lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(CNCCN3CCCCC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: NXTKEAGAJLZRBP-KRMOPOIMSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Binding affinity to CA-SP1 P373S mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring virus yields after 4 to 5 days in presence of 10% FBS by luciferase reporter gene assay
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 655.02, ALogP 10.11, HBA 3, HBD 2, PSA 52.57, QED 0.22
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2cscn2)NC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: DAXPIFKEDPGTSP-FQEVSTJZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 416.51, ALogP 3.32, HBA 5, HBD 2, PSA 94.88, QED 0.62
Compound (SMILES): Clc1ccc(C2CCNCC23CCOCC3)cc1Cl
InChIKey: PVWFBVCEQJHHNP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity to human DAT
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 300.23, ALogP 3.87, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): N#CCN(Cc1ccccc1)C(=O)c1ccc2c([N+](=O)[O-])ccc(O)c2n1
InChIKey: VMNHRFLDZJKJKC-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Mixed inhibition of recombinant human cathepsin B exopeptidase activity assessed as inhibitory constant for enzyme-substrate-inhibitor complex using Abz-Gly-Ile-Val-Arg-Ala-Lys(Dnp)-OH as substrate in presence of pH 5 acetate buffer by fluorescence assay
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 362.35, ALogP 3.01, HBA 6, HBD 1, PSA 120.36, QED 0.42
Compound (SMILES): O=C(/C=C/c1ccc(C2=C(c3ccc(O)cc3)CCOc3cc(F)ccc32)cc1)N1CCN(Cc2ccccc2)CC1
InChIKey: LSMTWHHQBZTIMN-CAOOACKPSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescein-labeled estradiol (fluoromone) from human recombinant full-length estrogen receptor beta after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 560.67, ALogP 6.63, HBA 4, HBD 1, PSA 53.01, QED 0.27
Compound (SMILES): CC(=O)N[C@@H](C)/C=C/c1ccc(Oc2ccc(OCC(F)F)cc2Cl)nc1
InChIKey: XCJPBCQKEBDPDB-PCAWENJQSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human ACC1 assessed as reduction in conversion of acetyl-CoA to malonyl-CoA incubated for 1 to 3 hrs with substrate by MALDI-TOF-MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.82, ALogP 4.71, HBA 4, HBD 1, PSA 60.45, QED 0.7
Compound (SMILES): COc1ccc(OC2=C(Cl)C(=O)c3ccccc3C2=O)c([N+](=O)[O-])c1
InChIKey: DGSFLQGLVVBUEU-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), rhinovirus B14
UniProt: P03303
Assay: Inhibition of recombinant human rhinovirus protease 3C using fluorogenic-Dabcyl-KTSAVLQSGFRKME-Edan as substrate after 5 mins by FRET assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 359.72, ALogP 3.51, HBA 6, HBD 0, PSA 95.74, QED 0.61
Compound (SMILES): CC(=O)N[C@@H](C)/C=C/c1ccc(Oc2ccc(OCC3CC3)cc2Cl)nc1
InChIKey: VZCGWUMVIRBBSB-XGACYXMMSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 386.88, ALogP 4.85, HBA 4, HBD 1, PSA 60.45, QED 0.7
Compound (SMILES): CC(C)Nc1ccc2cnn(-c3cncc(-c4ccc(C(=O)O)c(F)c4)n3)c2c1
InChIKey: GIMGRIKBHQXFGE-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant human full length N-terminal His6-tagged CK2alpha expressed in Sf21 insect cells using CK2tide as substrate treated for 20 mins measured after 90 mins in presence of MgCl2 by caliper mobility shift assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 391.41, ALogP 4.14, HBA 6, HBD 2, PSA 92.93, QED 0.53
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)c([S+](C)[O-])c2)cc1
InChIKey: MGNNUHSXEBVLGO-UHFFFAOYSA-N
Target: Interleukin-17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q16552
Assay: I L-17A Secretion: This model allows measurement of the effect of inhibitors on IL-17A secretion by CD4+ cells. The cells are frozen CD4+ cells (STEMCELL, #70026), isolated from peripheral human blood and activated with anti-CD3 and anti-CD28 antibodies. The amount of IL-17a secreted is measured by the TR-FRET (kit HTRF® Human Interleukin 17A (Cisbio, #64H17PEC)) technology.The cells are rapidly thawed, resuspended in their culture medium (RPMI inactivated 10% FCS) supplemented with soluble anti-CD28 antibodies and seeded (100 000 cells/well) in 96-well plates precoated with anti-CD3 antibodies. The cells are then treated with the ranges of inhibitors to be tested (from 1000 nM to 0.05 nM, 0.1% DMSO). After 4 days of incubation, the HTRF signal is measured using a microplate reader (λexcitation=337 nm, λemission=620/665 nm). The ratios obtained (665/620) are normalized relative to the positive control (cells activated with anti-CD3 and anti-CD28, 0.1% DMSO). The IC50 values are calculated from a 4-parameter logistic model using the XLFit software (IDBS).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 493.69, ALogP 4.64, HBA 5, HBD 0, PSA 78.9, QED 0.45
