lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc2scnc2c1)[C@H]1CCN(S(=O)(=O)c2ccc3c(c2)CCO3)C1
InChIKey: BRMNBWQFOPPKRW-AWEZNQCLSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO cells in the presence of acetylcholine by calcium mobilisation assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 429.52, ALogP 2.88, HBA 6, HBD 1, PSA 88.6, QED 0.69
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1ccc(CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1)C(=O)O)C(=O)O
InChIKey: GFHWHTNWHRQVFU-IGMOWHQGSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to PSMA in human LNCaP cells after 45 mins in presence of 68Ga-labeled PSMA-10 by gamma counting assay
Measurement: Ki = 1.81 nM (pChEMBL 8.739999771118164)
Descriptors: MW 1036.11
Compound (SMILES): Cc1cc(Nc2cc(C)[nH]n2)nc(Oc2ccc([N+](=O)[O-])cc2)n1
InChIKey: AYIQXBIDBOWZAJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of VPS34 (unknown origin)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 326.32, ALogP 3.26, HBA 7, HBD 2, PSA 118.86, QED 0.55
Compound (SMILES): O=c1c2cncn2c2c(Cl)cc(Cl)cc2n1Cc1cccnc1
InChIKey: KNURUKDSCWMMSN-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Displacement of flumazenil from alpha5 GABAA receptor (unknown origin)
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 345.19, ALogP 3.4, HBA 5, HBD 0, PSA 52.19, QED 0.56
Compound (SMILES): COc1ccc(C)cc1NC(=O)OC1CC2CCCC(C1)N2CCCCCCCCCCS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIKey: NFAICZMVPYUPBT-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 assessed as inhibition constant by Wallac 1450 MicroBeta liquid scintillation counter
Measurement: Ki = 1.055 nM (pChEMBL 8.979999542236328)
Descriptors: MW 677.95, ALogP 8.75, HBA 7, HBD 1, PSA 88.18, QED 0.15
Compound (SMILES): CCOC(=O)/C=C\C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: WISLRZADXFYSET-QGHQMRJLSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: IC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 494.59, ALogP 3.74, HBA 6, HBD 2, PSA 110.8, QED 0.32
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)C=C[C@@]43CI)[C@@H]1CCC2=O
InChIKey: BBPKYGOVOAFXCY-BGJMDTOESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 4698.94 nM (pChEMBL 5.329999923706055)
Descriptors: MW 408.28, ALogP 4.05, HBA 2, HBD 0, PSA 34.14, QED 0.48
Compound (SMILES): O=C(CNc1nc(Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)nc(N2CCOCC2)n1)Nc1ccc(F)cc1
InChIKey: XVWCVHBBNMWBSE-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) using Gly-Pro-AMC as substrate incubated for 20 mins by spectroscopic analysis
Measurement: IC50 = 2.32 nM (pChEMBL 8.630000114440918)
Descriptors: MW 585.65, ALogP 2.9, HBA 12, HBD 4, PSA 163.36, QED 0.22
Compound (SMILES): CC(Oc1ccc(F)cc1F)(C(=O)Nc1nc(CC(=O)O)c(Cl)s1)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: GFBOPUAFDNRAFW-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as increase in maximal activation by measuring accumulation of NADH in presence of S0.5 of glucose and NAD by plate reader analysis
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 600.07, ALogP 4.81, HBA 7, HBD 2, PSA 125.9, QED 0.36
Compound (SMILES): N#Cc1c(Nc2nccc3nc(CNCCO)cnc23)cccc1C1=CCCCC1
InChIKey: ITQPRFLARYBXBS-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 400.49, ALogP 3.68, HBA 7, HBD 3, PSA 106.75, QED 0.52
Compound (SMILES): Cc1ccc(Cl)cc1Nc1cc(Cl)c2nonc2c1[N+](=O)[O-]
InChIKey: UYPPZDBHEFQPQJ-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of human TNF-alpha secretion stimulated by LPS
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 339.14, ALogP 4.49, HBA 6, HBD 1, PSA 94.09, QED 0.56
Compound (SMILES): CCOC(=O)c1csc(NC(=S)Nc2ccc(Cl)cc2)n1
InChIKey: IAADQZABURCMJD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 341.85, ALogP 3.78, HBA 5, HBD 2, PSA 63.25, QED 0.65
Compound (SMILES): CC(=O)N1c2cnc(NC(=O)OCC(C)(C)C)nc2C2(CCC(F)(F)CC2)C1(C)C
InChIKey: MYYNESYILJSLRM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21463
Assay: Antagonist activity at TSHR in rat FRTL-5 cells assessed as reduction in cAMP production incubated for 2 hrs by Eu-cAMP tracer based TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 424.49, ALogP 4.66, HBA 5, HBD 1, PSA 84.42, QED 0.75
Compound (SMILES): NC[C@]1(c2ccsc2)[C@@H]2CCN(c3cnc4c(-c5cccc(Cl)c5Cl)n[nH]c4n3)C[C@@H]21
InChIKey: NNHSFUJHEDZYGF-GTQRCTGISA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of recombinant human SHP2 using IRS1 peptide and DiFMUP as substrate incubated for 30 mins followed by DiFMUP addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 471.42, ALogP 4.74, HBA 6, HBD 2, PSA 83.72, QED 0.45
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc(Br)cc2C(=O)OC)c1=O
InChIKey: BLMCTWKAMLFLPV-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP-4
