lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1NC1=C(NC(C)=O)C(=O)c2ccccc2C1=O
InChIKey: TXCODSUFKLMVKJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 336.35, ALogP 2.53, HBA 5, HBD 2, PSA 84.5, QED 0.9
Compound (SMILES): Cn1c(=O)c2c(nc(N/N=C/c3cccs3)n2Cc2ccccc2)n(C)c1=O
InChIKey: MDLZUHWOYJMSAN-RGVLZGJSSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 394.46, ALogP 1.99, HBA 9, HBD 1, PSA 86.21, QED 0.41
Compound (SMILES): CCCCCCOc1ccc(N2C(=O)CC(N3CCN(CCNC=C4C(=O)CC(C)(C)CC4=O)CC3)C2=O)cc1
InChIKey: ASYRNRRACDCALV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 552.72, ALogP 3.33, HBA 8, HBD 1, PSA 99.26, QED 0.18
Compound (SMILES): COc1ccc(C/C(=N\O)c2ccc(OC)cc2)cc1
InChIKey: HQIRMFJXORPNQN-WUKNDPDISA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 271.32, ALogP 3.12, HBA 4, HBD 1, PSA 51.05, QED 0.52
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(CSc3nc4ccccc4[nH]3)cc2)ccc1O
InChIKey: KWTAENBVPLPUEP-ZMOGYAJESA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 432.51, ALogP 4.33, HBA 6, HBD 3, PSA 99.6, QED 0.23
Compound (SMILES): Cc1oc(/N=C/c2ccc(O)cc2O)c(C#N)c1C
InChIKey: GLNBXMSBVDXZQR-FRKPEAEDSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 256.26, ALogP 2.93, HBA 5, HBD 2, PSA 89.75, QED 0.81
Compound (SMILES): COc1ccc(-c2nn(-c3ccc([N+](=O)[O-])cc3)c(O)c2/C=N/Cc2ccncc2)cc1
InChIKey: JZOXHBXPTLCLOK-MFKUBSTISA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 429.44, ALogP 4.18, HBA 8, HBD 1, PSA 115.67, QED 0.27
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(-n3cccc3)cc2)ccc1O
InChIKey: ZNZCTHUQKZRSPD-DEDYPNTBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 335.36, ALogP 2.96, HBA 5, HBD 2, PSA 75.85, QED 0.56
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN(C)c2ccccc2)cc1
InChIKey: SLVGSMNTAYUGMB-FSJBWODESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 447.46, ALogP 1.64, HBA 11, HBD 2, PSA 149.58, QED 0.3
Compound (SMILES): CC(=O)Nc1ccc(/C=N/NC(=O)c2cccs2)cc1
InChIKey: GLEHBDPQZSOWAG-OQLLNIDSSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 287.34, ALogP 2.47, HBA 4, HBD 2, PSA 70.56, QED 0.67
Compound (SMILES): Cc1ccc(/C=N/n2c(=O)c(C(C)(C)C)nn3cnnc23)cc1
InChIKey: VBADXWNYRPZYSR-GIJQJNRQSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 310.36, ALogP 1.77, HBA 7, HBD 0, PSA 77.44, QED 0.68
Compound (SMILES): COc1ccccc1/C=C/C=N/N1CCN(c2ccccn2)CC1
InChIKey: KPHKOPZLUFYISE-QCDJPJHBSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 322.41, ALogP 2.91, HBA 5, HBD 0, PSA 40.96, QED 0.79
Compound (SMILES): O=c1c(/C=N/Nc2nc(N3CCOCC3)c3sccc3n2)coc2ccc([N+](=O)[O-])cc12
InChIKey: WFFBQSVZKZTYKZ-UFFVCSGVSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR kinase (unknown origin) using ULight-4E-BP1 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 4620 nM (pChEMBL 5.329999923706055)
Descriptors: MW 452.45, ALogP 2.99, HBA 11, HBD 1, PSA 135.99, QED 0.28
Compound (SMILES): O=C(O)c1ccc2occ(/C=N/Nc3nc(N4CCOCC4)c4sccc4n3)c(=O)c2c1
InChIKey: CPXRENALRHARRA-LSHDLFTRSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR kinase (unknown origin) using ULight-4E-BP1 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 451.46, ALogP 2.78, HBA 10, HBD 2, PSA 130.15, QED 0.35
Compound (SMILES): N#Cc1cccc(Cn2cc(/C=N/Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)c3ccccc32)c1
InChIKey: NEKYVQFQSXZGOO-UXHLAJHPSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR kinase (unknown origin) using ULight-4E-BP1 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 16620 nM (pChEMBL 4.78000020980835)
Descriptors: MW 523.6, ALogP 2.87, HBA 11, HBD 1, PSA 116.72, QED 0.29
Compound (SMILES): O=c1c(/C=N/Nc2nc(N3CCOCC3)c3ccsc3n2)coc2ccc([N+](=O)[O-])cc12
InChIKey: AXAQWRBRCXUTNW-UFFVCSGVSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR kinase (unknown origin) using ULight-4E-BP1 as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 452.45, ALogP 2.99, HBA 11, HBD 1, PSA 135.99, QED 0.28