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1cc(NCCN2CCN(C)CC2)nc(Nc2ccc(C#N)cc2)c1
InChIKey: PZEAPWPRGRDPCX-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N/Y181C double mutant using poly (A)/oligo (dT)15 as template/primer assessed as decrease in biotin-dUTP incorporation after 1 hr by ELISA
Measurement: IC50 = 6240 nM (pChEMBL 5.210000038146973)
Descriptors: MW 507.64, ALogP 5.3, HBA 8, HBD 2, PSA 100.24, QED 0.38
Compound (SMILES): N#Cc1cnccc1COc1cnc(N2CCN(c3noc(C(F)(F)F)n3)CC2)nc1
InChIKey: GFFLSJBMXRHKLW-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at GPR119 (unknown origin)
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 432.37, ALogP 2.05, HBA 10, HBD 0, PSA 117.09, QED 0.59
Compound (SMILES): O=C(O)/C=C/c1ccc(C2=C(c3ccc(O)cc3)CCSc3cc(F)ccc32)cc1
InChIKey: WOGJMLXFQCHZRU-KGVSQERTSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescein-labeled estradiol (fluoromone) from human recombinant full-length estrogen receptor beta after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 418.49, ALogP 6.08, HBA 3, HBD 2, PSA 57.53, QED 0.5
Compound (SMILES): COc1ccc2nccc(CC[C@H]3OC[C@H](NCc4ccc5c(n4)NC(=O)CO5)CO3)c2c1
InChIKey: NSFHKEHMHBXTJK-QBNMFFNISA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase supercoiling activity using pBR322 as substrate after 30 mins by agarose gel electrophoresis
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 450.5, ALogP 2.43, HBA 8, HBD 2, PSA 103.83, QED 0.57
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)OC(=O)CCCCCCNC(=O)CCCCCCC
InChIKey: OZVNTDXABVILHF-WVIMUZHZSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUN7
Assay: Inhibition of biotin labelled Pam2CSK4 binding to mouse TLR2 Fc chimera protein after 45 mins by AlphaScreen assay
Measurement: IC50 = 5694 nM (pChEMBL 5.25)
Descriptors: MW 1286.82
Compound (SMILES): Nc1nc2cc(-c3ccccc3)cc(CC(=O)O)c2c(=O)n1C[C@@H]1CC[C@H](c2ccccc2)O1
InChIKey: FSMNBGWEFVUIAV-JTHBVZDNSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition measured every 1 min within 8 to 15 mins by FRET assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 455.51, ALogP 4.19, HBA 6, HBD 2, PSA 107.44, QED 0.45
Compound (SMILES): CN(C)CC(c1ccc(OC(=O)c2ccccc2)cc1)C1(O)CCCCC1
InChIKey: LJFGPSMWRMHOSM-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in CHO cells assessed as reduction of [3H]-NE re-uptake preincubated for 10 mins followed by [3H]-NE addition measured after 10 mins by liquid scintillation counting
Measurement: IC50 = 644 nM (pChEMBL 6.190000057220459)
Descriptors: MW 367.49, ALogP 4.25, HBA 4, HBD 1, PSA 49.77, QED 0.61
Compound (SMILES): Cc1sc(-c2ccc(C(=O)O)cc2)nc1-c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: YRZNHBLQJUPPIB-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transactivation of GST-tagged RARbeta LBD (unknown origin) assessed as fluorescein-labelled coactivator peptide recruitment measured after 4 hrs by TR-FRET analysis
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 405.56, ALogP 6.83, HBA 3, HBD 1, PSA 50.19, QED 0.52
Compound (SMILES): CCc1cc(-c2ccc(F)cc2)nn1Cc1ccc(C(=O)NO)cc1
InChIKey: SFZMTNSPHWOSDY-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant human C-terminal His-tagged HDAC2 expressed in baculovirus infected sf9 cells using Boc-Lys-(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 339.37, ALogP 3.42, HBA 4, HBD 2, PSA 67.15, QED 0.55
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(CC(=O)NCc3cc(C)ccc3C)c2)NC(=O)N1
InChIKey: WVYPJRPGGXFBPN-UHFFFAOYSA-N
Target: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15835
Assay: Inhibition of GRK1 (unknown origin) preincubated for 10 mins followed by peptide substrate and ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 540.6, ALogP 4.44, HBA 4, HBD 5, PSA 128.01, QED 0.24
Compound (SMILES): C=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3OC)n2)c1
InChIKey: HPTVFLBBUVVNJG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R/T790M mutant cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using tyrosine04 peptide as substrate after 60 mins in presence of ATP by Z-LYTE assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 585.71, ALogP 4.21, HBA 9, HBD 4, PSA 126.99, QED 0.27
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)cc1)C2=O
InChIKey: LTYQNZUPTCIVLW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human EP4 receptor expressed in HEK 293 (EBNA) cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 419.43, ALogP 4.06, HBA 5, HBD 1, PSA 93.14, QED 0.58
Compound (SMILES): OC1CC23CCCCC2(C1)CN(Cc1ccccc1)CC3
