lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)N1CCC(Cn2nc(-c3cnn(C)c3)c3c(N)ncnc32)CC1
InChIKey: COASNXSYXRRKJC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 catalytic domain expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition measured after 30 mins by HTRF assay
Measurement: IC50 = 197.2 nM (pChEMBL 6.710000038146973)
Descriptors: MW 366.43, ALogP 1.23, HBA 8, HBD 1, PSA 107.75, QED 0.7
Compound (SMILES): CC(C)c1nnc(C(F)(F)F)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1cccs1
InChIKey: OERDCIDBAUBFBJ-WOZUAGRISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of RANTES-induced calcium flux preincubated for 10 mins followed by RANTES addition by fluo-4AM-based fluorescence assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 573.68, ALogP 6.72, HBA 6, HBD 1, PSA 63.05, QED 0.36
Compound (SMILES): CC(Cc1ccc(-c2cnc(N)nc2)cc1)c1nc2cc(C#N)ccc2n1Cc1ccccc1Cl
InChIKey: CLMXPTXFRHPNCQ-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in A23187-stimulated human neutrophils assessed as reduction in 5-LO product formation preincubated for 15 mins followed by A23187 and arachidonic acid addition and measured after 10 mins by UV based RP-HPLC analysis
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 478.99, ALogP 6, HBA 6, HBD 1, PSA 93.41, QED 0.32
Compound (SMILES): Fc1cccc(C[n+]2cccc(Cn3c4ccccc4c4ccccc43)c2)c1.[Br-]
InChIKey: WPQJXMXPOWMJRC-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by Ellman's method
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 367.45, ALogP 5.32, HBA 1, HBD 0, PSA 8.81, QED 0.38
Compound (SMILES): CC(C)CCN(C(=O)CCl)c1cc(C(=O)NCc2cccc([N+](=O)[O-])c2)cc(C(F)(F)F)c1
InChIKey: UGFIPIXTQKVDIU-UHFFFAOYSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of NNMT in human 786-O cell lysate using d4-nicotinamide as substrate pretreated for 1 hr at 3 mins post 10 uM SAM addition followed by substrate addition measured after 15 to 30 mins by LC-MS analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 485.89, ALogP 5.16, HBA 4, HBD 1, PSA 92.55, QED 0.3
Compound (SMILES): Cc1ccc(-n2nc(COC(=O)COc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3)cc2-c2ccc(Cl)c(Cl)c2)cc1
InChIKey: FPPHUFDYVUEOLY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) using arachidonic acid as substrate pretreated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 27890 nM (pChEMBL 4.550000190734863)
Descriptors: MW 627.48, ALogP 7.76, HBA 8, HBD 1, PSA 103.79, QED 0.17
Compound (SMILES): CC(=O)N1N=C(NC2=NC(=O)/C(=C/c3ccc([N+](=O)[O-])cc3)S2)SC1(C)c1ccccc1
InChIKey: SXJZEGKNTKKKFM-ATVHPVEESA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of MT-stimulated EG5 ATPase activity (unknown origin) by pyruvate kinase/lactate dehydrogenase enzyme coupled photometric assay
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 467.53, ALogP 3.89, HBA 8, HBD 1, PSA 117.27, QED 0.41
Compound (SMILES): Cc1sc(-c2cccc(Cl)c2)nc1OC(=O)N1CCC(N2CCCCC2)CC1
InChIKey: KZNSSVGCNBAAIC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Nalpha-methylhistamine from human histamine H3 receptor expressed in HEK293 cell membranes
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 419.98, ALogP 5.22, HBA 5, HBD 0, PSA 45.67, QED 0.68
Compound (SMILES): Cc1cc(SC(Cc2cc(F)c(F)c(F)c2)c2ccc(-c3ccc(F)cc3)cc2)ccc1OCC(=O)O
InChIKey: PBALUEMSVFMQRV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma expressed in monkey CV-1 cells coexpressing TK-PPRE-Luc after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 526.55, ALogP 7.76, HBA 3, HBD 1, PSA 46.53, QED 0.14
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CNC(C)=O)CSSC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N(C)CC(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: YUDZQTNDHYDTDT-DEHPNCSZSA-N
Target: Erythropoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P19235
Assay: Agonist activity at EPO receptor in human TF1 cells assessed as induction of cell proliferation after 48 hrs by MTT assay
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 2351.86
Compound (SMILES): O=S(=O)(Nc1c(Cc2ccccc2)ccc2ncccc12)c1ccc(Br)cc1
InChIKey: KDVCEPGVBCGVFL-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using [3H]-myristoyl-coA/biotinylated CAP5.5 as substrate after 15 mins by scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 453.36, ALogP 5.39, HBA 3, HBD 1, PSA 59.06, QED 0.44
Compound (SMILES): N#Cc1ccc(COc2ccc(C[C@H](NC(=O)Cc3ccc(-c4ccccc4)cc3)C(=O)NS(=O)(=O)c3ccc(NC4CCCC4)c([N+](=O)[O-])c3)cc2)cc1
InChIKey: WQOQIJISSIPNLY-KDXMTYKHSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bid-BH3 peptide binding to Bcl-2 (unknown origin) after 3 hrs by fluorescence polarization method
