lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(COc1ccc(C2CCC(=O)NC2=O)cc1)NCCNC(=O)COc1ccc(N(CC(F)(F)F)S(=O)(=O)C2CC3OC2C(c2ccc(O)cc2)=C3c2ccc(O)cc2)cc1
InChIKey: UGAJWEGKVCVUFT-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta (unknown origin) assessed as inhibition constant incubated for 2 hrs by fluorescence polarization assay
Measurement: Ki = 4910 nM (pChEMBL 5.309999942779541)
Descriptors: MW 878.88, ALogP 4.16, HBA 11, HBD 5, PSA 209.9, QED 0.08
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](Cc3c[nH]cn3)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N2
InChIKey: OCJIEWHJCBUWTR-GWVTULHFSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human ACE (30 to 1261 residues) using MCA-RPPGFSAFK-Dnp-OH as substrate by fluorescence based analysis
Measurement: IC50 > 40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 2102.51
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(Nc2ccccc2Cl)ncc1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: LTEPZDOHLHNRGU-NRFANRHFSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 1710.02 nM (pChEMBL 5.769999980926514)
Descriptors: MW 600.1, ALogP 3.04, HBA 8, HBD 7, PSA 177.6, QED 0.1
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N(CCC(=O)NCCCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)c1ccc2scnc2c1
InChIKey: QOYWPVULYMHMHY-MTPLVRQTSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Binding affinity to STAT5B (unknown origin) assessed as inhibition constant by FP assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 1030.08
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)C1=CC2C=CC=CC2N1
InChIKey: YDOILAGGRVCPSJ-VJMAFPLCSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 501.5, ALogP 4.78, HBA 4, HBD 2, PSA 47.61, QED 0.59
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ccc([C@H](C)Nc3ncc(F)c(N4C(=O)OC[C@@H]4C(C)C)n3)cc2)ccc1N(C)C
InChIKey: ABRITZRDIYPFCV-AVRWGWEMSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) expressed in HEK293T cells assessed as inhibition of 2-HG generation measured after 48 hrs by LC-MS/MS analysis
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 547.64, ALogP 5.7, HBA 8, HBD 3, PSA 111.72, QED 0.28
Compound (SMILES): CC(C)(C)c1ccc(SC2=CC(=O)c3cccc(O)c3C2=O)cc1
InChIKey: RXAWNLXEDLNXKK-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of human recombinant PDI assessed as inhibition of E-GSH formation using Di-E-GSSG as substrate measured for 60 mins in presence of DTT by fluorescence based analysis
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 338.43, ALogP 4.74, HBA 4, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): O=c1[nH]cnc2c(Sc3cc(O)ccc3/C=C/P(=O)([O-])[O-])c[nH]c12.[Na+].[Na+]
InChIKey: GXFMVZUOGQGCMR-CZEFNJPISA-L
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WP01
Assay: Inhibition of Mycobacterium tuberculosis recombinant PNP incubated for 10 mins
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 365.31, ALogP 2.26, HBA 5, HBD 5, PSA 139.3, QED 0.45
Compound (SMILES): CN1Cc2cc(-c3c(F)c(F)cc4c3C(=O)N([C@@H](C(C)(C)O)C(F)(F)F)C4)ccc2C1=O
InChIKey: BYOGGNFTJAWEHD-FQEVSTJZSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS in wild type HDF cells by LC-MS assay
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 454.4, ALogP 3.88, HBA 3, HBD 1, PSA 60.85, QED 0.72
Compound (SMILES): COc1ncc(-c2ccc3ncc(-c4cn(CCCN5CCOCC5)nn4)n3n2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: SLVDFWRJWQJSRW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 1.13 nM (pChEMBL 8.949999809265137)
Descriptors: MW 611.63, ALogP 2.86, HBA 12, HBD 1, PSA 141.66, QED 0.25
Compound (SMILES): CN1CCC(N(CCCc2nn[nH]n2)C(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)CC1
InChIKey: QKXCKYWFVOINKB-UGCAPWQASA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 566.63, ALogP -0.9, HBA 14, HBD 4, PSA 202.25, QED 0.21
Compound (SMILES): CCC(C(=O)O)c1ccc(-c2ccc3c(c2)OCO3)c(C(F)(F)F)c1
InChIKey: OQRVLNAWCZMVLA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 352.31, ALogP 4.68, HBA 3, HBD 1, PSA 55.76, QED 0.87
Compound (SMILES): Cc1ncccc1-c1cc2ncnc(Nc3ccc4ncoc4c3)c2s1