Compound (SMILES): O=C(O)c1ccc2occ(/C=N/Nc3nc(N4CCOCC4)c4ccsc4n3)c(=O)c2c1
InChIKey: UOHWQHOZKOEFII-LSHDLFTRSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha kinase (unknown origin) using ULight-4E-BP1 as substrate after 60 mins by luminescence assay
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 451.46, ALogP 2.78, HBA 10, HBD 2, PSA 130.15, QED 0.35
Compound (SMILES): COc1cc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2OC)cc(O)c1OC
InChIKey: WTTGIVJDHDPLCL-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by UV-VIS spectrophotometric analysis
Measurement: IC50 = 6950 nM (pChEMBL 5.159999847412109)
Descriptors: MW 390.34, ALogP 2.61, HBA 9, HBD 3, PSA 127.82, QED 0.6
Compound (SMILES): COc1cc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2OC)cc(OC)c1OC
InChIKey: GGNGEESEARSAMF-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by UV-VIS spectrophotometric analysis
Measurement: IC50 = 4540 nM (pChEMBL 5.340000152587891)
Descriptors: MW 404.37, ALogP 2.91, HBA 9, HBD 2, PSA 116.82, QED 0.64
Compound (SMILES): Cc1ccc(CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)c(N2CCC(C)CC2)n1
InChIKey: HKTGAGXOSDTCRV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 72.1 nM (pChEMBL 7.139999866485596)
Descriptors: MW 462.59, ALogP 3.56, HBA 5, HBD 2, PSA 91.4, QED 0.66
Compound (SMILES): CC1CCN(c2nc(C(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIKey: KWIVOFFHASKQDZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 498.57, ALogP 4.19, HBA 5, HBD 2, PSA 91.4, QED 0.57
Compound (SMILES): CC1CCN(c2nc(C(F)(F)Cl)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIKey: KDZSFXWPPAMNQE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 533.02, ALogP 4.54, HBA 5, HBD 2, PSA 91.4, QED 0.49
Compound (SMILES): CC1CCN(c2nc(C3CC3)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIKey: CSUNOUBDCDWGDB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 488.63, ALogP 4.13, HBA 5, HBD 2, PSA 91.4, QED 0.58
Compound (SMILES): CC1CCN(c2nc(-c3ccc(F)cc3)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIKey: DNNVDAWHZPFRIT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 542.65, ALogP 5.05, HBA 5, HBD 2, PSA 91.4, QED 0.42
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)Cl)nc1N1CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: CJSBNILOOMHFTQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 518.99, ALogP 4.29, HBA 5, HBD 2, PSA 91.4, QED 0.51
Compound (SMILES): CC(C(=O)NCc1ccc(C2CC2)nc1N1CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: ANKZVVIXDYUWJS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 474.6, ALogP 3.88, HBA 5, HBD 2, PSA 91.4, QED 0.61
Compound (SMILES): CCCN(CCC)c1nc(C(F)(F)Cl)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: ZKOJGYHBOXWWJN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 535.03, ALogP 4.93, HBA 5, HBD 2, PSA 91.4, QED 0.38
Compound (SMILES): CC1CC(C)CN(c2nc(C(F)(F)Cl)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)C1
InChIKey: NSZSMGKDRBJQGV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 547.04, ALogP 4.78, HBA 5, HBD 2, PSA 91.4, QED 0.46
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)Cl)nc1N1CCCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: ZLNBJGDCLCURSA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 533.02, ALogP 4.68, HBA 5, HBD 2, PSA 91.4, QED 0.48
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)Cl)nc1N1CCN(c2ccccc2)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: HBQMBNWONPXMOF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 596.08, ALogP 4.63, HBA 6, HBD 2, PSA 94.64, QED 0.35
Compound (SMILES): CCCCOc1nc(C(F)(F)Cl)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: LJTWPGNEUJLDBK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of N-arachidonoyl dopamine-induced activity by FLIPR assay
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 507.96, ALogP 4.48, HBA 5, HBD 2, PSA 97.39, QED 0.35
