lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(C3=Cc4ccccc4CC3)CC2)c1
InChIKey: VSVAJGSZITVCQV-UHFFFAOYSA-N
Target: Heme ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IL04
Assay: Binding affinity to Plasmodium falciparum 3D7 HDP assessed as equilibrium dissociation constant by SPR assay
Measurement: Kd = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 358.41, ALogP 4.81, HBA 2, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): CNC(=O)C1CCN(c2ccc([C@H]3CN(Cc4c(C)cccc4F)C[C@@H]3N(C)C)cc2)CC1
InChIKey: WHKSEYYFCPJUSL-RSXGOPAZSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of pyrrolidine inhibitor-based oregon-green probe binding to GST-tagged EED (unknown origin) after 1 hr by assay explorer integrated LanthaScreen TR-FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 452.62, ALogP 3.63, HBA 4, HBD 1, PSA 38.82, QED 0.73
Compound (SMILES): CNC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(C)c(C(=O)NC4CC4)c3)cc1CC2
InChIKey: KBTKAURMZXBTKI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK (unknown origin) by ELISA
Measurement: IC50 = 129.3 nM (pChEMBL 6.889999866485596)
Descriptors: MW 453.54, ALogP 4.32, HBA 4, HBD 3, PSA 87.3, QED 0.54
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccccc1Cl
InChIKey: AAIBSXUAGRXSIQ-YVMONPNESA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant PIM1 (unknown origin) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 255.75, ALogP 2.83, HBA 3, HBD 1, PSA 29.1, QED 0.62
Compound (SMILES): Clc1ccc(-c2ccnc3ccnn23)c(Cl)c1
InChIKey: RVRSSPPXTWJXRW-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of full length HIF-PHD1 (unknown origin) expressed in baculovirus infected sf9 cells using DLDLEMLAPYIPMDDDFQL/2-Oxoglutarate as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 264.12, ALogP 3.7, HBA 3, HBD 0, PSA 30.19, QED 0.67
Compound (SMILES): O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[3H]CC([3H])C(=O)NC1CN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)C1
InChIKey: NTDJUQMCJZLDRA-WBWPUUECSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to human muscarinic acetylcholine receptor M2 expressed in live adherent CHOK9 cells after 2 hrs by liquid scintillation counting assay
Measurement: Kd = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 950.24, ALogP 8.12, HBA 9, HBD 3, PSA 140.88, QED 0.1
Compound (SMILES): CN(C)[C@H]1CC[C@H](Nc2ncnc3ccc(Br)cc23)CC1
InChIKey: HVAGKLZKSAONKO-JOCQHMNTSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Kinase Assay: The kinase activity of IRAK4 is determined by its ability to catalyze the phosphorylation of a fluorescent polypeptide substrate. The extent of phosphorylation is measured using the IMAP technology (Molecular Devices) where the phosphorylated fluorescent substrate binds to the large M(III)-based nanoparticles which reduces the rotational speed of the substrate and thus increases its fluorescent polarization (FP).20 μL reaction mixture contains 10 mM TriHCl, pH 7.2, 0.5 nM GST tagged IRAK4 (SignalChem), 100 nM fluorescent peptide substrate (RP7030, Molecular Devices), 100 μM ATP, 1 mM DDT, 1 mM MgCl2, and 0.01% Tween 20. The reaction is initiated by the addition of ATP. After incubation for 30 minutes at 25° C., 60 μL of Progressive IMAP Reagent (Molecular Devices) is added to stop the reaction. Change in RP7030's FP is determined by a FP reader (Analyst HT, LJL BioSystems).
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 349.28, ALogP 3.68, HBA 4, HBD 1, PSA 41.05, QED 0.92
Compound (SMILES): C[C@@H]1c2nnn(-c3ncccn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIKey: JNGNNZPGWQOPGA-SNVBAGLBSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Radioligand Binding Assay: human or rat P2X7-1321 N1 cells were collected and frozen @−80° C. On the day of the experiment, cell membrane preparations were made according to standard published methods. The total assay volume was 100 μl: 10 μl compound (10×)+(b) 40 μl tracer (2.5×)+50 μl membrane (2×). The tracer used for the assay was tritiated A-804598. The compound can be prepared as described in the literature. (Donnelly-Roberts, D. Neuropharmacology 2009, 56 (1), 223-229.) Compounds, tracer and membranes were incubated for 1 hour @ 4° C. The assay was terminated by filtration (GF/B filters pre-soaked with 0.3% PEI) and washed with washing buffer (Tris-HCl 50 mM).