InChIKey: FCSMMVOFPXUORW-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma 2 receptor in rat liver membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 285.43, ALogP 3.59, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): Fc1ccc(N2CCN(c3ncnc4c3nc(-c3ccccc3Cl)n4-c3ccc(Cl)cc3)CC2)cc1
InChIKey: LZGRICYHJWLQKO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 expressed in CHOK1 cell membranes
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 519.41, ALogP 6.26, HBA 6, HBD 0, PSA 50.08, QED 0.28
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)NC3CC4CCC3(C)C4(C)C)c2)NC(=O)N1
InChIKey: GNABXCIXMYVFCC-UHFFFAOYSA-N
Target: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15835
Assay: Inhibition of GRK1 (unknown origin) preincubated for 10 mins followed by peptide substrate and ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 544.63, ALogP 4.91, HBA 4, HBD 5, PSA 128.01, QED 0.31
Compound (SMILES): CCOC[C@H]1[C@@H](c2ccc(Cl)c(Cl)c2)C[C@@H]2CC[C@H]1N2C
InChIKey: VCVWXKKWDOJNIT-QDEZUTFSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to SERT (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 328.28, ALogP 4.6, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CC(C)Nc1ccc2cnn(-c3cncc(-c4ccc(-c5nnn[nH]5)cc4)n3)c2c1
InChIKey: MCIGEYWIXGMNDK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 397.45, ALogP 3.48, HBA 8, HBD 2, PSA 110.09, QED 0.47
Compound (SMILES): COc1ccc2cc(-c3c(C)c(-c4cccc(C(F)(F)F)c4)nn3C(C)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1
InChIKey: QGLGPFRYCJIILK-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from wild type human glucagon receptor expressed in CHOK1 cells after 3 hrs by micro beta scintillation counting analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 601.63, ALogP 7.52, HBA 5, HBD 2, PSA 93.45, QED 0.18
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)O)C(C)C)C(=O)O
InChIKey: PNRPFBMNRPUKMV-XLFANGFGSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Agonist activity at human GIP receptor expressed in HEK293 cells assessed as increase in cAMP level after 5 hrs by CRE driven luciferase reporter gene assay
Measurement: EC50 = 1.103 nM (pChEMBL 8.960000038146973)
Descriptors: MW 3724.19
Compound (SMILES): CC1(C)Cc2c(c(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)cc3nc(Nc4c(F)cccc4Cl)[nH]c23)O1
InChIKey: RNSBVQNXRDUTET-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in human A549 cells assessed as reduction in IL-1beta-induced PGE2 production preincubated for 30 mins followed by incubation with IL-1beta for 16 to 20 hrs measured after 10 mins by HTRF assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 536.89, ALogP 7.22, HBA 4, HBD 3, PSA 79.04, QED 0.24
Compound (SMILES): CNC(=O)c1ccc(Sc2cccc(NC(=S)Nc3ccc(F)c(C(F)(F)F)c3)c2)nc1
InChIKey: WQSDNULKTSJQDD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin) using MEK1 as substrate measured after 2 hrs by ELISA
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 480.51, ALogP 5.56, HBA 4, HBD 3, PSA 66.05, QED 0.33
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(CNCCc3ccc(S(N)(=O)=O)cc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: BXOAPIHMAFBMFT-SXVKIKQOSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Binding affinity to CA-SP1 P373S/V370A double mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring virus yield after 4 to 5 days in presence of 10% FBS by luciferase reporter gene assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 727.07, ALogP 9.52, HBA 4, HBD 3, PSA 109.49, QED 0.18
Compound (SMILES): CC(C)=CCC/C(C)=C/C(=O)OCC(=O)NCc1ccc(O)c(O)c1
InChIKey: TYBKSGRXKAFYHA-NTEUORMPSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at TRPV1 (unknown origin) expressed in human SH-SY5Y cells assessed as increase in calcium influx after 25 mins by Fluo-4 NW dye-based fluorescence assay
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 347.41, ALogP 2.95, HBA 5, HBD 3, PSA 95.86, QED 0.29
Compound (SMILES): CC1(C)Cc2c(c(C(=O)Nc3ccccc3C(F)(F)F)cc3nc(Nc4c(Cl)cccc4Cl)[nH]c23)O1
InChIKey: GJBLHGKKCXJTPV-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in human A549 cells assessed as reduction in IL-1beta-induced PGE2 production preincubated for 30 mins followed by incubation with IL-1beta for 16 to 20 hrs measured after 10 mins by HTRF assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 535.35, ALogP 7.6, HBA 4, HBD 3, PSA 79.04, QED 0.25
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)NCC(C)N3CCCCCC3)c2)NC(=O)N1
InChIKey: GGBZKEUJSBAORU-UHFFFAOYSA-N
Target: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15835
Assay: Inhibition of GRK1 (unknown origin) preincubated for 10 mins followed by peptide substrate and ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 547.64, ALogP 3.96, HBA 5, HBD 5, PSA 131.25, QED 0.31
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccc(F)cc2)c1