Compound (SMILES): CCCCCCOc1nc(C(F)(F)Cl)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: DRNCGZKHPHZGSG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 536.02, ALogP 5.26, HBA 5, HBD 2, PSA 97.39, QED 0.27
Compound (SMILES): CC(C)COc1nc(C(F)(F)Cl)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: TXEHFIPHYRSSEK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 507.96, ALogP 4.34, HBA 5, HBD 2, PSA 97.39, QED 0.47
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)Cl)nc1OC1CCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: DPHZJCROSSBHSX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of N-arachidonoyl dopamine-induced activity by FLIPR assay
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 519.97, ALogP 4.62, HBA 5, HBD 2, PSA 97.39, QED 0.47
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccccc4OC)nc31)[C@H](O)[C@@H]2O
InChIKey: MTXXZWXHVQXLMU-VYYPKGNMSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human recombinant A3 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 448.48, ALogP 0.31, HBA 9, HBD 4, PSA 134.42, QED 0.42
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4cccc(OC)c4)nc31)[C@H](O)[C@@H]2O
InChIKey: ZGJBHIHUGXICED-BHLMYSNQSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human recombinant A3 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 448.48, ALogP 0.31, HBA 9, HBD 4, PSA 134.42, QED 0.42
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccc(OC)cc4)nc31)[C@H](O)[C@@H]2O
InChIKey: UOMKDVVJDSYBCQ-BHLMYSNQSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human recombinant A3 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 448.48, ALogP 0.31, HBA 9, HBD 4, PSA 134.42, QED 0.42
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4cccc(C(F)(F)F)c4)nc31)[C@H](O)[C@@H]2O
InChIKey: HEDRROADTCBAID-QKWCYAJMSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human recombinant A3 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 3.39 nM (pChEMBL 8.470000267028809)
Descriptors: MW 486.45, ALogP 1.32, HBA 8, HBD 4, PSA 125.19, QED 0.41
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccc(CO)cc4)nc31)[C@H](O)[C@@H]2O
InChIKey: JORSOFDZVHROPA-BHLMYSNQSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human recombinant A3 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 2.16 nM (pChEMBL 8.670000076293945)
Descriptors: MW 448.48, ALogP -0.21, HBA 9, HBD 5, PSA 145.42, QED 0.34
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4cccnc4)nc31)[C@H](O)[C@@H]2O
InChIKey: FSPYORMOFBJJLI-MXKWNSRKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human recombinant A3 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 2.15 nM (pChEMBL 8.670000076293945)
Descriptors: MW 419.45, ALogP -0.31, HBA 9, HBD 4, PSA 138.08, QED 0.42
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccncc4)nc31)[C@H](O)[C@@H]2O
InChIKey: UBJMWPIMVXXGBX-MXKWNSRKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human recombinant A3 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 2.07 nM (pChEMBL 8.680000305175781)
Descriptors: MW 419.45, ALogP -0.31, HBA 9, HBD 4, PSA 138.08, QED 0.42
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ncccn4)nc31)[C@H](O)[C@@H]2O
InChIKey: KEKPVOLMTRHFJD-AQPYCOETSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human recombinant A3 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 1.97 nM (pChEMBL 8.710000038146973)
Descriptors: MW 420.43, ALogP -0.91, HBA 10, HBD 4, PSA 150.97, QED 0.39
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4cnccn4)nc31)[C@H](O)[C@@H]2O
InChIKey: HJBSZHIETZPEQW-NQWXTVAOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human recombinant A3 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 1.76 nM (pChEMBL 8.75)
Descriptors: MW 420.43, ALogP -0.91, HBA 10, HBD 4, PSA 150.97, QED 0.39
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4cccnn4)nc31)[C@H](O)[C@@H]2O