Measurement: Ki = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 422.8, ALogP 3.49, HBA 6, HBD 0, PSA 76.8, QED 0.63
Compound (SMILES): COc1ccc(C(=O)OCCn2c([N+](=O)[O-])cnc2C)cc1
InChIKey: COYLABHWUJCQIQ-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta glucuronidase using p-nitrophenyl-beta-D-glucuronide as substrate preincubated for 30 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 60160 nM (pChEMBL 4.21999979019165)
Descriptors: MW 305.29, ALogP 1.97, HBA 7, HBD 0, PSA 96.49, QED 0.46
Compound (SMILES): Br.CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIKey: OUOYRIJSFITIHQ-VYKNHSEDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain after 60 mins by liquid scintillation counting method
Measurement: Ki = 2.33 nM (pChEMBL 8.630000114440918)
Descriptors: MW 285.34, ALogP 1.2, HBA 4, HBD 2, PSA 52.93, QED 0.7
Compound (SMILES): CC(=O)N1C[C@H](C)N(c2cc(-c3cc(Cl)c4c(N)ncnn34)ccc2C#N)C(=O)C1(C)C
InChIKey: LDDBFWKVTAJCPF-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate after 3 hrs by ADP-Glo assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 451.92, ALogP 2.87, HBA 7, HBD 1, PSA 120.62, QED 0.64
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCC(C)[C@@H]2C3C)cc1
InChIKey: YHZXHXHCQKEXCC-XGFZBELQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human RBC BuChE using s-butyrylthiocholine as substrate pretreated for 30 mins followed by substrate addition after 25 mins by spectrophotometric method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 377.53, ALogP 6.84, HBA 2, HBD 1, PSA 38.33, QED 0.64
Compound (SMILES): c1ccc(C[C@H]2CNCCCN2Cc2ccccc2)cc1
InChIKey: PHVFLVIHPOWZAL-IBGZPJMESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma1 receptor in guinea pig brain membranes after 120 mins by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 280.42, ALogP 3.09, HBA 2, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): CCCCc1cc(OC2CCN(CCC(C)S(=O)(=O)CC)CC2)c2ncccc2c1.Cl.Cl
InChIKey: IUAZASPCGILBRL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-Dofetilide from recombinant human ERG expressed in CHOK1 cell membranes incubated for 4 hrs under dark condition by luminescence assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 432.63, ALogP 4.63, HBA 5, HBD 0, PSA 59.5, QED 0.55
Compound (SMILES): N#Cc1ccc(C(c2c(O)ccc3ccccc23)N2CCCC2=O)cc1
InChIKey: NLTVTRGCQPTOLZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha (unknown origin) using PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr
Measurement: IC50 >= 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 342.4, ALogP 4.13, HBA 3, HBD 1, PSA 64.33, QED 0.78
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC4CC(=O)N(c5cccc(C(F)(F)F)c5)C4)cc3)nc2n(CCC)c1=O
InChIKey: USAQHNLWDQWPQP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine receptor A2b expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 569.58, ALogP 4.82, HBA 7, HBD 1, PSA 102.22, QED 0.31
Compound (SMILES): CN(CCOc1ccc(/C=C2\SC(=O)NC2=O)cc1)c1nccs1
InChIKey: GRFGENPMKNLCRJ-RAXLEYEMSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation activity at Gal4 fused full length human PPARgamma LBD expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 361.45, ALogP 2.98, HBA 7, HBD 1, PSA 71.53, QED 0.8
Compound (SMILES): Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: CCDWKOPCDXYXLL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human C-terminal GST-tagged mTOR (1360 to 2549 residues) expressed in baculovirus expression system using after 1 hr AlexaFluor647-labeled kinase tracer 314 by TR-FRET assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 343.39, ALogP 0.19, HBA 9, HBD 1, PSA 102.52, QED 0.84
Compound (SMILES): O=C(Nc1nccc2nc(-c3c(Cl)cccc3Cl)oc12)C1CC1
InChIKey: IOUNSBVUAVWDBU-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) by biochemical assay
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 348.19, ALogP 4.55, HBA 4, HBD 1, PSA 68.02, QED 0.75
Compound (SMILES): O=c1nc(N/N=C/c2ccc(O)cc2)c2cn[nH]c2[nH]1
InChIKey: FOURMKVXSCEOPR-WLRTZDKTSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) by SAR analysis
Measurement: IC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 270.25, ALogP 0.8, HBA 6, HBD 4, PSA 119.05, QED 0.41
Compound (SMILES): CCS(=O)(=O)Nc1cnc2c(c1)-c1cn(C)c(=O)cc1OCCCCc1cc(F)cc(F)c1O2
InChIKey: ZZSDIMNEAFZMHM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6-tagged BRD4 BD1-BD2 (57 to 550 residues) expressed in EScherichia coli BL21(DE3) after 1 hr by Alexa-647-conjugated probe based TR-FRET assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 491.52, ALogP 3.99, HBA 7, HBD 1, PSA 99.52, QED 0.59
Compound (SMILES): CNS(=O)(=O)c1ccc(Cn2cc(C#CC(=O)NCc3ccc(F)c(OC)c3)c(=O)[nH]c2=O)cc1
