lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)Nc1ccc(-c2cc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)c(C)nn2)cc1
InChIKey: DLZVJKGQHCVHQL-FCPABOFRSA-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 measured after 10 to 120 mins by spectrophotometric method
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 595.06, ALogP 5.37, HBA 9, HBD 2, PSA 136.81, QED 0.22
Compound (SMILES): Nc1nc(N)c2nc(CCC(O)c3ccccc3)ccc2n1
InChIKey: UXYRWKLTLMVYND-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR using dihydrofolate as substrate after 15 mins in presence of NADPH
Measurement: IC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 295.35, ALogP 1.86, HBA 6, HBD 3, PSA 110.94, QED 0.68
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2cccnc2)NC(=O)c2cccc(-n3cnnn3)c2)CC1
InChIKey: ATOPCVJAVTXMCR-KRWDZBQOSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain-2
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 402.42, ALogP 0.57, HBA 8, HBD 2, PSA 138.48, QED 0.59
Compound (SMILES): O=C(O)c1cc(-c2ccc(Oc3ccccc3)cc2)cc(-c2ccc(OCc3ccccc3)cc2)n1
InChIKey: WCPMTSQKPRRBAT-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of TAMRA-Bak peptide from His6-MBP-tagged recombinant human MCl-1 (172 to 327 residues) expressed in HMS174 (DE3) cells by fluorescence polarization assay
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 473.53, ALogP 7.49, HBA 4, HBD 1, PSA 68.65, QED 0.25
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[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(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CSC1CC(=O)N(CCCCCCCCCCCC(=O)O)C1=O)C(N)=O)C(C)C
InChIKey: PCYQJTJRBYVLCN-QVVQVWEJSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at recombinant human GLP1 receptor expressed in HEK293 cells assessed as cAMP accumulation by TR-FRET assay
Measurement: EC50 = 0.0198 nM (pChEMBL 10.699999809265137)
Descriptors: MW 3682.18
Compound (SMILES): C=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccccc3OC)n2)c1
InChIKey: UKLIKRBCGWWHAL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged wild-type EGFR 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 > 1000 nM (pChEMBL 6)
Descriptors: MW 404.43, ALogP 4, HBA 6, HBD 4, PSA 117.27, QED 0.44
Compound (SMILES): COc1ccc(Cl)cc1C[C@@H]1CN/C(=N\N(C)C)CN(CC(=O)Nc2cccc(-c3ccco3)c2)C1=O
InChIKey: MKGMFUCOQFCJHS-HXUWFJFHSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of recombinant human KLK7 using MOCAc-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 524.02, ALogP 3.71, HBA 6, HBD 2, PSA 99.41, QED 0.44
Compound (SMILES): Cc1ccccc1COC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIKey: UVNCKBGWCASRKR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by modified Ellman assay
Measurement: IC50 = 37500 nM (pChEMBL 4.429999828338623)
Descriptors: MW 361.27, ALogP 5.46, HBA 3, HBD 0, PSA 27.05, QED 0.58
Compound (SMILES): O=c1c2c(O)cccc2oc2cc(NS(=O)(=O)Cc3ccccc3)c(O)c(O)c12
InChIKey: WANPULFCDADORB-UHFFFAOYSA-N
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18669
Assay: Inhibition of recombinant PGAM1 (unknown origin) using 3-PG as substrate preincubated for 2 mins followed by substrate addition
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 413.41, ALogP 3, HBA 7, HBD 4, PSA 137.07, QED 0.3
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3nc(N[C@@H]4CCCC[C@H]4O)sc3c2)ccn1
InChIKey: ADZBMFGQQWPHMJ-RHSMWYFYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using FRET-peptide as substrate incubated in presence of ATP by FRET based Z-LYTE assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 398.49, ALogP 3.56, HBA 7, HBD 3, PSA 96.37, QED 0.61
Compound (SMILES): O=C(O)C[C@H](NC(=O)C1CCN(C(=O)c2ccccc2Cl)CC1)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: YGQPWSXOYBTPER-KRWDZBQOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of Anti-Fas antibody-induced caspase-3 activity in human Jurkat E6-1 cells using Ac-DEVD-AMC substrate by fluorescence based assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 544.89, ALogP 3.36, HBA 5, HBD 2, PSA 113.01, QED 0.37
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccccc2F)c1
InChIKey: VICDONOMNXVSDL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 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): Clc1ccc([C@]23CNCC2C3)cc1Cl
InChIKey: BSMNRYCSBFHEMQ-LYNSQETBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to SERT (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 228.12, ALogP 2.85, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): CC[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncccn4)cc3)CC2)C1
InChIKey: BDYNWNOOTJXZLX-DIPNUNPCSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 629.74, ALogP 6.18, HBA 6, HBD 2, PSA 107.11, QED 0.21
Compound (SMILES): Cl.c1ccc(C2CCN(CCc3ccc(COc4ccc5c(c4)CCCC5)cc3)CC2)cc1