InChIKey: QIJZMJJFFOZRHF-NQWXTVAOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human recombinant A3 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 3.53 nM (pChEMBL 8.449999809265137)
Descriptors: MW 420.43, ALogP -0.91, HBA 10, HBD 4, PSA 150.97, QED 0.39
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4cc[nH]n4)nc31)[C@H](O)[C@@H]2O
InChIKey: GPDSFKFBRYBOOH-DRYZDSLUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human recombinant A3 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 2.23 nM (pChEMBL 8.649999618530273)
Descriptors: MW 408.42, ALogP -0.98, HBA 9, HBD 5, PSA 153.87, QED 0.35
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4cnn(C)c4)nc31)[C@H](O)[C@@H]2O
InChIKey: JKXSQHYANQAEJR-NQWXTVAOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human recombinant A3 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 2.34 nM (pChEMBL 8.630000114440918)
Descriptors: MW 422.45, ALogP -0.97, HBA 10, HBD 4, PSA 143.01, QED 0.4
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccco4)nc31)[C@H](O)[C@@H]2O
InChIKey: REGVNYFRZZOKQV-NQWXTVAOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human recombinant A3 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 408.42, ALogP -0.11, HBA 9, HBD 4, PSA 138.33, QED 0.44
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4cc(C)c(C)o4)nc31)[C@H](O)[C@@H]2O
InChIKey: HZCQVPJPUNBCHR-QKWCYAJMSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human recombinant A3 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 1.45 nM (pChEMBL 8.84000015258789)
Descriptors: MW 436.47, ALogP 0.51, HBA 9, HBD 4, PSA 138.33, QED 0.44
Compound (SMILES): CCc1ccc(C#Cc2nc(NC)c3ncn([C@H]4[C@H](O)[C@H](O)[C@]5(C(=O)NC)C[C@H]45)c3n2)o1
InChIKey: DPQIGCGXBCSTTI-QKWCYAJMSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human recombinant A3 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 436.47, ALogP 0.45, HBA 9, HBD 4, PSA 138.33, QED 0.43
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4cc5ccccc5o4)nc31)[C@H](O)[C@@H]2O
InChIKey: NEUNNGXUFOHEDJ-BONGUKEGSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human recombinant A3 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 1.62 nM (pChEMBL 8.789999961853027)
Descriptors: MW 458.48, ALogP 1.04, HBA 9, HBD 4, PSA 138.33, QED 0.33
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccsc4)nc31)[C@H](O)[C@@H]2O
InChIKey: PCXDNPXKOMBRQU-NQWXTVAOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human recombinant A3 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 424.49, ALogP 0.36, HBA 9, HBD 4, PSA 125.19, QED 0.45
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4cccs4)nc31)[C@H](O)[C@@H]2O
InChIKey: HNKLOTLXGUSHSI-NQWXTVAOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human recombinant A3 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 424.49, ALogP 0.36, HBA 9, HBD 4, PSA 125.19, QED 0.45
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccc(Cl)s4)nc31)[C@H](O)[C@@H]2O
InChIKey: RVLAHZAHALVQKF-AQPYCOETSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q28309
Assay: Binding affinity to canine adenosine A3 receptor expressed in HEK293 cell membranes
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 458.93, ALogP 1.01, HBA 9, HBD 4, PSA 125.19, QED 0.43
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccc(Br)s4)nc31)[C@H](O)[C@@H]2O
InChIKey: KZZIQBCUVRUILN-AQPYCOETSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human recombinant A3 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 503.38, ALogP 1.12, HBA 9, HBD 4, PSA 125.19, QED 0.4
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4nccs4)nc31)[C@H](O)[C@@H]2O
InChIKey: NGORXJMOHIDMNF-AJCWYYQCSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human recombinant A3 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 425.47, ALogP -0.25, HBA 10, HBD 4, PSA 138.08, QED 0.42
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#CC4CC4)nc31)[C@H](O)[C@@H]2O