InChIKey: DBIQCVBCIYIGPK-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Inhibition of GST-fused human recombinant chimeric PI5P4Kgamma+ harboring PI5P4Kalpha-like mutations expressed in Escherichia coli BL21(DE3) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 359.41, ALogP 4.95, HBA 7, HBD 1, PSA 76.73, QED 0.49
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cn(C)cn2)NC1=O
InChIKey: WNDLCCTUQAYKSN-MBASHDBLSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Binding affinity to mouse MC5R expressed in HEK293 cells coexpressing CRE/beta-galactosidase assessed as inhibition constant
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 1099.31
Compound (SMILES): Cc1n[nH]c2c1[C@@H](O)[C@H](n1nnc3ccccc31)[C@@H](c1ccccc1Br)N2
InChIKey: VQNUMYJMXZGIEH-KZNAEPCWSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Chaperone activity at GCase N370S GBA mutant in patient derived fibroblast cells using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate incubated for 5 days by fluorescence based analysis
Measurement: EC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 425.29, ALogP 3.67, HBA 6, HBD 3, PSA 91.65, QED 0.46
Compound (SMILES): Cn1ncc2cc(C#CCN3CCC(Cc4ccc(F)cc4)CC3)ccc21
InChIKey: NZXKIYFMDZWWTO-UHFFFAOYSA-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 after 120 mins by scintillation counting method
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 361.46, ALogP 4.02, HBA 3, HBD 0, PSA 21.06, QED 0.66
Compound (SMILES): [2H]C([2H])([2H])CC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1cccc2c1N(C)Cc1nc(C)nn1-2
InChIKey: DKZVTSIDAWYMSJ-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in HEK-Blue alpha/beta cells pretreated for 60 mins followed by IFN-alpha stimulation for 16 to 18 hrs by Quanti-Blue based SEAP assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 431.5, ALogP 3.61, HBA 8, HBD 2, PSA 105.04, QED 0.57
Compound (SMILES): O=C1NC(=O)C(c2cn(CCCn3ccnc3)c3ccc(Br)cc23)=C1c1ccccc1
InChIKey: XUTHADVZPRSDDR-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase activity assessed as fluorescence using H-Gln-AMC substrate
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 475.35, ALogP 4.26, HBA 5, HBD 1, PSA 68.92, QED 0.42
Compound (SMILES): COc1ccc(/C=C/C2=NN(CCCCN)C(=O)N(Cc3ccc(-c4ccccc4)cc3)c3cc(C(=O)NCCCc4ccccc4)ccc32)cc1.Cl
InChIKey: XZKQSEIQCRNCND-PQAWYCKWSA-N
Target: Guanine nucleotide-binding protein G(q) subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P50148
Assay: Agonist activity at RLucII-tagged Galpha-q (unknown origin) expressed in HEK293 cells co-expressing human UT/GFP10-tagged G-gamma assessed as activation of Galpha-q by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 691.88, ALogP 8.32, HBA 5, HBD 2, PSA 100.26, QED 0.11
Compound (SMILES): CN(c1ccnc(Nc2ccc(-c3nc4cc(F)c(F)cc4[nH]3)cc2)n1)c1cc(C(C)(C)C)n(C)n1
InChIKey: FHYSKRCUESMFEG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 819 nM (pChEMBL 6.090000152587891)
Descriptors: MW 488.55, ALogP 5.84, HBA 7, HBD 2, PSA 87.55, QED 0.32
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(CNc3cc(Cl)ccc32)[C@H]1c1ccc(Cl)cc1
InChIKey: FBVPKAXPXAGDGZ-QZIGDIDDSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDM4 (14 to 111 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 582.53, ALogP 6.56, HBA 5, HBD 4, PSA 99.69, QED 0.26
Compound (SMILES): Cc1c(Cn2ccnc2)ccc2c(F)cc(F)cc12
InChIKey: OUGORYWOIFTCLP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsome using testosterone as substrate incubated for 5 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 0.08872 nM (pChEMBL 10.050000190734863)
Descriptors: MW 258.27, ALogP 3.67, HBA 2, HBD 0, PSA 17.82, QED 0.69
Compound (SMILES): CCCN(CCCc1ccccc1)Cc1cccc(OC)c1OCc1ccccc1
InChIKey: JDJMOTDYLQBOAX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 403.57, ALogP 6.12, HBA 3, HBD 0, PSA 21.7, QED 0.36
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(NC(=O)c4ccccc4)c4c3OCO4)c3c(N)ncnc32)C1
InChIKey: ABNIYONJQKWVCA-QGZVFWFLSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) preincubated for 10 mins followed by kinase substrate and ATP addition and measured for 30 mins by mobility shift assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 511.54, ALogP 3.41, HBA 9, HBD 2, PSA 137.49, QED 0.39
Compound (SMILES): O=C1CC(c2nc(-c3ccc(F)c4cn[nH]c34)no2)CCCN1c1ccc(OC(F)(F)F)cc1