Measurement: IC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 489.37, ALogP 1.56, HBA 8, HBD 1, PSA 99.56, QED 0.51
Compound (SMILES): COc1cc2c(Nc3ccc(Oc4ccccc4)c(Cl)c3)ncnc2cc1OCC1CCN(C)CC1
InChIKey: VHRQMIUJONAZQK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) expressed in Bac-to-Bac baculovirus expression system measured after 2 hrs by ELISA method
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 505.02, ALogP 6.55, HBA 7, HBD 1, PSA 68.74, QED 0.29
Compound (SMILES): N#C[C@@H]1C[C@H](c2cscn2)CN1C(=O)[C@@H](N)CF
InChIKey: WYPOEFXUTVSEQW-CIUDSAMLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP-4 (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 268.32, ALogP 0.65, HBA 5, HBD 1, PSA 83.01, QED 0.87
Compound (SMILES): Cc1ccc(NC(=O)[C@@H]2CC[C@H](CN3CCN(C)CC3)C2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: CYDVCCLKFOWUEI-FCHUYYIVSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 485.64, ALogP 4.19, HBA 7, HBD 2, PSA 86.28, QED 0.52
Compound (SMILES): c1ccc(-c2nc([C@H]3OC[C@@H](CCCCN4CCSCC4)CO3)[nH]c2-c2ccccc2)cc1
InChIKey: UHHFXYUTIIVKOG-ZSQTZEJBSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT in human THP-1
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 463.65, ALogP 5.62, HBA 5, HBD 1, PSA 50.38, QED 0.44
Compound (SMILES): CCc1c(-c2cccc(NC(C)=O)c2)cnc(N)c1-c1cccs1
InChIKey: QLYQBSGHQOFVIF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rho110 as substrate incubated for 1 hrs
Measurement: IC50 > 63300 nM (pChEMBL 4.198999881744385)
Descriptors: MW 337.45, ALogP 4.58, HBA 4, HBD 2, PSA 68.01, QED 0.73
Compound (SMILES): C=C(C)[C@@H]1CCC(CO)=C[C@H]1c1c(O)cc(CCCCC)cc1O
InChIKey: ZELUXPWDPVXUEI-ZWKOTPCHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]HU-243 from Sabra rat brain synaptosome CB1 receptor assessed as inhibition constant incubated for 90 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 330.47, ALogP 4.82, HBA 3, HBD 3, PSA 60.69, QED 0.5
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1nn(-c2ccc(Cl)cc2)c(-n2cccc2)c1C)C(C)(C)C
InChIKey: ZSBAWHVOPVETKP-GOSISDBHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-WIN55212-2 from CB1R in rat brain membranes incubated for 60 mins by radioligand competitive binding assay
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 427.94, ALogP 3.52, HBA 5, HBD 2, PSA 80.95, QED 0.65
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4ccn(S(=O)(=O)c5cccc6c5OCO6)c4n3)cc2)CC1
InChIKey: KCMWURGRMHZGSV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) using TK as substrate incubated for 1 hr in presence of biotin/ATP by HTRF assay
Measurement: IC50 = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 492.56, ALogP 2.89, HBA 10, HBD 1, PSA 101.82, QED 0.45
Compound (SMILES): O=c1c2cncn2c2cc(Cl)ccc2n1Cc1cccnc1
InChIKey: KIVKJQGRWMEINA-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Displacement of flumazenil from alpha5 GABAA receptor (unknown origin)
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 310.74, ALogP 2.75, HBA 5, HBD 0, PSA 52.19, QED 0.57
Compound (SMILES): COc1ccc(OC)c(-n2nnc(C(=O)Nc3ccc(NC(C)=O)c(C(C)(C)C)c3)c2C)c1
InChIKey: WXTYBYNTGUMSBE-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of BODIPY FL vindoline binding to recombinant human GST-tagged PXR LBD (111 to 434 residues) expressed in baculovirus infected insect cells incubated for 1 mins under shaking condition followed by 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 451.53, ALogP 4.1, HBA 7, HBD 2, PSA 107.37, QED 0.58
Compound (SMILES): C=CC(=O)N1CCN(c2nc(NCCCN3CCN(CCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1
InChIKey: HIBGKXYCBQYVSE-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Displacement of dBET6 from CRBN (unknown origin) transfected in BRD4 BD2-GFP mCherry report cells incubated for 5 hrs
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 917.44, ALogP 5.11, HBA 13, HBD 4, PSA 183.65, QED 0.07
Compound (SMILES): O=C(Nc1ccccc1CCCCCc1ccccc1C(=O)O)c1ccc(F)cc1
InChIKey: BQZGFVXXYNNSTP-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of human MCT4 in human MDA-MB-231 cells assessed as inhibition of lactate efflux preincubated for 30 mins followed by D(+)glucose and measured after 4 hrs by dialysis based UHPLC-ESI-Q-Orbitrap-MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 405.47, ALogP 5.73, HBA 2, HBD 2, PSA 66.4, QED 0.45
Compound (SMILES): O=C(CCCCCCN1CC(=O)N2[C@H](c3ccc(Cl)cc3)c3[nH]c4ccccc4c3C[C@@H]2C1=O)NO
InChIKey: YVRLCCSJPFSYRG-ATIYNZHBSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 509.01, ALogP 3.96, HBA 4, HBD 3, PSA 105.74, QED 0.24
Compound (SMILES): COc1ccc(-c2cnccc2-c2cnc(C(=O)C(C)C)s2)c(C(F)(F)F)c1