InChIKey: CVYXXDZWTQZWLD-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at alpha 1A adrenergic receptor (unknown origin) by luciferase reporter gene assay
Measurement: IC50 = 567.63 nM (pChEMBL 6.25)
Descriptors: MW 425.62, ALogP 6.57, HBA 2, HBD 0, PSA 12.47, QED 0.42
Compound (SMILES): NCc1cc(Cl)cc(-c2cccc3[nH]ccc23)c1
InChIKey: MTQLCOHSTAREMM-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of CK2alpha (unknown origin) (2 to 329 residues) expressed in Escherichia coli BL21 (DE3) interaction with CK2beta (unknown origin) using fluorescein tagged RLYGFKIHPMAYQLQ probe after 10 mins by fluorescence polarization assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 256.74, ALogP 3.95, HBA 1, HBD 2, PSA 41.81, QED 0.72
Compound (SMILES): NC(=O)c1c(C(F)(F)F)ccc2c(NCc3c(F)cccc3C(F)(F)F)nc(NCc3ncco3)nc12
InChIKey: QKIFNEQPVSIFLN-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of recombinant human CD38 extracellular domain expressed in Pichia pastoris using NAD as substrate pretreated for 30 mins followed by substrate addition measured after 15 to 45 mins
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 528.39, ALogP 5.12, HBA 7, HBD 3, PSA 118.96, QED 0.29
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(-c3c(-c4ccc(F)c(C)c4)nc4cccnn34)ccn2)cn1
InChIKey: MFKZRXRMXDEYFP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human FLAG-tagged p38alpha expressed in baculovirus expression system using GFP-ATF2 (19 to 96 residues) as substrate preincubated for 5 mins followed by ATP addition measured after 20 mins by TR-FRET assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 438.47, ALogP 4.86, HBA 6, HBD 1, PSA 85.07, QED 0.43
Compound (SMILES): O/N=C(\Cc1ccccc1)c1nc2ccc(Cl)cc2o1
InChIKey: VENAVMCFNBAOAL-QGOAFFKASA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of Xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 1 to 5 mins followed by substrate addition
Measurement: IC50 = 26900 nM (pChEMBL 4.570000171661377)
Descriptors: MW 286.72, ALogP 3.9, HBA 4, HBD 1, PSA 58.62, QED 0.45
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccc(Cl)cc2OCc2ccccc2)c1
InChIKey: NNMOCDJHJWOBLY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 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 435.87, ALogP 4.78, HBA 6, HBD 1, PSA 86.47, QED 0.43
Compound (SMILES): COc1ccc(Cl)cc1C[C@@H]1CN/C(=N\N(C)C)CN(CC(=O)Nc2cccc(-c3ccsc3)c2)C1=O
InChIKey: XHFPLYAFTAOLCP-OAQYLSRUSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of recombinant human KLK7 using MOCAc-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 540.09, ALogP 4.18, HBA 6, HBD 2, PSA 86.27, QED 0.42
Compound (SMILES): CS(=O)(=O)Nc1cc(C#N)ccc1-c1cccc2c1[nH]c1ccccc12
InChIKey: FUGBVGVKMSXDCZ-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Binding affinity to PARP14 MD2 (A994 to N1191 residues) (unknown origin) expressed in bacterial expression system by ITC assay
Measurement: Kd = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 361.43, ALogP 4.23, HBA 3, HBD 2, PSA 85.75, QED 0.57
Compound (SMILES): O=C1/C(=C\c2ccc(O)cc2)C(C(F)(F)F)=NN1c1ccccc1
InChIKey: FXSOBFANLOWZNC-UVTDQMKNSA-N
Target: LgtC (SINGLE PROTEIN), Neisseria meningitidis
UniProt: Q93EK7
Assay: Inhibition of recombinant Neisseria meningitidis glycosyltransferase LgtC using UDP-Gal/lactose as substrate preincubated for 20 mins with UDP-Gal followed by lactose addition measured after 20 mins in presence of MnCl2 by malachite green dye based colorimetric assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 332.28, ALogP 3.74, HBA 3, HBD 1, PSA 52.9, QED 0.85
Compound (SMILES): Cn1cc(-c2cccc(S(=O)(=O)NCc3ccccc3)c2)c2ccccc2c1=O
InChIKey: GNWSRCGEQJSQOE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: In Vitro Enzyme Inhibition Assay: Determination of the IC50 for the heterocyclic derivative BRD4 inhibitors disclosed herein was performed as follows. His-tagged BRD4 was cloned, expressed and purified to homogeneity. Filipakopoulos et al., Nature 468:1067 (2010). BRD4 binding and inhibition was assessed by monitoring the interaction of biotinylated H4-tetraacetyl peptide (AnaSpec, H4K5/8/12/16(Ac), biotin-labeled) with the target using the AlphaScreen technology (Life Technologies). In a 384-well ProxiPlate BRD4(BD1) (2 nM final) was combined with peptide (15 nM final) in 50 mM HEPES (pH 7.3), 10 mM NaCl, 0.25 mM TCEP, 0.1% (w/v) BSA, and 0.005% (w/v) Brij-35 either in the presence of DMSO (final 0.4% DMSO) or compound dilution series in DMSO. After 20 min incubation at room temp, Alpha streptavidin donor beads and Nickel Chelate acceptor beads were added to a final concentration of 5 μg/mL. After 2 hr of equilibration, plates were read on an Envision instrument and the IC50 was calculated using a four parameter non-linear curve fit. Chemistry Example 1 (2-methyl-4-phenylisoquinolin-1-one) had an IC50 of 2.782 μM in this assay format.
