lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1ccc(SCc2n[nH]c(-c3ccc(Cl)cc3)n2)cc1
InChIKey: QAFYIAMZMFFEAQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wild type recombinant human RET using peptide as substrate by fluorimetric analysis
Measurement: IC50 = 9380 nM (pChEMBL 5.03000020980835)
Descriptors: MW 336.25, ALogP 5.07, HBA 3, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): CCCC(C)O/N=C(/C)c1cc(O)c2c(c1)OC(C)(C)[C@H]1CC=C(C)C[C@H]21
InChIKey: JVMFOJRWOSFHAK-UVPIQSCXSA-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 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 371.52, ALogP 5.93, HBA 4, HBD 1, PSA 51.05, QED 0.4
Compound (SMILES): Cc1cc(N2CCc3ccsc3C2)cc(C)c1NC(=O)CC(C)(C)C
InChIKey: XHWGIJWEJMMALH-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Channel opening activity at KCNQ2 (unknown origin) expressed in CHO cells after 10 mins by atomic absorption spectrophotometry-based Rb+ flow assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 356.54, ALogP 5.3, HBA 3, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): O=C([O-])c1ccc(-c2ccsc2)cc1O.[K+]
InChIKey: ONUPIJDBFORSIN-UHFFFAOYSA-M
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 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 220.25, ALogP 2.82, HBA 3, HBD 2, PSA 57.53, QED 0.82
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCN(c2cccc3[nH]ccc23)CC1
InChIKey: VVVZKBOSNCHQEJ-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 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 354.84, ALogP 4.18, HBA 2, HBD 2, PSA 51.37, QED 0.73
Compound (SMILES): C=CC(=O)Nc1cccc(-c2ccc(C(N)=O)c3[nH]c(C)cc23)c1C
InChIKey: GRZLYXQCDVBNTB-UHFFFAOYSA-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 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 333.39, ALogP 3.68, HBA 2, HBD 3, PSA 87.98, QED 0.64
Compound (SMILES): COc1cc(F)c(F)c(-c2cc(F)c(OCCCC(=O)O)c(F)c2)c1
InChIKey: IAXVCOGRQZEGJE-UHFFFAOYSA-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 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 358.29, ALogP 4.16, HBA 3, HBD 1, PSA 55.76, QED 0.6
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)CCCCCSc1nc2cc(CN(C)C)ccc2o1
InChIKey: YJOOKNKOGHVZMQ-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 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 481.71, ALogP 7.43, HBA 5, HBD 1, PSA 58.37, QED 0.22
Compound (SMILES): CS(=O)(=O)c1cccc(Oc2ccccc2)c1
InChIKey: HPPBBUUVYFUWQJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as reduction in PGH2 production by enzyme immunoassay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 248.3, ALogP 2.88, HBA 3, HBD 0, PSA 43.37, QED 0.84
Compound (SMILES): CC(=O)C1=C(O)C=C2Oc3c4c(c(C)c(O)c3[C@@]2(C)C1=O)O/C(=C\c1ccc(Cl)cc1)C4=O
InChIKey: YCYJNSGDKJJKRX-GQYLSGJXSA-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 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 464.86, ALogP 4.49, HBA 7, HBD 2, PSA 110.13, QED 0.5
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: FVKIBFXKNQEKPT-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 580.43, ALogP 6.42, HBA 6, HBD 1, PSA 79.18, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc(CO)c2-c2ccccn2)cc1
InChIKey: WOMJQYGRRPMCKF-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 = 88.4 nM (pChEMBL 7.050000190734863)
Descriptors: MW 331.36, ALogP 0.47, HBA 7, HBD 2, PSA 123.99, QED 0.72
Compound (SMILES): CCCCCC[C@H](C/C=C\CCCCCCCCSCCC(=O)NCc1ccc(O)c(OC)c1)OC(=O)Cc1ccccc1
InChIKey: VODHPQSIJDBCCT-VGZWYPQQSA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD2
Assay: Antagonist activity at recombinant rat TRPV2 expressed in HEK293 cells assessed as inhibition of LPC-induced Ca2+ levels preincubated for 5 mins followed by agonist addition by Fuo-4-AM based spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 625.92, ALogP 8.94, HBA 6, HBD 2, PSA 84.86, QED 0.07
