lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)=CCC/C(C)=C/Cn1cc(C=C(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1.[Na+].[Na+].[Na+].[Na+]
InChIKey: FNVFNANSBQZIKF-BLSNBFPRSA-J
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of recombinant GGDPS (unknown origin) using FPP and [14C] IPP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by liquid scintillation counting method
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 391.3, ALogP 2.62, HBA 5, HBD 4, PSA 145.77, QED 0.39
Compound (SMILES): CCCCCc1cccc(C(=O)Nc2c(O)c3ccc(O)cc3oc2=O)c1
InChIKey: MPWMECWSEIJTHJ-UHFFFAOYSA-N
Target: Microtubule-associated protein 1 light chain 3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H492
Assay: Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3A by time-resolved FRET assay
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 367.4, ALogP 4.19, HBA 5, HBD 3, PSA 99.77, QED 0.45
Compound (SMILES): CC(C)C(C)Nc1ccnc2cc(Cl)ccc12
InChIKey: ZSBVDOWKCDSPBL-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at Gal4-fused human Nurr1 LBD expressed in HEK293T cells co-expressing firefly luciferase assessed as luciferase activity incubated for 12 to 14 hrs by hybrid reporter gene assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 248.76, ALogP 4.34, HBA 2, HBD 1, PSA 24.92, QED 0.87
Compound (SMILES): C=CC(=O)N1CCN(c2cc(C(=O)N[C@H](C)CN(C)C)nc3c2CCN(c2c(Cl)c(C)cc4[nH]ncc24)C3)C[C@@H]1CC#N
InChIKey: SRUSZDKVYRGESJ-RTWAWAEBSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated KRAS G12C mutant (unknown origin) assessed as inhibition of SOS-catalyzed nucleotide exchange preincubated for 60 mins followed by addition of human recombinant SOS protein and unlabeled GTP and measured after 60 mins by TR-FRET analysis
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 604.16, ALogP 3.28, HBA 8, HBD 2, PSA 124.49, QED 0.38
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)CC)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)C(C)C)C(C)C
InChIKey: KCECYJDPVWBZQS-NEWAEWLUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase (unknown origin) expressed in HEK293 cells assessed as reduction of A-beta40 levels using C100-FLAG as substrate incubated for 2 hrs by sandwich ELISA
Measurement: IC50 = 42.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 2019.64
Compound (SMILES): Cn1cc(-c2cnccc2Oc2ccc(NC(=O)c3cn(C)c(=O)n(-c4ccc(F)cc4)c3=O)cc2)cn1
InChIKey: APZGBFNMHMOIMU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using poly [Glu, Tyr] 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 184.8 nM (pChEMBL 6.730000019073486)
Descriptors: MW 512.5, ALogP 3.52, HBA 9, HBD 1, PSA 113.04, QED 0.37
Compound (SMILES): C[C@@H](CO[C@]1(c2ccc(Cl)cc2)c2c(F)cc(C(C)(C)O)cc2C(=O)N1Cc1ccc(Cl)cn1)C(N)=O
InChIKey: BQIHMGXSJXBAHX-KUNJGFBQSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding Assay (ELISA): The ELISA assay was performed in streptavidin coated plates which were preincubated with 200 ul per well of 1 μg ml−1 biotinylated IP3 peptide. The plates were ready to use for MDM2 binding after washing the plate with PBS.Compounds and control solutions in DMSO aliquoted in 96-well plates were pre-incubated in a final 2.5-5% (v/v) DMSO concentration at room temperature (for example 20C.) for 20 min with 190 ul aliquots of optimized concentrations of in vitro translated MDM2, before transfer of the MDM2-compound mixture to the b-IP3 streptavidin plates, and incubation at 4C. for 90 min. After washing three times with PBS to remove unbound MDM2, each well was incubated at 20C. for 1 hour with a TBS-Tween (50 mM Tris pH7.5; 150 mM NaCl; 0.05% Tween 20 nonionic detergent) buffered solution of primary mouse monoclonal anti-MDM2 antibody (Ab-5, Calbiochem, used at a 1/10000 or 1/200 dilution depending on the antibody stock solution used), then washed three times with TBS-Tween before incubation for 45 mins at 20C. with a TBS-Tween buffered solution of a goat-anti-mouse horseradish peroxidase (HRP) conjugated secondary antibody (used at 1/20000 or 1/2000 depending on the antibody stock solution). The unbound secondary antibody was removed by washing three times with TBS-Tween. The bound HRP activity was measured by enhanced chemiluminesence (ECL, Amersham Biosciences) using the oxidation of the diacylhydrazide substrate, luminol, to generate a quantifiable light signal. The percentage of MDM2 inhibition at a given concentration is calculated as the [1−(RLU detected in the compound treated sample−RLU negative DMSO control)÷(RLU of DMSO positive and negative controls)]x100 or as the (RLU detected in the compound treated sample ÷ RLU of DMSO controls)x100.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 546.43, ALogP 4.75, HBA 5, HBD 2, PSA 105.75, QED 0.42