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 757.87, ALogP 6.84, HBA 9, HBD 3, PSA 180.53, QED 0.08
Compound (SMILES): CCc1n[nH]cc1-c1ccc2nc[nH]c(=O)c2c1
InChIKey: XUHMCCMZFGPLIV-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of recombinant GST-tagged human ALK2 catalytic domain (145 to 509 residues) expressed in Baculovirus expression system by FRET-based LanthaScreen Eu kinase binding assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 240.27, ALogP 1.88, HBA 3, HBD 2, PSA 74.43, QED 0.72
Compound (SMILES): O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)C1=Cc1ccc(O)c(O)c1
InChIKey: DYDDQZHSRAXCDS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant full length N-terminal FLAG-tagged human MAO-A expressed in baculovirus infected Sf9 insect cells using flag peptide as substrate after 1 hr by spectrometric method
Measurement: IC50 = 72520 nM (pChEMBL 4.139999866485596)
Descriptors: MW 419.26, ALogP 2.69, HBA 5, HBD 3, PSA 89.87, QED 0.3
Compound (SMILES): COc1ccc(COc2ccc(CNc3cccc(C(=O)O)c3)c(OCc3ccc(OC)cc3)c2)cc1
InChIKey: JGCSLARSZZNHJG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha after 22 to 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 499.56, ALogP 6.17, HBA 6, HBD 2, PSA 86.25, QED 0.24
Compound (SMILES): O=C(CCC1N=C(c2ccccc2F)c2cc(Cl)ccc2NC1=O)Cc1ccccc1
InChIKey: AJQOORUSKRJDNJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human TRPV1 expressed in HEK293 cells assessed as reduction in capsaicin-induced activity pretreated for 2.5 mins followed by capsaicin addition measured immediately in presence of coelenterazine h
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 434.9, ALogP 5.23, HBA 3, HBD 1, PSA 58.53, QED 0.58
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(CCNC[C@H](O)COc3cccc4[nH]ccc34)cc2)cc1
InChIKey: JOKWVCOGNWIZMO-QFIPXVFZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Antagonist activity at human beta3 adrenergic receptor expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of isoproterenol-induced intercellular calcium mobilization pre-incubated for 10 mins before isoproterenol addition by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 1.493 nM (pChEMBL 8.829999923706055)
Descriptors: MW 474.56, ALogP 4.39, HBA 5, HBD 5, PSA 107.64, QED 0.21
Compound (SMILES): C=Cc1oc2ccc(Br)cc2c(=O)c1CN(/C=C/C(=O)OC)Cc1ccccc1
InChIKey: RYHDVPSSHXBNML-VAWYXSNFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 454.32, ALogP 4.89, HBA 5, HBD 0, PSA 59.75, QED 0.38
Compound (SMILES): O=C1ON=C(c2ccccc2)/C1=C/c1ccc(O)c(Br)c1
InChIKey: KYETWTKFKTXXDL-WQLSENKSSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-tyrosine as substrate measured after 30 mins
Measurement: IC50 = 14620 nM (pChEMBL 4.829999923706055)
Descriptors: MW 344.16, ALogP 3.5, HBA 4, HBD 1, PSA 58.89, QED 0.67
Compound (SMILES): Cc1ccc(N2CCN(CCCNC(=O)c3ccc4ccccc4n3)CC2)cc1
InChIKey: UVGCSFKKMUDCGT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in HEK293 cells assessed as reduction in [3H]5-HT uptake by micro beta scintillation counting analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 388.52, ALogP 3.49, HBA 4, HBD 1, PSA 48.47, QED 0.66
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CN)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: BLDLDULDJCSLSE-BEBLFPGGSA-N
Target: Mannan-binding lectin serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48740
Assay: Inhibition of MASP-1-mediated C3 deposition in human serum after 30 mins by ELISA
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1470.78
Compound (SMILES): NNC(=O)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1-c1ccc(Br)cc1
InChIKey: QXQIZKGYNUGQGO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cytosolic human carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 203.2 nM (pChEMBL 6.690000057220459)
Descriptors: MW 437.28, ALogP 0.95, HBA 7, HBD 3, PSA 145.99, QED 0.31
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N(Cc2ccccc2)c2ccc(CC(=O)O)cc2)cc1
InChIKey: FAJPURPSCYIIOW-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at full length human FXR expressed in HeLa cells co-expressing BSEP-pGL3/pSG5-hRXR assessed as inhibition of GW4064-induced receptor activation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 401.51, ALogP 5.46, HBA 2, HBD 1, PSA 57.61, QED 0.6
Compound (SMILES): N#Cc1ccc(-c2cc(-c3ccc(C(N)=O)cc3)cc(-c3ccco3)n2)cc1
InChIKey: YJOYIWNOPWKBEU-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Binding affinity to ATG-Myc (unknown origin) expressed in CEF cells assessed as inhibition of microtumor formation
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 365.39, ALogP 4.65, HBA 4, HBD 1, PSA 92.91, QED 0.57
Compound (SMILES): CCOc1cc(Cl)c(C(=O)NC(=O)Nc2nc3c(s2)C[Si](C)(c2ccc(OC)cc2)CC3)cc1N1CCOCC1