InChIKey: NYJLXELRMWJXFN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 313.29, ALogP 2.68, HBA 5, HBD 1, PSA 77.24, QED 0.78
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@@H]1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)C1
InChIKey: CFDYEXSKYGIDBR-CYBMUJFWSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808-end residues) in presence of ATP
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 402.44, ALogP 1.77, HBA 7, HBD 1, PSA 125.33, QED 0.51
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)c(S(=N)(=O)CC)c2)cc1
InChIKey: UWOGTZNIUXUBEG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: GAL4-RORgamma Transactivation: The RORγ transactivation model was developed from the line HG5LN, which is a HeLa line that stably expresses a luciferase reporter gene controlled by a pentamer of the GAL4 recognition domain of yeast and of a β-globin promoter. The HG5LN line was stably transfected by the DNA-binding domain (DBD) of GAL4 fused to the ROR gamma ligand-binding domain (LBD). Molecules that inhibit the ROR gamma constitutive activity reduce the luciferase expression, thus leading to a reduction in the emitted luminescence.The cells are seeded in 384-well plates (5000 cells in 45 μL/well of culture medium containing 10% fetal calf serum) and incubated for 4 hours at 37° C., 5% CO2. 5 μL of the test molecules (compounds described in the tables described above) are then added to each well and the plates are incubated for 18 hours at a temperature of 37° C. under 5% of CO2. 20 μL of luciferase substrate (Promega) are added to each well and the luminescence emitted is read by a microplate reader.The luminescence units (RLU) are normalized by positive controls (POS containing a saturated concentration of benzenesulfonamide, N-(2,2,2-trifluoroethyl)-N-[4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]) and negative controls (NEG containing DMSO): % inhibition=((RLU−NEG)*100)/(POS−NEG). The IC50 values are calculated from a 4-parameter logistic model using the XLFit software (IDBS).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 522.73, ALogP 5.33, HBA 6, HBD 1, PSA 96.76, QED 0.43
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(CNCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: LLRUSPOBXPXIKJ-WCENMHOUSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Binding affinity to CA-SP1 P373S/V370A double mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring virus yield after 4 to 5 days in presence of 10% FBS by luciferase reporter gene assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 705.06, ALogP 8.36, HBA 5, HBD 2, PSA 86.71, QED 0.21
Compound (SMILES): CCCC(CCC)(c1ccc(O)c(C)c1)c1ccc(C(=O)OCC)[nH]1
InChIKey: YNCDTUWATWJQPC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha (unknown origin) expressed in human MCF7 cells assessed as inhibition of E2-induced response by dual luciferase reporter gene assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 343.47, ALogP 5.09, HBA 3, HBD 2, PSA 62.32, QED 0.66
Compound (SMILES): Nc1nc2cc(-c3ccccc3)cc(-c3ccc(C(=O)O)cc3)c2c(=O)n1CC1CCCO1
InChIKey: PIZMQHRWXXIJLM-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition measured every 1 min within 8 to 15 mins by FRET assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 441.49, ALogP 4.19, HBA 6, HBD 2, PSA 107.44, QED 0.48
Compound (SMILES): CNC(=O)c1ccc(Sc2ccc(NC(=S)Nc3ccc(OC(F)(F)F)cc3)cc2)nc1
InChIKey: CIPFLCWHTLTZPX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf (unknown origin) using MEK1 as substrate measured after 2 hrs by ELISA
Measurement: IC50 = 9866 nM (pChEMBL 5.010000228881836)
Descriptors: MW 478.52, ALogP 5.3, HBA 5, HBD 3, PSA 75.28, QED 0.42
Compound (SMILES): CC(=O)NCCC(=O)Nc1ccc2cnn(-c3cncc(C#N)n3)c2c1
InChIKey: UHGRQDPSSKEARG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 349.35, ALogP 1.15, HBA 7, HBD 2, PSA 125.59, QED 0.71
Compound (SMILES): Clc1ccc(-n2c(-c3ccccc3Cl)nc3c(N4CCN(C5CCCCC5)CC4)ncnc32)cc1
InChIKey: VPTMSXJNQDCVLG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 expressed in CHOK1 cell membranes
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 507.47, ALogP 6.24, HBA 6, HBD 0, PSA 50.08, QED 0.33
Compound (SMILES): COc1ccc2cc(-c3c(C)c(-c4cccc(C)c4)nn3C(C)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1
InChIKey: XPJALVJGGXMTAB-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125I]-glucagon from wild type human glucagon receptor expressed in CHOK1 cells after 3 hrs by micro beta scintillation counting analysis
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 547.66, ALogP 6.81, HBA 5, HBD 2, PSA 93.45, QED 0.21
Compound (SMILES): Oc1ccc(C2=C(c3ccc(/C=C/c4ccccc4)cc3)c3ccc(F)cc3OCC2)cc1