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(Cc3cccc(F)c3F)C4(C)C)cc2)CC1
InChIKey: VDWUFEKTWXEZTN-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human TRKA (436 to 790 residues) expressed in baculovirus infected Sf21 cells using TK as substrate in presence of ATP measured after 30 mins by HTRF assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 480.56, ALogP 3.94, HBA 5, HBD 2, PSA 67.5, QED 0.58
Compound (SMILES): CCCNc1nc(Nc2ccc(OC(F)(F)F)cc2)nc(-c2ccc(OC)cc2)n1
InChIKey: YLUCURSPJMXWMR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as increase in Ach-induced current at -90 mV membrane potential by two electrode voltage-clamp assay
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 419.41, ALogP 5.01, HBA 7, HBD 2, PSA 81.19, QED 0.53
Compound (SMILES): CC(C)[C@H](NC(=O)CCSc1ccc(-c2cccc(S(N)(=O)=O)c2)cc1)C(=O)O
InChIKey: GNBSPSYLPDOGKE-IBGZPJMESA-N
Target: Syntenin-1/Syndecan-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34741
Assay: Inhibition of recombinant human full-length GST-tagged syntenin-1/Syndecan-2 complex interaction expressed in Escherichia coli ER2566 measured after 16 hrs by HTRF assay
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 436.56, ALogP 2.71, HBA 5, HBD 3, PSA 126.56, QED 0.52
Compound (SMILES): CCOc1nnc2c(Oc3ccc(NS(=O)(=O)c4cc(Cl)ccc4OC)cc3)nc3ccccc3n12
InChIKey: KPUJFDGYIXCVPI-UHFFFAOYSA-N
Target: Urea transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62668
Assay: Inhibition of rat UT-A1 expressed in MDCK cells incubated for 15 mins by fluorescence plate reader assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 525.97, ALogP 4.93, HBA 9, HBD 1, PSA 116.94, QED 0.3
Compound (SMILES): CCOC(=O)c1cnc2c(NC(=O)NCc3ccc(S(N)(=O)=O)cc3)cnn2c1C
InChIKey: HVBAWGHCQIJWMH-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of recombinant human carbonic anhydrase 5A by stopped-flow CO2 hydration assay
Measurement: Ki = 90.6 nM (pChEMBL 7.039999961853027)
Descriptors: MW 432.46, ALogP 1.18, HBA 8, HBD 3, PSA 157.78, QED 0.49
Compound (SMILES): Cc1cc(NC(=O)Oc2ccccc2)ccc1-c1cnc(N)c(C(=O)NC(C)C)c1
InChIKey: HZRVZTYGGHKYBH-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of human His-tagged PERK expressed in Escherichia coli assessed as eIF2alpha phosphorylation by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 404.47, ALogP 4.39, HBA 5, HBD 3, PSA 106.34, QED 0.58
Compound (SMILES): Oc1cccc(CN(CCOCCN2CCCCC2)CC2(c3ccccc3F)CCCC2)c1Cl
InChIKey: XDMDWIFWLSEHHG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to recombinant His-tagged ERalpha LBD (307 to 554 residue) (unknown origin) expressed in Escherichia coli preincubated for 15 mins followed by ligand addition and measured after 1 hr by fluorescent polarization assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 489.08, ALogP 6, HBA 4, HBD 1, PSA 35.94, QED 0.39
Compound (SMILES): CNCc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(-c3ccoc3)cc2)cc1
InChIKey: DWLNIKROQOYAQD-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition Dengue serotype-2 NS3B/NS3 protease using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 454.57, ALogP 5.17, HBA 6, HBD 2, PSA 72.21, QED 0.38
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(CCN3CCCc4ccccc43)cc2)cc1
InChIKey: FKDDHKBJSHWGJM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labelled RORgammat (unknown origin) assessed as biotinylated SRC recruitment measured after 1 hr by dual FRET assay
Measurement: EC50 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 462.62, ALogP 4.66, HBA 4, HBD 1, PSA 66.48, QED 0.53
Compound (SMILES): CCNC(=O)c1cc(Cc2cccc3[nH]ccc23)nc(-c2cn(C)nn2)c1
InChIKey: MMMRGZLSUKMQOD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD1 Y97A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 360.42, ALogP 2.7, HBA 5, HBD 2, PSA 88.49, QED 0.57
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H](C(F)(F)F)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(C(N)=O)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC1=O
InChIKey: FENRDXNNEXLLLB-NZGSBNGHSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of human recombinant NNMT using nicotinamide and SAM as substrate assessed as reduction in 1-methyl-nicotinamide formation incubated for 22 to 24 hrs by RapidFire Mass spectroscopy
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 1160.33
Compound (SMILES): O=C(NCC1CCNCC1)c1cc2ccc(-c3ccc(N4CCCCC4)cc3)cc2[nH]1