InChIKey: MZTPKZWCISADAQ-UHFFFAOYSA-N
Target: Protein Gpr81 (SINGLE PROTEIN), Rattus norvegicus
UniProt: G3V906
Assay: Agonist activity at rat GPR81 expressed in T-REx-CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 30 mins followed by forskolin stimulation and measured after 20 mins by TR-FRET assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 601.2
Compound (SMILES): O=C(c1ccc2ncccc2c1)N1CCc2ccccc2[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: IPXVPPSJOCXDFQ-XMMPIXPASA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced intracellular calcium levels preincubated for 2.5 mins followed by icilin addition by CCD-camera-based FLASH luminometric analysis
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 432.45, ALogP 6.04, HBA 2, HBD 0, PSA 33.2, QED 0.39
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@]4(C)C(=O)c4ccccc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: LOYLCDWZMBZEQT-MUPDXCHFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cell membranes after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 303.5 nM (pChEMBL 6.519999980926514)
Descriptors: MW 499.65, ALogP 5.19, HBA 5, HBD 0, PSA 48, QED 0.51
Compound (SMILES): CN(C)C[C@@H](Nc1nnnc2c(C(N)=O)cccc12)c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: WMKLONNERWHUAL-OAHLLOKOSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of N-terminal 6His-tagged human recombinant p70S6K T412E mutant (1 to 421 residues) in Sf21 insect cells using FITC-AHA-AKRRRLSSLRA-OH substrate peptide incubated for 90 mins
Measurement: IC50 < 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 438.84, ALogP 3.51, HBA 6, HBD 2, PSA 97.03, QED 0.61
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(c2ccncc2)CC1
InChIKey: ALLYCDOJKGMNIP-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Inhibition of GOT1 (unknown origin) using aspartate and alpha-ketoglutarate as substrate after 20 mins by MDH1 enzyme-coupled fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.34, ALogP 3.45, HBA 3, HBD 1, PSA 48.47, QED 0.9
Compound (SMILES): CC(C)=CC(=O)N[C@@H](COP(=O)(O)O)C(=O)NCc1ccc2c(c1)OCO2
InChIKey: QXQMKZXCRGZPFP-LBPRGKRZSA-N
Target: 14-3-3 protein sigma (SINGLE PROTEIN), Homo sapiens
UniProt: P31947
Assay: Inhibition of TMR-GG-RLSHpSSLPG-NH2 binding to recombinant human GST-tagged 14-3-3-sigma preincubated for 30 mins followed by TMR-GG-RLSHpSSLPG-NH2 addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 400.32, ALogP 0.59, HBA 6, HBD 4, PSA 143.42, QED 0.37
Compound (SMILES): CCC(C)c1ccc(C(C)c2nc3cc(C#N)ccc3n2Cc2ccccc2Cl)cc1
InChIKey: AZOFJFRTKKNOCL-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in A23187-stimulated human neutrophils assessed as reduction in 5-LO product formation preincubated for 15 mins followed by A23187 and arachidonic acid addition and measured after 10 mins by UV based RP-HPLC analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 427.98, ALogP 7.27, HBA 3, HBD 0, PSA 41.61, QED 0.32
Compound (SMILES): CC(C)Cc1ccc(C(C)c2nc3cc(-c4ccccc4C(=O)O)ccc3n2Cc2ccccc2Cl)cc1
InChIKey: VOQAQQBARVZPEC-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in A23187-stimulated human neutrophils assessed as reduction in 5-LO product formation preincubated for 15 mins followed by A23187 and arachidonic acid addition and measured after 10 mins by UV based RP-HPLC analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 523.08, ALogP 8.45, HBA 3, HBD 1, PSA 55.12, QED 0.22
Compound (SMILES): CNC(=O)c1cccc(C[C@H](N)C(=O)O)c1
InChIKey: MOUPFWHCJUMJAN-VIFPVBQESA-N
Target: Large neutral amino acids transporter small subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01650
Assay: Cis-inhibition of human LAT1 expressed in TREx HEK293 cells at 200 uM assessed as inhibition of [3H]-gabapentin uptake preincubated for 3 mins at 37 degC followed by washing with choline buffer and measured after 3 hrs by scintillation counting analysis relative to BCH
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 222.24, ALogP 0, HBA 3, HBD 3, PSA 92.42, QED 0.67
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(CC(=O)Nc2nc(-c3c[nH]c4ncccc34)cs2)c1
InChIKey: ACNARRABYLPZKC-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (6 to 553 residues) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate in presence of ATP by spectrophotometric assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 441.54, ALogP 3.12, HBA 6, HBD 2, PSA 108.05, QED 0.48
Compound (SMILES): Cc1cc(SC(Cc2c(F)cccc2C(F)(F)F)c2ccc(-c3cccc(C(F)(F)F)c3)cc2)ccc1OCC(=O)O
InChIKey: LKCGIXADGCBQIX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma expressed in monkey CV-1 cells coexpressing TK-PPRE-Luc after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 608.58, ALogP 9.38, HBA 3, HBD 1, PSA 46.53, QED 0.15