InChIKey: SYUHCUWRIJSWEO-VOTSOKGWSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescein-labeled estradiol (fluoromone) from human recombinant full-length estrogen receptor beta after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 14340 nM (pChEMBL 4.840000152587891)
Descriptors: MW 434.51, ALogP 7.44, HBA 2, HBD 1, PSA 29.46, QED 0.34
Compound (SMILES): O=C(/C=C/c1ccc(C(=O)NO)cc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cccc(Cl)c1
InChIKey: JTIVLMROTBHFKQ-MURVUTHMSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 51.6 nM (pChEMBL 7.289999961853027)
Descriptors: MW 502.96, ALogP 4.32, HBA 4, HBD 5, PSA 123.32, QED 0.14
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CC(C)CC(=O)Nc3ccccc3)ccc21
InChIKey: JXUQRXKBUXOQDP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY-labeled-(R)-N-(2-(3,5-difluoro-4-(trimethylsilyl)phenylamino)-1-(4-(methoxymethyl)phenyl)-2-oxoethyl)-5-(2-((1-(difluoroboryl)-3,5-dimethyl-1H-pyrrol-2-yl)methylene)-2H-pyrrol-5-yl)pentanamide from human His-tagged RORgammat after 20 mins by TR-FRET assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 413.52, ALogP 5.81, HBA 3, HBD 2, PSA 63.13, QED 0.4
Compound (SMILES): C=CCNc1cc(Oc2c(C)cc(/C=C/C#N)cc2C)cc(Nc2ccc(C#N)cc2)n1
InChIKey: NHBZBIVTYRITRU-AATRIKPKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N/Y181C double mutant using poly (A)/oligo (dT)15 as template/primer assessed as decrease in biotin-dUTP incorporation after 1 hr by ELISA
Measurement: IC50 = 31310 nM (pChEMBL 4.5)
Descriptors: MW 421.5, ALogP 6.24, HBA 6, HBD 2, PSA 93.76, QED 0.33
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(NCC3(C)CCOCC3)c(S(C)(=N)=O)c2)cc1
InChIKey: DUGITJSUKYUZNS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: GAL4-RORgamma Transactivation: The RORγ transactivation model was developed from the line HG5LN, which is a HeLa line that stably expresses a luciferase reporter gene controlled by a pentamer of the GAL4 recognition domain of yeast and of a β-globin promoter. The HG5LN line was stably transfected by the DNA-binding domain (DBD) of GAL4 fused to the ROR gamma ligand-binding domain (LBD). Molecules that inhibit the ROR gamma constitutive activity reduce the luciferase expression, thus leading to a reduction in the emitted luminescence.The cells are seeded in 384-well plates (5000 cells in 45 μL/well of culture medium containing 10% fetal calf serum) and incubated for 4 hours at 37° C., 5% CO2. 5 μL of the test molecules (compounds described in the tables described above) are then added to each well and the plates are incubated for 18 hours at a temperature of 37° C. under 5% of CO2. 20 μL of luciferase substrate (Promega) are added to each well and the luminescence emitted is read by a microplate reader.The luminescence units (RLU) are normalized by positive controls (POS containing a saturated concentration of benzenesulfonamide, N-(2,2,2-trifluoroethyl)-N-[4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]) and negative controls (NEG containing DMSO): % inhibition=((RLU−NEG)*100)/(POS−NEG). The IC50 values are calculated from a 4-parameter logistic model using the XLFit software (IDBS).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 521.75, ALogP 5.36, HBA 6, HBD 2, PSA 99.56, QED 0.44
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1CN(C(=O)CC#N)CC12CCC2
InChIKey: AIOMBGCFBMKYEU-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (866-end residues) in presence of ATP
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 324.39, ALogP 1.69, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): O=C(O)CCCOc1ccc(C2=C(c3ccc(O)cc3)CCOc3cc(F)ccc32)cc1
InChIKey: IUOGSZBWLCLRBZ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescein-labeled estradiol (fluoromone) from human recombinant full-length estrogen receptor beta after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 434.46, ALogP 5.52, HBA 4, HBD 2, PSA 75.99, QED 0.48
Compound (SMILES): Cc1cccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c1
InChIKey: MFBKZWLALLZSEJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by modified Ellman assay
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 361.27, ALogP 5.46, HBA 3, HBD 0, PSA 27.05, QED 0.58
Compound (SMILES): CCN1C(=O)COc2cc(NC(=O)CC(C)CC(=O)Nc3ccc(C#N)c(Cl)c3)ccc21
InChIKey: MJGQNAOLSSWFQE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat (unknown origin) expressed in human Jurkat cells assessed as inhibition of transcriptional activity after overnight incubation by human IL-17 ROR response element driven-bright-glo luciferase reporter gene assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 454.91, ALogP 3.95, HBA 5, HBD 2, PSA 111.53, QED 0.66
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)c(CO)c2)cc1