InChIKey: GYAFIGZGBJEFEB-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of Zika virus recombinant NS2B (47 to 95 residues)/NS3 (1 to 177 residues) protease expressed in Escherichia coli BL21 using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins by fluorescence-based biochemical assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 416.57, ALogP 4.55, HBA 3, HBD 3, PSA 60.16, QED 0.57
Compound (SMILES): Cc1cc(COC2CN(C(=O)[C@H]3C[C@]4(COC(=O)N4)C3)C2)ccc1Cl
InChIKey: NOHCMYGUXYDMPV-QGGXVJLZSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human His-tagged MAGL assessed as formation of arachidonic acid using 2-acylglycerol incubated for 10 mins by mass spectrometry
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 364.83, ALogP 2.26, HBA 4, HBD 1, PSA 67.87, QED 0.89
Compound (SMILES): O=C(N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCc1ccccc1)B(O)O)c1cnccn1
InChIKey: XQCVLFKVFQVTPX-IRLDBZIGSA-N
Target: Lon protease homolog, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P36776
Assay: Inhibition of LONP1 (unknown origin) using QXL520-YRGITCSGRQK(5-FAM)-NH2 peptide as substrate incubated for 50 mins in presence of ATP by HTRF assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 446.32
Compound (SMILES): O=C1NC(=O)C(CC(=O)N2CCN(c3ccccc3)CC2)N1
InChIKey: CKSGWIJTHQNJFA-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 assessed as cleavage of fluorescent substrate using FAM-TBIS-1 by biochemical assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 302.33, ALogP -0.07, HBA 4, HBD 2, PSA 81.75, QED 0.77
Compound (SMILES): CNc1nccc2c(Br)cc3cc(C(=O)[O-])ccc3c12.[Na+]
InChIKey: KRHIOCIKDYDRAO-UHFFFAOYSA-M
Target: Homeodomain-interacting protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X6
Assay: Inhibition of HIPK2 (unknown origin) using Ser/Thr 09 as substrate incubated for 60 mins in presence of ATP by Z'-Lyte assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 331.17, ALogP 3.89, HBA 3, HBD 2, PSA 62.22, QED 0.7
Compound (SMILES): CC(C)[C@@H]1CNC(=N)N1C[C@@H]1CCCN1[C@@H](CC1CCCCC1)N1C[C@@H](C(C)C)N(CC23CC4CC(CC(C4)C2)C3)C1=N
InChIKey: ACHNGGZJHZFEDD-OZKQTGAYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse melanocortin receptor 1 expressed in HEK293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 593.95, ALogP 6.41, HBA 3, HBD 3, PSA 72.69, QED 0.27
Compound (SMILES): CC(C)C(=O)N1CCN(c2cc(N3CCCCC3C)c(F)cc2[N+](=O)[O-])CC1
InChIKey: PWQVJYBPEORIEO-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Inverse agonist activity at human GPR174 expressed in cells assessed as inhibition of CRE-luc reporter activity by measuring decrease in Gs-protein signalling activity
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 392.48, ALogP 3.42, HBA 5, HBD 0, PSA 69.93, QED 0.58
Compound (SMILES): Fc1cc(OCc2cccc(-c3nnn[nH]3)c2)ccc1C(F)(F)F
InChIKey: JXWVIBFKOADNNR-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 338.26, ALogP 3.6, HBA 4, HBD 1, PSA 63.69, QED 0.74
Compound (SMILES): C[C@H]1CN(C(=O)CCC2(C3CC3)NC(=O)NC2=O)CCN1c1cccc(Cl)c1
InChIKey: IABWDXKLHPEEBX-SZQRVLIRSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 assessed as cleavage of fluorescent substrate using FAM-TBIS-1 by biochemical assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 404.9, ALogP 2.15, HBA 4, HBD 2, PSA 81.75, QED 0.74
Compound (SMILES): CN(C)CCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(C(N)=O)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H]2CCCN2C1=O
InChIKey: IWBGAPDBWGYOFU-XKIFMCPMSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of human recombinant NNMT using nicotinamide and SAM as substrate assessed as reduction in 1-methyl-nicotinamide formation incubated for 22 to 24 hrs by RapidFire Mass spectroscopy
Measurement: IC50 = 648 nM (pChEMBL 6.190000057220459)
Descriptors: MW 1184.43
Compound (SMILES): Cc1[nH]c(C(=O)NC(C)c2cn[nH]c2)c(C)c1Cc1ccc(C(F)(F)F)nc1
InChIKey: VUOKDJNWNZNFLB-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH expressed in Escherichia coli BL21-DE3 using L-dihydroorotate as substrate by steady-state DCIP method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.4, ALogP 3.85, HBA 3, HBD 3, PSA 86.46, QED 0.62
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccc(-c2cn(-c3ccccc3)nn2)cc1
InChIKey: MLDLEWVHWAYPBQ-ZHZULCJRSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human His-tagged VEGFR2 expressed in Baculovirus expression system using ADP-Glo as substrate measured after 30 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 93110 nM (pChEMBL 4.03000020980835)
Descriptors: MW 364.41, ALogP 4.43, HBA 4, HBD 1, PSA 59.81, QED 0.55
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OC3CN(CCCO)C3)cc2F)N1CC(F)(F)CO