Compound (SMILES): CCCCCCCCCCCCCCCC[Se]C[C@H](N)C(=O)NCc1ccc(O)c(OC)c1.O=C(O)C(F)(F)F
InChIKey: IURQZHGJBYXDDU-JIDHJSLPSA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD2
Assay: Antagonist activity at recombinant rat TRPV2 expressed in HEK293 cells assessed as inhibition of LPC-induced Ca2+ levels preincubated for 5 mins followed by agonist addition by Fuo-4-AM based spectrofluorimetry
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 527.65
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C(c2ccccc2F)=NC1CCC(=O)N1CCN(C(=O)c2ccccc2)CC1
InChIKey: PLWRBFNTYREQOV-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 = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 533, ALogP 4.4, HBA 4, HBD 1, PSA 82.08, QED 0.53
Compound (SMILES): Cn1ccc(-c2ccc(Cc3cc(C(=O)NC4CCOC(C)(C)C4)nc4c3ccn4C)cn2)n1
InChIKey: JPTMWXJBVKWMOU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Agonist activity at rat 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 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.57, ALogP 3.65, HBA 7, HBD 1, PSA 86.86, QED 0.49
Compound (SMILES): COc1cccc(NC(=O)Nc2ccc(CCNC[C@H](O)COc3cccc4[nH]ccc34)cc2)c1
InChIKey: DWTPDLUZKYBTED-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 = 4.623 nM (pChEMBL 8.34000015258789)
Descriptors: MW 474.56, ALogP 4.39, HBA 5, HBD 5, PSA 107.64, QED 0.21
Compound (SMILES): Cn1cc(-c2ccc(Cn3cc(C(=O)N[C@H]4CCCC[C@@H]4O)c4c(F)cc(F)cc43)cn2)cn1
InChIKey: ZZMZFDCJQBUOOI-GMAHTHKFSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of M1 AchR (unknown origin)
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 465.5, ALogP 3.8, HBA 6, HBD 2, PSA 84.97, QED 0.47
Compound (SMILES): N=C(N)c1ccc(CC(=O)[C@H](Cc2cccc(CN)c2)NC(=O)[C@@H](CCCc2ccccc2)NS(=O)(=O)Cc2cccc(C(=O)O)c2)cc1
InChIKey: HEKNEXYMJKVOGQ-SAIUNTKASA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Competitive inhibition of human plasma kallikrein using S2302 as substrate by UV-visible spectrophotometer
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 683.83, ALogP 3.48, HBA 7, HBD 6, PSA 205.53, QED 0.07
Compound (SMILES): CCn1cc(C2=C(c3cn(C(C)C)c4ccccc34)C(=O)N(O)C2=O)c2ccccc21
InChIKey: VGMGHXKQJJEULT-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 413.48, ALogP 4.87, HBA 5, HBD 1, PSA 67.47, QED 0.38
Compound (SMILES): O=S(=O)(c1ccc(-c2ccccc2)cc1)N1CCC(Nc2ccc(C(F)(F)F)cn2)CC1
InChIKey: QUGBNLNRLQXMPJ-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 461.51, ALogP 5.03, HBA 4, HBD 1, PSA 62.3, QED 0.58
Compound (SMILES): CSc1ccn2c3c(c(C(=O)NCCN(C)C)c2c1)C(=O)c1ncccc1C3=O
InChIKey: AOEILJJQSVNOOE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IFN-gamma-stimulated IDO1 in human HeLa cells after 24 hrs by Ehrlich's reagent based assay
Measurement: IC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 408.48, ALogP 2.12, HBA 7, HBD 1, PSA 83.78, QED 0.51
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CC[C@@H]1CCN1CCN(c2nsc3ccccc23)CC1
InChIKey: ZEFQTKZNPBPUSX-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 493.66, ALogP 3.82, HBA 7, HBD 0, PSA 69.64, QED 0.41
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(N2CCOCC2)c1
InChIKey: NIVBRIPUAQCFIE-ZJSXRUAMSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Antagonist activity at human integrin alphaVbeta5 expressed in human K562 cells assessed as reduction in cell adhesion to vitronectin after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 478.64, ALogP 3.79, HBA 6, HBD 2, PSA 77.93, QED 0.57
Compound (SMILES): O=C(Nc1ccccn1)N1CCN(c2cccc3[nH]ccc23)CC1
InChIKey: WGRCBHCAQVKKNG-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 321.38, ALogP 2.92, HBA 3, HBD 2, PSA 64.26, QED 0.76
Compound (SMILES): Cc1sc(-c2ccccc2)nc1OC(=O)N1CCN(C)CC1