InChIKey: PNAVYQLZJZNXTL-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP10 (unknown origin) assessed using (5-FAM/QX) FRET peptide as substrate by fluorescence assay
Measurement: IC50 = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 500.51, ALogP 0.31, HBA 7, HBD 3, PSA 139.36, QED 0.4
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)c3cccnc3n2)cc1)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
InChIKey: LJIORXSQTWSAPJ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Competitive inhibition of human PI3K p110alpha/p85alpha using PIP2 as substrate preincubated for 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 76.7 nM (pChEMBL 7.119999885559082)
Descriptors: MW 582.65, ALogP 4.37, HBA 9, HBD 3, PSA 151.33, QED 0.25
Compound (SMILES): CCCc1cc(OC)cc(OC)c1C(=O)O
InChIKey: XGIXMYBCHAOXRC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using p-nitrophenyl phosphate substrate incubated for 30 mins
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 224.26, ALogP 2.35, HBA 3, HBD 1, PSA 55.76, QED 0.83
Compound (SMILES): Cc1cncc(Cc2cc(-c3ccccc3)nn2C)c1
InChIKey: YPBYCKXWCQKUNX-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZ cells using [1,2-3H]-11-deoxycorticosterone as substrate after 6 hrs by HPLC analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 263.34, ALogP 3.38, HBA 3, HBD 0, PSA 30.71, QED 0.72
Compound (SMILES): Cc1ccc2ccc(C(Nc3cccnc3)c3ccc(F)cc3)c(O)c2n1
InChIKey: FXKPJEBJBJBKQS-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of protease activity of recombinant full length Clostridium botulinum Hall BoNT/A light chain using SNAP-25 peptide (187 to 203 residues) as substrate after 5 mins by HPLC analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 359.4, ALogP 4.98, HBA 4, HBD 2, PSA 58.04, QED 0.54
Compound (SMILES): N#Cc1cccc(Nc2nc(-c3ccccn3)nc3ccccc23)c1
InChIKey: SIWYSWSIERHBPM-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured immediately at 60 sec time interval for 120 mins by fluorescence assay
Measurement: IC50 = 507 nM (pChEMBL 6.289999961853027)
Descriptors: MW 323.36, ALogP 4.31, HBA 5, HBD 1, PSA 74.49, QED 0.61
Compound (SMILES): CN1CCC2(CCN(c3cccc4c3CCN(C(=O)/C=C/c3c(-n5cnnn5)ccc(Cl)c3F)[C@@H]4C(=O)Nc3ccc(C(=O)O)cc3)CC2)C1=O
InChIKey: KTIOOXQDMLHNLT-YHQPZVNASA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a using pyro-Glu-Pro-Arg-pNA as substrate at 37 degC after 10 to 120 mins by spectrophotometric method
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 713.17, ALogP 4.38, HBA 9, HBD 2, PSA 153.86, QED 0.27
Compound (SMILES): Cc1ccc(-c2c(CN)c(CC(C)C)nc3ccc(-c4nc(C(=O)O)cs4)cc23)cc1.Cl.Cl
InChIKey: NATKKIUSYLFOSX-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 purified from Caco2 cells pre-incubated for 15 mins before Gly-Pro-pNA substrate addition and measured after 60 mins
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 431.56, ALogP 5.69, HBA 5, HBD 2, PSA 89.1, QED 0.41
Compound (SMILES): Cc1csc2c(-n3nc(Nc4ccc(N5CCN(C6CC7CCC6C7)CC5)cc4)nc3N)nc(Cl)nc12
InChIKey: HLRDOMFIYHUBLJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl in human HeLa cells assessed as reduction in AKT phosphorylation at Ser 473 residues pre-incubated for 1 hr before preclustered anti-Axl antibody stimulation by Western blot analysis
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 536.11, ALogP 4.87, HBA 10, HBD 2, PSA 101.02, QED 0.35
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4cc(OC)ccc4OC)ccc2C)C3)ccc1C
InChIKey: SQRKDASHRHFNTK-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of full-length recombinant human His-tagged BMX expressed in baculovirus expression system using Poly(4:1 Glu, Tyr) as substrate after 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 607.67, ALogP 5.81, HBA 8, HBD 3, PSA 138.02, QED 0.2
Compound (SMILES): CN1CCc2c(sc3c2c2ncnn2c(=O)n3Cc2ccc(Cl)cc2)C1
InChIKey: AXPVGJNPJSMCLA-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of full length GST-tagged PDE1B (unknown origin) assessed as decrease in FAM-cAMP hydrolysis preincubated for 5 mins followed by FAM-cAMP addition measured after 30 mins by IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 385.88, ALogP 2.8, HBA 7, HBD 0, PSA 55.43, QED 0.53
Compound (SMILES): CC(C)(O)C(NC(=O)N1CC(=O)Nc2cccnc21)c1ccc(OC(F)(F)F)cc1
InChIKey: MQPYMNITEROIMR-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human full-length His-tagged PDE2A3 expressed in fall armyworm Sf9 cells using [3H]cGMP as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by scintillation counting
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 424.38, ALogP 2.96, HBA 5, HBD 3, PSA 103.79, QED 0.7
Compound (SMILES): CN1C(=O)[C@H](CCCN)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(=N)N
InChIKey: HRAWNHBGQQZVKN-WUXKFAKNSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]SDF-1alpha from ACKR3 (unknown origin) expressed in CHO cells after 1 hr by scintillation counting method