InChIKey: KLYBRRHNJXSSSZ-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of human LIMK1 (321 to 647 residues) expressed in Sf9 cells using dextrin as substrate incubated for 30 mins by micro-scintillation fluid method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 406.43, ALogP 5.74, HBA 5, HBD 0, PSA 52.08, QED 0.51
Compound (SMILES): O=C(COC(=O)c1ccc(NC(=O)c2cc3ccccc3s2)cc1)c1ccc(Cl)cc1
InChIKey: NHSSEYYHQNZEDM-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of SENP1 (unknown origin)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 449.92, ALogP 5.85, HBA 5, HBD 1, PSA 72.47, QED 0.3
Compound (SMILES): CC(C)=CCN1CC[C@@]2(C)c3cc(F)ccc3C[C@H]1[C@H]2C
InChIKey: SHBWFWVQWMKEMZ-MDASCCDHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane assessed as inhibition constant measured for 150 mins
Measurement: Ki = 1.48 nM (pChEMBL 8.829999923706055)
Descriptors: MW 287.42, ALogP 4.32, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): N=C(N)N1CCc2cc(NC(=O)c3ccccc3)ccc2C1
InChIKey: RXCJMFGEAHHLMH-UHFFFAOYSA-N
Target: Transmembrane protease serine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15393
Assay: Inhibition of TMPRSS2 (106 to 492 residues) (unknown origin) using Boc-QAR-AMC as substrate measured for 20 mins by spectrophotometer analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 294.36, ALogP 2.19, HBA 2, HBD 3, PSA 82.21, QED 0.59
Compound (SMILES): N#CC1=C(N)Oc2ccccc2C1c1cc2ccccc2n2nnnc12
InChIKey: KBOCOBZQLIOPHG-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human DNA topoisomerase 1 incubated for 2 hrs by ELISA
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 340.35, ALogP 2.5, HBA 7, HBD 1, PSA 102.12, QED 0.57
Compound (SMILES): CCCCCCCCS(=O)(=O)NC[C@]1(C)O[C@@H]2CO[C@H]3N2[C@@H]1O[C@@]3(C)CNS(=O)(=O)CCCCCCCC
InChIKey: RATYEQBHVVOPSV-OYHZZYGJSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at OX2R (unknown origin) expressed in CHO cells by cell based calcium assay
Measurement: EC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 581.84, ALogP 3.43, HBA 8, HBD 2, PSA 123.27, QED 0.21
Compound (SMILES): N#Cc1cn(CCc2ccccc2)c2c(N3CCN(CCc4c[nH]c5ccccc45)CC3)ncnc12
InChIKey: MCALTFNNQVBTNB-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) incubated for 30 mins by calcein AM analysis
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 475.6, ALogP 4.39, HBA 6, HBD 1, PSA 76.77, QED 0.38
Compound (SMILES): CCn1nnc(-c2sc(-c3cnccn3)nc2O)n1
InChIKey: VVRXOSBNSPBLKU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition of human TRPM8 expressed in HEK293 cells assessed as reduction in ethyl 4-methoxy-2-phenylthiazole-5-carboxylate induced Ca2+ efflux preincubated for 5 mins followed by ethyl 4-methoxy-2-phenylthiazole-5-carboxylate addition and measured for 3 mins by FLIPR assay
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 275.3, ALogP 0.98, HBA 9, HBD 1, PSA 102.5, QED 0.76
Compound (SMILES): CC(C)(O)[C@H]1CC2(C[C@H](NC(=O)c3cnc4nc(C5CC5)ccc4c3)C2)C1
InChIKey: WLMQWGKJPSXGSJ-VHPWLNBFSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE3 cells assessed as reduction in PGD2 production using PGH2 as substrate by RapidFire High Throughput Mass spectrometry
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 365.48, ALogP 3.57, HBA 4, HBD 2, PSA 75.11, QED 0.87
Compound (SMILES): C=CC(=O)N1CC2(CC(n3nc(-c4cccnc4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3CC#N)C2)C1
InChIKey: OLAUFQPTWMOAEX-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Scintillation Proximity Assay (SPA): Assays were run using 384-well plates (781207/Greiner) in which one column was designated as the high signal (no inhibition) control, and contained DMSO with no test compound, and another column was designated as the low signal control (maximal inhibition), and contained no protein. Serial dilutions of compounds to be tested were added to the assay plate (resulting in duplicate 11-point dose response with semi-log compound dilutions from 50 μM to 0.5 nM or from 5 μM to 0.05 nM for the most potent compounds). A 1/20 isotopic dilution of labeled (Compound B) and non-labeled covalent (Compound A) probe was prepared and added to all wells on the plate. The reaction was started by addition of KRasG12C (M1-K169, biotinylated on the N-terminus) to the compounds and incubated for 2 hours with continuous agitation allowing for full modification of KRasG12C with probe or test compounds. Final concentrations in an assay volume of 40 μL were 10 nM KRasG12C, 25 nM radio-ligand and 475 nM unlabelled ligand. The assay buffer contained 20 mM Tris-HCl pH 7.5 (Invitrogen), 150 mM NaCl (Sigma Aldrich), 0.1 mM MgCl2 (Sigma Aldrich), and 0.01% Tween-20 (Sigma Aldrich). Following addition of 50 μL of a 400 μg/ml. suspension of streptavidin-coated YSi beads (Perkin Elmer), plates were incubated for a further 30 min with continuous agitation before reading the plates on a scintillation counter (Topcount NXT 384 (Packard).
