lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(=O)n(C)c2)c1)c1ccccc1
InChIKey: NYICKBDGGNYVTC-HJPURHCSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor (unknown origin) expressed in human ChaGoK1 cells assessed as inhibition of PMA-stimulated gene expression incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 466.49, ALogP 4, HBA 6, HBD 1, PSA 78.15, QED 0.45
Compound (SMILES): CCOc1ccc(C(C)=O)cc1NC(=O)c1cc(-c2cscn2)cc(-c2nn[nH]n2)c1
InChIKey: BCRZPXIIINLQPD-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Displacement of Histone H4 peptide (1-21) K5/8/12/16Ac-Biotin from recombinant human N-terminal His-tagged CBP bromodomain expressed in Escherichia coli by Alphascreen assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 434.48, ALogP 3.84, HBA 8, HBD 2, PSA 122.75, QED 0.42
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cccc4ccncc34)c12
InChIKey: BJKLUCNVBMHLON-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 2 (333 to 460 residues) expressed in Rosetta2 DE3 cells after 30 mins by Flourescence polarization assay
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 435.49, ALogP 5.92, HBA 6, HBD 1, PSA 89.72, QED 0.37
Compound (SMILES): COc1ccc([C@H](C(=O)Nc2cc(F)c([Si](C)(C)C)c(F)c2)N(C)C(=O)CCC(=O)O)cc1
InChIKey: IMCKLZUIKDKRAW-OAQYLSRUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY-labeled ligand from human His-tagged RORgammat after 20 mins by TR-FRET assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 478.57
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)NC3(C(=O)NO)CN(C(=O)C(C)C)C3)cc2)c2ccccc2n1
InChIKey: HNUAUXSTGWMXRF-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: TR-FRET Assay: Activity of the compounds was investigated using TACE (ADAM17) isolated enzyme. The screening of ADAM17 inhibitors was performed with a profluorescent peptidic substrate (Mca-Pro-Leu-Ala-Gln-Ala-Val-Dpa-Arg-Ser-Ser-Ser-Arg-NH2) which contains a highly fluorescent 7-methoxycoumarin (Mca) group that is efficiently quenched by resonance energy transfer to the 2,4-dinitrophenyl group (Dpa). Mca fluorescence was quenched by the Dpa group until cleavage by ADAM17 at the Ala-Val bond separates the two moieties.The enzymatic reaction was performed in 384-well microplates with a final volume of 10 uL containing 1% DMSO. Recombinant Human ADAM17 catalytic domain (500 nM) was assayed with 40 uM of substrate and serial dilutions of tested inhibitors (from 10000 nM to 0.04 nM). After two hours of incubation at room temperature, the fluorescence was measured using a microplate reader (320/425 nm).
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 512.59, ALogP 2.14, HBA 7, HBD 3, PSA 137.93, QED 0.31
Compound (SMILES): CN1CC[C@@](O)(C#Cc2cccc(-c3ccnc(C(N)=O)n3)c2)C1=O
InChIKey: WKCIEFRRQOMUIG-SFHVURJKSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) expressed in HEK293 cells harboring NFkB-Luc assessed as reduction in NFkB signal after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 336.35, ALogP 0.19, HBA 5, HBD 2, PSA 109.41, QED 0.76
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2ccc3oc(-c4ccc(OC)c(OC)c4)nc3c2)c1
InChIKey: FXXJEARPECYZCK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human N-terminal His-tagged COX2 expressed in baculovirus infected Sf21 cells assessed as reduction in prostaglandin production by enzyme immunoassay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 434.45, ALogP 4.78, HBA 7, HBD 1, PSA 92.05, QED 0.45
Compound (SMILES): O=C(NCCCN1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccccn1
InChIKey: WRRIRYQLTJZUKS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from serotonin 5-HT2A receptor in Sprague-Dawley rat brain cortex homogenates incubated for 15 mins by liquid scintillation spectrometry
Measurement: Ki = 45.3 nM (pChEMBL 7.340000152587891)
Descriptors: MW 382.46, ALogP 1.75, HBA 6, HBD 1, PSA 66.93, QED 0.74
Compound (SMILES): CC(C)CCn1cnc2c(Nc3ccccc3)nc(N[C@H]3CC[C@H](N)CC3)nc21
InChIKey: WSJUVPWAZCBRTD-SAABIXHNSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of recombinant human N-terminal GST-His6 tagged PDGFRalpha (Q551 to L1089 residues) expressed in Sf9 insect cells using poly(Ala,Glu,Lys,Tyr)6:2:5:1 hydrobromide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 393.54, ALogP 4.3, HBA 7, HBD 3, PSA 93.68, QED 0.55
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1-c1ccc(C(=O)NCC(N)=O)cc1
InChIKey: VZKJWTFPORBEEH-LOSJGSFVSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full length recombinant human PDE4B1 expressed in Sf21 insect cells using cAMP as substrate by scintillation proximity assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 528.65, ALogP 4.43, HBA 5, HBD 2, PSA 114.09, QED 0.41