InChIKey: KACDYWRIXSDQIM-DRYZDSLUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human recombinant A3 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 1.15 nM (pChEMBL 8.9399995803833)
Descriptors: MW 382.42, ALogP -0.34, HBA 8, HBD 4, PSA 125.19, QED 0.54
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#CC4CCCCC4)nc31)[C@H](O)[C@@H]2O
InChIKey: CQKWAMOXAPOFOU-QKWCYAJMSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human recombinant A3 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 1.68 nM (pChEMBL 8.779999732971191)
Descriptors: MW 424.51, ALogP 0.83, HBA 8, HBD 4, PSA 125.19, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)NCC(=O)O
InChIKey: IXZQRHYGJJQAMO-RMIXPHLWSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of wild-type His-tagged human thymidylate synthase after 1 hr by UV-visible spectrophotometry
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 954.08, ALogP -5.87, HBA 15, HBD 17, PSA 455.56, QED 0.01
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: NXYSYMHJVWVESJ-JEDGRRCBSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of wild-type His-tagged human thymidylate synthase after 1 hr by UV-visible spectrophotometry
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 942.06, ALogP -4.12, HBA 15, HBD 15, PSA 408.1, QED 0.03
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(C)C
InChIKey: IUNMMSQGPXQREV-OHBZYFOKSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of wild-type His-tagged human thymidylate synthase after 1 hr by UV-visible spectrophotometry
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 985.06, ALogP -3.71, HBA 14, HBD 14, PSA 430.96, QED 0.04
Compound (SMILES): CC(C)C[C@H](N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)C(C)C)C(C)C
InChIKey: UHGDVMRBWGRBKT-NXJDBLJPSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of wild-type His-tagged human thymidylate synthase after 1 hr by UV-visible spectrophotometry
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 985.17, ALogP -1.59, HBA 13, HBD 13, PSA 373.43, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(C)C)C(=O)N[C@@H](CO)C(=O)O
InChIKey: NHPAIZLKSZBKGE-CNLVDLIBSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of wild-type His-tagged human thymidylate synthase after 1 hr by UV-visible spectrophotometry
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 909.99, ALogP -4.18, HBA 14, HBD 14, PSA 408.1, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: UCKBWJSVVZFQKK-BNHIRCGNSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of wild-type His-tagged human thymidylate synthase after 1 hr by UV-visible spectrophotometry
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 878.96, ALogP -6.59, HBA 15, HBD 15, PSA 430.96, QED 0.03
Compound (SMILES): Fc1cccc(CCN2CCN(c3ccnc(-n4ccnc4)n3)CC2)c1
InChIKey: OAOKVKSLVMZWAW-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Binding affinity to recombinant rat neuronal NOS overexpressed in Escherichia coli assessed as production of nitric oxide from L-arginine measured for 5 mins by oxyhemoglobin NO capture assay
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 352.42, ALogP 2.17, HBA 6, HBD 0, PSA 50.08, QED 0.7
Compound (SMILES): Cl.Fc1cccc(CCNCCNc2ccnc(-n3ccnc3)n2)c1
InChIKey: SUBZIAKISXGBKA-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Binding affinity to recombinant mouse macrophage inducible NOS overexpressed in Escherichia coli assessed as production of nitric oxide from L-arginine measured for 5 mins by oxyhemoglobin NO capture assay
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 326.38, ALogP 2.05, HBA 6, HBD 2, PSA 67.66, QED 0.62
Compound (SMILES): Cl.Fc1cccc(CCNCc2ccnc(-n3ccnc3)n2)c1
InChIKey: OLSARYFCSFFWNW-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Binding affinity to recombinant rat neuronal NOS overexpressed in Escherichia coli assessed as production of nitric oxide from L-arginine measured for 5 mins by oxyhemoglobin NO capture assay