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 497.99, ALogP 4.87, HBA 6, HBD 1, PSA 103.49, QED 0.4
Compound (SMILES): Cc1cccc(-c2[nH]c(NCc3ccccc3F)nc2-c2ccc3[nH]ncc3c2)n1
InChIKey: XGYTZLCMKMZKDJ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 by Kinase Glo luminescence assay
Measurement: IC50 = 88.3 nM (pChEMBL 7.050000190734863)
Descriptors: MW 398.45, ALogP 5.07, HBA 4, HBD 3, PSA 82.28, QED 0.39
Compound (SMILES): Cc1ccc(-c2noc(-c3cccc(OCC4CCN(Cc5ccc(C(F)(F)F)cc5)CC4)c3)n2)cn1
InChIKey: IHIQYDMXXQKQSS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC and BTC iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by DTNB reagent based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 508.54, ALogP 6.42, HBA 6, HBD 0, PSA 64.28, QED 0.29
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CCC(=O)NC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: KNRXJZSVIQESFG-AGUALJOGSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Activation of human 3X-HA N-tagged OTR expressed in CHO-K1 cells incubated for 10 mins by cell Western assay
Measurement: EC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 1192.29
Compound (SMILES): N[C@@](CCCCB(O)O)(C(=O)O)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIKey: RLPKENIQQACFGX-GOSISDBHSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of recombinant human ARG1 expressed in Escherichia coli using L-arginine hydrochloride as substrate incubated for 1 hr by colorimetric assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 417.14
Compound (SMILES): Cc1cc(OCc2nc(N)nc(NCCc3c(F)cccc3F)n2)cc(N2CCCC2=O)c1
InChIKey: HPFRLIWIGMCXHK-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at N-terminal FLAG tagged human FFAR1 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 454.48, ALogP 3.4, HBA 7, HBD 2, PSA 106.26, QED 0.54
Compound (SMILES): Nc1c(C(=O)Nc2cccc(F)c2)nnn1Cc1ccc(CN2CCOCC2)cc1
InChIKey: UZJUWFBFPZFQTI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG potassium channel by Q-patch clamp assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 410.45, ALogP 2.13, HBA 7, HBD 2, PSA 98.3, QED 0.65
Compound (SMILES): Fc1ccc([C@H]2c3ccccc3CCN2C2=NC[C@H]([C@@H]3CCNC3)O2)cc1
InChIKey: ZNHLSEAWMMUMJY-UIFIKXQLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 365.45, ALogP 3.14, HBA 4, HBD 1, PSA 36.86, QED 0.89
Compound (SMILES): Cc1ccc(NC(=O)Cn2cc(-c3ccc4c(NC(=O)c5ccc(N6CCNCC6)cc5)n[nH]c4c3)cn2)cc1C(F)(F)F
InChIKey: JLABYBQNTJICLV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 602.62, ALogP 5.05, HBA 7, HBD 4, PSA 119.97, QED 0.21
Compound (SMILES): CCn1c(-c2cn(C)nc2N)nc2cnccc21
InChIKey: HJSXWRITAPSVFU-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibition of MSK-1 (unknown origin)
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 242.29, ALogP 1.43, HBA 6, HBD 1, PSA 74.55, QED 0.74
Compound (SMILES): COc1ccc(C[C@@H](CC(=O)CC(C)(C)N)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)CC(CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)cc1
InChIKey: XGJIQFLQIRKWDZ-AKVUPKOTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 654.89, ALogP 4.7, HBA 8, HBD 5, PSA 167.63, QED 0.14
Compound (SMILES): COC[C@@H](NC(=O)C1(C)CCCCC1)C(=O)Nc1nnc(Cc2ccc(C#N)cc2)s1
InChIKey: DVBUAOJHKNRIQS-QGZVFWFLSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 21 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK80
Assay: Inhibition of human full length USP21 using Btn-Ahx-PNIRFLD-K(Ubi)-LPQQT-GD-amide as substrate preincubated for 15 to 20 mins followed by substrate addition and measured after 25 mins by HTRF assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 441.56, ALogP 3.04, HBA 7, HBD 2, PSA 117, QED 0.65
Compound (SMILES): O=C(c1cc([N+](=O)[O-])c(Sc2c(Cl)cncc2Cl)s1)N1CCS(=O)(=O)CC1
InChIKey: SWTTZUZTQQZOOV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-EKL as substrate by SDS-PAGE assay
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 468.37, ALogP 3.38, HBA 8, HBD 0, PSA 110.48, QED 0.5
Compound (SMILES): Cc1cc(N2CCN(C(=O)c3ccccc3C)CC2)nc(N2CCOCC2)n1
InChIKey: JZFZOTVZZGJFEB-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Chaperone activity at GCase N370S GBA mutant in patient derived fibroblast cell using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate assessed as substrate cleavage by measuring concentration required for maximal response incubated for 5 days by fluorescence based assay
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 381.48, ALogP 1.89, HBA 6, HBD 0, PSA 61.8, QED 0.81
Compound (SMILES): Cc1ccc(NC(=O)CCc2cn(Cc3ccc4oc(-c5ccccc5)cc(=O)c4c3)nn2)cc1