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)C(C)n1nnnc1CN3S(C)(=O)=O
InChIKey: SETHAJZDJPUZDW-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b NS5B polymerase infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 470.49, ALogP 2.47, HBA 8, HBD 1, PSA 123.22, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(NC3CC3)nc2N(C)C1=O
InChIKey: NEIVLVMGHRRCDM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12851
Assay: Inhibition of GCK (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 496.49, ALogP 5.21, HBA 5, HBD 2, PSA 90.46, QED 0.51
Compound (SMILES): C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2cn(-c3ccccc3)nc2C1)C(F)(F)F
InChIKey: FLOKUNMZCPFDCT-AWEZNQCLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at 10 nM to 10 uM at holding potential of -80 mV measured after 5 mins by QPatch automated patch clamp electrophysiology method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.48, ALogP 3.76, HBA 6, HBD 0, PSA 81.5, QED 0.56
Compound (SMILES): O=C1Nc2ccc(F)cc2C1=NN1CCOCC1
InChIKey: VTWBVNZLNQXFIV-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant catalytic human GST-tagged LLRK2 G2019S mutant (970 to 2527 residues) expressed in baculovirus expression system using LRRKtide as substrate after 1 hr by alexaFluor-ADP-based FRET assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 249.24, ALogP 0.81, HBA 4, HBD 1, PSA 53.93, QED 0.8
Compound (SMILES): Cn1ccnc1C(O)(c1ccnc(F)c1)c1ccc2nc(Cl)c(-c3ccccc3)c(Cl)c2c1
InChIKey: UCUWSCFHYLUMMT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GAL4 DBD-fused wild type human RORgammat LBD (850 to 1635 residues) expressed in HEK293T cells assessed as inhibition of transcriptional activity after 24 hrs by dual-glo luciferase reporter gene assay
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 479.34, ALogP 5.76, HBA 5, HBD 1, PSA 63.83, QED 0.33
Compound (SMILES): NCc1ccc(-c2ncccn2)cc1
InChIKey: NCQYEJBFHRMHKN-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-DHA from Nb69-fused beta2 adrenergic receptor (unknown origin) expressed in Sf9 cell membranes after 2 hrs by microbeta scintillation counting method
Measurement: Ki > 1000000 nM (pChEMBL 3)
Descriptors: MW 185.23, ALogP 1.6, HBA 3, HBD 1, PSA 51.8, QED 0.77
Compound (SMILES): CN1c2cc(-c3ccncc3)sc2C(=O)NC1(C)C
InChIKey: IGGVZMGXHOUJJL-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human Cdc7 (1 to 574 residues)/human N-terminal GST-tagged DBF4 (1 to 674 residues) expressed in baculovirus expression system using His-tagged MCM2 as substrate preincubated for 10 mins followed by ATP addition by HTRF assay
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 273.36, ALogP 2.73, HBA 4, HBD 1, PSA 45.23, QED 0.87
Compound (SMILES): Cl.NCc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: DRGIZFGSEKSFIC-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Non-competitive inhibition of human recombinant MMP8 catalytic domain using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 335.45, ALogP 2.83, HBA 5, HBD 1, PSA 69.39, QED 0.82
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: OKMNJCSWWXNIJM-OIDKVKGJSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of acetyl choline-induced membrane currents pre-incubated for 5 mins prior to acetyl choline pulse at -70 mV potential by two-electrode voltage clamp assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 1558.93
Compound (SMILES): Cc1ccccc1CNCC(=O)Nc1ccc2nc3n(c(=O)c2c1)CCC3
InChIKey: MKVRLRPVYJXCMO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE pre-incubated for 6 mins before ATCI substrate addition and measured after 12 mins by DTNB reagent dependent UV-Vis spectrophotometry based Ellman's method
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 362.43, ALogP 2.38, HBA 5, HBD 2, PSA 76.02, QED 0.73
Compound (SMILES): O=C(NCCN1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccccn1
InChIKey: AHAVPKAZYJDKPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from serotonin 5-HT2A receptor in Sprague-Dawley rat brain cortex homogenates incubated for 15 mins by liquid scintillation spectrometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 368.44, ALogP 1.36, HBA 6, HBD 1, PSA 66.93, QED 0.83
Compound (SMILES): O=S(=O)(Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1)C1CC2OC1C(c1ccc(O)cc1)=C2c1ccc(O)cc1
InChIKey: RHNPKEKHLZQMJA-OWOJBTEDSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta LBD after 2 hrs in absence of light by competitive fluorometric binding assay
Measurement: Ki = 314.5 nM (pChEMBL 6.5)