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 741.89, ALogP 0.62, HBA 8, HBD 8, PSA 236.07, QED 0.08
Compound (SMILES): CCCN(CCC)[C@@H]1Cc2cccc3c2n(c(=O)n3CCCCNC(=O)c2cc3ccccc3[nH]2)C1
InChIKey: NNSVOPTWCBGCJU-HSZRJFAPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 receptor expressed in HEK293 cells assessed as cAMP inhibition by BRET assay
Measurement: EC50 = 53.8 nM (pChEMBL 7.269999980926514)
Descriptors: MW 487.65, ALogP 4.54, HBA 5, HBD 2, PSA 75.06, QED 0.31
Compound (SMILES): CC(C)=CCc1c2c(c(O)c3c1O[C@]14C(=C[C@@H]5C[C@H]1C(C)(C)O[C@@]4(/C=C(/C)CO)C5=O)C3=O)C=CC(C)(C)O2
InChIKey: VMEJXXPALFSRHQ-JVALTROYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate incubated for 10 mins measured for 30 mins by spectrometric analysis
Measurement: IC50 = 70250 nM (pChEMBL 4.150000095367432)
Descriptors: MW 532.63, ALogP 5.03, HBA 7, HBD 2, PSA 102.29, QED 0.52
Compound (SMILES): Nc1nc(N)c2c(OCC3CCOCC3)cccc2n1
InChIKey: KLAXDTNWQAQFLU-UHFFFAOYSA-N
Target: m7GpppX diphosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96C86
Assay: Inhibition of human DcpS assessed as increase in SMN2 promoter activity
Measurement: IC50 = 1.77 nM (pChEMBL 8.75)
Descriptors: MW 274.32, ALogP 1.6, HBA 6, HBD 2, PSA 96.28, QED 0.88
Compound (SMILES): CNC(=O)[C@H]1[Se][C@@H](n2cnc3c(NCc4cccc(Br)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MWBHBZAMHXOALF-MOROJQBDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting analysis
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 526.25
Compound (SMILES): CCCn1c(OC2CCC(O)C2)nc2nc(C3CCCC3)[nH]c2c1=O
InChIKey: PNEYYIGJYQFLFP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 346.43, ALogP 2.48, HBA 6, HBD 2, PSA 93.03, QED 0.87
Compound (SMILES): Cc1ccc(N2CCN(c3ccc([C@H]4CN(Cc5c(C)cccc5F)C[C@@H]4N(C)C)cc3)CC2)cc1
InChIKey: HQBMSMBIYOZVFJ-VEEOACQBSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of pyrrolidine inhibitor-based oregon-green probe binding to GST-tagged EED (unknown origin) after 1 hr by assay explorer integrated LanthaScreen TR-FRET assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 486.68, ALogP 5.3, HBA 4, HBD 0, PSA 12.96, QED 0.47
Compound (SMILES): Cc1nnc2c(Nc3cccc(NC(=O)OC(C)(C)C)c3)nc3ccccc3n12
InChIKey: BQAGUWMZKNNBEU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1-BD2 (unknown origin) using tetraacetylated histone peptide as substrate after 2 hrs by alphascreen assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 390.45, ALogP 4.68, HBA 7, HBD 2, PSA 93.44, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: QEPJRHCJSLUZAD-UDQMZMDLSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in HEK293 cells after 40 mins by gamma counting method
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 1508.75
Compound (SMILES): Cc1nc(-c2cccc3ccccc23)sc1C(=O)N1CCCC(O)CC1
InChIKey: OBUFCLXOXFTCTJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2C receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 366.49, ALogP 4.26, HBA 4, HBD 1, PSA 53.43, QED 0.74
Compound (SMILES): Cc1ccc(-c2c(-c3nc(C(N)=O)cs3)cnc(CC(C)C)c2CN)cc1.Cl.Cl
InChIKey: YHKZGIHOOBULQI-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 purified from Caco2 cells pre-incubated for 15 mins before Gly-Pro-pNA substrate addition and measured after 60 mins
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 380.52, ALogP 3.94, HBA 5, HBD 2, PSA 94.89, QED 0.68
Compound (SMILES): Cl.NCCCN1N=C(CCc2nc3ccccc3s2)c2ccccc2N(Cc2ccc(-c3ccccc3)cc2)C1=O
InChIKey: CXUBQIIGTITRNF-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Allosteric modulation of urotensin-2 receptor in Sprague-Dawley rat thoracic aorta assessed as change in human urotensin-2-mediated aortic ring contraction by measuring urotensin-2 pEC50 at 10'-5M preincubated for 15 mins followed by urotensin-2 addition (Rvb = 8.61 +/- 0.05 No_unit)
Measurement: EC50 = 1.413 nM (pChEMBL 8.850000381469727)
Descriptors: MW 545.71, ALogP 7.09, HBA 5, HBD 1, PSA 74.82, QED 0.21
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)[C@@H]1CCCN1c1ccc(S(N)(=O)=O)cc1
InChIKey: FTYUEGNNXVMISB-BISUKRMJSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 catalytic activity pre-incubated for 15 mins followed by 4-NPA substrate addition and measured every 12 to 15 secs for 5 mins by spectrophotometry
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 524.68, ALogP 4.48, HBA 6, HBD 2, PSA 109.93, QED 0.57
Compound (SMILES): CCCSc1nc(Sc2ccccn2)c2nnn(Cc3ccco3)c2n1
InChIKey: QNWQIGYNOHGLLF-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of full length recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21(DE) using H3K4me2 as substrate by fluorescence assay
Measurement: IC50 = 758 nM (pChEMBL 6.119999885559082)
Descriptors: MW 384.49, ALogP 3.91, HBA 9, HBD 0, PSA 82.52, QED 0.27