InChIKey: WIYGDCYNKYHKBH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated intracellular cAMP accumulation measured after 30 mins by Glosensor assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.4, ALogP 4.95, HBA 6, HBD 1, PSA 97.14, QED 0.42
Compound (SMILES): CC(C)(C)C(=O)n1nc(-c2ccncn2)cc1NCc1ccc(F)cc1
InChIKey: SNQPUMUXIBVAKB-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: KLKB1 Activity Assay: Human KLKB1 protein was obtained from Enzyme Research Labs. The chromogenic substrate S-2302 was obtained from DiaPharma. KLKB1 was assayed in buffer containing 0.05 M Tris (pH 7.4), 0.01 M NaCl and 0.2% w/v PEG-8000. The final concentration of enzyme used was 3 nM KLKB1. The final concentration of substrate used was 250 μM S-2302 for KLKB1. All assays were performed in 96-well microtiter plates at room temperature (RT). The enzyme and inhibitor were pre-incubated for 10 minutes then substrate was added and read at 405 nm in a SpectraMax Plus Spectrophotometer (Molecular Devices). Inhibitor IC50 values were determined by adding test compound as ten point, three-fold serial dilutions in buffer solution, as known in the art. The plate was read at 10 minutes after substrate addition.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.4, ALogP 3.78, HBA 6, HBD 1, PSA 72.7, QED 0.77
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CC[C@H](Nc3nccc(-c4c(-c5ccc(F)cc5)nn5ccccc45)n3)C2)cc1
InChIKey: DHEWUQRYCYPWDW-LKMOGQEYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of His-tagged human recombinant JNK2 expressed in baculovirus expression system incubated for 1 hr in presence of ATP by Z'-Lyte assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 604.69, ALogP 4.98, HBA 8, HBD 2, PSA 107.76, QED 0.23
Compound (SMILES): COc1cccc(C(c2ccc(F)cc2)N2CCN(c3cnccn3)CC2)c1O
InChIKey: MIPKSQSAVXXZEF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of cellular tau (unknown origin) aggregation incubated for 2 hrs by FRET assay
Measurement: EC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 394.45, ALogP 3.24, HBA 6, HBD 1, PSA 61.72, QED 0.72
Compound (SMILES): CO[C@H]1CCC[C@@H](NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)C1
InChIKey: IJFKKIMDRSZOOW-LRCIEKKDSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.45, ALogP 2.67, HBA 6, HBD 2, PSA 75.61, QED 0.83
Compound (SMILES): COc1cc(N2CCC(N3CC(N(C)C)C3)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1
InChIKey: DYWFTRMZVGSUHX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR Del19/T790M/C797S triple mutant (unknown origin) using TK as substrate incubated for 120 mins in presence of ATP by HTRF assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 650.17, ALogP 5.34, HBA 11, HBD 2, PSA 111.64, QED 0.23
Compound (SMILES): Clc1ccc(-c2nc3ccccn3c2-c2cc(Cc3ccc(Cl)c(Cl)c3)no2)cc1
InChIKey: QHZMRWHKNBIATG-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human CAR LBD in human HepG2 cells incubated for 24 hrs by firefly luciferase reporter assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 454.74, ALogP 7.21, HBA 4, HBD 0, PSA 43.33, QED 0.29
Compound (SMILES): NC(=O)c1nc(-c2cccc(O)c2)nc2c1[nH]c(=O)n2CCc1ccc2c(c1)OCO2
InChIKey: KOXIVEJULZXKBT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma using l-a-phosphatidylinositol sodium salt and l-a-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 419.4, ALogP 1.56, HBA 8, HBD 3, PSA 145.35, QED 0.44
Compound (SMILES): C#Cc1n[nH]c2c(-c3cn([C@@H](C)c4ccccn4)c(=O)[nH]c3=O)cc(F)cc12
InChIKey: PLEFMUFIOKQOHV-NSHDSACASA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET D1228V (unknown origin) using ATP and poly(L-glutamic acid-L-tyrosine) as substrate incubated for 60 mins measured by ADP-Glo kinase assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 375.36, ALogP 2.2, HBA 5, HBD 2, PSA 96.43, QED 0.54
Compound (SMILES): COc1cccc(CC(=O)N(C)C2CCCc3ccc(NS(=O)(=O)c4cc(/C=C/C(=O)Nc5ccncc5)ccc4OC)cc32)c1
InChIKey: CUXJBONFEXBSTQ-RVDMUPIBSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in CHO-K1 cells assessed as increase in intracellular calcium
Measurement: EC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 640.76, ALogP 5.63, HBA 7, HBD 2, PSA 126.93, QED 0.2