InChIKey: ASAKVUGDOMPOGH-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 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 317.41, ALogP 2.86, HBA 5, HBD 0, PSA 45.67, QED 0.85
Compound (SMILES): COc1ccc(C(=O)N[C@@H](c2ccc(C(F)(F)F)cc2)c2ncccc2C(F)(F)F)cn1
InChIKey: OOCHUFGLVITKLT-KRWDZBQOSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4D5
Assay: Antagonist activity at mouse 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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 455.36, ALogP 5.04, HBA 4, HBD 1, PSA 64.11, QED 0.55
Compound (SMILES): O=C(O)/C=C/[C@@H](O)[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: AENNRFYPZVXPDO-ZMFFDRTOSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain-2 using Cbz-Phe-Arg-AMC as substrate measured for 15 mins by spectrofluorimetric method
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 516.59, ALogP 3.64, HBA 5, HBD 4, PSA 124.96, QED 0.26
Compound (SMILES): NC(=O)c1cnc2[nH]ccc2c1NC1C2CC3CC1CC(O)(C3)C2
InChIKey: DREIJXJRTLTGJC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human N-terminal His-tagged JAK2 catalytic domain (826 to 1132 residues) expressed in baculovirus expression system using Biotin-Lyn-Substrate2 after 1 hr by ELISA
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 326.4, ALogP 2.01, HBA 4, HBD 4, PSA 104.03, QED 0.69
Compound (SMILES): CC(C)CC(=O)NCC(=O)N[C@@H](CC(C)C)B(O)O
InChIKey: RGPGMXDMKMDYLN-JTQLQIEISA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate incubated for 10 mins followed by substrate addition measured after 1 hr by spectrofluorimetric method
Measurement: IC50 = 20.44 nM (pChEMBL 7.690000057220459)
Descriptors: MW 272.15
Compound (SMILES): COC(=O)/C=C(\C(=O)OC)N1CCc2oc3ccc(Br)cc3c(=O)c2C1
InChIKey: YTQJZHJJHBGHAW-MDWZMJQESA-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 422.23, ALogP 2.14, HBA 7, HBD 0, PSA 86.05, QED 0.55
Compound (SMILES): CC(C)CCc1c(NC(=O)CCl)cc(C(=O)Nc2cccnc2Cl)cc1C(F)(F)F
InChIKey: HMHXSDZATHMDSN-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 preincubated for 1 hr followed by substrate and SAM addition measured after 15 to 30 mins by LC-MS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 462.3, ALogP 5.77, HBA 3, HBD 2, PSA 71.09, QED 0.41
Compound (SMILES): C[C@H](Cc1ccc(OCc2ccccc2Cl)cc1)N(C)CC(=O)O
InChIKey: MYURCPBAQSPNDN-CQSZACIVSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells using benzylamine as substrate preincubated for 1 hr followed by substrate addition and measured after 30 mins by resazurin dye-based fluorescence assay
Measurement: IC50 = 713 nM (pChEMBL 6.150000095367432)
Descriptors: MW 347.84, ALogP 3.87, HBA 3, HBD 1, PSA 49.77, QED 0.79
Compound (SMILES): N#CCCCCCn1cc(C2=C(c3cn(CCCCCC#N)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: QAMBUGZDXYEHNV-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length human CDK2/cyclin A using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 517.63, ALogP 6.33, HBA 6, HBD 1, PSA 103.61, QED 0.18
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)CNC(C)=O)C(=O)NNC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C)C(=O)N[C@H](CCCNC(=N)N)C(N)=O
InChIKey: QGHJVLUJBRKREM-UQDSMDDKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K using Z-Phe-Arg-AMC as substrate after 30 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1493.68
Compound (SMILES): CCCCCc1cc(O)c2c(c1)O[C@]1(C)CC[C@@H](I)C(C)(C)[C@H]1C2
InChIKey: JSSYKJQHXLSUCV-SFHLNBCPSA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD2
Assay: Antagonist activity at rat TRPV2 expressed in HEK293 cells assessed as inhibition of LPC-induced increase in intracellular calcium level pretreated for 5 mins followed by LPC addition by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 442.38, ALogP 6.06, HBA 2, HBD 1, PSA 29.46, QED 0.35
Compound (SMILES): C=CC(=O)N1CC[C@H](Nc2ccc(C(N)=O)c(Oc3ccc(Oc4ccccc4)cc3)n2)C1