InChIKey: BLJGUCNAQPUJDO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B by fluorescence spectrophotometry assay
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 464.53, ALogP 4.98, HBA 6, HBD 1, PSA 90.02, QED 0.37
Compound (SMILES): Cc1nc2cc(-c3ccccc3)nn2c(-c2ccc(Cl)cc2Cl)c1CO
InChIKey: FYMFMPRTZSPHDV-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP-8 (unknown origin)
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.27, ALogP 5.17, HBA 4, HBD 1, PSA 50.42, QED 0.53
Compound (SMILES): CCCCC(CC)c1cc(CC(P(=O)(OC(C)C)OC(C)C)P(=O)(OC(C)C)OC(C)C)cc(C(C)(C)C)n1
InChIKey: KTYYMUJLVLBTCG-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Induction of HMGCR degradation in HEK293 cells incubated for 4 hrs by luciferase based assay
Measurement: EC50 = 990 nM (pChEMBL 6)
Descriptors: MW 589.74, ALogP 10.02, HBA 7, HBD 0, PSA 83.95, QED 0.17
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](C)C(N)=O
InChIKey: KCNKCIVFMRBBHQ-NBXQFYRJSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Agonist activity at mouse GCGR expressed in CHO cells assessed as increase in cAMP accumulation
Measurement: EC50 = 1.44 nM (pChEMBL 8.84000015258789)
Descriptors: MW 4476.03
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Br)c(Nc4ccc5ncccc5c4)n3)cc2)CC1
InChIKey: XCKNXFDIDBDRKP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) expressed in baculovirus expression system by ELISA
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 490.41, ALogP 5.03, HBA 7, HBD 2, PSA 69.21, QED 0.41
Compound (SMILES): Cc1ccc2c(=O)[nH]c(-c3ccc(C4(O)COC4)cc3)cn12
InChIKey: JXORYUCIOICGOX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 (unknown origin) using biotinylated NAD as substrate assessed as inhibition of autoPARsylation activity incubated for 1 hr by ELISA
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 296.33, ALogP 1.82, HBA 4, HBD 2, PSA 66.73, QED 0.76
Compound (SMILES): O=C1CC(O)(C(F)(F)F)c2c(-c3cccc(C(F)(F)F)c3)n[nH]c2N1
InChIKey: ZZXUVFZHMDAWBF-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 receptor assessed as inhibition of LPS-induced calcium release
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 365.23, ALogP 3.19, HBA 3, HBD 3, PSA 78.01, QED 0.68
Compound (SMILES): Cc1c(NC2CCOCC2)nc(-c2cccc(CNC(=O)[C@@H](N)CO)c2)nc1-c1ccccc1
InChIKey: GMZSNLNDLMEATA-QFIPXVFZSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human CARM1 (140 to 480 residues) incubated for 15 mins measured after 60 min by AlphaLISA assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 461.57, ALogP 2.65, HBA 7, HBD 4, PSA 122.39, QED 0.41
Compound (SMILES): COc1ccc([C@@H]2CN3C(=O)CON=C3[C@H]2NC(=O)Nc2ccc(F)cc2)cc1
InChIKey: BBXVPYPZPDWPPA-WMZOPIPTSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) assessed as increase in calcium flux
Measurement: EC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 398.39, ALogP 2.29, HBA 5, HBD 2, PSA 92.26, QED 0.83
Compound (SMILES): Cc1noc(-c2ccc(CCN3CCC(Nc4nc5ccccc5n4Cc4ccc(C(F)(F)F)nc4)CC3)cc2)n1
InChIKey: LBKMUYIMXCCFRS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells by Q-patch clamp assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 561.61, ALogP 5.98, HBA 8, HBD 1, PSA 84.9, QED 0.25
Compound (SMILES): Cn1cnc2c1c(=O)n(CC(=O)Nc1ccc(S(=O)(=O)Nc3ncccn3)cc1)c(=O)n2C
InChIKey: KTYWNUWPRNQPLS-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of MBP tagged recombinant SARS-CoV-2 main protease using DABCYL-KTSAVLeu(13C6,15N)-Q as substrate incubated for 2 to 3 hrs by mass spectrometric analysis
Measurement: IC50 = 8060 nM (pChEMBL 5.090000152587891)
Descriptors: MW 470.47, ALogP -0.34, HBA 11, HBD 2, PSA 162.87, QED 0.39
Compound (SMILES): Cn1nc(-c2ccnc(N)n2)c2cc(C#CC(C)(C)O)ncc21
InChIKey: LQLYIUVXYYAOKA-UHFFFAOYSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of GST-tagged TTBK1 (1 to 421) (unknown origin) using DNA Topoisomerase 2-alpha-Thr1342 as substrate incubated for 15 mins followed by ATP addition and further incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 308.35, ALogP 1.13, HBA 7, HBD 2, PSA 102.74, QED 0.65
Compound (SMILES): CCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)c4c(nc3c2)CCC(CCN)C4)CC1
InChIKey: QBFHKMLGWMKBPX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of SMYD3 (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 458.99, ALogP 3.65, HBA 5, HBD 1, PSA 88.76, QED 0.74
Compound (SMILES): O=C(NCc1cn(Cc2ccc3oc(-c4ccccc4)cc(=O)c3c2)nn1)c1ccc(Cl)cc1
InChIKey: VJGNXBGJGDHMHG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B by fluorescence spectrophotometry assay