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 404.49, ALogP 3.68, HBA 4, HBD 1, PSA 68.17, QED 0.55
Compound (SMILES): CCN(CC)c1cccc2nc3n(c12)CCC(=O)N3c1ccc(Cl)cc1Cl
InChIKey: VTYUIMCPBXARLX-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 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 403.31, ALogP 5.26, HBA 4, HBD 0, PSA 41.37, QED 0.6
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(Cc3nccs3)ns2)n1
InChIKey: FDAYFBMHMNYSCR-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 394.49, ALogP 3.68, HBA 9, HBD 2, PSA 96.68, QED 0.47
Compound (SMILES): O=c1oc(OCc2ccccc2)nc2c(Cl)cccc12
InChIKey: UQRIPTAMWUNNQQ-UHFFFAOYSA-N
Target: Rhomboid protease GluP (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P54493
Assay: Competitive inhibition of Bacillus subtilis rhomboid YqgP preincubated for 30 mins followed by FP-Rh addition measured after 1 hr by gel-based ABPP method
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 287.7, ALogP 3.42, HBA 4, HBD 0, PSA 52.33, QED 0.74
Compound (SMILES): COc1cc2ccc(C#N)cc2cc1[C@@H](c1cccc(F)c1)[C@@](O)(CCN(C)C)c1cc2ccccc2o1
InChIKey: DZNOWMUCVQNUML-ROJLCIKYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes after 20 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.59, ALogP 6.58, HBA 5, HBD 1, PSA 69.63, QED 0.26
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(CCN3CCOCC3)c(S(C)(=N)=O)c2)cc1
InChIKey: JXWVEYDXIMPHDP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgamma (unknown origin) expressed in human HeLa-derived HG5LN cells transfected with the GAL4 DNA-binding domain fused to the ROR gamma ligand-binding domain assessed as inhibition of transcriptional activity after 18 hrs by luminescence-based luciferase reporter gene assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 507.72, ALogP 4.01, HBA 6, HBD 1, PSA 90.77, QED 0.52
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2-c2ccc(O)cc2)c1
InChIKey: YCGATGBJHALDLT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin) preincubated with enzyme
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 281.27, ALogP 2.34, HBA 5, HBD 2, PSA 88.24, QED 0.77
Compound (SMILES): CC1(C)Cc2c(c(C(=O)Nc3ccc(C(F)(F)F)cc3F)cc3nc(Nc4c(F)cccc4Cl)[nH]c23)O1
InChIKey: WKXMWRDKTRKELT-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES1 expressed in CHO cells assessed as reduction in PGE2 production using PGH2 as substrate incubated for 10 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 536.89, ALogP 7.22, HBA 4, HBD 3, PSA 79.04, QED 0.24
Compound (SMILES): CCCCNc1cccc(NC(=O)c2ccccc2Br)c1.Cl
InChIKey: XXPMYHUHQBHMDA-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at PAR1 in human EAhy926 cells assessed as inhibition of TFLLRN-NH2-induced intracellular calcium mobilization pretreated for 15 mins followed by TFLLRN-NH2 addition measured at 5 secs interval for 250 secs by Fluo-4/AM dye based fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 347.26, ALogP 4.91, HBA 2, HBD 2, PSA 41.13, QED 0.73
Compound (SMILES): Cc1nc(CN2CCN(c3ncnc4c3nc(-c3ccccc3Cl)n4-c3ccc(Cl)cc3)CC2)no1
InChIKey: UOJLKEZTALYBIN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 expressed in CHOK1 cell membranes
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 521.41, ALogP 4.8, HBA 9, HBD 0, PSA 89, QED 0.33
Compound (SMILES): COc1ccc2nccc(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1
InChIKey: OCLDGHBWRPSCLC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells by patch clamp assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 434.54, ALogP 3.21, HBA 7, HBD 1, PSA 68.74, QED 0.61
Compound (SMILES): C=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(N4CCN(CCF)CC4)cc3OC)n2)c1
InChIKey: UKQCMWMFTKFWKH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged wild-type EGFR 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 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 534.6, ALogP 4.09, HBA 8, HBD 4, PSA 123.75, QED 0.29
Compound (SMILES): CCOC(=O)c1c(N2CCN(c3cccc(OC)c3)CC2)c2ccccc2n(CC)c1=O
InChIKey: PKFNOISPIKUNLL-UHFFFAOYSA-N
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of Staphylococcus aureus dehydrosqualene synthase
Measurement: Ki = 15710 nM (pChEMBL 4.800000190734863)
Descriptors: MW 435.52, ALogP 3.53, HBA 7, HBD 0, PSA 64.01, QED 0.55
Compound (SMILES): CCN(CC)c1cccc2nc3n(c12)CCCC3c1ccc(Cl)cc1Cl
InChIKey: KLHRNEWLOPIZRV-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 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 388.34, ALogP 6.12, HBA 3, HBD 0, PSA 21.06, QED 0.54
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)cc1Cl)C2