Descriptors: MW 570.62, ALogP 5.54, HBA 8, HBD 4, PSA 133.52, QED 0.17
Compound (SMILES): CC(=O)N1c2ccccc2N(Cc2ccccc2C#N)CC1C1CC1
InChIKey: SMZOVOYIYNDCGX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of (+)-JQ1 from 6H-Thr BRD4 Y97A mutant BD2 (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 331.42, ALogP 3.71, HBA 3, HBD 0, PSA 47.34, QED 0.86
Compound (SMILES): O=C(O)c1noc(-c2ccccc2)c1-c1cccc(-c2ccc(O)c(F)c2)c1
InChIKey: FBTXCROSIHTIDC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B using pNPP as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.36, ALogP 5.22, HBA 4, HBD 2, PSA 83.56, QED 0.51
Compound (SMILES): Cc1cc(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)ccn1
InChIKey: GMIIBGMXAFTTLG-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1epsilon expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 477.48, ALogP 3.12, HBA 9, HBD 2, PSA 109.67, QED 0.4
Compound (SMILES): COc1ccc2c(c1)CCN(C(=O)CC(C)(O)CC(=O)O)[C@H]2C(=O)Nc1cc(F)c([Si](C)(C)C)c(F)c1
InChIKey: IPPAERJETDTXRQ-GEPVFLLWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY-labeled ligand from human His-tagged RORgammat after 20 mins by TR-FRET assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 534.63
Compound (SMILES): O=C(NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(COc2cc(Cl)c(CN3CSC[C@H]3C(=O)N3CCN(C4CC4)c4ccccc43)cc2Cl)o1
InChIKey: USKBFUMRSGYUDN-IIYBCFIJSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 751.69, ALogP 2.22, HBA 12, HBD 6, PSA 179.41, QED 0.14
Compound (SMILES): COc1ccc(-c2c3c4cc(O)c(OCCCN(C)C)cc4oc(=O)c3n3ccc4cc(O)c(OC)cc4c23)cc1O.O=C(O)C(F)(F)F
InChIKey: BTTNGHZFYUKTRE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wild type EGFR (696 to C-terminal residues) (unknown origin) preincubated for 30 mins followed by poly (Glu-Tyr) biotinylated peptide substrate addition measured after 30 mins in presence of ATP by ELISA
Measurement: IC50 = 47.8 nM (pChEMBL 7.320000171661377)
Descriptors: MW 570.6, ALogP 5.48, HBA 10, HBD 3, PSA 126.24, QED 0.16
Compound (SMILES): CC(C)c1ccccc1OCC(C)N1CCC(NS(=O)(=O)c2cccc(F)c2)CC1
InChIKey: OKAFOYKPULJLPN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 or CHO-K1 cells after 1 hr by microbeta counting analysis
Measurement: Ki = 962 nM (pChEMBL 6.019999980926514)
Descriptors: MW 434.58, ALogP 4.16, HBA 4, HBD 1, PSA 58.64, QED 0.68
Compound (SMILES): COc1cc(C(=O)NCCN(C)C)ccc1Nc1ncc2c(n1)N(C1CCCC1)[C@H](C)C(=O)N2C
InChIKey: VBDIOKSSYUZONA-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human recombinant PLK1 by Z-Lyte assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 481.6, ALogP 2.63, HBA 8, HBD 2, PSA 102.93, QED 0.59
Compound (SMILES): Cl.O=C(O)CCN1CCC2(CC1)COc1cc(OCc3cccc(Cl)c3Cl)ccc12
InChIKey: ICASHIUFLPHUSZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells assessed as increase in calcium flux by aequorin-derived luminescence assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 436.33, ALogP 4.77, HBA 4, HBD 1, PSA 59, QED 0.71
Compound (SMILES): CNC(=O)c1cc(C)c(-c2ccc(F)c3c2CC[C@H]3Nc2ccc([C@H]3C[C@@H]3C(=O)O)nc2)c(C)c1
InChIKey: UWYJLJXDKKINEA-AWRGLXIESA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP-2C8: The inhibition of cytochrome P450 2C8-isoenzyme catalyzed deethylation of amodiaquine by the test compound is assayed at 37° C. with human liver microsomes. All assays are carried out on a robotic system in 96 well plates. The final incubation volume contains TRIS buffer (0.1 M), MgCl2 (5 mM), human liver microsomes (0.05 mg/mL), amodiaquine (1 μM) and the test compound at five different concentrations or no compound (high control) in duplicate (e.g. highest concentration 10-50 μM with subsequent serial 1:4 dilutions). Following a short preincubation period, reactions are started with the cofactor (NADPH, 1 mM) and stopped by cooling the incubation down to 8° C. and subsequently by addition of one volume of acetonitrile. An internal standard solution¿the stable isotope d5-desethylamodiaquine is added after quenching of incubations. Peak area analyte (=metabolite formed) and internal standard is determined by LC-MS/MS. The resulting peak area ratio analyte to internal standard in these incubations is compared to a control activity containing no test compound. Within each of the assay runs, the IC50 of a positive control inhibitor (Montelukast) is determined. Experimental IC50 values are calculated by least square regression according to the following equation: % control activity=(100% control activity/(1+(I/IC 50)S))−B with I=inhibitor concentration; S=slope factor; B=background activity (lower plateau of the inhibition curve).