InChIKey: UFHQYKIUIAUWCB-AKJBCIBTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 521.56, ALogP 3.86, HBA 5, HBD 3, PSA 71.96, QED 0.37
Compound (SMILES): COc1ccc(CN2CCN(C(=O)/C=C/c3ccc(O)c(OC)c3)CC2)cc1
InChIKey: BOEIPNXNSLZWSF-UXBLZVDNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by Ellman's method
Measurement: IC50 = 16390 nM (pChEMBL 4.789999961853027)
Descriptors: MW 382.46, ALogP 2.77, HBA 5, HBD 1, PSA 62.24, QED 0.78
Compound (SMILES): COc1cc(F)ccc1-c1ncnc(Nc2cccc(CS(C)(=O)=NC(=O)COCCOCCOCC(=O)NCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c2)n1
InChIKey: AIYUXSKIUKFZIR-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T (unknown origin) using YSPTSPSYSPTSPSYSPTSPKKK or histone H1 as substrate incubated for 2 hrs in presence of [gamma-33P]ATP by radioactive filter binding assay
Measurement: IC50 = 14.94 nM (pChEMBL 7.829999923706055)
Descriptors: MW 889.92, ALogP 2.23, HBA 16, HBD 4, PSA 258.8, QED 0.07
Compound (SMILES): Cc1nc([C@@H](CN)NC(=O)C(=O)Nc2ccc(Cl)cc2)sc1CO
InChIKey: OUMLCVAKPHFHFF-LLVKDONJSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of gp120 in HIV-1 subtype B #11578 harboring pseudotyped Env pWEAUd15.410.5017 infected in human TZM-bl cells assessed as reduction in viral infection pretreated for 30 mins before viral infection and measured after 3 days by luciferase based single cycle infection assay
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 368.85, ALogP 1.35, HBA 6, HBD 4, PSA 117.34, QED 0.59
Compound (SMILES): COc1cc(F)c(C2CC(C(C)(C)C)=NN2c2ccc(C(=O)O)cc2)cc1F
InChIKey: FYCUJMRKIRMCLI-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of recombinant full length GST-tagged PDE5A1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using TAMRA-cGMP as substrate incubated for 1.5 hrs by IMAP-FP assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 388.41, ALogP 5.03, HBA 4, HBD 1, PSA 62.13, QED 0.8
Compound (SMILES): CNC(=O)c1cc(C(=O)NCCc2cnn(C)c2)cc2c1OC[C@H]2c1ccccc1
InChIKey: SAGHZUFIERAQOB-FQEVSTJZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 404.47, ALogP 2.28, HBA 5, HBD 2, PSA 85.25, QED 0.66
Compound (SMILES): COc1ccc(-c2cc3cc(C(=O)O)c(=O)oc3cc2O)cc1
InChIKey: HATVSSJNVYMOKP-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 receptor expressed in HT-29 cells assessed as dynamic mass redistribution response by DMR assay
Measurement: EC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 312.28, ALogP 2.87, HBA 5, HBD 2, PSA 96.97, QED 0.72
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: MZKBATMSEGBSAF-USSRGBPDSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I] [NIe75,Tyr77]Pyr-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cells incubated for 1 hr by gamma counting analysis
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 1577.86
Compound (SMILES): N#Cc1ccc2c(c1)CCCCN2Cc1ccc(C(=O)NO)cc1
InChIKey: BCEXHGZSELIQJR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Ac-GAK(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence-based assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 321.38, ALogP 3.02, HBA 4, HBD 2, PSA 76.36, QED 0.67
Compound (SMILES): Cc1cc2nc3n(c(=O)c2cc1NC(=O)c1cc2cc(F)ccc2[nH]1)CCC3
InChIKey: XJPSIHQTVULAQO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 376.39, ALogP 3.52, HBA 4, HBD 2, PSA 79.78, QED 0.56
Compound (SMILES): COc1cc2c(cc1OC)CN(CCNC(=O)c1ccc(C)c(Nc3nccc(-c4ccco4)n3)c1)CC2
InChIKey: NSYBFCBVMIYRAL-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity at 5 uM by measuring adriamycin IC50 after 48 hrs by MTT assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 513.6, ALogP 4.59, HBA 8, HBD 2, PSA 101.75, QED 0.34
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCCNC(=O)c3cc(cc(c3)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](c3ccccc3)C(=O)N2)C(=O)NC[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)N2CCC[C@@H]2C(=O)N2CCCC[C@@H]2C(=O)N[C@@H](CCCCN)C(N)=O)[C@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC1=O
InChIKey: ZDCRGYOGKAYHMB-HFDRRLRPSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of His6-tagged KRas G12V mutant (unknown origin) expressed in Escherichia coli BL21(DE3) cells assessed as reduction in Ras/GST-fused Raf RBD interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 2185.48
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)c(C(=O)N2CCSCC2)c1)[C@@H]1CCCN1c1nc(Nc2cc(F)cc(F)c2)ncc1Cl
InChIKey: XCRKAAJDBZMKHE-SANMLTNESA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TRKA assessed as decreased enzymatic reactions measured after 1 hr by mobility shift assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 644.15, ALogP 4.78, HBA 9, HBD 2, PSA 102.93, QED 0.38