InChIKey: OONQJRXKPGPSNP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Partial agonist activity at human EP4 receptor expressed in HEK293-AEQ17 cells assessed as cAMP accumulation by aequorin luminescence assay
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 439.9, ALogP 5.08, HBA 4, HBD 1, PSA 76.07, QED 0.56
Compound (SMILES): CC(C)Nc1ccc2cnn(-c3cncc(-c4cccc(C(=O)O)c4)n3)c2c1
InChIKey: QUJOOKYBDWKSED-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 373.42, ALogP 4, HBA 6, HBD 2, PSA 92.93, QED 0.55
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(Cc3cccc(CN4CCCCC4)n3)ns2)n1
InChIKey: DSGYDKJQGUWPJN-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using Tamra-PKAtide as substrate by fluorescence polarization assay
Measurement: IC50 < 13 nM (pChEMBL 7.886000156402588)
Descriptors: MW 485.62, ALogP 4.6, HBA 9, HBD 2, PSA 99.92, QED 0.35
Compound (SMILES): C[C@@H](C[C@H]1C(=O)N(C)[C@@H](C[C@H](C)C(Cl)(Cl)Cl)C(=O)N1C)C(Cl)(Cl)Cl
InChIKey: FAXNAEOPEXUENY-XKNYDFJKSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Chlorocebus aethiops
UniProt: O77760
Assay: Inhibition of African green monkey SOAT1 expressed in CHO cells assessed as decrease in [14C]CE synthesis from [14C]oleic acid after 6 hrs
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 461.04, ALogP 4.45, HBA 2, HBD 0, PSA 40.62, QED 0.58
Compound (SMILES): Cc1ccc(-c2nc(O)c(O)c(C(=O)O)n2)cc1Br
InChIKey: WHVBNKJFDMLSTR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 polymerase using PPT57 DNA/Cy5-labeled PPT24 as template/primer preincubated for 10 mins followed by dNTP addition measured after 5 mins by bromophenol blue staining based phosphor imaging analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 325.12, ALogP 2.32, HBA 5, HBD 3, PSA 103.54, QED 0.78
Compound (SMILES): O=C(NCC1CCN(c2ccncc2)CC1)c1cc(OCCc2ccc(Cl)cc2Cl)ccc1Cl
InChIKey: VLGCADZWOIJMAD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a using S-2765 as substrate preincubated for 15 mins followed by substrate addition measured between 1 and 5 mins post substrate treatment
Measurement: Ki = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 518.87, ALogP 6.31, HBA 4, HBD 1, PSA 54.46, QED 0.38
Compound (SMILES): N#CC1(NC(=O)[C@H](CCCCCN)NC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: DBNKHDSRJYKGKC-NRFANRHFSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain-2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 404.51, ALogP 3.14, HBA 4, HBD 3, PSA 108.01, QED 0.53
Compound (SMILES): CCN(CCCCn1sc2cc(OC)c(OC)cc2c1=O)Cc1ccc(N(C)C)cc1
InChIKey: SHALEQVOWMOSHS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 8850 nM (pChEMBL 5.050000190734863)
Descriptors: MW 443.61, ALogP 4.45, HBA 7, HBD 0, PSA 46.94, QED 0.41
Compound (SMILES): COc1nc2ccccc2nc1C(=O)Nc1ccc(C)cc1
InChIKey: XZAVSDDMHBIDOK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Cavia porcellus
UniProt: O70212
Assay: Antagonist activity 5-HT3A receptor in guinea pig ileum assessed as inhibition of 2-methyl-5-HT induced response preincubated for 10 mins followed by agonist addition
Measurement: Kd = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 293.33, ALogP 3.2, HBA 4, HBD 1, PSA 64.11, QED 0.81
Compound (SMILES): Clc1ccc(CN2CCC3(CC2)OCCc2ccsc23)cc1
InChIKey: UOYXOHNTJGRHQG-UHFFFAOYSA-N
Target: L-lysine-epsilon aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ77
Assay: Inhibition of Mycobacterium tuberculosis LAT using L-lysine and alpha-ketoglutaric acid as substrate by spectrophotometric analysis
Measurement: IC50 = 6830 nM (pChEMBL 5.170000076293945)
Descriptors: MW 333.88, ALogP 4.47, HBA 3, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CNC(=O)c1ccc(Sc2ccc(NC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)nc1
InChIKey: DLNOOETUAYAEBS-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 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 514.45, ALogP 6.27, HBA 4, HBD 3, PSA 83.12, QED 0.35
Compound (SMILES): c1ccc2cc([C@]34CNCC3C4)ccc2c1
InChIKey: HKHCSWPSUSWGLI-LOACHALJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in HEK cells assessed as reduction of [3H]5-HT uptake preincubated for 10 mins followed by [3H]5-HT addition measured after 10 mins by scintillation counting method
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 209.29, ALogP 2.7, HBA 1, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cccc(C(=O)Nc3ccc4[nH]ncc4c3)c2)cc1
InChIKey: MRVJWJLJUUWNQV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Mus musculus
UniProt: P28028
Assay: Inhibition of mouse full length GST-tagged BRAF V600E mutant using recombinant human full length N-terminal His-tagged MEK1 as substrate preincubated for 1 hr followed by substrate addition measured after 25 mins by Nu-page gel-based phosphor screen analysis