Compound (SMILES): Cc1cccc(F)c1CN1C[C@H](c2ccc(N3CCC(N4CCCC4=O)CC3)cc2)[C@@H](N(C)C)C1
InChIKey: SNPPCMHDNMNCGR-IAPPQJPRSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of pyrrolidine inhibitor-based oregon-green probe binding to GST-tagged EED (unknown origin) after 1 hr by assay explorer integrated LanthaScreen TR-FRET assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 478.66, ALogP 4.25, HBA 4, HBD 0, PSA 30.03, QED 0.62
Compound (SMILES): CC1(C)Cc2c(sc(NC(=S)NC(=O)c3ccco3)c2C(=O)O)CO1
InChIKey: JRESKKYMJSHZPR-UHFFFAOYSA-N
Target: Ras-related protein Rab-7a (SINGLE PROTEIN), Homo sapiens
UniProt: P51149
Assay: Displacement of BODIPY-GTP from nucleotide binding site of wild-type GST-tagged Rab7 GTPase (unknown origin) expressed in Escherichia coli BL21(DE3) in EDTA buffer after 2 hrs by flow cytometry
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 380.45, ALogP 3.02, HBA 6, HBD 3, PSA 100.8, QED 0.7
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NC[C@H]2CC[C@@H](O)CC2)cc1F
InChIKey: RVDMLRAYMNKJCP-PHIMTYICSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 419.93, ALogP 3.7, HBA 6, HBD 3, PSA 91.32, QED 0.66
Compound (SMILES): CCNC(=O)CC1N=C(c2c(F)cccc2F)c2cc(OC)ccc2-c2cn(C)c(=O)cc21
InChIKey: QDPGWGQWPZJTJP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (unknown origin) using biotinylated substrate after 1 hr by AlphaLisa assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 451.47, ALogP 3.76, HBA 5, HBD 1, PSA 72.69, QED 0.64
Compound (SMILES): CNC(=O)c1ccc(Nc2nc(OC3CCCC3)c3c(-c4ccc(O)cc4)c[nH]c3n2)c(OC)c1
InChIKey: OXCFCJRGJSKSOZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Radioactivity Based Kinase Assay: The kinase activity is measured using a radioactivity based kinase assay, which measures the incorporation of a radioactively labeled phosphate moiety (for example, 33P labeled phosphate) into a substrate, for example, a peptide substrate. Reduced levels of radioactively labeled phosphate incorporation into the substrate indicates inhibition of kinase activity. In another embodiment, the kinase activity is measured using a time-resolved-fluorescence resonance energy transfer (TR-FRET) based kinase assay, which measures loss of fluorescence as a result of substrate phosphorylation, for example, a peptide substrate (see for example Invitrogen Z'-Lyte Assay®). Increased levels of fluorescence indicates inhibition of kinase activity. In another embodiment, the kinase activity is measured using a competitive tracer binding assay (for example, Invitrogen Lanthascreen® Eu binding assay), which measures fluorescence as a result of tracer binding (for example ATP site binding). Reduced fluorescence indicates displacement of tracer binding, which indicates inhibition of kinase activity.
Measurement: IC50 = 1436 nM (pChEMBL 5.840000152587891)
Descriptors: MW 473.53, ALogP 4.76, HBA 7, HBD 4, PSA 121.39, QED 0.31
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(NCCCO)cnc3-c3cc(F)ccc3O)cc12
InChIKey: BZERMWHEQZQJAB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant human FGFR2 using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 392.43, ALogP 4.24, HBA 5, HBD 4, PSA 94.06, QED 0.37
Compound (SMILES): Cc1cnc2c(C(=O)NCc3ccc(OC(F)(F)F)cc3)cnn2c1
InChIKey: DORAPXIDKKQEHF-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of full length recombinant human His-tagged PDE2A3 expressed in fall armyworm Sf9 cells using [3H]cGMP as substrate preincubated for 30 mins followed by substrate addition after 60 mins by scintillation proximity assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 350.3, ALogP 2.87, HBA 5, HBD 1, PSA 68.52, QED 0.79
Compound (SMILES): CC(C)OC(=O)N1CCC(n2nnc3cc(-c4cc(F)c(C(=O)N5CCC5)cc4F)ncc32)CC1
InChIKey: CDOSYWPNMSLQDU-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in Flp-In-T-Rex-HEK293 cells assessed as stimulation of cAMP level measured after 30 mins by HTRF assay
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 484.51, ALogP 3.8, HBA 7, HBD 0, PSA 93.45, QED 0.56
Compound (SMILES): COc1cccc(C2=CCCNC2COc2cc(F)c(S(=O)(=O)Nc3cscn3)cc2Cl)c1
InChIKey: IXHMRIYGEUPHCA-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in CHO-K1 cells at -120 mV holding potential incubated over 5 mins measured at 15 secs interval by Qpatch clamp assay
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 510.01, ALogP 4.57, HBA 7, HBD 2, PSA 89.55, QED 0.46
Compound (SMILES): CCn1cc(-c2ccc3c(c2)nc(CCc2ccccc2)n3CCN2CCOCC2)ccc1=O
InChIKey: VJPNDTGRCJSOKE-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CREBBP (unknown origin) by FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 456.59, ALogP 4, HBA 6, HBD 0, PSA 52.29, QED 0.4
Compound (SMILES): Cc1cc(NC2CCNCC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1