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 470.92, ALogP 4.68, HBA 6, HBD 1, PSA 90.02, QED 0.39
Compound (SMILES): C[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C(O)CC[C@@H]23)[C@@]2(C)CCCC=C12
InChIKey: SNJUIXSSEIVANC-SRWFMXFCSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 260.02 nM (pChEMBL 6.579999923706055)
Descriptors: MW 288.48, ALogP 4.95, HBA 1, HBD 1, PSA 20.23, QED 0.63
Compound (SMILES): C=CC(=O)N1CCC([C@H]2CCNc3c(C(N)=O)c(-c4cc(OC)c(Br)c(OC)c4)nn32)CC1
InChIKey: SRXKFAPDNBKKAP-OAHLLOKOSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal His-tagged recombinant human BTK (393 to 659 residues) expressed in baculovirus infected Sf9 cells using Biotin-AVLESEEELYSSARQ-NH2 as substrate preincubated for 1 hrs followed by substrate addition in presence of ATP at Km concentration and measured after 1 hrs by TR-FRET assay
Measurement: IC50 = 95.4 nM (pChEMBL 7.019999980926514)
Descriptors: MW 518.41, ALogP 3.21, HBA 7, HBD 2, PSA 111.71, QED 0.57
Compound (SMILES): C[C@H]1CCN(C(=O)CC#N)C[C@H]1n1ccc2cnc3[nH]ccc3c21
InChIKey: UQVAOELSLJXOMB-SWLSCSKDSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 321.38, ALogP 2.84, HBA 4, HBD 1, PSA 77.71, QED 0.79
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3c(N4CCOCC4C)cc(C(=O)O)cc3s2)c(Cl)c1Cl
InChIKey: BYYFORUHJRHMMU-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 469.35, ALogP 4.42, HBA 6, HBD 3, PSA 107.55, QED 0.52
Compound (SMILES): COCCCN1CCC(c2nc(-c3nn(C(C)C)c4ccccc34)no2)CC1
InChIKey: TYWMQHGBVMHQTO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Partial agonist activity at human 5HT4E receptor expressed in CHO cells assessed as cAMP accumulation incubated for 4 hrs by luciferase reporter gene luminescence assay
Measurement: EC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 383.5, ALogP 3.88, HBA 7, HBD 0, PSA 69.21, QED 0.58
Compound (SMILES): Cc1nc(Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)c2c3c(sc2n1)CC(C)(C)CC3
InChIKey: CZEYZCDWWQWJEJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at beta-galactosidase fused human GPR55 expressed in CHO cells assessed as inhibition of LPI-induced receptor activation by measuring beta-arrestin 2 recruitment incubated for 90 mins by PathHunter chemiluminescence based assay
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 497.65, ALogP 5.66, HBA 8, HBD 2, PSA 110.01, QED 0.37
Compound (SMILES): CCOC(=O)COc1cc(F)cc(CN(CCCn2c(CCOC)nc3c(N)nc4ccccc4c32)C(=O)CN(CC)CC)c1
InChIKey: JTJZPGUJTZAFSS-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 40.3 nM (pChEMBL 7.389999866485596)
Descriptors: MW 622.74, ALogP 4.2, HBA 10, HBD 1, PSA 125.04, QED 0.17
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1nc2ccccc2c2c1CCOc1ccccc1-2
InChIKey: UAYSXPKZZHOICJ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat brain cortex membrane incubated for 120 mins by liquid scintillation spectrometer method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 394.47, ALogP 5.11, HBA 3, HBD 0, PSA 42.43, QED 0.48
Compound (SMILES): O=C(O)c1ccc2c(c1)Oc1ccc(OCc3c(-c4ccccc4OC(F)(F)F)noc3C3CC3)nc1C1(CC1)C2
InChIKey: LSXGXKRGTMLNJP-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin) incubated for 15 mins by dual-luciferase reporter assay
Measurement: EC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 564.52, ALogP 7.17, HBA 7, HBD 1, PSA 103.91, QED 0.25
Compound (SMILES): O=C(c1cccnc1Cl)N(Cc1ccc(NS(=O)(=O)O)cc1)c1nc(-c2ccccc2)cs1
InChIKey: CJJTVPXKJCZYFM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibition of recombinant human PTPbeta using DiFMUP as substrate preincubated for 10 mins followed by substrate addition and measured after 2 hrs
Measurement: IC50 = 2976 nM (pChEMBL 5.53000020980835)
Descriptors: MW 500.99, ALogP 4.92, HBA 6, HBD 2, PSA 112.49, QED 0.27
Compound (SMILES): CC(=O)N1c2cnc(NC(=O)OCC(C)(C)C)nc2C2(CCCCC2)C1(C)C
InChIKey: IMAMZGOYNNFNBX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21463
Assay: Antagonist activity at TSHR in rat FRTL-5 cells assessed as reduction in cAMP production incubated for 2 hrs by Eu-cAMP tracer based TR-FRET assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 388.51, ALogP 4.42, HBA 5, HBD 1, PSA 84.42, QED 0.81
Compound (SMILES): NC[C@]1(c2ccccn2)[C@@H]2CCN(c3cnc(Sc4cccnc4C(F)(F)F)c(N)n3)C[C@@H]21
InChIKey: FMABUPYDOZNAOC-YPENRWOSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of recombinant human SHP2 using IRS1 peptide and DiFMUP as substrate incubated for 30 mins followed by DiFMUP addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 473.53, ALogP 3.37, HBA 8, HBD 2, PSA 106.84, QED 0.58
Compound (SMILES): CCC(=O)N(CCN1CCC(N(C)Cc2ccccc2)C1)c1ccccc1