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 412.49, ALogP 5.37, HBA 3, HBD 3, PSA 86.88, QED 0.42
Compound (SMILES): Cn1ncc2c1CN(C1=NC(NCc3c(F)cccc3C(F)(F)F)c3cccc(C(N)=O)c3N1)C2
InChIKey: MFJHTVYTCXOXQB-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of recombinant human CD38 extracellular domain expressed in Pichia pastoris using NAD as substrate pretreated for 30 mins followed by substrate addition measured after 15 to 45 mins
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 487.46, ALogP 3.26, HBA 7, HBD 3, PSA 100.57, QED 0.49
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1cc(NCCCN2CCOCC2)nc(Nc2ccc(C#N)cc2)c1
InChIKey: ITVXYTHOKGZUJC-HWKANZROSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase using poly (A)/oligo (dT)15 as template/primer assessed as decrease in biotin-dUTP incorporation after 1 hr by ELISA
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 508.63, ALogP 5.78, HBA 8, HBD 2, PSA 106.23, QED 0.26
Compound (SMILES): Cc1cc(-c2nc3cccnn3c2-c2ccnc(NC(=O)c3cccc(F)c3)c2)ccc1F
InChIKey: RRQTXZNIXFFWAR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human FLAG-tagged p38alpha expressed in baculovirus expression system using GFP-ATF2 (19 to 96 residues) as substrate preincubated for 5 mins followed by ATP addition measured after 20 mins by TR-FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 441.44, ALogP 5.3, HBA 5, HBD 1, PSA 72.18, QED 0.41
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)N=C(N)O[C@H](CF)[C@@H]1F
InChIKey: CZFHVTRHAUEYMV-QIIPPGSGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 (43 to 454 residues) expressed in Escherichia coli BL21(DE3) using Biotin-epsilon-amino-n-capronic acid-SEVNLDAEFRHDSGC-Eu after 3 hrs by HTRF assay
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 427.36, ALogP 2.41, HBA 7, HBD 2, PSA 111.72, QED 0.69
Compound (SMILES): COc1ccc2[nH]c3c(-c4ccccc4NC(C)=O)cccc3c2c1
InChIKey: FCQKBIYUVXPVLQ-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Displacement of ARTK(Bio)QTARK(Aoa-RADP)S from His6-tagged PARP14 MD2 (A994 to N1191 residues) (unknown origin) expressed in bacterial expression system after 30 mins by AlphaScreen assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 330.39, ALogP 4.96, HBA 2, HBD 2, PSA 54.12, QED 0.56
Compound (SMILES): COc1ccc(/C=C2\C(=O)N(c3cccc(C(=O)NCCO)c3)N=C2C(F)(F)F)cc1Br
InChIKey: WWXTUKFGAUKCML-DHDCSXOGSA-N
Target: LgtC (SINGLE PROTEIN), Neisseria meningitidis
UniProt: Q93EK7
Assay: Inhibition of recombinant Neisseria meningitidis glycosyltransferase LgtC using UDP-Gal/lactose as substrate preincubated for 30 mins with UDP-Gal followed by lactose addition measured after 20 mins in presence of MnCl2 and calf intestinal phosphatase by malachite green dye based enzyme-coupled colorimetric assay relative to control
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 512.28, ALogP 3.53, HBA 5, HBD 2, PSA 91.23, QED 0.58
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3cnccc3C(F)(F)F)cc2)nc2ccccc12
InChIKey: OMIYQGKUDRDYGQ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of DHODH (unknown origin) expressed in Escherichia coli Rosetta2(DE3) assessed as reduction of DCIP using dihydroorotate as substrate preincubated for 30 mins followed by substrate addition in presence of CoQ10 measured after 1 hr
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 394.35, ALogP 5.68, HBA 3, HBD 1, PSA 63.08, QED 0.49
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](Cc2cnc[nH]2)NC(=O)c2cc(OC)c3ccccc3n2)CC1
InChIKey: JBJFNWSFEDMGRM-FQEVSTJZSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]2MeSADP from P2Y12 receptor in human platelets after 60 mins by TopCount scintillation counting method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 480.53, ALogP 1.61, HBA 7, HBD 2, PSA 129.75, QED 0.53
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: TXBZYZFAEKWONN-HAKACJFQSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of PCSK9 binding to LDLR in human HuH7 cells after 5 hrs by On-cell Western assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1108.26
Compound (SMILES): COc1cc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2c1CCC2
InChIKey: SBCVIMQRTPSTMY-ROJLCIKYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes after 20 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 544.53, ALogP 7.07, HBA 3, HBD 1, PSA 32.7, QED 0.26
Compound (SMILES): O=C(Nc1ccc(-c2cccc(NC(P(=O)(O)O)P(=O)(O)O)c2)cc1)C1CC1