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 473.55, ALogP 5.15, HBA 4, HBD 3, PSA 91.32, QED 0.46
Compound (SMILES): C[C@H](Oc1ccc(C#N)cc1C(=O)N1Cc2cn(-c3ccccc3F)nc2C1)C(F)(F)F
InChIKey: VKGADGOKBFTLBI-ZDUSSCGKSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1c expressed in HEK293 cells assessed as reduction in [14C]glycine uptake after 2 hrs by microbeta scintillation counting method
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 444.39, ALogP 4.37, HBA 5, HBD 0, PSA 71.15, QED 0.56
Compound (SMILES): CCOc1ccc(-c2c(C#N)c(N)nc(SCc3ncc[nH]3)c2C#N)cc1
InChIKey: MIKJZSSGWVFBKS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 60 mins by scintillation counting analysis
Measurement: Ki = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 376.45, ALogP 3.49, HBA 7, HBD 2, PSA 124.4, QED 0.63
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(-c3cc(-c4ccc(C(=O)O)cc4)ccc3OCCCO)ccc21
InChIKey: CPUYTQLSRRIINE-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Agonist activity at GAL4 DNA-binding domain-tagged RARalpha (unknown origin) ligand-binding domain expressed in human HG5LN cells incubated for 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 458.6, ALogP 6.83, HBA 3, HBD 2, PSA 66.76, QED 0.38
Compound (SMILES): CC(=O)c1c(OCCCN2CCN(c3cccc(F)c3)CC2)ccc2c(C)cc(=O)oc12
InChIKey: QEPRVEDPLBQHQT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in CHO-K1 cell membranes after 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 438.5, ALogP 4.03, HBA 6, HBD 0, PSA 62.99, QED 0.32
Compound (SMILES): COc1ccccc1C1CCN(C(=O)Cc2cccc(F)c2F)C1
InChIKey: CJSHXBNQPCUHJC-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Competitive inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH after 10 mins by fluorescence assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 331.36, ALogP 3.53, HBA 2, HBD 0, PSA 29.54, QED 0.86
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1cc(N2CCN(S(C)(=O)=O)CC2)nc(N2CCOCC2)n1
InChIKey: ZENJZLZEKPEWFK-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His-tagged human PI3K p110beta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 523.57, ALogP 1.68, HBA 10, HBD 0, PSA 105.92, QED 0.48
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(OC2OCCNC2c2ccc3ncccc3c2)cc1F
InChIKey: ZBWZKAJHOJNAGP-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in channel current at -60 mV holding potential after 600 secs by barracuda automated electrophysiology method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 505.53, ALogP 3.23, HBA 9, HBD 2, PSA 115.33, QED 0.41
Compound (SMILES): O=C(O)CCC(=O)N(C1CC1)[C@H]1c2ccccc2N(C(=O)c2ccc(F)cc2)[C@H]2CC[C@H]21
InChIKey: YKQQDFBLNIXCDS-IZIIKQMZSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTh2 expressed in HEK cells assessed as inhibition of DK-PGD2-mediated attenuation of forskolin-induced intracellular cAMP accumulation preincubated for 10 mins followed by forskolin stimulation measured after 10 to 60 mins by ELISA based chemiluminescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 436.48, ALogP 4.16, HBA 3, HBD 1, PSA 77.92, QED 0.74
Compound (SMILES): Cn1c(C#N)c2c(c1C(=O)NCc1ncccc1OCC(F)(F)F)CCC(C)(C)C2
InChIKey: ODBFLLSFZNXGTN-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant human Cav3.2 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 20 mins measured at 10 secs interval for 2 to 6 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 420.44, ALogP 3.68, HBA 5, HBD 1, PSA 79.94, QED 0.8
Compound (SMILES): CCOCc1ccccc1CNC(=O)c1sc(Br)c2c1CCC(C)(C)C2
InChIKey: JDILCTWLFHJOTL-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant human Cav3.2 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 20 mins measured at 10 secs interval for 2 to 6 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 436.42, ALogP 5.49, HBA 3, HBD 1, PSA 38.33, QED 0.65
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(OC2OCCNC2c2ccc(Cl)cc2Cl)cc1F
InChIKey: FWOFOQXHCXPWFC-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Antagonist activity at recombinant human Nav1.5 expressed in HEK293 cells assessed as reduction in channel current at -50 mV holding potential after 600 secs by barracuda automated electrophysiology method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 523.37, ALogP 3.99, HBA 8, HBD 2, PSA 102.44, QED 0.5
Compound (SMILES): Nc1nc(/C=C/CNC(=O)c2cc3cc(Cl)ccc3[nH]2)c[nH]1
InChIKey: KZGCMSHMRDZXCJ-OWOJBTEDSA-N
Target: Potassium voltage-gated channel subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P16389