InChIKey: OWEZLUIWVUKMPH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human mu opioid receptor expressed in CHO-K1 cells membrane incubated for 60 mins by MicroBeta scintillation counter assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 365.52, ALogP 3.64, HBA 3, HBD 0, PSA 26.79, QED 0.71
Compound (SMILES): CCC(c1ccccc1)c1c(O)c2ccc(OC)cc2oc1=O
InChIKey: CCPGCKQLIHGSCJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Ability to inhibit HIV protease purified and refolded from Escherichia coli inclusion bodies
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 310.35, ALogP 4.05, HBA 4, HBD 1, PSA 59.67, QED 0.74
Compound (SMILES): O=C(/C=C/c1cccc2c1OCO2)c1ccc(Br)cc1
InChIKey: CVMOFYNOAQXHEL-RMKNXTFCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 331.17, ALogP 4.07, HBA 3, HBD 0, PSA 35.53, QED 0.63
Compound (SMILES): Nc1ccccc1NC(=O)CCc1ccc(C(=O)NCC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: GYLKBTRUQMSHSG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 9130 nM (pChEMBL 5.039999961853027)
Descriptors: MW 470.62, ALogP 4.48, HBA 4, HBD 3, PSA 87.46, QED 0.4
Compound (SMILES): O=C1Cc2cccc(c2)OCCOc2cccc(c2)CC(=O)Nc2nnc(s2)CCCCc2nnc(s2)N1
InChIKey: FSZZXUFVDJETRV-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin)
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 550.67, ALogP 4.09, HBA 10, HBD 2, PSA 128.22, QED 0.34
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(C(=O)OC(C)C)c(-c2cn(C)c3ccccc23)n1
InChIKey: FIMFLRRTLMJCKE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using TK-substrate preincubated with enzyme for 30 mins followed by substrate and ATP addition for 25 mins by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 514.63, ALogP 4.7, HBA 9, HBD 1, PSA 84.75, QED 0.36
Compound (SMILES): COc1ccc(-c2nc3ccc(-c4ccc(OC(F)(F)F)cc4)cc3o2)cc1N1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIKey: YQDLLAHAAYBSSU-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of human HPSE incubated for 2 hrs using TMB peroxidase as substrate by microplate reader analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 574.47, ALogP 6.57, HBA 7, HBD 1, PSA 119.17, QED 0.23
Compound (SMILES): CC(C)(C)CNC(=O)C(C)(C)Nc1cnnc(-c2c[nH]c3ncc(F)cc23)n1
InChIKey: YYQPWCZIULWLQY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 385.45, ALogP 2.91, HBA 6, HBD 3, PSA 108.48, QED 0.62
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(C(=O)OC)c1)C(=O)CN1CCCN(S(C)(=O)=O)CC1
InChIKey: CUFASIGMJWTGDQ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 663.84, ALogP 3.68, HBA 10, HBD 1, PSA 143.96, QED 0.21
Compound (SMILES): O=C(/C=C/c1ccccc1)N1CCN(c2ccc(O)cc2)CC1
InChIKey: RDNCXCMHGHXQNH-IZZDOVSWSA-N
Target: NADP-dependent malic enzyme, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16798
Assay: Inhibition of His-tagged human recombinant ME3 (26 to 604 residues) using L-malate and beta-NADP+ as substrate preincubated with enzyme for 5 mins followed by beta-NADP+ challenge and incubated under shaking for 5 mins followed by incubation for 3 hrs without shaking by resorufin dye based fluorescence analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 308.38, ALogP 2.75, HBA 3, HBD 1, PSA 43.78, QED 0.89
Compound (SMILES): O=C(OCc1nnc(-c2ccc(Cl)cc2)o1)c1cc2ccccc2[nH]1
InChIKey: MTIPREBHTHFJDM-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant PI5P4Kalpha (unknown origin) expressed in Escherichia coli BL21(DE3) by ADP-Glo reagent based assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 353.76, ALogP 4.23, HBA 5, HBD 1, PSA 81.01, QED 0.56
Compound (SMILES): O=C1Nc2ccccc2/C1=C/Nc1ccc(-n2nccn2)cc1
InChIKey: XBDDDUYEUXDRNQ-PTNGSMBKSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 303.33, ALogP 2.67, HBA 5, HBD 2, PSA 71.84, QED 0.73
Compound (SMILES): CCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)NCCCCCC)[C@H](C(=O)NCCCCCC)C3)cc2)C[C@H]1C(=O)NCCCCCC
InChIKey: VEWWIMLUUYQHCV-SIMZDOAPSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 > 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 781.1, ALogP 5.85, HBA 6, HBD 4, PSA 157.02, QED 0.09
Compound (SMILES): CCCCOc1nc(N)c2[nH]c(=O)n(CCCCCCC3CCOCC3)c2n1
InChIKey: YWWLHUZEMNOWQM-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in cryopreserved human PBMC assessed as IFN-alpha production after 24 hrs by MSD assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 391.52, ALogP 3.26, HBA 7, HBD 2, PSA 108.05, QED 0.57
Compound (SMILES): O=C(NCCc1ccccc1)c1cnn2c(-c3ccc(Cl)cc3)nc(NCCc3ccccc3)nc12