Compound (SMILES): Cn1cc2cc(/C=C3\N=C(NC4CCCCC4)NC3=O)ccc2n1
InChIKey: FJICMLZOGOVQRG-YBEGLDIGSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.4, ALogP 2.32, HBA 5, HBD 2, PSA 71.31, QED 0.83
Compound (SMILES): Nc1ccc(Cn2cc(-c3c(-c4ccc(Cl)cc4)nc4ccccn34)nn2)cc1
InChIKey: WNFLLSQBHUQZDD-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human CAR LBD in human HepG2 cells incubated for 24 hrs by firefly luciferase reporter assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 400.87, ALogP 4.54, HBA 6, HBD 1, PSA 74.03, QED 0.45
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N1)C(=O)O
InChIKey: SWGLMUBDVHFJTH-IABCPXIESA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Antagonist activity at rat alpha7 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 3410.88
Compound (SMILES): CC(C)Cc1cc(N[C@H]2CC[C@H](N)C2)n2nccc2n1
InChIKey: HVERIWOPBLJMDS-RYUDHWBXSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK1/Cyclin A preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.38, ALogP 2.22, HBA 5, HBD 2, PSA 68.24, QED 0.9
Compound (SMILES): Cc1cnc2[nH]ccc2c1-c1cn(C)nc1-c1ccc(F)cn1
InChIKey: SBFCAMAXTATWFN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha (unknown origin)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 307.33, ALogP 3.47, HBA 4, HBD 1, PSA 59.39, QED 0.62
Compound (SMILES): COc1ccccc1C1CCN([C@@H]2COC3(C2)CN(C(=O)C2COC2)C3)CC1
InChIKey: AGPIMRBIVXLFCQ-SFHVURJKSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Activation of human cloned muscarinic M2 receptor expressed in CHO-K1 cells by Calcium flux assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 386.49, ALogP 1.89, HBA 5, HBD 0, PSA 51.24, QED 0.79
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cccc(NCCNCCCF)c2)N1CC1(F)COC1
InChIKey: XHENSOMXPCUMFT-NIYFSFCBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: ERalpha Binding Assay: The ability of compounds to bind to isolated Estrogen Receptor Alpha Ligand binding domain (ER alphaLBD (GST)) was assessed in competition assays using a LanthaScreen Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) detection end-point. For the LanthaScreen TR-FRET endpoint, a suitable fluorophore (Fluormone ES2, ThermoFisher, Product code P2645) and recombinant human Estrogen Receptor alpha ligand binding domain, residues 307-554 (expressed and purified in-house) were used to measure compound binding. The assay principle is that ER alpha-LBD (GST) is added to a fluorescent ligand to form a receptor/fluorophore complex. A terbium-labelled anti-GST antibody (Product code PV3551) is used to indirectly label the receptor by binding to its GST tag, and competitive binding is detected by a test compound's ability to displace the fluorescent ligand, resulting in a loss of TR-FRET signal between the Tb-anti-GST antibody and the tracer. The assay was performed as follows with all reagent additions carried out using the Beckman Coulter BioRAPTR FRD microfluidic workstation:1. Acoustic dispense 120 nL of the test compound into a black low volume 384 well assay plates.2. Prepare 1× ER alpha-LBD/Tb-antiGST Ab in ES2 screening buffer and incubate for 15 minutes.3. Dispense 6 μL of the 1× AR-LBD/Tb-anti-GST Ab reagent into each well of the assay plate followed by 6 μL of Fluorophore reagent into each well of the assay plate4. Cover the assay plate to protect the reagents from light and evaporation, and incubate at room temperature for 4 hours.5. Excite at 337 nm and measure the fluorescent emission signal of each well at 490 nm and 520 nm using the BMG PheraSTAR.Compounds were dosed directly from a compound source microplate containing serially diluted compound (4 wells containing 10 mM, 0.1 mM, 1 μM and 10 nM final compound respectively) to an assay microplate using the Labcyte Echo 550. The Echo 550 is a liquid handler that uses acoustic technology to perform direct microplate-to-microplate transfers of DMSO compound solutions and the system can be programmed to transfer multiple small nL volumes of compound from the different source plate wells to give the desired serial dilution of compound in the assay which is then back-filled to normalise the DMSO concentration across the dilution range.