Compound (SMILES): CC(C)(C)c1ccc(-c2ccc(S(=O)(=O)[C@H]3CC[C@H](Nc4ccc(C#N)cn4)CC3)cc2)cc1
InChIKey: UJSQRECQWIGYBN-YOCNBXQISA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Inhibition of human CCR6 expressed in CHO cells assessed as decrease in CCL20-induced reduction of forskolin-stimulated cAMP accumulation preincubated for 30 mins followed agonist addition measured after 30 mins by HTRF assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 473.64, ALogP 6.11, HBA 5, HBD 1, PSA 82.85, QED 0.48
Compound (SMILES): O=C(NCBr)c1ccc(Cl)cn1
InChIKey: BBWJWVDCFZRBCA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat MAOB using benzylamine as substrate pretreated for 1200 secs followed by substrate addition and measured after 3600 secs
Measurement: IC50 = 60690 nM (pChEMBL 4.21999979019165)
Descriptors: MW 249.5, ALogP 1.82, HBA 2, HBD 1, PSA 41.99, QED 0.64
Compound (SMILES): CCc1nnc(C)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccsc1
InChIKey: JVEABUUNWDYOEF-BJESRGMDSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of RANTES-induced calcium flux preincubated for 10 mins followed by RANTES addition by fluo-4AM-based fluorescence assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 505.68, ALogP 5.45, HBA 6, HBD 1, PSA 63.05, QED 0.52
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)CCCCCSc1nc2ccc(O)cc2o1
InChIKey: NVJASSOLHNBDNM-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of ACAT1 in mouse J774 cells assessed as reduction in esterified cholesterol accumulation after 18 hrs in presence of 25-hydroxycholesterol
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 440.61, ALogP 7.07, HBA 5, HBD 2, PSA 75.36, QED 0.26
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)C[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)NC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(N)=O)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: UGURRBDOGRHTPL-DWIULORDSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to recombinant human ERalpha LBD (301 to 553 residues) expressed in Escherichia coli BL21(DE3) using FITC-labelled compound after 1 hr by fluorescence polarization method
Measurement: Kd = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 1093.35
Compound (SMILES): CCOc1cc(-c2nnc(CCN(C)C)n2C)ccc1Nc1ncc2cc(C)nc(NCC(C)(C)C)c2n1
InChIKey: OQGWFLXBPGEVIM-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of full length human N-terminal 6xHis-tagged MPS1 expressed in baculovirus expression system using 5FAM-H236 peptide as substrate after 60 to 90 mins by caliper assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 517.68, ALogP 4.83, HBA 10, HBD 2, PSA 105.91, QED 0.31
Compound (SMILES): C/C=C\C(=O)Nc1ccc(NC(=O)Nc2ccc(-c3cc(C)nc4noc(N)c34)cc2)cc1C
InChIKey: ZGPLIDRRRMINEX-PLNGDYQASA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using biotin labeled substrate after 1 hr by HTFR assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 456.51, ALogP 5.25, HBA 6, HBD 4, PSA 135.17, QED 0.3
Compound (SMILES): Cn1ccc(-c2ccc(Cc3cc(C(=O)N[C@@H]4CCCC[C@H]4O)nc4c3ccn4C)cn2)n1
InChIKey: LQAGTZGPTKEOOY-FYYLOGMGSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human M1 receptor expressed in CHO cells assessed as increase in calcium mobilization measured after 2.5 mins by Fluo-4-AM dye based assay
Measurement: EC50 = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 444.54, ALogP 2.99, HBA 7, HBD 2, PSA 97.86, QED 0.49
Compound (SMILES): CC(=O)C1=C(O)C=C2Oc3c4c(c(C)c(O)c3[C@@]2(C)C1=O)O/C(=C\c1cc(Br)cc(Br)c1)C4=O
InChIKey: GXIWYOAUGDCFNB-XPAZNAPSSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant Tdp1 (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured every 55 secs for 8 mins by fluorimetric assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 588.2, ALogP 5.36, HBA 7, HBD 2, PSA 110.13, QED 0.36
Compound (SMILES): O=C1c2ncccc2C(=O)c2c1c(C(=O)O)c1cc(I)ccn21
InChIKey: OYQRYMVHGMOEBO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in N'-formlylkynurenine formation using D-Tryptophan as substrate in presence of aspartate and methylene blue
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 418.15, ALogP 2.41, HBA 5, HBD 1, PSA 88.74, QED 0.48
Compound (SMILES): COc1ccc(-c2nc(-c3ccncc3)cn2O)cc1C#N
InChIKey: AKVVZZQJXHBPDA-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: EC50 = 15488.17 nM (pChEMBL 4.809999942779541)
Descriptors: MW 292.3, ALogP 2.73, HBA 6, HBD 1, PSA 83.96, QED 0.75
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@]1(C)CCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](CO)C(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: JILPEJARNXATQR-IYWOJBPQSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to recombinant human ERbeta LBD (259 to 498 residues) C334S/C369S/C481S triple mutant expressed in Escherichia coli BL21(DE3) by surface plasmon resonance method