Compound (SMILES): Cc1ccsc1-c1nc(CNc2ccc(C(=O)NO)cc2)n(-c2ccccc2)n1
InChIKey: KTTQJBWGVWPYMZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human HDAC6 expressed in baculovirus infected Sf9 cells using Z-(Ac)-Lys-AMC as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 30.68 nM (pChEMBL 7.510000228881836)
Descriptors: MW 405.48, ALogP 4.04, HBA 7, HBD 3, PSA 92.07, QED 0.33
Compound (SMILES): O=C1CC2(CC2)CN1c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIKey: UWOLLTNLUAOGPM-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G-401 cells assessed as reduction in H3K27 trimethylation incubated for 48 hrs by HTRF assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 394.41, ALogP 2.33, HBA 7, HBD 1, PSA 84.65, QED 0.73
Compound (SMILES): Fc1ccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3nccs3)nc2c1F
InChIKey: AWRYUTPYSORJOG-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of casein kinase 1delta (unknown origin)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 469.48, ALogP 2.88, HBA 10, HBD 2, PSA 109.67, QED 0.4
Compound (SMILES): O=C(NC[C@@H](O)CO)c1cccc2c1CCN2c1cc(Cc2cc(F)c(F)c(F)c2)ccn1
InChIKey: QTABLRJQUMEWEX-MRXNPFEDSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 457.45, ALogP 2.87, HBA 5, HBD 3, PSA 85.69, QED 0.48
Compound (SMILES): CCC(=O)N(CC)c1cc(-c2ccc(N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)nc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
InChIKey: RERIIBOQUJUPDM-UHFFFAOYSA-N
Target: Proline-rich acidic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NZ9
Assay: Inhibition of PRAP1 (unknown origin) by HT universal chemiluminescent assay
Measurement: IC50 = 13.56 nM (pChEMBL 7.869999885559082)
Descriptors: MW 810.93, ALogP 5.98, HBA 8, HBD 3, PSA 164.46, QED 0.14
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)Nc2ccc(Oc3nc4ccccc4n4c(C)nnc34)cc2)c1
InChIKey: FJTLZBKOYKVHAS-UHFFFAOYSA-N
Target: Urea transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62668
Assay: Inhibition of rat UT-A1 expressed in MDCK cells incubated for 15 mins by fluorescence plate reader assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 459.53, ALogP 4.8, HBA 7, HBD 1, PSA 98.48, QED 0.41
Compound (SMILES): CC(CC1(C)NC(=O)NC1=O)C(=O)N1CCN(c2cc(Cl)cc(Cl)c2)CC1
InChIKey: KTSVBNSBXWVDTE-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHI8
Assay: Inhibition of human recombinant ADAMTS-1 (AA253 to 734) assessed as cleavage of fluorescent substrate using 5(6)-fluorescein-NH-AELQGRPISIAK-5(6)-TAMRA as substrate incubated for 120 mins by biochemical assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 413.31, ALogP 2.27, HBA 4, HBD 2, PSA 81.75, QED 0.74
Compound (SMILES): CCS(=O)(=O)c1ccc([C@@H](CC(=O)NC)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIKey: FQOWZQYVIFDJJK-QGZVFWFLSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORC2 assessed as inhibition of SRC1-derived coactivator peptide by TR-FRET assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 540.48, ALogP 3.65, HBA 5, HBD 3, PSA 112.57, QED 0.44
Compound (SMILES): CC(C)(C)c1cc(CNC(=O)Cc2cccc(F)c2F)n(-c2cccc(Cl)c2)n1
InChIKey: XJXACDJUWHGPQB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced TRPV1 activation by FLIPR method
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 417.89, ALogP 4.96, HBA 3, HBD 1, PSA 46.92, QED 0.64
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(c(OC)c3)OCC(O)C(O)COc3cccc2c3)cc1OC
InChIKey: PBDSFPLSNACCRE-QQIJZFFGSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP51 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by fluorescence polarisation competition binding assay
Measurement: Kd = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 761.91, ALogP 6.18, HBA 11, HBD 2, PSA 142.45, QED 0.25
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(NC(CO)c4ccc(F)c(F)c4)n3)cc12
InChIKey: OALWIWNIHIFNID-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) incubated for 2 hrs in presence of ATP by FRET based LANCE assay
Measurement: IC50 = 27.29 nM (pChEMBL 7.559999942779541)
Descriptors: MW 381.39, ALogP 3.75, HBA 5, HBD 3, PSA 86.72, QED 0.49
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCN2CCCCCC2)CC(=O)O)nn1C1CCCC1.Cl
InChIKey: NRTHDBXOXIGPBR-BDQAORGHSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 40 mins by TR-FRET assay
Measurement: EC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 512.65, ALogP 4.52, HBA 7, HBD 2, PSA 105.92, QED 0.46
Compound (SMILES): COc1cc(-n2nnc(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c2C)c(OC)cc1Br