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 468.59, ALogP 4.6, HBA 4, HBD 3, PSA 52.32, QED 0.38
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](N)[C@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: RIZKMZAUDAKJNN-QMGAXBRISA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Antagonist activity at rat alpha7 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 3367.85
Compound (SMILES): Fc1ccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4CCc3ccc(C(F)(F)F)cc3)nc2c1F
InChIKey: ZUNJSUHMSKMNBF-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1delta (unknown origin) using Light-TopoIla(Thr1342) peptide as substrate incubated for 10 mins in presence of ATP by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 558.52, ALogP 4.69, HBA 8, HBD 2, PSA 96.78, QED 0.28
Compound (SMILES): N[C@H](CO)Cn1nnc(-c2ccc(Oc3ncc(Cl)cc3F)cc2)n1
InChIKey: VPYZGXYQYYTKOV-NSHDSACASA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4H in human whole blood assessed as ionophore-stimulated LTB4 release preincubated for 15 mins by competitive immunoassay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 364.77, ALogP 1.64, HBA 8, HBD 2, PSA 111.97, QED 0.68
Compound (SMILES): CC(=O)Nc1cc2c(-c3cccc(S(=O)(=O)N(C)C)c3)c[nH]c2cn1
InChIKey: DTMIBBOCLJONAM-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human T-blast cells assessed as IL-12 induced STAT4 phosphorylation at Tyr694 residue preincubated for 30 mins followed by IL-12 stimulation and measured after 20 mins by AlphaScreen assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 358.42, ALogP 2.44, HBA 4, HBD 2, PSA 95.16, QED 0.75
Compound (SMILES): Cc1cc(Nc2ncc(C)c(N3CC(CC#N)(N4CCN(C)CC4)C3)n2)sn1
InChIKey: VGBYAYCYPVFDTM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) incubated for 45 to 120 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 398.54, ALogP 2.01, HBA 9, HBD 1, PSA 84.21, QED 0.82
Compound (SMILES): O=c1cc(OCCCNC2CCN(Cc3ccccc3)CC2)c2ccc(-c3cccnc3)cc2o1
InChIKey: XDBAVOMSRFQENP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butylthiocholine iodine as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 32330 nM (pChEMBL 4.489999771118164)
Descriptors: MW 469.59, ALogP 4.88, HBA 6, HBD 1, PSA 67.6, QED 0.28
Compound (SMILES): N#Cc1ccc2c(c1)CC[C@@H]2Nc1ccc2[nH]nc(-c3ccoc3)c2c1
InChIKey: ZFQMYMSXKAFCRD-IBGZPJMESA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of phosphorylated human LRRK2 G2019S mutant at S935 in human HEK293 cells incubated for 2 hrs
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 340.39, ALogP 4.79, HBA 4, HBD 2, PSA 77.64, QED 0.56
Compound (SMILES): O=C(NCc1ccc2sccc2c1)[C@H]1CCCN(c2ncnc3nn(-c4ccc(C(F)(F)F)cc4)cc23)C1
InChIKey: RPVUYLFRBVBINJ-IBGZPJMESA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Displacement of FP-probe ZN-2-102 from C-terminal His6-tagged wild type human NAMPT rear channel assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 536.58, ALogP 5.58, HBA 7, HBD 1, PSA 75.94, QED 0.32
Compound (SMILES): Cc1cc(Nc2ncc3ccc(-c4cnc5c(c4C)NCCO5)cc3n2)ccc1NC(=O)CN1CCC1
InChIKey: LNCDWMAESXCRDI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 in human Jurkat cells assessed as reduction in SLP76 phosphorylation at Ser376 residue preincubated for 60 mins followed by alphaCD3/alphaCD28 DynabeadsTM stimulation for 15 mins by AlphaLISA assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 495.59, ALogP 4.5, HBA 8, HBD 3, PSA 104.3, QED 0.36
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: KSJLGIUPLQMQOI-FKWFRFQNSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity against mouse MC3R expressed in HEK293 cells assessed as increase in cAMP level incubated for 2 hrs by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 814.68, ALogP 0.8, HBA 7, HBD 9, PSA 258.69, QED 0.04
Compound (SMILES): CCNC(=O)c1c(OC)cc(-n2cnc3cc(-c4cnn(C5CCOCC5)c4)ccc32)cc1OC
InChIKey: SGMHSWUFNYQVBA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of SIK2 (unknown origin) using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 475.55, ALogP 4.01, HBA 8, HBD 1, PSA 92.43, QED 0.43
Compound (SMILES): Cn1cc(-c2ccnc(Nc3cccc(OCCOCCn4ccnc4[N+](=O)[O-])c3)n2)c2ccccc21
InChIKey: OHRFNHOGRSQOFK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) by mobility shift assay
Measurement: IC50 = 4001 nM (pChEMBL 5.400000095367432)
Descriptors: MW 499.53, ALogP 4.58, HBA 10, HBD 1, PSA 122.16, QED 0.16
Compound (SMILES): COc1ccc(Cc2nnc(N3CCN(C(=S)Nc4ccccc4)CC3)c3ccccc23)cc1
InChIKey: QACIKAGZYYIWDY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) by FRET assay