InChIKey: LZLBRISQTJVZNP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Activity at APC-labeled 6His-tagged human RORgamma LBD (263 to 518 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as induction of biotinylated SRC1 peptide recruitment incubated for 1 hr by FRET assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 461.62, ALogP 4.4, HBA 5, HBD 1, PSA 76.07, QED 0.57
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(CNCCN3CCNCC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: YPHKCWZCTRFORA-WCENMHOUSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Binding affinity to CA-SP1 P373S mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring virus yields after 4 to 5 days in presence of 10% FBS by luciferase reporter gene assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 656.01, ALogP 8.53, HBA 4, HBD 3, PSA 64.6, QED 0.19
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2ccccn2)NC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: MVNPRIUTZRYTRV-QFIPXVFZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 410.48, ALogP 3.26, HBA 4, HBD 2, PSA 94.88, QED 0.63
Compound (SMILES): O=C(/C=C/c1ccc(C2=C(c3ccc(O)cc3)CCOc3cc(F)ccc32)cc1)N1CCNCC1
InChIKey: ANMNQZATXMJWEF-KGVSQERTSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescein-labeled estradiol (fluoromone) from human recombinant full-length estrogen receptor beta after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 470.54, ALogP 4.72, HBA 4, HBD 2, PSA 61.8, QED 0.54
Compound (SMILES): CCC1Oc2cc(NC(=O)CC(C)CC(=O)Nc3ccc(C#N)c(Cl)c3)ccc2N(CC)C1=O
InChIKey: MXBRMCOSYXPAHD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat (unknown origin) expressed in human Jurkat cells assessed as inhibition of transcriptional activity after overnight incubation by human IL-17 ROR response element driven-bright-glo luciferase reporter gene assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 482.97, ALogP 4.73, HBA 5, HBD 2, PSA 111.53, QED 0.56
Compound (SMILES): COc1cc(Cl)c(Cc2ccc3c(c2)CC3)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: WDOGUZLOANEPGD-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human kidney SGLT2 expressed in CHOK1 cells assessed as decrease in [14C]-AMG uptake preincubated for 10 mins followed by [14C]-AMG addition and measured after 2 hrs by TopCount method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 420.89, ALogP 1.55, HBA 6, HBD 4, PSA 99.38, QED 0.59
Compound (SMILES): CCc1cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)CC2
InChIKey: PJEAZUIBUWXFBS-ZQGJOIPISA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human kidney SGLT2 expressed in CHOK1 cells assessed as decrease in [14C]-AMG uptake preincubated for 10 mins followed by [14C]-AMG addition and measured after 2 hrs by TopCount method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 400.47, ALogP 1.16, HBA 6, HBD 5, PSA 110.38, QED 0.52
Compound (SMILES): C(=C/c1nn2c(-c3ccccc3)nnc2s1)\c1ccco1
InChIKey: VFNYPCFCYTWFBV-CMDGGOBGSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Binding affinity to recombinant human His6-SUMO tagged DOT1L (1 to 416 residues) expressed in Escherichia coli BL21(DE3) by surface plasmon resonance method
Measurement: Kd = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 294.34, ALogP 3.62, HBA 6, HBD 0, PSA 56.22, QED 0.58
Compound (SMILES): CC(=O)N[C@@H](C)/C=C/c1nnc(Oc2ccc(OCC3CC3)cc2Cl)s1
InChIKey: WJNLRKUFDAZPIR-AEBAWRHJSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human ACC1 assessed as reduction in conversion of acetyl-CoA to malonyl-CoA incubated for 1 to 3 hrs with substrate by MALDI-TOF-MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.9, ALogP 4.31, HBA 6, HBD 1, PSA 73.34, QED 0.72
Compound (SMILES): COc1ncc(-c2cc(NC(=O)c3coc(CN4CCN(C(C)C)CC4)n3)c3cnn(C)c3n2)cc1NS(C)(=O)=O
InChIKey: CQCTXDAVKKVUQO-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human N-terminal His6-tagged full length PI3K p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using phosphatidylinositol as substrate after 3 hrs by kinase glo reagent based luminescence assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 583.68, ALogP 2.18, HBA 12, HBD 2, PSA 160.61, QED 0.3
Compound (SMILES): Clc1ccc(-n2c(-c3ccccc3Cl)nc3c(N4CCN(Cc5cccc(Cl)c5)CC4)ncnc32)cc1
InChIKey: MLDMUIJWBRFXOV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 expressed in CHOK1 cell membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 549.89, ALogP 6.76, HBA 6, HBD 0, PSA 50.08, QED 0.24
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)OC(=O)CCCCNC(=O)CCCCCCCCC
InChIKey: JXHLVIPKHULGLV-WVIMUZHZSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUN7