InChIKey: QQQHAIRAPJZRFC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 426.3, ALogP 2.75, HBA 4, HBD 6, PSA 156.19, QED 0.37
Compound (SMILES): O=C(Nc1ccccc1-c1cccc2c1[nH]c1ccccc12)C1CC1
InChIKey: AXYCPGMPAJANJL-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Displacement of ARTK(Bio)QTARK(Aoa-RADP)S from His6-tagged PARP14 MD2 (A994 to N1191 residues) (unknown origin) expressed in bacterial expression system after 30 mins by AlphaScreen assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 326.4, ALogP 5.34, HBA 1, HBD 2, PSA 44.89, QED 0.52
Compound (SMILES): CC[C@H](C(=O)Nc1cccc(-c2cnn(C)c2)c1)N1C/C(=N/N(C)C)NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O
InChIKey: OYARBOBJSJMNPS-PXDATVDWSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of recombinant human KLK7 using MOCAc-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 566.11, ALogP 3.63, HBA 7, HBD 2, PSA 104.09, QED 0.38
Compound (SMILES): O=C(O)c1nc(-c2cccc(-c3ccc(F)c(F)c3)c2)nc(O)c1O
InChIKey: OXUZAGXLWATARD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 polymerase using PPT57 DNA/Cy5-labeled PPT24 as template/primer preincubated for 10 mins followed by dNTP addition measured after 5 mins by bromophenol blue staining based phosphor imaging analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.27, ALogP 3.2, HBA 5, HBD 3, PSA 103.54, QED 0.67
Compound (SMILES): O=C(O)C[C@H](NC(=O)C1CCN(C(=O)C2CCCCC2)CC1)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: DSOWCXXOQYCFFV-KRWDZBQOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of Anti-Fas antibody-induced caspase-3 activity in human Jurkat E6-1 cells using Ac-DEVD-AMC substrate by fluorescence based assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 516.49, ALogP 2.97, HBA 5, HBD 2, PSA 113.01, QED 0.39
Compound (SMILES): O=C(Nc1cccc(-c2ccc(F)cc2)c1)OCc1ccccc1
InChIKey: RJHBWNDVNNSOOZ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human MAGL using 7-HRA as substrate preincubated for 60 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 321.35, ALogP 5.24, HBA 2, HBD 1, PSA 38.33, QED 0.71
Compound (SMILES): Cc1cc(C(F)(F)F)ccc1NC(=O)c1cc2nc(Nc3c(F)cccc3Cl)[nH]c2c2c1OC(C)(C)C2
InChIKey: IGHAUGKWUXJQHG-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES1 expressed in CHO cells assessed as reduction in PGE2 production using PGH2 as substrate incubated for 10 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 532.93, ALogP 7.39, HBA 4, HBD 3, PSA 79.04, QED 0.24
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(CC(=O)N3CCOC(CCO)C3)c2)NC(=O)N1
InChIKey: NUPZAWWOPRJSMZ-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK2 (unknown origin) preincubated for 10 mins followed by peptide substrate and ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 536.56, ALogP 2.12, HBA 6, HBD 5, PSA 148.68, QED 0.31
Compound (SMILES): CCCC[C@H](C(=O)Nc1cccc(-c2cnn(C)c2)c1)N1C/C(=N/N(C)C)NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O
InChIKey: OKPUMLYGMCARJB-YIXXDRMTSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of recombinant human KLK7 using MOCAc-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 594.16, ALogP 4.41, HBA 7, HBD 2, PSA 104.09, QED 0.32
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1F)N1CCN(Cc2ccc(O)c3ncccc23)CC1
InChIKey: JHUCDPSMCXJYRI-VMPITWQZSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-pretreated amyloid beta (1 to 42) (unknown origin) self-induced aggregation after 48 hrs by thioflavin T-based fluorometric assay
Measurement: IC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 409.44, ALogP 3.58, HBA 4, HBD 1, PSA 56.67, QED 0.67
Compound (SMILES): O=c1c2c(O)cccc2oc2cc(NS(=O)(=O)c3ccc(I)cc3)c(O)c(O)c12
InChIKey: IJAIROAIKMWDDC-UHFFFAOYSA-N
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18669
Assay: Inhibition of recombinant PGAM1 (unknown origin) using 3-PG as substrate preincubated for 2 mins followed by substrate addition
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 525.28, ALogP 3.47, HBA 7, HBD 4, PSA 137.07, QED 0.18
Compound (SMILES): CN1CCN(C(=O)C[C@H](NC(=O)c2ccc(-c3ccccc3)cc2)C(=O)NC2(C#N)CC2)CC1
InChIKey: OADOPEZAMOOIHQ-QFIPXVFZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 459.55, ALogP 1.79, HBA 5, HBD 2, PSA 105.54, QED 0.66
Compound (SMILES): COc1cc2sn(CCCCN(C)Cc3ccccc3)c(=O)c2cc1OC
InChIKey: PBBJQTYFOARLEY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 386.52, ALogP 3.99, HBA 6, HBD 0, PSA 43.7, QED 0.52
Compound (SMILES): CC(C)Oc1ccc(-c2cc(C(=O)O)nc(-c3ccc(OC(C)C)cc3)c2)cc1
InChIKey: AYCCGUNUDOUHNP-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of TAMRA-Bak peptide from His6-MBP-tagged recombinant human MCl-1 (172 to 327 residues) expressed in HMS174 (DE3) cells by fluorescence polarization assay