InChIKey: MFATYZSMVUHWMA-KRWDZBQOSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human full length BTK using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate after 90 mins by microfluid mobility shift assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 444.49, ALogP 3.96, HBA 6, HBD 2, PSA 106.78, QED 0.51
Compound (SMILES): O=C(O)c1cc(Sc2nnnn2-c2ccccc2)c2ccccc2c1O
InChIKey: YZEOFAXWZCPBBR-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 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 364.39, ALogP 3.37, HBA 7, HBD 2, PSA 101.13, QED 0.57
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C
InChIKey: MHXXRHUQPZJNLA-FSLKYBNLSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in S2 insect cells using pyroGlu-Arg-Thr-Lys-Arg-AMC peptide as substrate after 1 hr by spectrofluorometry
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 1164.55
Compound (SMILES): COC(=O)C[C@H](Cc1ccc(OCc2cccc(Cl)c2)cc1)N(C)CC(=O)O
InChIKey: SOLILULDKXRRLT-SFHVURJKSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells using benzylamine as substrate preincubated for 1 hr followed by substrate addition and measured after 30 mins by resazurin dye-based fluorescence assay
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 405.88, ALogP 3.41, HBA 5, HBD 1, PSA 76.07, QED 0.61
Compound (SMILES): C=CC(=O)N(C)c1cccc(-c2ccc(C(N)=O)c3[nH]c4c(c23)CCC(C(C)(C)O)C4)c1C
InChIKey: FPKTVYNIGHYTRC-UHFFFAOYSA-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 445.56, ALogP 4.27, HBA 3, HBD 3, PSA 99.42, QED 0.51
Compound (SMILES): N#Cc1cccc(CC(=O)Nc2nc(-c3c[nH]c4ncccc34)cs2)c1
InChIKey: OHKJXKCVNKFTSD-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 359.41, ALogP 3.74, HBA 5, HBD 2, PSA 94.46, QED 0.58
Compound (SMILES): N=C(N)NCCC[C@H](Nc1nccc2[nH]c(C(c3ccccc3)c3ccccc3)nc12)C(=O)O
InChIKey: BLPSFEYRICSLKY-IBGZPJMESA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at C3aR in HMDM assessed as induction of Ca2+ release
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 457.54, ALogP 3.27, HBA 5, HBD 6, PSA 152.8, QED 0.12
Compound (SMILES): CCN(c1ccc([Si](C)(C)O)cc1)S(=O)(=O)c1ccccc1
InChIKey: VTYNTIZIGYBROX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human RORgamma1 expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 335.5
Compound (SMILES): O=C(c1ccc2[nH]c3c(c2c1)CCCC3)N1CCC2(CC1)CC(=O)N(c1ccc(C(F)(F)F)cc1)C2
InChIKey: PPHYRRULHUDYKM-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of C-terminal His-tagged recombinant human ACC1 (1 to 2383 residues) expressed in Baculovirus infected Sf9 insect cells using acetyl CoA as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 1948 nM (pChEMBL 5.710000038146973)
Descriptors: MW 495.55, ALogP 5.72, HBA 2, HBD 1, PSA 56.41, QED 0.49
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(O[C@@H]2CCOC2)c1
InChIKey: RZAGOFCCJINLJO-ROSOWXQZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at human integrin alphaVbeta3 expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 479.62, ALogP 4.12, HBA 6, HBD 2, PSA 83.92, QED 0.53
Compound (SMILES): CCOc1cc(Cl)c(C(=O)NC(=O)Nc2nc3c(s2)CCCC3)cc1N1CCOCC1
InChIKey: IAVNEGFLCSYXND-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 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 464.98, ALogP 3.87, HBA 7, HBD 2, PSA 92.79, QED 0.7
Compound (SMILES): O=S(=O)(c1cccc2cnccc12)N1CCC[C@@H]1CCN1CCN(c2nsc3ccccc23)CC1
InChIKey: TVTKXMSEQXXPJA-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 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 507.69, ALogP 4.21, HBA 7, HBD 0, PSA 69.64, QED 0.39
Compound (SMILES): CSC[C@H](NC(=O)C1=NO[C@@H]2OCC[C@H]12)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCC(C)C)C(C)C
InChIKey: PSTLLFNQSXWBDJ-JYJSRQELSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 (unknown origin) using fluorogenic substrate