Assay: Inhibition of human Kv1.2 expressed in CHO cells at -80 mV holding potential by whole cell automated patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 315.76, ALogP 2.57, HBA 3, HBD 4, PSA 99.59, QED 0.6
Compound (SMILES): CCNC(=O)c1cc(OCCCCN2CCC(c3noc4cc(F)ccc34)CC2)ccn1
InChIKey: DLLDYOMDZPUMBB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonistic activity at human dopamine D2 receptor measured after 60 mins by Lance Ultra cAMP assay
Measurement: IC50 = 37.6 nM (pChEMBL 7.420000076293945)
Descriptors: MW 440.52, ALogP 4.15, HBA 6, HBD 1, PSA 80.49, QED 0.5
Compound (SMILES): O=C(Cc1ccccc1F)N1CCC(c2ccccc2)C1
InChIKey: OVQXODRNAKHRKI-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Competitive inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH after 10 mins by fluorescence assay
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 283.35, ALogP 3.38, HBA 1, HBD 0, PSA 20.31, QED 0.85
Compound (SMILES): CCOC(=O)c1c(C)oc2cc(OCCc3ccccc3)c(OCc3oc4cc(OC)c(OS(=O)(=O)[O-])cc4c3C(=O)OCC)cc12.[Na+]
InChIKey: UKKMFJZHHXIETC-UHFFFAOYSA-M
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human fluorescence labelled FPRCK-alpha thrombin by fluorimetric method
Measurement: Kd = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 668.67, ALogP 6.23, HBA 12, HBD 1, PSA 170.17, QED 0.1
Compound (SMILES): COc1ccc(C(C)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1
InChIKey: MFGRGRRQSYVIFL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in human USOS-beta-arrestin-hMOR-PathHunter cells incubated for 90 mins by beta-arrestin-2 enzyme fragment complementation assay
Measurement: EC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 351.45, ALogP 3.74, HBA 4, HBD 1, PSA 50.26, QED 0.78
Compound (SMILES): CN(C)S(=O)(=O)c1cc(NC(=O)CCl)ccc1Cl
InChIKey: YEHYODCKTNLFQU-UHFFFAOYSA-N
Target: Glutathione S-transferase omega-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78417
Assay: Inhibition of CMFDA binding to human N-terminal 6x-His-tagged GSTO1-1 preincubated for 30 mins followed by CMFDA addition and measured after 30 mins by in-gel fluorescence binding assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 311.19, ALogP 1.77, HBA 3, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(C4=CCC(CC(=O)NO)CC4)ccc3OCC)nc12
InChIKey: SXCSLLBVFPUGIZ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length human recombinant C-terminal His-tagged HDAC2 expressed in baculovirus infected sf9 cells using fluorogenic HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 465.55, ALogP 3.75, HBA 7, HBD 3, PSA 122.13, QED 0.34
Compound (SMILES): N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cccc(F)c2)[C@@]2(C(=O)NC3CC(F)(F)C3)CCc3ccccc32)c1
InChIKey: ITFBHXRJPOWXEZ-FKAPRUDGSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant in human HT1080 cells assessed as reduction in 2-hydroxyglutarate production after 48 hrs by LC-MS/MS analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 573.58, ALogP 4.38, HBA 5, HBD 1, PSA 106.4, QED 0.47
Compound (SMILES): O=C(c1cnc2ccc(F)cc2c1N1C[C@H]2CCCC[C@H]2C1)N1CCN(C(=O)C2CC2)CC1
InChIKey: HYFZZFNHECDBKF-KDURUIRLSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 450.56, ALogP 3.69, HBA 4, HBD 0, PSA 56.75, QED 0.72
Compound (SMILES): Cc1cc(N2CC(NC(=O)c3ccc4nc(C)cc(C)c4c3)C2)cc(OC(F)F)n1
InChIKey: IHRLLUNZRZZWBF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation of rat M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 412.44, ALogP 3.78, HBA 5, HBD 1, PSA 67.35, QED 0.69
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4ccc(=O)[nH]c4)cc3)cc2C(F)(F)F)CC1
InChIKey: LBELDIIRDVZLHQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR using cisbio TK biotin-peptide as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by HTRF assay
Measurement: IC50 = 95.3 nM (pChEMBL 7.019999980926514)
Descriptors: MW 499.54, ALogP 4.84, HBA 4, HBD 3, PSA 80.47, QED 0.45
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C=O)(c3ccccc3)CC2)CC1
InChIKey: VOXMVUIBQYRLEA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 524.62, ALogP 2.83, HBA 6, HBD 0, PSA 90.89, QED 0.48
Compound (SMILES): CN1CCC=C(c2cnc(F)c(-c3ccccc3)c2)C1
InChIKey: ATCBIOUTXLXYDP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as reduction in acetylcholine-induced peak current at -60 mV holding potential by electrophysiology method
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 268.33, ALogP 3.61, HBA 2, HBD 0, PSA 16.13, QED 0.77