Measurement: Kd > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 1379.72
Compound (SMILES): O=C(CC1CCOC1)N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: RUAUXYAYDGWTHH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 537.45, ALogP 4.86, HBA 7, HBD 0, PSA 76.38, QED 0.36
Compound (SMILES): Cc1sc(-c2ccc(Cl)cc2)nc1OC(=O)N1CCC(N2CCCCC2)CC1
InChIKey: WUAWBTURKNWKIH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Nalpha-methylhistamine from human histamine H3 receptor expressed in HEK293 cell membranes
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 419.98, ALogP 5.22, HBA 5, HBD 0, PSA 45.67, QED 0.68
Compound (SMILES): Cn1cc2c(NS(=O)(=O)c3ccc(Br)cc3)c(N3CCCC3)ccc2n1
InChIKey: ZLFSSISRGGLLRC-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using [3H]-myristoyl-coA/biotinylated CAP5.5 as substrate after 15 mins by scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.35, ALogP 3.74, HBA 5, HBD 1, PSA 67.23, QED 0.68
Compound (SMILES): N#Cc1ccc(-c2cc(-c3ccc(C(=O)NN)cc3)cc(-c3ccco3)n2)cc1
InChIKey: ZPHJQXQBQRKFCO-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Binding affinity to ATG-Myc (unknown origin) expressed in CEF cells assessed as inhibition of microtumor formation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.41, ALogP 4.15, HBA 5, HBD 2, PSA 104.94, QED 0.31
Compound (SMILES): Cn1nc(C(=O)NC2CC(F)(F)C2)c2ccc(Nc3n[nH]c4cccnc34)cc21
InChIKey: CWVGBFDKAQZNFM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium flux preincubated for 2.5 mins followed by glutamate addition by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 397.39, ALogP 3.12, HBA 6, HBD 3, PSA 100.52, QED 0.49
Compound (SMILES): CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccc(CCC(=O)NO)cc1
InChIKey: BTFOIATUJNDIIR-OHYPFYFLSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human full length C-terminal His-tagged HDAC3/N-terminal GST-tagged human NCOR2 (395 to 489 residues) expressed in baculovirus expression system using Ac-Leu-Gly-Lys(Ac)-AMC as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 474.6, ALogP 5.14, HBA 5, HBD 3, PSA 82.03, QED 0.2
Compound (SMILES): CCCNS(=O)(=O)c1cccc(CC(=O)Nc2nc(-c3c[nH]c4ncccc34)cs2)c1
InChIKey: HQJNOHCOHHDYFM-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (6 to 553 residues) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate in presence of ATP by spectrophotometric assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 455.57, ALogP 3.56, HBA 6, HBD 3, PSA 116.84, QED 0.38
Compound (SMILES): CO[C@H]1C[C@H](Oc2cc(F)c(F)c(-c3cc(F)c(OCCCCC(=O)O)c(F)c3)c2)C1
InChIKey: NFBUIKCTIXIYLY-HDJSIYSDSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 expressed in CHO cells assessed as increase in intracellular calcium level by Fluo-4-AM dye based assay
Measurement: EC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 442.41, ALogP 5.1, HBA 4, HBD 1, PSA 64.99, QED 0.41
Compound (SMILES): CC(CCCCC(=O)NO)Nc1c(Nc2ccc(C(F)(F)F)cc2)c(=O)c1=O
InChIKey: HSDJTUYRTRFTOT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Fluor de Lys as substrate after 2 hrs by fluorescence method
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 399.37, ALogP 2.91, HBA 6, HBD 4, PSA 107.53, QED 0.22
Compound (SMILES): O=S(=O)(c1ccnc2ccccc12)N1CCCC[C@@H]1CCN1CCN(c2nsc3ccccc23)CC1
InChIKey: LRFRSQHIWUYEAT-OAQYLSRUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2LR expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta counting method
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 521.71, ALogP 4.6, HBA 7, HBD 0, PSA 69.64, QED 0.37
Compound (SMILES): COc1ccc2c(c1)CN(C(=O)c1cc(N(CCC(C)C)C(=O)CCl)cc(C(F)(F)F)c1)C2
InChIKey: PMDKSSPSVMCJLB-UHFFFAOYSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of SAH-rhodamine binding to NNMT in human 786-O cell soluble proteomic lysate preincubated for 1 hr followed by SAH-rhodamine addition measured after 5 mins by Gel-based ABPP analysis
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 482.93, ALogP 5.49, HBA 3, HBD 0, PSA 49.85, QED 0.49
Compound (SMILES): Clc1cccc(C[n+]2ccc(Cn3c4ccccc4c4ccccc43)cc2)c1.[Br-]
InChIKey: RSIJRDBOGSUQFM-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by Ellman's method
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 383.9, ALogP 5.83, HBA 1, HBD 0, PSA 8.81, QED 0.35
Compound (SMILES): Cn1cc(-c2nn(C3CCCN(C#N)C3)c3ncnc(N)c23)cn1
InChIKey: WXGLVJWYJRSMPC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 catalytic domain expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition measured after 30 mins by HTRF assay