InChIKey: XHMWJKANNMHUAS-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) incubated for 40 mins in presence of ATP by Kinase-Glo Plus luminescence kinase assay
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 497, ALogP 5.07, HBA 6, HBD 2, PSA 84.21, QED 0.3
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](C(=O)C=C4C=CCC[C@@]43C=O)[C@@H]1CCC2=O
InChIKey: IMIRMQOMASATMY-BHHKEHIISA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 10990.06 nM (pChEMBL 4.960000038146973)
Descriptors: MW 298.38, ALogP 3.04, HBA 3, HBD 0, PSA 51.21, QED 0.7
Compound (SMILES): NC(Cc1csc2ccccc12)C(=O)O
InChIKey: GAUUPDQWKHTCAX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Binding affinity to IDO1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 221.28, ALogP 1.86, HBA 3, HBD 2, PSA 63.32, QED 0.83
Compound (SMILES): Cc1nnc2n1N=C(c1ccccc1OCCNCCCNCCOc1ccccc1C1=Nn3c(C)nnc3SC1)CS2
InChIKey: POVQQXDQCONOIG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 1.37 nM (pChEMBL 8.859999656677246)
Descriptors: MW 618.79, ALogP 3.23, HBA 14, HBD 2, PSA 128.66, QED 0.2
Compound (SMILES): Cc1c(O)c(O)c(C=O)c(COCc2ccccc2)c1-c1ccc(Cl)cc1C(F)(F)F
InChIKey: ZYDYVQQYRZWVQG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of AR transcription activity by dual-luciferase reporter assays
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 450.84, ALogP 6.27, HBA 4, HBD 2, PSA 66.76, QED 0.34
Compound (SMILES): O=C1CN(Cc2cccc(C(=O)NO)c2)C(=O)[C@H](Cc2ccccc2)N1
InChIKey: OBAHFFXLJRNMPJ-INIZCTEOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Fluor de lys as substrate by fluorescence based analysis
Measurement: IC50 = 4190 nM (pChEMBL 5.380000114440918)
Descriptors: MW 353.38, ALogP 0.88, HBA 4, HBD 3, PSA 98.74, QED 0.55
Compound (SMILES): C=CCNC(=S)N1N=C(c2ccccc2)CC1c1ccc(F)cc1
InChIKey: NENULRCWGHEQNX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A by spectrofluorimetric analysis
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 339.44, ALogP 4.04, HBA 2, HBD 1, PSA 27.63, QED 0.67
Compound (SMILES): CC(C)(CNc1ccc(C(N)=O)cn1)c1cccc(CN)c1
InChIKey: HCKZSLBARGVRKK-UHFFFAOYSA-N
Target: tRNA (guanine-N(1)-)-methyltransferase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A873
Assay: Inhibition of Escherichia coli TrmD
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 298.39, ALogP 2.03, HBA 4, HBD 3, PSA 94.03, QED 0.76
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccccc3[C@]1(C)CCN2CCN1CCCCC1
InChIKey: LULSSQQQKPYPOR-JRGCBEDISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from KOR receptor (unknown origin) assessed as inhibition constant in presence of D-Ala-N-MePhe-Gly-ol-enkephalin and D-Ala-DLeu-enkephalin
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 312.5, ALogP 3.7, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1
InChIKey: WKTUVNSQRBXFLU-UCJNLTNISA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using human N-terminal GST-tagged UBA52 as substrate preincubated for 10 mins followed by substrate addition measured after 45 mins by coomassie brilliant blue staining-based SDS-PAGE analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 440.76, ALogP 8.41, HBA 1, HBD 1, PSA 20.23, QED 0.41
Compound (SMILES): CCOC(=O)c1nc(C)c2[nH]c3cc(OC)c(OC)cc3c2c1CC
InChIKey: YIJHOBQVCMYCNA-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Binding affinity to human recombinant GABAA alpha1 receptor assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting analysis
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 342.4, ALogP 3.78, HBA 5, HBD 1, PSA 73.44, QED 0.71
Compound (SMILES): CC(C)(C)c1cc(CC(P(=O)(OCC2CC2)OCC2CC2)P(=O)(OCC2CC2)OCC2CC2)cc(C(C)(C)C)n1
InChIKey: GCWMSMACUOJXCO-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Induction of HMGCR degradation in HEK293 cells incubated for 4 hrs by luciferase based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 595.7, ALogP 8.64, HBA 7, HBD 0, PSA 83.95, QED 0.18
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1nc2cc(CNCCO)cc(C)c2o1
InChIKey: SSMMLRVAQHQCMT-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 372.47, ALogP 4.86, HBA 4, HBD 2, PSA 58.29, QED 0.47
Compound (SMILES): CCn1nnc(-c2sc(-c3ccc(Cl)cc3)nc2O)n1
InChIKey: WSYWTIBIDOMKJS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition of human TRPM8 expressed in HEK293 cells assessed as reduction in ethyl 4-methoxy-2-phenylthiazole-5-carboxylate induced Ca2+ efflux preincubated for 5 mins followed by ethyl 4-methoxy-2-phenylthiazole-5-carboxylate addition and measured for 3 mins by FLIPR assay
Measurement: IC50 = 7550 nM (pChEMBL 5.119999885559082)
Descriptors: MW 307.77, ALogP 2.84, HBA 7, HBD 1, PSA 76.72, QED 0.8