Measurement: Ki = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 613.82, ALogP 1.41, HBA 9, HBD 5, PSA 167.45, QED 0.16
Compound (SMILES): Cc1sc(-c2cnccn2)nc1OCCCN(C)C
InChIKey: RWGXLWJZWFNULH-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 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 278.38, ALogP 2.24, HBA 6, HBD 0, PSA 51.14, QED 0.76
Compound (SMILES): O=C(NCCBr)c1ccc(Cl)cc1
InChIKey: QGZBHGGCIMPQHI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat MAOA using 5-hydroxytryptamine as substrate pretreated for 1200 secs followed by substrate addition and measured after 3600 secs
Measurement: IC50 = 26780 nM (pChEMBL 4.570000171661377)
Descriptors: MW 262.53, ALogP 2.46, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): O=[N+]([O-])c1cccc(/C=N/N2C(c3ccccc3)=Nc3ccc(I)cc3C2Nc2nccs2)c1
InChIKey: GBJHCSISYVQBSY-JFLMPSFJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) using H-Gly-Pro-AMC as substrate
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 580.41, ALogP 6.19, HBA 8, HBD 1, PSA 96.02, QED 0.13
Compound (SMILES): C/C(=C\Cc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2O)c1O)CO
InChIKey: UEWLDBXZCRMHEY-AAWHFPIWSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase (unknown origin)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 356.37, ALogP 2.89, HBA 6, HBD 5, PSA 118.22, QED 0.31
Compound (SMILES): Cc1ccc(N2CCN(CCCNC(=O)c3ccc4ccccc4c3)CC2)cc1
InChIKey: SJMLHLCCTMNHGG-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 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 387.53, ALogP 4.09, HBA 3, HBD 1, PSA 35.58, QED 0.65
Compound (SMILES): COc1ccc2c(OCc3nnc4sc(-c5cc(F)c(F)c(F)c5)nn34)ccnc2c1
InChIKey: QSQDGCAAGYYSAM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged human c-MET preincubated for 20 mins followed by [33P]-ATP addition and measured after 2 hrs by Hot-Spot kinase assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 443.41, ALogP 4.41, HBA 8, HBD 0, PSA 74.43, QED 0.37
Compound (SMILES): NC(=O)c1cccc2c(NCc3cc(C(F)(F)F)ccn3)nnnc12
InChIKey: MPLOHKAGSXJQPD-UHFFFAOYSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 348.29, ALogP 2.15, HBA 6, HBD 2, PSA 106.68, QED 0.75
Compound (SMILES): COC(=O)c1cccc2nc(SCCCCCC(=O)Nc3c(C(C)C)cccc3C(C)C)oc12
InChIKey: CJTAIFZWIDBUSF-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 = 100 nM (pChEMBL 7)
Descriptors: MW 482.65, ALogP 7.15, HBA 6, HBD 1, PSA 81.43, QED 0.18
Compound (SMILES): COc1ccc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1OC
InChIKey: HMEWQUJGANVPQX-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 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 431.24, ALogP 3.13, HBA 5, HBD 1, PSA 84.94, QED 0.59
Compound (SMILES): COc1cc(CCCOC(C)=O)cc(-c2cc(CCCOC(C)=O)cc(OC)c2O)c1O
InChIKey: DSACCKKATGVKIR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Binding affinity to recombinant human N-terminal His-tagged TNKS2 (Ser959 to Gly1166 residues) expressed in Escherichia coli by surface plasmon resonance analysis
Measurement: Kd = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 446.5, ALogP 3.77, HBA 8, HBD 2, PSA 111.52, QED 0.4
Compound (SMILES): CC(C)Cc1ccc(C(C)c2nc3cc(OC(C)(C)C(=O)O)ccc3n2Cc2ccccc2Cl)cc1
InChIKey: RLANWNKGLXAWPG-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 505.06, ALogP 7.33, HBA 4, HBD 1, PSA 64.35, QED 0.26
Compound (SMILES): N#Cc1cc(-n2cc(-c3ccncc3)nn2)ccc1OCc1ccccc1
InChIKey: LJMDCVOVVSKEOV-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 = 44668.36 nM (pChEMBL 4.349999904632568)
Descriptors: MW 353.39, ALogP 3.78, HBA 6, HBD 0, PSA 76.62, QED 0.55
Compound (SMILES): CC1=CC[C@H]2[C@H](C1)c1c(O)cc(/C(C)=N\OCCCC#N)cc1OC2(C)C
InChIKey: BPUPSNATXJVJDE-QRHYHNLTSA-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 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 368.48, ALogP 5.05, HBA 5, HBD 1, PSA 74.84, QED 0.34