Measurement: IC50 = 115.4 nM (pChEMBL 6.940000057220459)
Descriptors: MW 323.36, ALogP 0.93, HBA 9, HBD 1, PSA 114.47, QED 0.7
Compound (SMILES): Cc1sc(-c2ccc(C#N)cc2)nc1OCCN1CCCC1
InChIKey: IESITYUPICLWHW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Nalpha-methylhistamine from human histamine H3 receptor expressed in HEK293 cell membranes
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 313.43, ALogP 3.46, HBA 5, HBD 0, PSA 49.15, QED 0.85
Compound (SMILES): CC1=CC[C@H]2[C@H](C1)c1c(O)cc(/C(C)=N/OCCCC(F)(F)F)cc1OC2(C)C
InChIKey: RWEZCKHLJUUGGI-ZWGZPCIOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from recombinant human Cb2 receptor expressed in HEK293 cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 411.46, ALogP 6.09, HBA 4, HBD 1, PSA 51.05, QED 0.28
Compound (SMILES): CC(=O)C(C)n1c(CN2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: ZQWOMGFRLCGYSS-UHFFFAOYSA-N
Target: DNA repair protein REV1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBZ9
Assay: Displacement of FAM-labelled polkappa-RIR peptide from recombinant human C-terminal Rev1 (1158 to 1251 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by fluorescence polarization assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 458.95, ALogP 1.56, HBA 9, HBD 0, PSA 85.37, QED 0.58
Compound (SMILES): COc1ccc(COc2ccc(CNc3cccc(OC(C)(C)C(=O)O)c3)cc2)cc1
InChIKey: QRSBSLXUFXAHEI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta after 22 to 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 38600 nM (pChEMBL 4.409999847412109)
Descriptors: MW 421.49, ALogP 5.13, HBA 5, HBD 2, PSA 77.02, QED 0.47
Compound (SMILES): Cc1cc(-c2cn([C@@H]3CN[C@H](C(=O)N4CCC(F)(F)C4)C3)nn2)ccc1F
InChIKey: VQOTVGFGAZOCMI-ZFWWWQNUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 expressed in baculovirus expression system using Ala-Pro-AMC as substrate by fluorometric analysis
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 379.39, ALogP 2.16, HBA 5, HBD 1, PSA 63.05, QED 0.89
Compound (SMILES): O=C(CCCCCCn1cc(-c2cccc(Nc3c4ccccc4nc4ccccc34)c2)nn1)NO
InChIKey: CMLAZVHNEACXAA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-peptide as substrate pretreated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 480.57, ALogP 5.85, HBA 7, HBD 3, PSA 104.96, QED 0.1
Compound (SMILES): O=C(NC[C@H](O)CN1CCCCC1)c1cc(NC2COC2)ncn1
InChIKey: GNQHGVLKYGGARA-ZDUSSCGKSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using H4R3 as substrate by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.41, ALogP -0.14, HBA 7, HBD 3, PSA 99.61, QED 0.64
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(Nc3ccc(C#N)cn3)CC2)cc1
InChIKey: BNCQEMUDMMOFLQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Inhibition of human CCR6 expressed in CHO cells assessed as decrease in CCL20-induced reduction of forskolin-stimulated cAMP accumulation preincubated for 30 mins followed agonist addition measured after 30 mins by HTRF assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 372.45, ALogP 2.23, HBA 6, HBD 1, PSA 95.32, QED 0.86
Compound (SMILES): C/C=C/C(=O)Nc1cccc(-c2ccc(C(N)=O)c3[nH]c4c(c23)CCC(C(C)(C)O)C4)c1C
InChIKey: KCQKKSLAELJQFN-FNORWQNLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells assessed as reduction in intracellular calcium level incubated for 1 hr measured for 180 secs by FLIPR assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 445.56, ALogP 4.63, HBA 3, HBD 4, PSA 108.21, QED 0.43
Compound (SMILES): CC(C)CCN(C(=O)CCl)c1cc(C(=O)NCc2ccc(F)cc2)cc(C(F)(F)F)c1
InChIKey: DSSCDTGLMNGESA-UHFFFAOYSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of SAH-rhodamine binding to NNMT in human 786-O cell soluble proteomic lysate preincubated for 1 hr followed by SAH-rhodamine addition measured after 5 mins by Gel-based ABPP analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 458.88, ALogP 5.39, HBA 2, HBD 1, PSA 49.41, QED 0.43
Compound (SMILES): Cc1nnc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1cscn1
InChIKey: RKTSRDCWOLYNCZ-LRSLUSHPSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of RANTES-induced calcium flux preincubated for 10 mins followed by RANTES addition by fluo-4AM-based fluorescence assay
Measurement: IC50 = 27.1 nM (pChEMBL 7.570000171661377)
Descriptors: MW 520.69, ALogP 5.41, HBA 7, HBD 1, PSA 75.94, QED 0.5
Compound (SMILES): COc1cc(NC(=O)N2CCN(c3cccc4[nH]ccc34)CC2)cc(OC)c1
InChIKey: FTQXBVRJCOXIKF-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Inhibition of GOT1 (unknown origin) using aspartate and alpha-ketoglutarate as substrate after 20 mins by MDH1 enzyme-coupled fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.45, ALogP 3.54, HBA 4, HBD 2, PSA 69.83, QED 0.73