Assay: Inhibition of biotin labelled Pam2CSK4 binding to mouse TLR2 Fc chimera protein after 45 mins by AlphaScreen assay
Measurement: IC50 = 5612 nM (pChEMBL 5.25)
Descriptors: MW 1286.82
Compound (SMILES): C[C@H](F)[C@H]1OC(N)=N[C@](C)(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)[C@H]1F
InChIKey: XLLBJPJPZUZGIT-COHQNKDASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells harboring wild-type human beta-APP assessed as reduction in secreted amyloid beta (1 to 40) after 24 hrs by HTRF assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 441.39, ALogP 2.8, HBA 7, HBD 2, PSA 111.72, QED 0.67
Compound (SMILES): CCN(CC)C(=O)/C=C/c1ccc(C2=C(c3ccc(O)cc3)CCOc3cc(F)ccc32)cc1
InChIKey: BMMMCQUWTBLEJS-FRKPEAEDSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescein-labeled estradiol (fluoromone) from human recombinant full-length estrogen receptor beta after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 457.55, ALogP 6.15, HBA 3, HBD 1, PSA 49.77, QED 0.45
Compound (SMILES): C#CCNc1nc(NCCCCC2CCN(Cc3ccccc3)CC2)c(C#N)cc1C#N
InChIKey: JMDBKECFYDECCX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Inhibition of human alpha7 nAChR expressed in Xenopus oocytes at -80 mV holding potential by electro-physiological analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 426.57, ALogP 4.36, HBA 6, HBD 2, PSA 87.77, QED 0.43
Compound (SMILES): Cn1c(Nc2c(F)cccc2Cl)nc2cc(C(=O)Nc3ccc(C4CC4)cc3)c3c(c21)CC(C)(C)O3
InChIKey: XNKWEFIDKLMLMF-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in human A549 cells assessed as reduction in IL-1beta-induced PGE2 production preincubated for 30 mins followed by incubation with IL-1beta for 16 to 20 hrs measured after 10 mins by HTRF assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 504.99, ALogP 6.95, HBA 5, HBD 2, PSA 68.18, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc3ncn(-c4ccc(F)c(Br)c4)c3n2)c(OC)cc1N(C)CCN(C)C
InChIKey: RWHRNCLGKRNXPB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R/T790M double mutant cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using FAM-labelled peptide as substrate pretreated for 10 mins followed by substrate addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 583.47, ALogP 4.59, HBA 9, HBD 2, PSA 100.44, QED 0.26
Compound (SMILES): Cc1cc(-c2ccc(F)cc2)nn1Cc1ccc(C(=O)NO)cc1
InChIKey: GPIZQXBFYQDCHM-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant human C-terminal His-tagged HDAC2 expressed in baculovirus infected sf9 cells using Boc-Lys-(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 325.34, ALogP 3.16, HBA 4, HBD 2, PSA 67.15, QED 0.57
Compound (SMILES): COCCOc1cc(CC2CCN(CCc3ccc4c(c3)OCCC4)CC2)ccc1Br
InChIKey: YKXMBHDUHKAAHY-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 CHOK1 cell membranes after 30 mins by liquid scintillation counting
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 488.47, ALogP 5.3, HBA 4, HBD 0, PSA 30.93, QED 0.45
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(Cc3cccc(F)n3)ns2)n1
InChIKey: YNZDLALCXBAODY-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using Tamra-PKAtide as substrate by fluorescence polarization assay
Measurement: IC50 < 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 406.45, ALogP 3.75, HBA 8, HBD 2, PSA 96.68, QED 0.43
Compound (SMILES): CC1(C)Cc2c(c(C(=O)Nc3cc(C4CC4)ccc3F)cc3nc(Nc4c(F)cccc4Cl)[nH]c23)O1
InChIKey: LSFHEMHCSCEXRH-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in human A549 cells assessed as reduction in IL-1beta-induced PGE2 production preincubated for 30 mins followed by incubation with IL-1beta for 16 to 20 hrs measured after 10 mins by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 508.96, ALogP 7.08, HBA 4, HBD 3, PSA 79.04, QED 0.27
Compound (SMILES): O=C(N[C@H]1CCC(O)C[C@@H]1O)c1cn(Cc2ccc(-n3cccn3)cc2)c2cccnc12
InChIKey: XZSJILKTXKGPHC-KAOUJKNGSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor expressed in CHO cells assessed as increase in ACh-induced intracellular calcium level preincubated for 10 mins followed by ACh addition measured every 2 secs for 80 secs by Fluo-4 dye-based FLIPR assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 431.5, ALogP 2.27, HBA 7, HBD 3, PSA 105.2, QED 0.45
Compound (SMILES): C=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(N4CCC(N(C)C)CC4)cc3OC)n2)c1
InChIKey: JCCQBCUPVBAGMJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R/T790M mutant cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using tyrosine04 peptide as substrate after 60 mins in presence of ATP by Z-LYTE assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 530.63, ALogP 4.53, HBA 8, HBD 4, PSA 123.75, QED 0.3
Compound (SMILES): CCCCN1CC[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChIKey: ROZYLIXMTIMOHS-GFCCVEGCSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (866-end residues) in presence of ATP