Measurement: IC50 = 523.59 nM (pChEMBL 6.28000020980835)
Descriptors: MW 469.61, ALogP 4.75, HBA 5, HBD 1, PSA 53.52, QED 0.42
Compound (SMILES): COc1cc(OC)cc(-c2ccc(-c3cc(OC)cc(OC)c3)cc2)c1
InChIKey: MCOVIINYSXENDT-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of CYP1A1 (unknown origin) expressed in HEK293-T-REx cells co-expressing POR incubated for 1 hr by resorufin dye based plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.41, ALogP 5.06, HBA 4, HBD 0, PSA 36.92, QED 0.62
Compound (SMILES): COC(=O)/C=C/C(=O)Nc1cccc(OCCCCSC(=S)N2CCCC2)c1
InChIKey: NFKGOOFQVFDLFN-MDZDMXLPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by DTNB reagent based Ellman's method
Measurement: IC50 = 6040 nM (pChEMBL 5.21999979019165)
Descriptors: MW 422.57, ALogP 3.63, HBA 6, HBD 1, PSA 67.87, QED 0.28
Compound (SMILES): CCN1CCC(CN(C(=O)[C@@H]2CCN(Cc3ccccc3)C2)c2ccc([As]3SCCS3)cc2)CC1
InChIKey: KGPGKUQNWNDQJP-RUZDIDTESA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of human PKM2 assessed as ATP production incubated for 10 mins in presence of beta-mercaptoethanol by Celltiter-glo luminescent analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 571.69
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIKey: RRPPKCKSMVOBSW-VGQGPFSMSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant preincubated for 15 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 420.54, ALogP -0.72, HBA 8, HBD 3, PSA 148.54, QED 0.41
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)Nc4cc(NC5CCC5)ccn4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: RHUDVSFXQKAJPK-CMCWBKRRSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 505.54, ALogP 1.03, HBA 12, HBD 5, PSA 178.26, QED 0.25
Compound (SMILES): C[C@@H]1COCCN1c1cc(N2CCOC[C@@H]2C)nc2[nH]c(-c3cc[nH]n3)cc12
InChIKey: YXIVBSVNMIJRPV-KGLIPLIRSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D (unknown origin)
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 382.47, ALogP 2.4, HBA 6, HBD 2, PSA 82.3, QED 0.72
Compound (SMILES): O=C1NC(=O)C2(N1)c1cc(F)ccc1-c1ccc(C3CCC3)cc12
InChIKey: BUVZDKJSNXNAPA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of C-terminal 6His-tagged human recombinant AKR1B1 expressed in Escherichia coli BL21-CodonPlus competent cells using methyl glyoxylate as substrate incubated for 2 mins in presence of NADPH
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 322.34, ALogP 3.16, HBA 2, HBD 2, PSA 58.2, QED 0.79
Compound (SMILES): CNc1nc2cc(OCCCN3CCCC3)c(OC)cc2n1C(C)C
InChIKey: KHCZNSDMIDMPFX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human recombinant G9a using H3-SAM as substrate
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 346.48, ALogP 3.53, HBA 6, HBD 1, PSA 51.55, QED 0.74
Compound (SMILES): [2H]C([2H])([2H])CC(=O)c1cnc(Nc2cccc(C#N)n2)cc1Nc1cccc(-c2ncn(C([2H])([2H])[2H])n2)c1OC
InChIKey: IRFKFMWHMPYLQP-WFGJKAKNSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Binding affinity to TYK2 JH2 (unknown origin)
Measurement: Kd <= 10 nM (pChEMBL 8)
Descriptors: MW 454.49, ALogP 4.23, HBA 10, HBD 2, PSA 130.64, QED 0.38
Compound (SMILES): CC(C)(C(=O)O)c1cccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)c1
InChIKey: DPMPGMZJBKGYLF-UHFFFAOYSA-N
Target: Fatty acid-binding protein, liver (SINGLE PROTEIN), Homo sapiens
UniProt: P07148
Assay: Displacement of 8-anilino-1-naphthalene-sulfonic acid from FABP1 (unknown origin) incubated for 3 mins by fluorescence based assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 522.43, ALogP 8.13, HBA 4, HBD 1, PSA 72.56, QED 0.25
Compound (SMILES): C#C[C@H](CC(N)=O)NC(=O)[C@@H]1C[C@@H](F)CN1C(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: WXTJCPHELGTTJU-FMKPAKJESA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of AEP (unknown origin) expressed in HEK293-A cells using fluorogenic substrate assessed as fluorescence emission intensity preincubated for 2 hrs followed by incubated with substrate for 5 hrs by cellular assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 455.41, ALogP 1.55, HBA 4, HBD 2, PSA 101.73, QED 0.48
Compound (SMILES): COC(=O)c1cc(O)c2cc(NC(=O)NCCCNC(=N)NC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc(C(F)(F)F)c2c1
InChIKey: INUCDYAEQINYDK-UMCMBGNQSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of N-terminal/C-terminal GST-tagged human recombinant full-length PRMT1 (2 to 371 residues) using histone H4 as substrate and 3H-SAM as cosubstrate incubated for 60 mins by scintillation counter analysis