InChIKey: ACHYQRJTXWSXNR-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Displacement of BODIPY FL vindoline from GST-tagged human PXR LBD incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 494.41, ALogP 4.49, HBA 7, HBD 0, PSA 83.31, QED 0.52
Compound (SMILES): CC(=O)NC(C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ccc(S(C)(=O)=O)cc1
InChIKey: ODJIXKMFLJOGDA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORC2 assessed as inhibition of SRC1-derived coactivator peptide by TR-FRET assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 512.43, ALogP 3.22, HBA 5, HBD 3, PSA 112.57, QED 0.51
Compound (SMILES): COc1cc(OC)c(F)c(N2Cc3cnc4c(c3N(C)C2=O)CC(=O)N4)c1F
InChIKey: YPQHVWLVVJREBV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Enzymatic Assay: The inhibitor potency of the exemplified compounds was measured in an enzyme assay that measures peptide phosphorylation using FRET measurements to detect product formation. Inhibitors were serially diluted in DMSO and a volume of 0.5 μL was transferred to the wells of a 384-well plate. For FGFR3, a 10 μL volume of FGFR3 enzyme (Millipore) diluted in assay buffer (50 mM HEPES, 10 mM MgCl2, 1 mM EGTA, 0.01% Tween-20, 5 mM DTT, pH 7.5) was added to the plate and pre-incubated for 5-10 minutes. Appropriate controls (enzyme blank and enzyme with no inhibitor) were included on the plate. The assay was initiated by the addition of a 10 μL solution containing biotinylated EQEDEPEGDYFEWLE peptide substrate (SEQ ID NO: 1) and ATP (final concentrations of 500 nM and 140 μM respectively) in assay buffer to the wells. The plate was incubated at 25° C. for 1 hr. The reactions were ended with the addition of 10 μL/well of quench solution (50 mM Tris, 150 mM NaCl, 0.5 mg/mL BSA, pH 7.8; 30 mM EDTA with Perkin Elmer Lance Reagents at 3.75 nM Eu-antibody PY20 and 180 nM APC-Streptavidin). The plate was allowed to equilibrate for 1 hr before scanning the wells on a PheraStar plate reader (BMG Labtech).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 390.35, ALogP 2.45, HBA 5, HBD 1, PSA 84, QED 0.87
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(NC3CN(CCCO)C3)cc2F)N1CC(F)(F)CO
InChIKey: AYCWTDSLBFPQCB-AKJBCIBTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 520.57, ALogP 3.89, HBA 5, HBD 4, PSA 74.76, QED 0.32
Compound (SMILES): O=C(OCN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1Cl
InChIKey: SVFQFTUMOZPJGL-UHFFFAOYSA-N
Target: Rhomboid protease GlpG (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P09391
Assay: Inhibition of GlpG in Escherichia coli BL21 assessed as inhibition of FP-Rh labeling treated with compound for 30 mins prior to FP-Rh addition by competitive ABPP based analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 351.77, ALogP 2.3, HBA 5, HBD 0, PSA 80.75, QED 0.79
Compound (SMILES): COc1cc(NC(=O)[C@H](N)CC(C)C)ccc1-c1ccnc(Cl)c1
InChIKey: DOWKLUIIPSCWNL-OAHLLOKOSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of recombinant GST-Xa-tagged human AAK1 (30 to 330 residues) using 5-FAM-labelled Alla-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 347.85, ALogP 3.72, HBA 4, HBD 2, PSA 77.24, QED 0.78
Compound (SMILES): CC[C@@H]1C[C@H]1Nc1ncc2c(C3CCN(C(=O)c4cc(C)nc(C)c4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: RCQLJPMEVONOSW-ZCIWVVNKSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin)
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 516.69, ALogP 5.15, HBA 7, HBD 2, PSA 96.17, QED 0.47
Compound (SMILES): CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2C[C@@H](OCCCCOCc3ccccc3)CN2)c1O
InChIKey: KRHWCJYTVWDZJO-LEWJYISDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293 cell membranes measured after 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 7.24 nM (pChEMBL 8.140000343322754)
Descriptors: MW 491.03, ALogP 4.09, HBA 6, HBD 3, PSA 89.05, QED 0.37
Compound (SMILES): CO[C@H]1CC[C@H](Nc2ncc(C(N)=O)c(N[C@@H]3CCC[C@](C)(O)C3)n2)CC1
InChIKey: IJHHRFMZVCRTJP-FORMXFIPSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) assessed as reduction in phosphorylated ULight-labeled 4EBP1 peptide measured after 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 377.49, ALogP 2.05, HBA 7, HBD 4, PSA 122.39, QED 0.6
Compound (SMILES): Cc1coc(-c2cn([C@@H]3O[C@H](COc4ccc5ccc(N6CCC6)nc5c4)[C@@H](O)[C@@H]3F)c3ncnc(N)c23)n1
InChIKey: LSEFEXOHUPJOTB-HTCVQUQYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using 3' biotinylated RNA (UCUGGACUAAA) and 3H-SAM as a substrate preincubated for 5 mins followed by substrate addition incubated for 30 mins by scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 531.55, ALogP 3.41, HBA 11, HBD 2, PSA 137.58, QED 0.34
Compound (SMILES): C/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2cc(OC(=O)CCC(=O)O)cc(C)c2O1)CCC=C(CO)CO