Compound (SMILES): O=C(Nc1cccc(Oc2ccccc2)c1)N1CCN(c2cccc3[nH]ccc23)CC1
InChIKey: WLVFAYCBIAGHBR-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 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 412.49, ALogP 5.31, HBA 3, HBD 2, PSA 60.6, QED 0.48
Compound (SMILES): CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1C[C@H](Nc1ncnc3c(Nc4ccc(S(C)(=O)=O)cc4)ncnc13)C2
InChIKey: CMRIZTPKMRPWTF-NNZMDNLPSA-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 525.64, ALogP 3.91, HBA 10, HBD 2, PSA 139.3, QED 0.5
Compound (SMILES): COc1cccc(-c2cc(COC(=O)COc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3)nn2-c2ccccc2)c1
InChIKey: AZLKNWBUFPHJFW-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 = 25520 nM (pChEMBL 4.590000152587891)
Descriptors: MW 574.59, ALogP 6.15, HBA 9, HBD 1, PSA 113.02, QED 0.2
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)CN(C)C(=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](Cc2cccc3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: PLFXHUZALLCATQ-AUBGXQRDSA-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 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 2325.82
Compound (SMILES): Cc1ccc(Nc2c(NCCCCCC(=O)NO)c(=O)c2=O)cc1
InChIKey: HHOKAWDQPZBUQF-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 = 0.057 nM (pChEMBL 10.239999771118164)
Descriptors: MW 331.37, ALogP 1.81, HBA 6, HBD 4, PSA 107.53, QED 0.24
Compound (SMILES): COc1cc(Nc2nc(N3CCC(NC(=O)c4ccc(C(=O)O)cn4)C3)nc3c2COC3)cc(OC)c1OC
InChIKey: UQTKQRXPJNVHPQ-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of SYK (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 25 mins
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 536.55, ALogP 2.38, HBA 11, HBD 3, PSA 157.26, QED 0.37
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@]4(C)C(O)c4ccc(C(F)(F)F)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: JXTRWFSPCWSJST-WECWCDFJSA-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 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 569.66, ALogP 6.06, HBA 5, HBD 1, PSA 51.16, QED 0.46
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NCCCc1ccc(O)c(O)c1
InChIKey: YFQLYWVWAAHWCE-KTKRTIGZSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at GPR119 (unknown origin)
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 431.66, ALogP 7.18, HBA 3, HBD 3, PSA 69.56, QED 0.12
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)CCCCCSc1nc2ccccc2o1
InChIKey: KAZWZIOZSCJEER-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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 424.61, ALogP 7.37, HBA 4, HBD 1, PSA 55.13, QED 0.27
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS(C)(=O)=O)NC(=O)C2=NO[C@H]3OCC[C@@H]23)c1
InChIKey: XBFTYIUJDHIRKZ-SXFUUEIQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 (unknown origin) using fluorogenic substrate
Measurement: Ki = 28758 nM (pChEMBL 4.539999961853027)
Descriptors: MW 588.68, ALogP 0.15, HBA 10, HBD 4, PSA 164.65, QED 0.24
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)CSc1nc2ccccc2[nH]1
InChIKey: XNOPKCICOJPXRR-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 367.52, ALogP 5.54, HBA 3, HBD 2, PSA 57.78, QED 0.56
Compound (SMILES): Cn1cc(C(=O)Oc2ccc(Cc3nnc4sc(-c5cnn(C)c5)nn34)cc2)cn1
InChIKey: QOIDZPFKBYWPQD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged human c-MET preincubated for 20 mins followed by [33P]-ATP addition and measured after 2 hrs by Hot-Spot kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.46, ALogP 2.13, HBA 11, HBD 0, PSA 105.02, QED 0.32
Compound (SMILES): COc1ccc(C2=C(c3ccc(OC)cc3)c3cc(C)ccc3C2=O)cc1
InChIKey: CGZBJYVKXXEAQL-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q83