InChIKey: PHHNYNGDTLMQQP-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]CXCL12 from human CXCR4 expressed in HEK293 cell membranes after 1.5 hrs by Topcount method
Measurement: IC50 = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 484.7, ALogP 2.44, HBA 10, HBD 5, PSA 116.64, QED 0.26
Compound (SMILES): Nc1nc(-c2ccc(OCC3CC3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: VLIHIKUSLSDZHS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine receptor A3 expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 373.42, ALogP 2.92, HBA 7, HBD 1, PSA 87.44, QED 0.58
Compound (SMILES): COCCOc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl.NC(CO)(CO)CO
InChIKey: NCBDMYGIOLWFOE-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of full length human KMO expressed in HEK293 cells using kynurenine as substrate measured after 20 hrs by LC-MS/MS analysis
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 315.71, ALogP 1.75, HBA 6, HBD 1, PSA 90.9, QED 0.78
Compound (SMILES): COc1cccc(CNc2cc(C(=O)NO)ccc2OC)c1
InChIKey: SFKVKECTGWVMDD-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human full length C-terminal His-tagged HDAC8 expressed in Escherichia coli BL21(DE3) using fluor de Lys(R) as substrate after 90 mins by fluorimetric analysis
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 302.33, ALogP 2.43, HBA 5, HBD 3, PSA 79.82, QED 0.56
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(CC(=O)N4CCN(c5ccc(C(F)(F)F)cc5)CC4)c3)nc2n(CCC)c1=O
InChIKey: IOWHILDADHEMHJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine receptor A2b expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 572.59, ALogP 2.94, HBA 9, HBD 1, PSA 114.05, QED 0.35
Compound (SMILES): CNC(=O)C1C(=O)N=NN1CCC(C)C
InChIKey: SSNMLIWMLTVUOO-UHFFFAOYSA-N
Target: Sortilin (SINGLE PROTEIN), Homo sapiens
UniProt: Q99523
Assay: Displacement of [3H]-neurotensin from human His6-tagged sortilin pretreated for 30 mins followed by [3H]-neurotensin addition after 6 hrs measured for 360 secs by SPA
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 212.25, ALogP 0.36, HBA 4, HBD 1, PSA 74.13, QED 0.68
Compound (SMILES): C=CC(=O)N1CCN(CCCn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(NC)nc32)CC1
InChIKey: PUIXMSRTTHLNKI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using 5-FAM-KKKKEEIYFFF-NH2 as substrate preincubated for 15 mins followed by peptide substrate addition measured after 3 hrs by caliper capillary electrophoresis method
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 561.47, ALogP 3.54, HBA 9, HBD 1, PSA 101.82, QED 0.4
Compound (SMILES): COc1ccccc1NC(=O)c1cc(C(C)C)on1
InChIKey: JSVUBCMUAAQGMQ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: Stabilization of human SMN protein expressed in HEK293 cells expressing SMN2 promoter after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 260.29, ALogP 3.06, HBA 4, HBD 1, PSA 64.36, QED 0.92
Compound (SMILES): CCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](NC(=O)CC(=O)O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)C[C@H]1CC
InChIKey: LNPKWOZQGCIJMT-JLJRNCQMSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant full length human CETP expressed in CHO cells assessed as reduction in BODIPY-CE transfer measured after 1 to 3 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 841.07, ALogP 11.2, HBA 6, HBD 2, PSA 122.24, QED 0.16
Compound (SMILES): CC(=O)N1CCN(c2cccc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)c2)C(=O)C1(C)C
InChIKey: RIQACLQMPHPJFB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate incubated for 3 hrs by ADP-Glo assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 528.62, ALogP 3.17, HBA 9, HBD 1, PSA 123.88, QED 0.43
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nnnn2CCN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: FMUSTPSFDOKRPZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of re-uptake of [3H]-5-HT at human SERT expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 392.46, ALogP 3.2, HBA 7, HBD 0, PSA 89.98, QED 0.45
Compound (SMILES): CSc1ccc(N2CCC3(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)C2)cn1
InChIKey: QHZORJNFWVSPCR-QFIPXVFZSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK expressed in HEK293 cells after 30 mins by thallium flux assay
Measurement: IC50 = 901 nM (pChEMBL 6.039999961853027)
Descriptors: MW 453.61, ALogP 3.81, HBA 7, HBD 1, PSA 65.9, QED 0.55
Compound (SMILES): N#Cc1ccc(Nc2nccc(OCc3cccc(C#N)c3)n2)cc1
InChIKey: SZIVMYOSHJJAJI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase E138K mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect measured at 5 days post infection by MTT assay
Measurement: EC50 > 4100 nM (pChEMBL 5.38700008392334)
Descriptors: MW 327.35, ALogP 3.54, HBA 6, HBD 1, PSA 94.62, QED 0.77
Compound (SMILES): O=C(NCC(=O)N1CCCCC1)Nc1ccc2cncnc2c1