InChIKey: DVRUOAVGSNCOLY-BZWLWALNSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LOX expressed in Escherichia coli BL21 (DE3) cells preincubated for 10 mins followed by arachidonic acid addition and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 528.69, ALogP 5.99, HBA 6, HBD 3, PSA 113.29, QED 0.15
Compound (SMILES): O=C(CCCCCCCCCCCCCCC(=O)NCCCCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43)NCCCCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIKey: GRBNASMXJRDFTF-GPQRCDDOSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at human glycine receptor subunit alpha-1 expressed in human tsA201 cells assessed as reduction in glycine-induced response incubated for 30 mins by fluorescence-based FLIPR membrane potential blue assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 1147.52
Compound (SMILES): CC(C)(CCc1cccc(Cl)c1)NCC(O)c1ccc(O)c2[nH]c(=O)ccc12.Cl
InChIKey: KSKPGNJBEBKKRR-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoreceptor overexpressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 10.47 nM (pChEMBL 7.980000019073486)
Descriptors: MW 400.91, ALogP 3.92, HBA 4, HBD 4, PSA 85.35, QED 0.48
Compound (SMILES): Cc1c(Cc2cccc3ccncc23)c[nH]c1C(=O)NC1CC1
InChIKey: GBEOOHGAWJNVBL-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH expressed in Escherichia coli BL21-DE3 using L-dihydroorotate as substrate by steady-state DCIP method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.38, ALogP 3.35, HBA 2, HBD 2, PSA 57.78, QED 0.78
Compound (SMILES): COc1cc2ncnc(Oc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c2cc1OC
InChIKey: VRKCCBOVUKMTIE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of TNNI3K (unknown origin)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 484.43, ALogP 6.1, HBA 6, HBD 2, PSA 94.6, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)N/N=C\c3ccc(F)cc3)cc2-c2cccs2)cc1
InChIKey: OJWKGZPEBANNPS-CFRMEGHHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 5541.7 nM (pChEMBL 5.260000228881836)
Descriptors: MW 469.52, ALogP 3.15, HBA 7, HBD 2, PSA 119.44, QED 0.33
Compound (SMILES): CCCCC(c1nc2ccccc2c(=O)n1CCOC)N1C[C@@H](C)N[C@@H](C)C1
InChIKey: NXRBKYJAIZTOFD-XEWABKELSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Displacement of [3H]-gabapentin from human Cav alpha2delta1 expressed in CHO-K1 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 386.54, ALogP 2.96, HBA 6, HBD 1, PSA 59.39, QED 0.76
Compound (SMILES): CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3ccc(F)c(F)c3)c2)cnc1N
InChIKey: AQBPBCWVAXDEAL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using phosphatidylinositol as substrate incubated for 30 to 60 mins in presence of ATP by TR-FRET based Adapta assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 453.86, ALogP 2.82, HBA 6, HBD 3, PSA 127.07, QED 0.54
Compound (SMILES): O=C(O)c1cc(COc2ccc(C(F)(F)F)cc2Cl)cc(-c2ccccc2)c1
InChIKey: WYSUPNWATDOQCJ-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 406.79, ALogP 6.3, HBA 2, HBD 1, PSA 46.53, QED 0.54
Compound (SMILES): O=C1C(Cc2ccc(C(F)(F)F)cc2)C(c2ccccc2)=NN1c1ccccc1
InChIKey: LIFMPZPSCUAVEA-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of CES2 in human liver microsomes assessed as reduction in substrate hydrolysis using fluorescein diacetate as substrate preincubated for 3 mins followed by substrate addition and measured after 20 mins by fluorescence analysis
Measurement: IC50 = 17010 nM (pChEMBL 4.769999980926514)
Descriptors: MW 394.4, ALogP 5.32, HBA 2, HBD 0, PSA 32.67, QED 0.59
Compound (SMILES): Cc1c(-c2ccc(S(N)(=O)=O)cc2)c(C(=O)CC2CC2)n(C)c1-c1ccc(Cl)cc1
InChIKey: MUCQIHPPMKTGJF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human alpha7 nAChR in human IMR-32 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 442.97, ALogP 4.95, HBA 4, HBD 1, PSA 82.16, QED 0.55
Compound (SMILES): O=S(=O)(Nc1cc(C(F)(F)F)ccc1Cl)c1cccc2cccnc12
InChIKey: BGSLYCUFUUYMEC-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of recombinant human PHD2 (181 to 426 residues) using DLDLEMLAPYIPMDDDFQL peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by Q-TOF mass spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.78, ALogP 4.71, HBA 3, HBD 1, PSA 59.06, QED 0.71
Compound (SMILES): Cc1n[nH]c(C)c1S(=O)(=O)N1[C@@H]2CC[C@H]1C[C@@H](Oc1ccc(C(F)(F)F)cc1)C2
InChIKey: BHMNWGVLXVTWPG-QLPKVWCKSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human NAAA expressed in HEK293 cells using PAMCA as fluorogenic substrate preincubated for 30 mins followed by substrate addition and measured after 50 mins by fluorescence assay