Assay: Inhibition of recombinant human AlkBH3 assessed as reduction in formaldehyde release using 40-mer single N3-meC as substrate incubated for 60 mins followed by substrate addition measured after 15 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 356.42, ALogP 5.17, HBA 3, HBD 0, PSA 35.53, QED 0.65
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)CCC2N=C(c3ccccc3F)c3cc(Cl)ccc3NC2=O)cc1
InChIKey: OQWWWDUFCCGVSV-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 491.99, ALogP 6.35, HBA 3, HBD 2, PSA 70.56, QED 0.44
Compound (SMILES): CCC(C)Oc1ccc(-n2cc(-c3ccncc3)nn2)cc1C#N
InChIKey: KQQYYKGQORBPMQ-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 = 18197.01 nM (pChEMBL 4.739999771118164)
Descriptors: MW 319.37, ALogP 3.38, HBA 6, HBD 0, PSA 76.62, QED 0.72
Compound (SMILES): C=CC(=O)Nc1cccc(Cn2nc(-c3cnn(CCOC)c3)c3c(N)ncnc32)c1
InChIKey: UUGWYYZSWFPNMG-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 = 154.2 nM (pChEMBL 6.809999942779541)
Descriptors: MW 418.46, ALogP 2.09, HBA 9, HBD 2, PSA 125.77, QED 0.42
Compound (SMILES): CC(C)n1cc(C2=C(c3cn(C)c4ccccc34)C(=O)N(O)C2=O)c2ccccc21
InChIKey: DQMTUDZOBTYFRY-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 399.45, ALogP 4.38, HBA 5, HBD 1, PSA 67.47, QED 0.41
Compound (SMILES): CC(C)CCN(C(=O)CCl)c1cc(C(=O)NCc2ccc(F)cc2F)cc(C(F)(F)F)c1
InChIKey: GYGSTQXBECSDMQ-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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 476.87, ALogP 5.53, HBA 2, HBD 1, PSA 49.41, QED 0.4
Compound (SMILES): CC(=O)c1cccc(C[C@H](N)C(=O)O)c1
InChIKey: IBCKYXVMEMSMQM-JTQLQIEISA-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 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 207.23, ALogP 0.84, HBA 3, HBD 2, PSA 80.39, QED 0.72
Compound (SMILES): CC(=O)N1CCC(C(=O)Nc2sc3c(c2C(N)=O)CCC(C)C3)CC1
InChIKey: NQDRSVAXBTZEQB-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: Ki = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 363.48, ALogP 2.17, HBA 4, HBD 2, PSA 92.5, QED 0.86
Compound (SMILES): Cc1nc(-c2ccccn2)ncc1C(=O)Nn1ccc2c(C(F)(F)F)cccc21
InChIKey: ODQRICAVMWJRHI-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of HPGDS (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 397.36, ALogP 4.2, HBA 5, HBD 1, PSA 72.7, QED 0.56
Compound (SMILES): Cc1ccc(-c2cc(COC(=O)COc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3)nn2-c2ccccc2)cc1
InChIKey: SFRHXGFCKUOKCW-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 = 45040 nM (pChEMBL 4.349999904632568)
Descriptors: MW 558.59, ALogP 6.45, HBA 8, HBD 1, PSA 103.79, QED 0.21
Compound (SMILES): NC(=O)c1cnc2[nH]ccc2c1NC12CC3CC(CC(C3)C1)C2
InChIKey: XUWWTDITFKFAPU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human N-terminal His-tagged JAK2 catalytic domain (826 to 1132 residues) expressed in baculovirus expression system using Biotin-Lyn-Substrate2 after 1 hr by ELISA
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 310.4, ALogP 3.04, HBA 3, HBD 3, PSA 83.8, QED 0.81
Compound (SMILES): CCCC(=O)NCC(=O)N[C@@H](CC(C)C)B(O)O
InChIKey: TWMICFAHDJVJFW-VIFPVBQESA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate incubated for 10 mins followed by substrate addition measured after 1 hr by spectrofluorimetric method
Measurement: IC50 = 42.79 nM (pChEMBL 7.369999885559082)
Descriptors: MW 258.13
Compound (SMILES): O=C(N[C@@H](Cc1ccc(OCc2ccc(-c3ccccc3)cc2)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc2ccccc2c1
InChIKey: MZTDRYAEWMJXGC-BHVANESWSA-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 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 720.2, ALogP 7.49, HBA 7, HBD 2, PSA 144.71, QED 0.1
Compound (SMILES): COc1ccc(/C=C/C=C2\SC(NC3=NN(C(C)=O)C(C)(c4ccccc4)S3)=NC2=O)cc1
InChIKey: GGPRILSFJGQRPO-SKRUYSPESA-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 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 478.6, ALogP 4.55, HBA 7, HBD 1, PSA 83.36, QED 0.65