Compound (SMILES): Cc1nnc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(F)s1
InChIKey: PBJJUOCBQIGGHK-LRSLUSHPSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of RANTES-induced calcium flux preincubated for 10 mins followed by RANTES addition by fluo-4AM-based fluorescence assay
Measurement: IC50 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 537.7, ALogP 6.15, HBA 6, HBD 1, PSA 63.05, QED 0.44
Compound (SMILES): Cn1cc(C2=C(c3cn(CCCCCC(=O)O)c4ccccc34)C(=O)N(O)C2=O)c2ccccc21
InChIKey: IEKFVXRUVOKBHO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant full length human CDK5/p25 expressed in bacteria using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.51, ALogP 4.45, HBA 6, HBD 2, PSA 104.77, QED 0.22
Compound (SMILES): Cc1ccc(N2C(=O)NC(=O)C(=Cc3cc4ccccc4[nH]3)C2=O)cc1
InChIKey: OKVLARLGMKELSE-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal truncated recombinant human LSD1 (151 to 852 residues) expressed in Escherichia coli using histone H3 (1 to 21 residues) K4me2 peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by peroxidase-coupled assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 345.36, ALogP 3.14, HBA 3, HBD 2, PSA 82.27, QED 0.55
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@]1(C)CCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: TWWDQNMMLUJOED-ZIZYLHGDSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to recombinant human ERbeta LBD (259 to 498 residues) C334S/C369S/C481S triple mutant expressed in Escherichia coli BL21(DE3) by surface plasmon resonance method
Measurement: Kd = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 1643.01
Compound (SMILES): O=S(=O)(Nc1cccc2ncccc12)c1ccc(Br)cc1
InChIKey: AWIONRZFHXJQMR-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using [3H]-myristoyl-coA/biotinylated CAP5.5 as substrate after 15 mins by scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.24, ALogP 3.8, HBA 3, HBD 1, PSA 59.06, QED 0.77
Compound (SMILES): CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1C[C@@H](Oc1ncnc3c(Nc4ccc(C#N)cc4F)ncnc13)C2
InChIKey: KXUACYKENBYDPK-FVQHAEBGSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHOK1 cells assessed as cAMP accumulation after 1 hr by ultra LANCE assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 491.53, ALogP 4.48, HBA 9, HBD 1, PSA 126.15, QED 0.56
Compound (SMILES): O=C1CC(c2ccc(O)cc2)Oc2cc(O)c(CCC3CCCC3)c(O)c21
InChIKey: UJXNYBIJNNFBDK-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human CaV3.2 expressed in HEK293 cells assessed as suppression of T-current amplitude after 10 mins by whole cell patch clamp method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 368.43, ALogP 4.63, HBA 5, HBD 3, PSA 86.99, QED 0.73
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCC(Nc3ccc(C#N)cn3)CC2)cc1
InChIKey: KELNVYZHKZLNGQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Inhibition of human CCR6 expressed in CHO cells assessed as decrease in CCL20-induced reduction of forskolin-stimulated cAMP accumulation preincubated for 30 mins followed agonist addition measured after 30 mins by HTRF assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 398.53, ALogP 3.52, HBA 5, HBD 1, PSA 86.09, QED 0.85
Compound (SMILES): NC(=O)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1-c1cccs1
InChIKey: XSQHOKUBBXFZDB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of cytosolic human carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 87.4 nM (pChEMBL 7.059999942779541)
Descriptors: MW 349.4, ALogP 0.74, HBA 7, HBD 2, PSA 133.96, QED 0.72
Compound (SMILES): Cc1coc2ncnc(Nc3ccc([N+](=O)[O-])cc3)c12
InChIKey: HSLMLJQXCZBKHQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGF-BB-induced PDGFRbeta activation in human SH-SY5Y cells pretreated for 60 mins followed by PDGF-BB addition and measured after 10 mins by ELISA
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 270.25, ALogP 3.18, HBA 6, HBD 1, PSA 94.09, QED 0.58
Compound (SMILES): O=C(O)c1ccc(-c2ccc(CO)o2)cc1O
InChIKey: UAUNUEQGIKRODZ-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WU19
Assay: Inhibition of mouse recombinant glycolate oxidase expressed in Escherichia coli using glycolate as substrate by sulfonated DCIP dye-based assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 234.21, ALogP 1.84, HBA 4, HBD 3, PSA 90.9, QED 0.75
Compound (SMILES): COc1ccc2c(c1)C/C(=C/c1ccccc1-c1ccc3nc(N)ccc3c1)C2=O
InChIKey: JRVMVHDNABIRIF-MOSHPQCFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine as substrate by UV-visible spectrophotometric Ellman's method
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 392.46, ALogP 5.32, HBA 4, HBD 1, PSA 65.21, QED 0.48
Compound (SMILES): CC(C)Cc1ccc2nn(C)cc2c1NS(=O)(=O)c1ccc(CCCCC2CCN(C)CC2)cc1