Measurement: Ki = 28800 nM (pChEMBL 4.539999961853027)
Descriptors: MW 391.47, ALogP 5.69, HBA 4, HBD 1, PSA 68.65, QED 0.56
Compound (SMILES): CC[C@H](NC(=O)COCCCOCCCCOCCCOc1ccc(Nc2ncc(Br)c(NCCCN(C)C(=O)C3CCC3)n2)cc1)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1
InChIKey: PAVSYJSRMMUDDB-ANXVSDTMSA-N
Target: von Hippel-Lindau disease tumor suppressor/Elongin-C/Elongin-B/HIF1A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16665
Assay: Inhibition of His-tagged VHL/elongin B/elongin C (unknown origin) interaction with HIF1alpha preincubated for 10 mins followed by fluorescin labelled HIF1alpha peptide addition measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 1065.15
Compound (SMILES): COC(=O)Nc1ccc(-c2cc([C@H](Cc3cccc(F)c3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)nnc2Cl)cc1
InChIKey: IMRLHLGLSKHGFS-FRHHVXPKSA-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 measured after 10 to 120 mins by spectrophotometric method
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 633.47, ALogP 5.86, HBA 9, HBD 2, PSA 136.81, QED 0.19
Compound (SMILES): O=C(O)C[C@H](NC(=O)C1CCN(C(=O)Oc2ccccc2Cl)CC1)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: FAHSPECJKDBMQE-INIZCTEOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of Anti-Fas antibody-induced caspase-3 activity in human Jurkat E6-1 cells using Ac-DEVD-AMC substrate by fluorescence based assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 560.88, ALogP 3.71, HBA 6, HBD 2, PSA 122.24, QED 0.35
Compound (SMILES): CCC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCN(c2cccc(C)n2)CC1
InChIKey: ADAYUMKBMCKPHP-QHCPKHFHSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Reversible inhibition of human TGase 2 using Z-Glu(HMC)-Gly-OH as substrate measured at 20 secs interval over 900 secs by fluorimetric assay
Measurement: Ki = 64300 nM (pChEMBL 4.190000057220459)
Descriptors: MW 479.63, ALogP 2.46, HBA 5, HBD 2, PSA 94.64, QED 0.48
Compound (SMILES): NC(=O)c1cccc2c(NCc3c(F)cccc3C(F)(F)F)nc(N3CCc4cn[nH]c4C3)nc12
InChIKey: QGQCWYPCDVNJLU-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of recombinant human CD38 extracellular domain expressed in Pichia pastoris using NAD as substrate pretreated for 30 mins followed by substrate addition measured after 15 to 45 mins
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 485.45, ALogP 3.78, HBA 6, HBD 3, PSA 112.82, QED 0.37
Compound (SMILES): Cn1nc(-c2ccccc2)cc1Oc1nc(Cl)ncc1[N+](=O)[O-]
InChIKey: HISFFNOYNKOGAG-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human N-terminal His6-tagged Pin1 PPIase activity expressed in Escherichia coli BL21 using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide as substrate preincubated for 10 mins followed by substrate addition monitored for 90 secs by protease enzyme coupled based spectrophotometric analysis
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 331.72, ALogP 3.23, HBA 7, HBD 0, PSA 95.97, QED 0.41
Compound (SMILES): Cc1c(-c2cc(Cl)cc(Cl)c2)nn(C(C)c2ccc(C(=O)NCCC(=O)O)cc2)c1-c1ccccc1-c1ccccc1
InChIKey: FSTCVRDNRQYXRC-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor expressed in HEK293T cells assessed as inhibition of glucagon-induced cAMP accumulation after 30 mins by HTRF assay
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 598.53, ALogP 8.31, HBA 4, HBD 2, PSA 84.22, QED 0.18
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[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(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: DPWDIOOQFGSXIC-YQIYYRDPSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human GCG receptor expressed in CHO cells assessed as increase in cAMP level by TR-FRET assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 3338.78
Compound (SMILES): COc1ccc(C(=O)N2CC[C@H](NC(=O)c3ccccc3Cl)[C@@H](c3ccccc3)C2)cc1OC
InChIKey: BJBRZZQBAKRNIU-GGAORHGYSA-N
Target: Serine palmitoyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15270
Assay: Inhibition of human SPT2 transfected in Freestyle293 cells using L-serine and palmitoyl-CoA as substrate preincubated for 60 mins followed by substrate addition measured after 15 mins by mass spectrometric analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 478.98, ALogP 4.79, HBA 4, HBD 1, PSA 67.87, QED 0.55
Compound (SMILES): CC(=O)Nc1ccccc1-c1cccc2c3c([nH]c12)CCCC3