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN)C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O
InChIKey: PZHKRLOAVQGICB-ZXXOOQSLSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Non-competitive inhibition of Bacillus anthracis lethal factor protease using substrate containing CyPet and YPet linked by RRKKVYPYPMEGTIA sequence preincubated for 30 mins followed by substrate addition measured every 2 mins for 3 hrs by FRET assay
Measurement: Ki = 946 nM (pChEMBL 6.019999980926514)
Descriptors: MW 2001.52
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)C(=O)CCCN3S(C)(=O)=O
InChIKey: LTAFEXWDIARIIR-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b NS5B polymerase infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 430.46, ALogP 3.34, HBA 5, HBD 1, PSA 96.69, QED 0.69
Compound (SMILES): CN(C(=O)CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)C(C)(C)C
InChIKey: GDENZVFEXVRWNZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of full length human N-terminal MAHHHHHH-tagged ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate after 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 471.99, ALogP 3.6, HBA 6, HBD 1, PSA 87.66, QED 0.72
Compound (SMILES): CC1(C)SC[C@@H](C(=O)N2CCN(C3CC3)c3ccccc32)N1Cc1cc(Cl)ccc1Cl
InChIKey: LHLAYHXMGVWVBK-QFIPXVFZSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 476.47, ALogP 5.66, HBA 4, HBD 0, PSA 26.79, QED 0.57
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)Nc1cccnc1
InChIKey: OYIUXYQRQGNVMN-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNAP (unknown origin) using PPi as substrate
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 298.75, ALogP 2.54, HBA 4, HBD 1, PSA 68.29, QED 0.94
Compound (SMILES): COC(=O)CNP(=O)(CC/C=C(\C)CO)Oc1ccc2ccccc2c1
InChIKey: SZNYPAMETXOANG-GIDUJCDVSA-N
Target: Butyrophilin subfamily 3 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00481
Assay: Binding affinity to BTN3A1 in human Vgamma9 Vdelta2 T cells mixed with human K562 cells pretreated with compound for 4 hrs assessed as INF-gamma production measured after 20 hrs by ELISA
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 377.38, ALogP 3.5, HBA 5, HBD 2, PSA 84.86, QED 0.4
Compound (SMILES): CC(=O)N1CCc2c(c(-c3cc(CO)cc4ccncc34)nn2C2CCOCC2)C1
InChIKey: KWIKREJEUAQYNI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (unknown origin) by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 406.49, ALogP 2.85, HBA 6, HBD 1, PSA 80.48, QED 0.72
Compound (SMILES): CC1(C)CCc2nc3c(F)cc(-c4nc(Nc5ccc(CN6CCN(CCF)CC6)cn5)ncc4F)cc3n21
InChIKey: PYAFOBDKPDBAIO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/ G1/S-specific cyclin-D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full length CDK1/Cyclin D3 expressed in baculovirus infected Sf9 insect cells using histone H1 substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 536.61, ALogP 4.68, HBA 8, HBD 1, PSA 75, QED 0.37
Compound (SMILES): CC(C)c1cccc(OCCN2CCC(NS(=O)(=O)c3ccccc3)CC2)c1
InChIKey: VWCNBJLFVSUVER-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human serotonin 5-HT1A receptor expressed in HEK293 cells incubated for 1 hr by radioligand binding assay
Measurement: Ki = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 402.56, ALogP 3.63, HBA 4, HBD 1, PSA 58.64, QED 0.73
Compound (SMILES): Nc1nc(N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)c2ncsc2n1
InChIKey: CNXDOLJRDFSDIB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4K3beta in human PBMC assessed as reduction in mitomycin-C treated human RPMI1788 cells-stimulated lymphocyte proliferation by measuring reduction in [3H]thymidine incorporation preincubated for 5 days followed by [3H]thymidine addition measured after 18 hrs by liquid scintillation counting method
Measurement: IC50 = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 404.88, ALogP 2.05, HBA 8, HBD 1, PSA 97.47, QED 0.71
Compound (SMILES): O=C(NCc1ccccc1OCC(F)(F)F)c1nn(CC(F)(F)F)c(-c2ccccc2)c1Br
InChIKey: UEMOLKFKCPDIDO-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant human Cav3.2 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 3 mins followed by CaCl2 stimulation by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 536.27, ALogP 5.75, HBA 4, HBD 1, PSA 56.15, QED 0.39
Compound (SMILES): COc1ccc(CC(=O)Nc2ccn(Cc3ccccc3)n2)cc1
InChIKey: IHNBTKKPNYEOEY-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant Cav3.2 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 321.38, ALogP 3.12, HBA 4, HBD 1, PSA 56.15, QED 0.76