Measurement: IC50 = 48900 nM (pChEMBL 4.309999942779541)
Descriptors: MW 676.61, ALogP 1.02, HBA 13, HBD 9, PSA 254.88, QED 0.05
Compound (SMILES): N#CCc1cncc(-c2ccc(C#N)c(F)c2)c1
InChIKey: VLIOWAVDFVDJBF-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 50.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 237.24, ALogP 2.83, HBA 3, HBD 0, PSA 60.47, QED 0.81
Compound (SMILES): CN(C)C(=O)CCN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(C)(C)C)c1ccc2occc2c1
InChIKey: UTADYHXHDMKUES-PWUYWRBVSA-N
Target: Signal transducer and activator of transcription 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P42229
Assay: Binding affinity to N-terminal 6his-tagged human STAT5A (136 to 705 residues) expressed in Escherichia coli BL21-DE3 rosetta cells assessed as inhibition constant by FP assay
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 732.74, ALogP 5.52, HBA 7, HBD 3, PSA 160.7, QED 0.18
Compound (SMILES): Cc1cc(-c2ccc(S(N)(=O)=O)s2)cnc1-c1ccnc2ccccc12
InChIKey: OPDJFQOEEMDFDH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 381.48, ALogP 3.98, HBA 5, HBD 1, PSA 85.94, QED 0.58
Compound (SMILES): CO[C@H]1CCC[C@H](NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)CC1
InChIKey: ANKYADWZYKSCAJ-BXLLULHASA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.48, ALogP 3.06, HBA 6, HBD 2, PSA 75.61, QED 0.64
Compound (SMILES): CCc1ccc(CNC(=O)C2CCCN(c3ncnc4nn(-c5ccc(F)cc5)cc34)C2)cc1
InChIKey: IQLCXAMVKZMLSL-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Displacement of FP-probe ZN-2-102 from C-terminal His6-tagged wild type human NAMPT rear channel assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 4690 nM (pChEMBL 5.329999923706055)
Descriptors: MW 458.54, ALogP 4.05, HBA 6, HBD 1, PSA 75.94, QED 0.47
Compound (SMILES): CCCCN([C@@H](C(=O)O)C(C)C)S(=O)(=O)c1ccc(-c2nc(-c3ccc(C)s3)no2)cc1
InChIKey: TWUOGBAWSSAHQE-LJQANCHMSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP-9 (20 to 707 residues) Gln279Arg mutant expressed in CHO cells using (7-methoxycoumarin-4-y1)-acetyl-Pro-Leu-Gly-Leu-[3-(2,4-dinitropheny1)-L-2,3-diaminopropionyl]-Ala-Arg-NH2 as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 477.61, ALogP 4.67, HBA 7, HBD 1, PSA 113.6, QED 0.45
Compound (SMILES): Cc1cc(=O)oc2c(NC(=O)c3ccccc3)c(O)ccc12
InChIKey: SSOGVWPVRRTJBG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTITN-5B1-4 insect cells using p-tyramine as substrate incubated for 10 mins followed by substrate addition measured after 15 mins by Amplex Red assay
Measurement: IC50 = 12560 nM (pChEMBL 4.900000095367432)
Descriptors: MW 295.29, ALogP 3.06, HBA 4, HBD 2, PSA 79.54, QED 0.56
Compound (SMILES): C[C@@H](NCC1CN(c2ccc(F)c(C(=O)O)c2)c2ccccc2O1)c1cccc2ccccc12.Cl
InChIKey: CGPNVZVKVYLTHO-APUUZKBCSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Agonist activity at human CaSR expresssed in HEK293 cells in presence of glucose by Fluo4NW dye based FLIPR assay
Measurement: EC50 = 58.3 nM (pChEMBL 7.230000019073486)
Descriptors: MW 456.52, ALogP 5.93, HBA 4, HBD 2, PSA 61.8, QED 0.38
Compound (SMILES): [2H]C([2H])([2H])n1ncc2c(Nc3ccc(C(F)(F)F)cc3)nc(NCC(C)(N)c3ccccc3)nc21
InChIKey: AZSGFRVSSPAMNH-BMSJAHLVSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 441.46, ALogP 4.41, HBA 7, HBD 3, PSA 93.68, QED 0.41
Compound (SMILES): [2H]C([2H])([2H])Oc1cccc(-c2cc(F)c(NC(=O)C3=C(C(=O)O)CSC3)c(F)c2)c1
InChIKey: ZSKATZDAMIZYNB-FIBGUPNXSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHODH by colorimetric assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 391.4, ALogP 3.71, HBA 4, HBD 2, PSA 75.63, QED 0.81
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: FZKOLHYJARFMKS-KXXJSBBQSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Antagonist activity at rat alpha7 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 4480 nM (pChEMBL 5.349999904632568)
Descriptors: MW 3367.85
Compound (SMILES): CCOC(=O)c1cnc(Nc2ccccc2OC)nc1NCCCNC(=S)NCCC(=O)O
InChIKey: FJAHRCYFOKTMOG-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 10690.55 nM (pChEMBL 4.96999979019165)
Descriptors: MW 476.56, ALogP 2.15, HBA 9, HBD 5, PSA 146.73, QED 0.16
Compound (SMILES): Cn1cc(CNc2nc(N)nc3nc(-c4cc[nH]n4)ccc23)cn1
InChIKey: VCFGCHIOGNEPPR-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Agonist activity at NLRP3 in human THP-1 cells assessed as LPS-stimulated IL-1beta release incubated for 24 hrs
Measurement: EC50 > 7500 nM (pChEMBL 5.125)
Descriptors: MW 321.35, ALogP 1.34, HBA 8, HBD 3, PSA 123.22, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)NCc2ccccc2-c2ccc(C(C)C)cc2)CC1
InChIKey: ZWNMRUMCFKVOHJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopmaine D2S receptor expressed in CHO cell membrane assessed as inhibition constant by competition binding assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 500.69, ALogP 5.5, HBA 4, HBD 2, PSA 56.84, QED 0.36
Compound (SMILES): O=C1C(SCCCS)CCN1c1ccccc1
InChIKey: OTSKORUQBHAOPL-UHFFFAOYSA-N
Target: Beta-lactamase VIM-1 (SINGLE PROTEIN), Bacteria
UniProt: Q8GDC1
Assay: Inhibition of VIM1 (unknown origin) using dicefalotinodifluorofluorescein as substrate incubated for 30 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 267.42, ALogP 2.85, HBA 3, HBD 1, PSA 20.31, QED 0.65
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(OCc2ccccc2)cc1
InChIKey: JIZFCKBJUGBYHW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of recombinant human FAAH using AMC-AA as substrate preincubated for 10 mins followed by substrate addition measured after 2 hrs by fluorometric assay
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 361.49, ALogP 4.96, HBA 2, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): c1ccc2c(c1)sc1nncn12
InChIKey: BGFURDBGMRKOTL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of N-terminal MBP tagged/C-terminal TNKS2 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 175.22, ALogP 1.94, HBA 4, HBD 0, PSA 30.19, QED 0.52
Compound (SMILES): [2H]C([2H])([2H])O[C@@H]1CC[C@H]1NC(=O)c1cnn2c(NC)cc(Nc3cccn(-c4ncccc4F)c3=O)nc12
InChIKey: ONNBUGHQPXRHTD-VXUAOQQCSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to JAK2 JH1 domain (unknown origin)
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 478.49, ALogP 2.11, HBA 10, HBD 3, PSA 127.47, QED 0.37
Compound (SMILES): Cn1cc(-c2nc(N)nnc2-c2c[nH]c3ccc(F)cc23)c2cc(Br)cnc21
InChIKey: BHEYQAJKJKOQQN-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1 (unknown origin) incubated for 30 mins followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 438.26, ALogP 4.06, HBA 6, HBD 2, PSA 98.3, QED 0.43
Compound (SMILES): CCOc1ncccc1-c1ccc(N2CCN(C(=O)C3(C(F)(F)F)CCCC3)C[C@H]2CC)c(C(=O)N[C@@H]2CCN(C)C2)n1
InChIKey: CMAKGJIMDRCZMQ-FGZHOGPDSA-N
Target: Adrenocorticotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01718
Assay: Displacement of [[125I]-Tyr23]-ACTH (1-39) from human MC2R incubated for 1.5 hrs by Topcount scintillation counting method
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 602.7, ALogP 4.53, HBA 7, HBD 1, PSA 90.9, QED 0.48
Compound (SMILES): Cn1cc(-c2ccnc3[nH]ncc23)c(-c2ccc(F)cc2)n1
InChIKey: KJAZOPPOBXTZKJ-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of N-terminal GST-tagged recombinant human CK1 delta expressed in Escherichia coli BL21 cells using PLSRTL-pS-VA-pS-LPGL as substrate measured after 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 293.31, ALogP 3.16, HBA 4, HBD 1, PSA 59.39, QED 0.62
Compound (SMILES): Cc1cc(C(N)=O)c(-c2cccc(OC(=O)NC3CCN(CCCc4ccccc4)CC3)c2)o1
InChIKey: PNWVZFCSPKYLCE-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 7-hydroxycoumarinyl arachidonate as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by multimode plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.56, ALogP 4.54, HBA 5, HBD 2, PSA 97.8, QED 0.51
Compound (SMILES): Cc1ccc2c(c1)c(C1=C(c3ccc4ccccc4c3)C(=O)NC1=O)cn2CCCn1ccnc1
InChIKey: ZPWNVOOFLPYYIO-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase activity assessed as fluorescence using H-Gln-AMC substrate
Measurement: IC50 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 460.54, ALogP 4.96, HBA 5, HBD 1, PSA 68.92, QED 0.36
Compound (SMILES): CCCCSc1nc(N[C@H](C)CO)c2nn[nH]c2n1
InChIKey: TZBOASQNMVHCTJ-SSDOTTSWSA-N
Target: C-C chemokine receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P32248
Assay: Antagonist activity at CCR7 in human CD4 cells by fluorescence based calcium mobilization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 282.37, ALogP 1.43, HBA 7, HBD 3, PSA 99.61, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)C[C@H]2O[C@@H](n3cc(C#Cc4cnc5ccccc5c4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1C#N
InChIKey: SMKNTXBNSBSLMX-QWOIFIOOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of N-terminal 6His-tagged SARS-CoV nsp14 N7-methyltransferase activity expressed in Escherichia coli C2566 using GpppAC4 synthetic RNA and [3H]-SAM as substrate incubated for 30 mins in presence of SAM by liquid scintillation counter analysis
Measurement: IC50 = 0.141 nM (pChEMBL 9.850000381469727)
Descriptors: MW 625.67, ALogP 1.78, HBA 12, HBD 3, PSA 189.71, QED 0.23