InChIKey: VLJSNAXHVYPGFA-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using C-terminally biotinylated histone H4 as substrate in presence of [3H]S-adenosylmethionine by scintillation proximity assay
Measurement: IC50 = 967 nM (pChEMBL 6.010000228881836)
Descriptors: MW 313.36, ALogP 1.76, HBA 4, HBD 2, PSA 87.22, QED 0.9
Compound (SMILES): CC1=NN(c2ccc(Cl)c(C(=O)O)c2)C(=O)/C1=C\c1ccc(-c2cccc(C(=O)OC(C)C)c2)o1
InChIKey: VSVVLDZKNJVYES-MOSHPQCFSA-N
Target: DNA repair protein complementing XP-A cells (SINGLE PROTEIN), Homo sapiens
UniProt: P23025
Assay: Inhibition of full length human XPA expressed in Sf9 cells assessed as reduction in interaction of XPA with 32P-labeled cisplatin-modified dsDNA by EMSA
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 492.92, ALogP 5.67, HBA 6, HBD 1, PSA 109.41, QED 0.35
Compound (SMILES): COc1ccc(/C=C/C(=O)OCC2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)cc1O
InChIKey: HECMFBIIPSYKGE-WEVVVXLNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate pretreated for 10 mins followed by substrate addition measured at 12 secs interval for 5 mins by Ellman's method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.47, ALogP 3.78, HBA 7, HBD 1, PSA 102.14, QED 0.3
Compound (SMILES): CNc1cc(=O)n(C)nc1-c1ccccc1
InChIKey: ZRCCUVSDZQJQEX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6-tagged BRD4 BD1-BD2 (57 to 550 residues) expressed in EScherichia coli BL21(DE3) after 1 hr by Alexa-647-conjugated probe based TR-FRET assay
Measurement: Ki = 160000 nM (pChEMBL 3.799999952316284)
Descriptors: MW 215.26, ALogP 1.49, HBA 4, HBD 1, PSA 46.92, QED 0.83
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cccc(-c2cn[nH]c2)c1
InChIKey: QSXJPKAFWYPCKO-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R using poly[Glu:Tyr] (4:1) as substrate incubated for 2 hrs in presence of [33gammaP]ATP by P81 ion exchange chromatographic method
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 576.62, ALogP 5.66, HBA 5, HBD 3, PSA 93.36, QED 0.26
Compound (SMILES): CCOC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)/C=C/c1ccc(F)c(F)c1)C(C)C)C(=O)OCC
InChIKey: XLIDKJKAOQTRAU-CDDWAKIKSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at human NOD2 expressed in HEK-Blue cells assessed as induction of NF-kB transcriptional activity after 18 hrs by SEAP reporter gene assay
Measurement: EC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 525.55, ALogP 1.63, HBA 7, HBD 3, PSA 139.9, QED 0.25
Compound (SMILES): FC(F)(F)c1nnc2n1[C@H]1CCN(Cc3cc4nc(-c5cccc6[nH]ccc56)nc(N5CCOCC5)c4s3)C[C@H]1CC2
InChIKey: LDJGDAAJDXCPEX-HXOBKFHXSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins in presence of ATP by HTRF method
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 594.67, ALogP 5.3, HBA 9, HBD 1, PSA 87.99, QED 0.3
Compound (SMILES): CC(=O)Nc1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)c1
InChIKey: LRVVBPZHOLIFKZ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of recombinant human Kv1.5 expressed in mouse L929 cells by patch clamp assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 446.51, ALogP 5.32, HBA 6, HBD 2, PSA 92.69, QED 0.37
Compound (SMILES): O=[N+]([O-])/C=C/c1cccc(OCc2ccc(F)cc2)c1
InChIKey: QPZNYFVGAACKOW-CMDGGOBGSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate by fluorescence spectrophotometry
Measurement: IC50 = 6460 nM (pChEMBL 5.190000057220459)
Descriptors: MW 273.26, ALogP 3.65, HBA 3, HBD 0, PSA 52.37, QED 0.62
Compound (SMILES): COC(=O)c1cccc(NC(=O)CSc2nc3cc(OC)ccc3[nH]2)c1
InChIKey: CYCXNBNSEOKFKA-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues) /human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using histone H4 as substrate preincubated for 15 mins followed by substrate/S-adenosyl methionine addition measured after 60 mins by alpha LISA assay
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 371.42, ALogP 3.09, HBA 6, HBD 2, PSA 93.31, QED 0.51
Compound (SMILES): Nc1nc(-c2cccc(O)c2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: KRTWVDXLRBRAQC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 incubated for 15 mins by stopped- flow CO2 hydrase assay method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 319.32, ALogP 1.83, HBA 7, HBD 2, PSA 98.44, QED 0.59
Compound (SMILES): Cc1cc(-c2cnn(C)c2)cc(C2CCN(C(=O)c3cnc(C(C)C)s3)C2)n1
InChIKey: XAGDCRJELBWUMZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human N-terminal FLAG-tagged KDM5A expressed in baculovirus infected Sf9 insect cells using H3K4me3 peptide as substrate after 30 to 45 mins by TR-FRET assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 395.53, ALogP 4, HBA 6, HBD 0, PSA 63.91, QED 0.67
Compound (SMILES): CN(Cc1cccc(-c2ccncc2)c1)C(=O)Oc1ccc(-c2ccc(C(N)=O)cc2)cc1