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 429.46, ALogP 3.81, HBA 4, HBD 1, PSA 75.29, QED 0.8
Compound (SMILES): Cc1cccc(CNCCOc2cccc3c2ccn3Cc2ccccc2)c1
InChIKey: FIOBTXCHUKCEGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in CHO-K1 membrane incubated for 60 mins by solid scintillation counting analysis
Measurement: Ki = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 370.5, ALogP 5.17, HBA 3, HBD 1, PSA 26.19, QED 0.43
Compound (SMILES): CC(C)(C)NC(=O)C1(N2CCCC2=O)C(=O)Nc2ccc([N+](=O)[O-])cc21
InChIKey: SYZWJJFNKUFZDM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as a substrate measured for 125 secs by DNTB reagent based Ellman's method
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 360.37, ALogP 1.28, HBA 5, HBD 2, PSA 121.65, QED 0.48
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)c(F)c2)nc2c1CSCC2
InChIKey: IBHJQWPUYLXDST-UHFFFAOYSA-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 assessed as reduction in biotin-dUTP incorporation into protein incubated for 1 hrs by ELISA
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 431.5, ALogP 5.3, HBA 7, HBD 1, PSA 94.62, QED 0.6
Compound (SMILES): CCN(CCCOc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)c(O)c1)Cc1ccc(N(C)C)cc1
InChIKey: JUAMMZGBBGJIKS-XDHOZWIPSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-induced amyloid beta (1 to 42) (unknown origin) aggregation by T-fluorescence assay relative to control
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 501.67, ALogP 5.71, HBA 6, HBD 1, PSA 56.25, QED 0.18
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3ccc(C(=O)NCCC(=O)O)cc3s2)c(Cl)c1Cl
InChIKey: MOSDWLNSTVBDPJ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in relaxation of supercoiled pNO1 DNA measured after 30 mins by fluorescence assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 441.3, ALogP 3.7, HBA 5, HBD 4, PSA 124.18, QED 0.46
Compound (SMILES): COc1ccc(CCCCCC(=O)N[C@H]2C[C@@H](N=C=S)C2)cc1
InChIKey: XLNLNPAUJYXCPS-IYBDPMFKSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of human NAAA using N-(4-methyl coumarin)-palmitamide as fluorogenic substrate preincubated for 90 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 332.47, ALogP 3.55, HBA 4, HBD 1, PSA 50.69, QED 0.43
Compound (SMILES): CC1(C)c2[nH]nc(NC(=O)c3ccc4ncccc4c3)c2CN1Cc1cc(F)cc(F)c1
InChIKey: DEBYKTQMFZDTSV-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human TRKA (436 to 790 residues) expressed in baculovirus infected Sf21 cells using TK as substrate in presence of ATP measured after 30 mins by HTRF assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 433.46, ALogP 4.74, HBA 4, HBD 2, PSA 73.91, QED 0.49
Compound (SMILES): COc1ccc(-c2ccc3c(Nc4ccnc(-c5cc(F)ccc5F)c4)ccnc3c2)cc1
InChIKey: NPBRDPDGKBGKSL-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human TGFbeta receptor 1 in human HEK293 cells preincubated for 24 hrs followed by addition of TGFbeta1 and measured after 24 hrs by luciferase based assay
Measurement: IC50 = 21.93 nM (pChEMBL 7.659999847412109)
Descriptors: MW 439.47, ALogP 6.99, HBA 4, HBD 1, PSA 47.04, QED 0.32
Compound (SMILES): NC(=O)c1cccc2c1CCN2c1cc(Sc2cccc(C(F)(F)F)c2)ccn1
InChIKey: LMUSYXBTACBOMA-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 415.44, ALogP 5.04, HBA 4, HBD 1, PSA 59.22, QED 0.65
Compound (SMILES): COc1ccc(-n2ncc3c2C=C2CCC[C@H]([C@@H](O)c4cc(F)c(F)c(OC)c4)C2C3)cc1
InChIKey: QAGAGBQKNPFAEQ-ZYOOMIPPSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfected with CCL2-promoter luciferase plasmid construct assessed as reduction in IL-1 beta induced inflammation by luciferase reporter gene assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 452.5, ALogP 5.26, HBA 5, HBD 1, PSA 56.51, QED 0.57
Compound (SMILES): Cc1cc(OCc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)nc(N2CCN(c3ccc(F)cc3)CC2)n1
InChIKey: SXWAEKQQXUUNDG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 measured by stopped flow CO2 hydrase assay
Measurement: Ki = 3254 nM (pChEMBL 5.489999771118164)
Descriptors: MW 524.58, ALogP 2.06, HBA 10, HBD 1, PSA 132.36, QED 0.39
Compound (SMILES): COc1nn(C)cc1C(=O)Nc1cccc(-c2nncn2C(C)C(F)(F)F)n1
InChIKey: VOAVBNDXAXMDDN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin) using myelin basic protein as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 395.35, ALogP 2.46, HBA 8, HBD 1, PSA 99.75, QED 0.71
Compound (SMILES): CC(C)(O)c1cccc(-n2cc(F)c3cnc(Nc4ccc(N5C[C@@H]6C[C@H]5CN6)cc4)nc32)n1
InChIKey: NMIWWLZKGDETAG-WMZOPIPTSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 incubated for 40 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 459.53, ALogP 3.48, HBA 8, HBD 3, PSA 91.13, QED 0.42