Compound (SMILES): COc1ccc2c(c1)CCN(C(=O)CC(C)(C)CC(=O)O)[C@H]2C(=O)Nc1cc(F)c([Si](C)(C)C)c(F)c1
InChIKey: IAUQYAHIBMNLTI-XMMPIXPASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY-labeled ligand from human His-tagged RORgammat after 20 mins by TR-FRET assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 532.66
Compound (SMILES): COc1ccc(Cn2cc(C(=O)NCCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)c(=O)c3ccccc32)cc1
InChIKey: MXLDMFKZOSQDCE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 2 mins time interval by Ellman's method
Measurement: IC50 = 41.9 nM (pChEMBL 7.380000114440918)
Descriptors: MW 581.12, ALogP 6.37, HBA 6, HBD 2, PSA 85.25, QED 0.2
Compound (SMILES): Cc1csc(-c2cnc3ccn(Cc4ccc(C(F)(F)F)o4)c3c2)c1
InChIKey: ILCDOFUXUXWKBB-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Modulation of recombinant human GluN1/GluN2B NMDA receptor expressed in mammalian cells assessed as inhibition of glutamate/glycine-induced intracellular calcium flux pretreated for 5 mins followed by glutamate/glycine addition measured after 5 mins by calcium 5 dye based FLIPR assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 362.38, ALogP 5.73, HBA 4, HBD 0, PSA 30.96, QED 0.47
Compound (SMILES): CCCCNc1nc(N)nc2cccc(C(=O)NC)c12
InChIKey: GVIUZMOSJDBOBT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.34, ALogP 1.78, HBA 5, HBD 3, PSA 92.93, QED 0.72
Compound (SMILES): CCOC(=O)COc1cccc(-c2nc3cc(NC(=O)[C@H](C)Oc4cccc(Cl)c4Cl)ccc3o2)c1
InChIKey: UOFJHNFKRMWTOR-HNNXBMFYSA-N
Target: GMP reductase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2T1
Assay: Inhibition of human GMPR2 using GMP as substrate by spectrophotometric method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 529.38, ALogP 6.15, HBA 7, HBD 1, PSA 99.89, QED 0.26
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](C[C@@H]4C[C@@]45C[C@@H](O)CC[C@]35C)[C@@H]1CC=C2c1cccnc1
InChIKey: SGBMHXUDAZFBJG-JLWXQJBRSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of C-terminal His-tagged recombinant human CYP17A1delta19H mutant expressed in Escherichia coli DH5alpha assessed as decrease in progesterone hydroxylation preincubated for 3 mins followed by NADPH addition measured after 10 mins in presence of cytochrome p450 reductase by LC-MS/MS method
Measurement: IC50 = 7.83 nM (pChEMBL 8.109999656677246)
Descriptors: MW 363.55, ALogP 5.48, HBA 2, HBD 1, PSA 33.12, QED 0.72
Compound (SMILES): Cc1ccc(C2SCC(=O)N2c2n[nH]c(=S)s2)cc1
InChIKey: VGXMOTXNDBDEBG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 using arachidonic acid as substrate incubated for 5 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 309.44, ALogP 3.29, HBA 5, HBD 1, PSA 48.99, QED 0.86
Compound (SMILES): COc1ccc(Nc2ccc3c(c2)C2(C)CCN(CC4CC4)C(C3)C2C)cc1
InChIKey: DJFFPOVRKTXBHV-UHFFFAOYSA-N
Target: G_PROTEIN_RECEP_F1_2 domain-containing protein (SINGLE PROTEIN), Cavia porcellus
UniProt: A0A286XTF2
Assay: Displacement of [3H]Naltrindole from DOR in guinea pig brain membranes after 3 hrs by scintillation counting method
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 376.54, ALogP 5.37, HBA 3, HBD 1, PSA 24.5, QED 0.76
Compound (SMILES): COc1cc2ccc3cc2cc1CCCC(C)(C)CCOC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@@]3(OC)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C1CC1
InChIKey: XWMLCUOICPXZQV-ZHJKUISPSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV genotype 1a H77 NS3 protease infected in human HuH7 replicon cells assessed as reduction in viral replication after 4 days by luciferase reporter gene assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 795.01, ALogP 5.08, HBA 9, HBD 3, PSA 169.44, QED 0.33
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(N)c2)n1
InChIKey: AFYVDDVXNBWDRP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR E746_A750 deletion/T790M mutant in human growth-resistant PC9 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 440.94, ALogP 4.01, HBA 8, HBD 2, PSA 88.77, QED 0.56
Compound (SMILES): N[C@H]1CC[C@H](Nc2nc(Nc3ccc(N4CCCC4)cc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: WRGRJKULXMMAHN-KESTWPANSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST/His6-fused recombinant wild type human FLT3 (R571 to S993 residues) expressed in Sf9 insect cells using poly (Ala,Glu,Lys,Tyr) 6:2:5:1 hydrobromide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 460.63, ALogP 4.97, HBA 8, HBD 3, PSA 96.92, QED 0.48
Compound (SMILES): Fc1cccc(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(NCCCN4CCOCC4)nc32)c1