InChIKey: QTWNORFUQILKJL-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV23
Assay: Inhibition of human recombinant ABHD6 expressed in COS-7 cells in presence of FP-rhodamine labeled probe by SDS-PAGE based gel fluorescence scanning analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 437.5, ALogP 5.15, HBA 4, HBD 1, PSA 85.52, QED 0.45
Compound (SMILES): Cc1ccc2nc(CCc3ccccc3)c(NCc3ccccc3)n2c1
InChIKey: ZQMSIAYPOSILPX-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR expressed in human HeLa cells co-expressing BSEP after 24 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 341.46, ALogP 5.04, HBA 3, HBD 1, PSA 29.33, QED 0.53
Compound (SMILES): N=C1NCCN1CCc1ccccc1
InChIKey: WXQIMMHGALOIQP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK cell membranes after 2 hrs
Measurement: Ki = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 189.26, ALogP 1.07, HBA 1, HBD 2, PSA 39.12, QED 0.75
Compound (SMILES): O=c1ccc2c(N3CCN(CCCCOc4ccn5ncc(/C=N/O)c5c4)CC3)ccc(O)c2[nH]1
InChIKey: KHNMKPXPIOAOHB-WPWMEQJKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human D1R expressed in HEK293T cell membranes
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 476.54, ALogP 2.67, HBA 9, HBD 3, PSA 118.69, QED 0.15
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc(O)c(F)c1
InChIKey: RDPOPDPPURGNLZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from human androgen receptor expressed in African green monkey COS cells after 3.5 hrs by scintillation and luminescene counting
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 216.22, ALogP 2.41, HBA 3, HBD 1, PSA 48.95, QED 0.8
Compound (SMILES): N/C(=N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)C12CC3CC(CC(C3)C1)C2
InChIKey: OSYZZQUHPRJBMP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55940 from mouse brain CB1R expressed in CHOK1 cell membranes
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 634.63, ALogP 7.12, HBA 3, HBD 1, PSA 100.48, QED 0.24
Compound (SMILES): CC(C)=CCc1c2c(c(O)c3c1O[C@]14C(=C[C@@H]5C[C@H]1C(C)(C)O[C@@]4(/C=C(/C)C(=O)O)C5=O)C3=O)C=CC(C)(C)O2
InChIKey: DVOYWPOAKURLSC-SXBSBRFQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate incubated for 10 mins measured for 30 mins by spectrometric analysis
Measurement: IC50 = 4690 nM (pChEMBL 5.329999923706055)
Descriptors: MW 546.62, ALogP 5.12, HBA 7, HBD 2, PSA 119.36, QED 0.39
Compound (SMILES): COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C(F)=C\C[C@H](C)OC2=O
InChIKey: MRZPDIAXVPJTPY-PSZCYHCOSA-N
Target: Phospholipase A-2-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y263
Assay: Inhibition of TNFalpha-PLAP (unknown origin)
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 380.37, ALogP 1.9, HBA 7, HBD 3, PSA 113.29, QED 0.64
Compound (SMILES): NC(=O)c1cnc(SC2CCCNC2)c2cc(-c3ccccc3)sc12
InChIKey: YELZIMYSGBRSRC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT29 cells assessed as abrogation of camptothecin-induced G2/M phase arrest
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 369.51, ALogP 3.91, HBA 5, HBD 2, PSA 68.01, QED 0.73
Compound (SMILES): CC(C)N1CCN(c2ccc3c(c2)[C@H]2C[C@H]3CCN2C(=O)OCc2ccccc2)CC1
InChIKey: OMMWMKQWLHMORU-PXDATVDWSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from guinea pig brain sigma1 receptor by PDSP assay
Measurement: Ki = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 419.57, ALogP 4.79, HBA 4, HBD 0, PSA 36.02, QED 0.71
Compound (SMILES): COc1cccc(Cc2nc(N)nc(N3CCN(C)CC3)n2)c1
InChIKey: HNAKPMYXDXFTEN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cells
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 314.39, ALogP 0.8, HBA 7, HBD 1, PSA 80.4, QED 0.89
Compound (SMILES): Cl.NCc1cc(Oc2cccc(C(=O)NCc3cc4ccccc4s3)c2)nc(C(F)(F)F)c1
InChIKey: ATVYUGGFTFHRQN-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 457.48, ALogP 5.5, HBA 5, HBD 2, PSA 77.24, QED 0.4
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ccn(C)c(=O)c2)C3=O)ccc2c1COC2=O
InChIKey: SOKGYPKUMWZCSS-NRFANRHFSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK channel expressed in HEK293 cells after 30 mins by FLIPR based thallium flux assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 451.52, ALogP 1.92, HBA 7, HBD 1, PSA 92.08, QED 0.71
Compound (SMILES): CC(C)(C)OC(=O)n1cc(C[C@@H]2N=C(c3ccccc3)c3ccccc3NC2=O)c2ccccc21
InChIKey: BJBWVOBOLAGWJS-DEOSSOPVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human KDAC1 using substrate A after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 465.55, ALogP 5.83, HBA 5, HBD 1, PSA 72.69, QED 0.41
Compound (SMILES): CCCCCCCCCC(=O)Nc1ccc(CC(=O)NO)cc1
InChIKey: SUFKESDGVJQPGI-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of mouse ATX-beta using LPC 16:0 as substrate by Amplex Red PLD assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 320.43, ALogP 3.81, HBA 3, HBD 3, PSA 78.43, QED 0.33