InChIKey: YIDJKPZHIUJKMK-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Displacement of ARTK(Bio)QTARK(Aoa-RADP)S from His6-tagged PARP14 MD2 (A994 to N1191 residues) (unknown origin) expressed in bacterial expression system after 30 mins by AlphaScreen assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 304.39, ALogP 4.67, HBA 1, HBD 2, PSA 44.89, QED 0.71
Compound (SMILES): COCCOc1cc(CC2CCN(CCc3ccc4c(c3)S(=O)(=O)CCO4)CC2)ccc1Br
InChIKey: KXAODPVPVSUBMT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-citalopram from human SERT expressed in HEK293 cell membranes after 60 mins by liquid scintillation counting
Measurement: Ki = 2.59 nM (pChEMBL 8.59000015258789)
Descriptors: MW 538.5, ALogP 4.14, HBA 6, HBD 0, PSA 65.07, QED 0.45
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CC(=O)NCC(=O)O)NC(=O)c2cc(OC)c3ccccc3n2)CC1
InChIKey: NSXZLZRJTFVSDW-SFHVURJKSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]2MeSADP from P2Y12 receptor in human platelets after 60 mins by TopCount scintillation counting method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 515.52, ALogP 0.23, HBA 8, HBD 3, PSA 167.47, QED 0.42
Compound (SMILES): Cc1cccc(C(NC(=O)c2cccc(C(F)(F)F)c2Cl)C23CCC(CC2)CN3C)c1
InChIKey: RQHNSPVGGKOEFK-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1 expressed in CHO cells assessed as reduction in [3H]glycine uptake pretreated for 15 mins followed by [3H]glycine addition measured after 2 hrs by Topcount method
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 450.93, ALogP 6.01, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): CN(C)CCCOc1ccc(CNc2nc3ccc(Oc4cccc(C(F)(F)F)c4)cc3s2)cc1.O=C(O)C(F)(F)F
InChIKey: PXKMQLVCXDLFDY-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 in human SH-SY5Y cells assessed as decrease in KCl-induced calcium mobilization measured after 600 secs post compound addition and 300 secs post KCl addition in presence of CaV1 blocker nifedipine by calcium 4 dye-based FLIPR assay
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 501.57, ALogP 7.05, HBA 6, HBD 1, PSA 46.62, QED 0.24
Compound (SMILES): COc1ccc(-c2cc3c(NCc4nc(O)c(O)c(C(=O)O)n4)ncnc3nc2SC)cc1
InChIKey: NGNDNIDPELUOPU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 polymerase using PPT57 DNA/Cy5-labeled PPT24 as template/primer preincubated for 10 mins followed by dNTP addition measured after 5 mins by bromophenol blue staining based phosphor imaging analysis
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 466.48, ALogP 2.93, HBA 11, HBD 4, PSA 163.47, QED 0.29
Compound (SMILES): CN(C)S(=O)(=O)Nc1ccccc1-c1cccc2c1[nH]c1ccccc12
InChIKey: MUBQPIQLGITBEH-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Displacement of ARTK(Bio)QTARK(Aoa-RADP)S from His6-tagged PARP14 MD2 (A994 to N1191 residues) (unknown origin) expressed in bacterial expression system after 30 mins by AlphaScreen assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 365.46, ALogP 4.21, HBA 2, HBD 2, PSA 65.2, QED 0.57
Compound (SMILES): CC[C@@H](C(=O)Nc1cccc(-c2cnn(C)c2)c1)N1C/C(=N/N(C)C)NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O
InChIKey: OYARBOBJSJMNPS-BWKNWUBXSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of recombinant human KLK7 using MOCAc-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 566.11, ALogP 3.63, HBA 7, HBD 2, PSA 104.09, QED 0.38
Compound (SMILES): COC(Nc1cc(Oc2c(C)cc(/C=C/C#N)cc2C)nc(Nc2ccc(C#N)cc2)n1)OC
InChIKey: NXNCGOUOEMVVQO-AATRIKPKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase using poly (A)/oligo (dT)15 as template/primer assessed as decrease in biotin-dUTP incorporation after 1 hr by ELISA
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 456.51, ALogP 5.03, HBA 9, HBD 2, PSA 125.11, QED 0.34
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)NCCc3c(C)noc3C)c2)NC(=O)N1
InChIKey: JWFOLANTFTXARN-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK2 (unknown origin) preincubated for 10 mins followed by peptide substrate and ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 531.55, ALogP 3.55, HBA 6, HBD 5, PSA 154.04, QED 0.25
Compound (SMILES): COc1ccc2cc(-c3c(C)c(-c4ccccc4C(F)(F)F)nn3C(C)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1
InChIKey: GPGNPHHMEXHDSF-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor expressed in HEK293T cells assessed as inhibition of glucagon-induced cAMP accumulation after 30 mins by HTRF assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 601.63, ALogP 7.52, HBA 5, HBD 2, PSA 93.45, QED 0.18
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2-c2cccc(F)c2)c1
InChIKey: QKDWURZWFKZKLH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin) preincubated with enzyme
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 283.26, ALogP 2.77, HBA 4, HBD 1, PSA 68.01, QED 0.8