ccc(-c2noc3c2CCNCC3)cc1
InChIKey: IYYKRUUXDACSBG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]LSD from human 5-HT3 receptor expressed in HEK cell membranes after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 248.71, ALogP 2.68, HBA 3, HBD 1, PSA 38.06, QED 0.84