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 273.38, ALogP 2.27, HBA 4, HBD 1, PSA 48.05, QED 0.91
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N1C[C@H](O)C[C@H]1C(=S)NCc1ccc(-c2scnc2C)cc1
InChIKey: XGBXEQHIGHVMKO-VHSSKADRSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to VBC complex (unknown origin) by ITC assay
Measurement: Kd = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 446.6, ALogP 2.02, HBA 6, HBD 3, PSA 94.56, QED 0.59
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@@H]1CCN(CCC#N)C1
InChIKey: XGOICDWPNSNWBF-LLVKDONJSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (866-end residues) in presence of ATP
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 270.34, ALogP 1.38, HBA 5, HBD 1, PSA 71.84, QED 0.91
Compound (SMILES): CC(=O)NCc1ccc(-c2cncc(-n3ncc4ccc(NC(C)C)cc43)n2)cc1
InChIKey: SMELSAZFFPDNPV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 400.49, ALogP 3.94, HBA 6, HBD 2, PSA 84.73, QED 0.51
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@@H]1CCN(S(=O)(=O)N2CCOCC2)C1
InChIKey: RRBXRDSDNBMDPV-GFCCVEGCSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808-end residues) in presence of ATP
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 366.45, ALogP 0.05, HBA 6, HBD 1, PSA 94.66, QED 0.82
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(-c2cn(C)c(=O)c3ccc(-c4cnn(C)c4)cc23)c1
InChIKey: VFQXMHYHBXHDCR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged human BRD4-BD1 using H4K5acK8acK12acK16ac as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 437.52, ALogP 3.41, HBA 7, HBD 0, PSA 83.19, QED 0.48
Compound (SMILES): N#Cc1ccccc1N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: RIQREUFOLSQRKT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 expressed in CHOK1 cell membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 526.43, ALogP 5.99, HBA 7, HBD 0, PSA 73.87, QED 0.29
Compound (SMILES): CC(C)Nc1ccc2cnn(-c3cncc(-c4ccc(C(=O)O)nc4)n3)c2c1
InChIKey: UHPUEJXRKAJAFI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 374.4, ALogP 3.4, HBA 7, HBD 2, PSA 105.82, QED 0.55
Compound (SMILES): Cc1cc(-c2ccc(F)cc2)n(Cc2ccc(C(=O)NO)cc2)n1
InChIKey: QOKNQGZUAGLUCJ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant human C-terminal His-tagged HDAC2 expressed in baculovirus infected sf9 cells using Boc-Lys-(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 1974 nM (pChEMBL 5.710000038146973)
Descriptors: MW 325.34, ALogP 3.16, HBA 4, HBD 2, PSA 67.15, QED 0.57
Compound (SMILES): CNC(=O)c1ccc(Sc2ccc(NC(=S)Nc3ccc(Cl)cc3)cc2)nc1
InChIKey: CZQONVGHRLZEDG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf (unknown origin) using MEK1 as substrate measured after 2 hrs by ELISA
Measurement: IC50 = 2064 nM (pChEMBL 5.679999828338623)
Descriptors: MW 428.97, ALogP 5.05, HBA 4, HBD 3, PSA 66.05, QED 0.49
Compound (SMILES): Cl.Cl.Fc1ccc(N2CCN(CCc3ccc(COc4ccc5c(c4)CCCC5)cc3)CC2)cc1
InChIKey: OGGNOAQINXAKDR-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at alpha 1B adrenergic receptor (unknown origin) by luciferase reporter gene assay
Measurement: IC50 = 1124.56 nM (pChEMBL 5.949999809265137)
Descriptors: MW 444.59, ALogP 5.65, HBA 3, HBD 0, PSA 15.71, QED 0.47
Compound (SMILES): C[C@]1(O)CC[C@](CN)(c2ccc(Cl)c(Cl)c2)CC1
InChIKey: AGRAHYYFJIILCF-HDJSIYSDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT (unknown origin)-mediated uptake
Measurement: IC50 = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 288.22, ALogP 3.51, HBA 2, HBD 2, PSA 46.25, QED 0.87
Compound (SMILES): CCN(CC)c1ccc(Cl)c2nc3n(c12)CCCN3c1ccc(Cl)cc1Cl
InChIKey: FCLCWOFSMJBIJE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of ovine [125-I]-CRF from human CRF1 receptor expressed in CHO cell membranes after 1.5 hrs by liquid scintillation counting method
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 423.77, ALogP 6.38, HBA 4, HBD 0, PSA 24.3, QED 0.49
Compound (SMILES): C=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(N(C)CCN(C)C)cc3OC)n2)c1
InChIKey: HEGYYHJXZKEXOV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R/T790M mutant cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using tyrosine04 peptide as substrate after 60 mins in presence of ATP by Z-LYTE assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 504.6, ALogP 4, HBA 8, HBD 4, PSA 123.75, QED 0.29
Compound (SMILES): CNC(=O)c1ccc(Sc2cccc(NC(=S)Nc3cccc(C(F)(F)F)c3)c2)nc1
InChIKey: NGXHRENOZZFICP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin) using MEK1 as substrate measured after 2 hrs by ELISA
Measurement: IC50 = 1267 nM (pChEMBL 5.900000095367432)
Descriptors: MW 462.52, ALogP 5.42, HBA 4, HBD 3, PSA 66.05, QED 0.44