InChIKey: HAEBJCXYCZWIGA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 496.72, ALogP 5.63, HBA 5, HBD 1, PSA 67.23, QED 0.37
Compound (SMILES): CC(C)CCN1CCC2(CCCc3ccccc32)CC1
InChIKey: OWEKXOHKAKMBBK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)pentazocine from sigma-1 receptor in guinea pig brain membranes after 180 mins by scintillation counting method
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 271.45, ALogP 4.4, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): C=CS(=O)(=O)Nc1cccc(-c2ccc(C(N)=O)c3[nH]c4c(c23)CCC(C(C)(C)O)C4)c1C
InChIKey: JSKWYLVCQJZJHZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human full-length His-tagged BTK cytoplasmic domain expressed in baculovirus expression system using fluorescence-labelled peptide as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 0.079 nM (pChEMBL 10.100000381469727)
Descriptors: MW 467.59, ALogP 4, HBA 4, HBD 4, PSA 125.28, QED 0.44
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc(-c2c[nH]c3ncccc23)cs1
InChIKey: GWACKLGGQCKNOV-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (6 to 553 residues) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate in presence of ATP by spectrophotometric assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 334.4, ALogP 3.87, HBA 4, HBD 2, PSA 70.67, QED 0.6
Compound (SMILES): CCCCCCCCCCCC1CC1CCCCC(=O)On1nnc2ccccc2c1=O
InChIKey: LFXWVXWQZVVQMR-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of activation of recombinant human pro-heparanase expressed in CHO cells by dimethylmethylene blue based assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 441.62, ALogP 5.86, HBA 6, HBD 0, PSA 74.08, QED 0.24
Compound (SMILES): CCN(CC)C(=O)CCC1N=C(c2ccccc2F)c2cc(Cl)ccc2NC1=O
InChIKey: FIJUTOQYZQTJSG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human TRPV1 expressed in HEK293 cells assessed as reduction in capsaicin-induced activity pretreated for 2.5 mins followed by capsaicin addition measured immediately in presence of coelenterazine h
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 415.9, ALogP 4.29, HBA 3, HBD 1, PSA 61.77, QED 0.76
Compound (SMILES): O=c1[nH]c2c(N3CCN(CC[C@@H]4CCCN4S(=O)(=O)c4cccc5ncccc45)CC3)cccc2o1
InChIKey: XDVPBSXXZFHLIM-IBGZPJMESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2LR expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta counting method
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 507.62, ALogP 3.03, HBA 7, HBD 1, PSA 102.75, QED 0.43
Compound (SMILES): CC(c1ccc(CC(C)(C)C)cc1)c1nc2cc(C#N)ccc2n1Cc1ccccc1Cl
InChIKey: DQFMTWIZANAIJR-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in A23187-stimulated human neutrophils assessed as reduction in 5-LO product formation preincubated for 15 mins followed by A23187 and arachidonic acid addition and measured after 10 mins by UV based RP-HPLC analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 442.01, ALogP 7.35, HBA 3, HBD 0, PSA 41.61, QED 0.32
Compound (SMILES): CCOC(=O)/C=C/C(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: YJYSHOADPNSQGD-RDKOQUGISA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 452.51, ALogP 2.72, HBA 6, HBD 2, PSA 110.8, QED 0.4
Compound (SMILES): CCN1/C(=C2\C(=O)N(c3ccccc3)N=C2Nc2ccccc2)C=Cc2ccccc21
InChIKey: LUUCQXGRDYPNRB-VHXPQNKSSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28300
Assay: Inhibition of recombinant human LOX expressed in HEK293 cells using diaminopentane as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorimetric method
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 406.49, ALogP 5.27, HBA 4, HBD 1, PSA 47.94, QED 0.6
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)CCCCCCCCSc1nc2ccccc2s1
InChIKey: RRRIHHOQSOHCOT-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of ACAT1 in mouse J774 cells assessed as reduction in esterified cholesterol accumulation after 18 hrs in presence of 25-hydroxycholesterol
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 482.76, ALogP 9, HBA 4, HBD 1, PSA 41.99, QED 0.2
Compound (SMILES): O=C(Cc1cccc(OCCN2CCNCC2)c1)Nc1nc(-c2ccncc2)cs1
InChIKey: GNNIGUOENPUVNH-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha (1 to 351 residues) (unknown origin) using Leu-Arg-Arg-Ala-Ser-Leu-Gly as substrate by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 423.54, ALogP 2.67, HBA 7, HBD 2, PSA 79.38, QED 0.58
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CCC[C@H]1CCN1CCN(c2cccc3sccc23)CC1
InChIKey: XJVWJSRTBAVLPD-NRFANRHFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2LR expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta counting method
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 506.7, ALogP 4.81, HBA 6, HBD 0, PSA 56.75, QED 0.38