InChIKey: LDJINQMSHHUBDM-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1epsilon expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 537.55, ALogP 3.86, HBA 9, HBD 3, PSA 108.81, QED 0.24
Compound (SMILES): Cc1cc2ncn(CC(=O)c3cc(S(N)(=O)=O)c(Cl)cc3Cl)c2cc1C
InChIKey: KQWDYZRSOUJMMK-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human full length N-terminal His-tagged carbonic anhydrase 13 (1 to 262 residues) expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 47.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 412.3, ALogP 3.49, HBA 5, HBD 1, PSA 95.05, QED 0.66
Compound (SMILES): Nc1c2c(nc3c1C(c1cccc([N+](=O)[O-])c1)n1c(=O)c4ccccc4c(=O)n1-3)CCCC2
InChIKey: IJJDUTAIZOTZOQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 6 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 441.45, ALogP 2.87, HBA 8, HBD 1, PSA 126.05, QED 0.33
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cncc4ccccc34)c12
InChIKey: MZYYXUKEWJJZAY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 2 (333 to 460 residues) expressed in Rosetta2 DE3 cells after 30 mins by Flourescence polarization assay
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 435.49, ALogP 5.92, HBA 6, HBD 1, PSA 89.72, QED 0.37
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H]1Cc2ccc(O)c(c2)CC=CCNCCCC[C@@H](N)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: DVNLPYWUFMLUBP-DVNNJGNOSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at GFP10/beta-arrestin1-Rluc2 fused human NTS1 expressed in CHO-K1 cell membranes assessed as beta-arrestin1 recruitment after 20 mins by BRET assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 813.05, ALogP 1.37, HBA 10, HBD 9, PSA 258.31, QED 0.1
Compound (SMILES): CC(=O)N1c2ccccc2N(Cc2ccccc2C(=O)O)CC1C1CC1
InChIKey: PPKDQAUERJXIAY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of (+)-JQ1 from 6H-Thr BRD4 Y97A mutant BD2 (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 350.42, ALogP 3.54, HBA 3, HBD 1, PSA 60.85, QED 0.92
Compound (SMILES): CC(=O)N1CCc2c(c(-c3cccc4[nH]ccc34)nn2C2CCOCC2)C1
InChIKey: HGFHSXDDULLHEJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 364.45, ALogP 3.29, HBA 4, HBD 1, PSA 63.15, QED 0.76
Compound (SMILES): COc1cccc(COc2ccc(CN)cc2)c1.Cl
InChIKey: AHFOOUQSIFLRFU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using benzylamine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based spectrophotometric assay
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 243.31, ALogP 2.73, HBA 3, HBD 1, PSA 44.48, QED 0.88
Compound (SMILES): C#CCN(CCOc1ccc2ccc(=O)oc2c1)Cc1ccc(C)cc1
InChIKey: HDQNKCLFEJDAEM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based fluorescence assay
Measurement: IC50 = 5643 nM (pChEMBL 5.25)
Descriptors: MW 347.41, ALogP 3.62, HBA 4, HBD 0, PSA 42.68, QED 0.48
Compound (SMILES): Nc1c2c(nc3c1C(c1ccccc1Br)n1c(=O)c4ccccc4c(=O)n1-3)CCCC2
InChIKey: DWKRDIXAGYAASJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 6 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 475.35, ALogP 3.72, HBA 6, HBD 1, PSA 82.91, QED 0.4
Compound (SMILES): C[C@H](Oc1cccc(Cl)c1Cl)C(=O)Nc1ccc2oc(-c3ccc(-n4cnnn4)cc3)nc2c1
InChIKey: UFYZHIHZOVSOLD-ZDUSSCGKSA-N
Target: GMP reductase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2T1
Assay: Inhibition of human GMPR2 using GMP as substrate by spectrophotometric method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 495.33, ALogP 5.18, HBA 8, HBD 1, PSA 107.96, QED 0.35
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccccc3)nc(NC3CCCCC3N)nc12
InChIKey: NVTINYQXFHNHIJ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK2 (M1 to M298 residues)/CyclinA2 (M1 to V432 residues) expressed in Sf9 insect cells
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 379.51, ALogP 3.77, HBA 6, HBD 4, PSA 104.54, QED 0.52
Compound (SMILES): C[C@H](CO)Nc1nc(N[C@H]2CC[C@@H](NC(=O)NC(C)(C)CO)CC2)c2cc(-c3cccc(F)c3)ccc2n1
InChIKey: SDYZNHGTLZXPGK-YHYVQYDKSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Agonist activity at human NPR-A expressed in CHO cells assessed as increase in cGMP accumulation after 30 mins by radioimmunoassay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 524.64, ALogP 4.02, HBA 7, HBD 6, PSA 131.43, QED 0.25
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)c1ccncc1
InChIKey: GPOGQKDGSULXOE-HNQUOIGGSA-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 253.26, ALogP 2.71, HBA 4, HBD 0, PSA 48.42, QED 0.62