Compound (SMILES): Clc1ccc(C[n+]2ccc(Cn3c4ccccc4c4ccccc43)cc2)cc1.[Cl-]
InChIKey: YSPYIOPBDMLPNR-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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 383.9, ALogP 5.83, HBA 1, HBD 0, PSA 8.81, QED 0.35
Compound (SMILES): Cn1ncc2ccc(Nc3n[nH]c4cccnc34)cc21
InChIKey: RHWLMWAVSZGUAT-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 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 264.29, ALogP 2.59, HBA 5, HBD 2, PSA 71.42, QED 0.58
Compound (SMILES): C[C@H](Cc1ccc(OCc2ccccc2C#N)cc1)N(C)CC(=O)O
InChIKey: NPVGQRYYHIGFEH-OAHLLOKOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells using benzylamine as substrate preincubated for 1 hr followed by substrate addition and measured after 30 mins by resazurin dye-based fluorescence assay
Measurement: IC50 = 14086 nM (pChEMBL 4.849999904632568)
Descriptors: MW 338.41, ALogP 3.08, HBA 4, HBD 1, PSA 73.56, QED 0.8
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: KTEQAUXKLYRSOK-JFERZGRSSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Displacement of F-14 from Keap1 Kelch domain (unknown origin) expressed in Escherichia coli BL21 (DE3) after 15 mins by fluorescence polarization assay
Measurement: Ki = 47.7 nM (pChEMBL 7.320000171661377)
Descriptors: MW 924.92, ALogP -5.55, HBA 16, HBD 14, PSA 439.53, QED 0.07
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)Nc1cccc(C(F)(F)F)c1
InChIKey: INIDMJDQFBLWHR-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 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 347.34, ALogP 4.55, HBA 1, HBD 3, PSA 56.92, QED 0.64
Compound (SMILES): N#Cc1cccc(-c2ccc(S(=O)(=O)[C@H]3CC[C@H](Nc4ccc(C(F)(F)F)cn4)CC3)cc2)c1
InChIKey: GIKWRUQGUQLUEY-AFARHQOCSA-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 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 485.53, ALogP 5.84, HBA 5, HBD 1, PSA 82.85, QED 0.49
Compound (SMILES): Cn1nc(C2CC2)c2ccc(Nc3n[nH]c4cccnc34)cc21
InChIKey: KFHLKGASZJEOJF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium mobilization preincubated for 142 secs followed by EC20 glutamate addition and subsequent EC80 glutamate addition after 147 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 304.36, ALogP 3.47, HBA 5, HBD 2, PSA 71.42, QED 0.61
Compound (SMILES): Cc1cc(SC(Cc2c(Cl)cccc2Cl)c2ccc(-c3cc(F)c(F)c(F)c3)cc2)ccc1OCC(=O)O
InChIKey: MLQBPOZXOZBGDK-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 577.45, ALogP 8.93, HBA 3, HBD 1, PSA 46.53, QED 0.16
Compound (SMILES): O=C([O-])c1cccc(NC(=O)c2c3c(n4ccccc24)C(=O)c2cccnc2C3=O)c1.[K+]
InChIKey: LFRCOLWAQPXABN-UHFFFAOYSA-M
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant TDO (unknown origin) assessed as reduction in N-formylkynurenine formation using L-Tryptophan as substrate after 75 mins by UV absorption method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.37, ALogP 3.06, HBA 6, HBD 2, PSA 117.84, QED 0.47
Compound (SMILES): COC(=O)C[C@H](Cc1ccc(OCc2ccccc2)cc1)N(C)CC(=O)O
InChIKey: RESRLMJSUFWZIS-SFHVURJKSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells using benzylamine as substrate preincubated for 1 hr followed by substrate addition and measured after 30 mins by resazurin dye-based fluorescence assay
Measurement: IC50 = 7928 nM (pChEMBL 5.099999904632568)
Descriptors: MW 371.43, ALogP 2.76, HBA 5, HBD 1, PSA 76.07, QED 0.65
Compound (SMILES): Cl.N[C@@H](Cc1ccc(OC(=O)NCCc2ccc(O)c(O)c2)cc1)C(=O)O
InChIKey: CELSESRXHBYWPV-UQKRIMTDSA-N
Target: Large neutral amino acids transporter small subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01650
Assay: Inhibition of LAT1-mediated [14C]-L-leucine uptake in human MCF7 cells after 5 mins by liquid scintillation counting method
Measurement: IC50 = 27700 nM (pChEMBL 4.559999942779541)
Descriptors: MW 360.37, ALogP 1.38, HBA 6, HBD 5, PSA 142.11, QED 0.47