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 297.34, ALogP 2.13, HBA 5, HBD 1, PSA 55.63, QED 0.71
Compound (SMILES): Cl.Fc1cccc(CCCNCc2ccnc(-n3ccnc3)n2)c1
InChIKey: NVSWDZMHZRKQOP-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Binding affinity to recombinant mouse macrophage inducible NOS overexpressed in Escherichia coli assessed as production of nitric oxide from L-arginine measured for 5 mins by oxyhemoglobin NO capture assay
Measurement: Ki = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 311.36, ALogP 2.52, HBA 5, HBD 1, PSA 55.63, QED 0.68
Compound (SMILES): Cl.Fc1cccc(CCNCCc2ccnc(-n3ccnc3)n2)c1
InChIKey: ARYYGPKEMUFRCD-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Binding affinity to recombinant mouse macrophage inducible NOS overexpressed in Escherichia coli assessed as production of nitric oxide from L-arginine measured for 5 mins by oxyhemoglobin NO capture assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 311.36, ALogP 2.18, HBA 5, HBD 1, PSA 55.63, QED 0.68
Compound (SMILES): Cl.Fc1cccc(CCCNCCc2ccnc(-n3ccnc3)n2)c1
InChIKey: ZFCKGWSPRRORFE-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Binding affinity to recombinant mouse macrophage inducible NOS overexpressed in Escherichia coli assessed as production of nitric oxide from L-arginine measured for 5 mins by oxyhemoglobin NO capture assay
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 325.39, ALogP 2.57, HBA 5, HBD 1, PSA 55.63, QED 0.65
Compound (SMILES): Cl.Clc1cccc(CCCNCCc2ccnc(-n3ccnc3)n2)c1
InChIKey: YGTIDRGETASXQC-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Binding affinity to recombinant mouse macrophage inducible NOS overexpressed in Escherichia coli assessed as production of nitric oxide from L-arginine measured for 5 mins by oxyhemoglobin NO capture assay
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 341.85, ALogP 3.08, HBA 5, HBD 1, PSA 55.63, QED 0.64
Compound (SMILES): Cl.Fc1cccc(C2CC2CNCCc2ccnc(-n3ccnc3)n2)c1
InChIKey: GVQHXBLHRPYIRA-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Binding affinity to recombinant mouse macrophage inducible NOS overexpressed in Escherichia coli assessed as production of nitric oxide from L-arginine measured for 5 mins by oxyhemoglobin NO capture assay
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 337.4, ALogP 2.74, HBA 5, HBD 1, PSA 55.63, QED 0.67
Compound (SMILES): Cl.Fc1cccc(CC2CC2NCCc2ccnc(-n3ccnc3)n2)c1
InChIKey: YUNJDRCKQFFCDE-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Binding affinity to recombinant mouse macrophage inducible NOS overexpressed in Escherichia coli assessed as production of nitric oxide from L-arginine measured for 5 mins by oxyhemoglobin NO capture assay
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 337.4, ALogP 2.56, HBA 5, HBD 1, PSA 55.63, QED 0.72
Compound (SMILES): Cl.c1cncc(CCCNCCc2ccnc(-n3ccnc3)n2)c1
InChIKey: LUVKXYMOSKKHHP-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Binding affinity to recombinant mouse macrophage inducible NOS overexpressed in Escherichia coli assessed as production of nitric oxide from L-arginine measured for 5 mins by oxyhemoglobin NO capture assay
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 308.39, ALogP 1.82, HBA 6, HBD 1, PSA 68.52, QED 0.64
Compound (SMILES): Cl.N#Cc1cccc(CNCCc2ccnc(-n3ccnc3)n2)c1
InChIKey: WIXNOIPZVKWSKI-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Binding affinity to recombinant mouse macrophage inducible NOS overexpressed in Escherichia coli assessed as production of nitric oxide from L-arginine measured for 5 mins by oxyhemoglobin NO capture assay
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 304.36, ALogP 1.87, HBA 6, HBD 1, PSA 79.42, QED 0.7
Compound (SMILES): Cl.Fc1cccc(CCNCCc2cncc(-n3ccnc3)c2)c1
InChIKey: PHRXWFSGKBILEJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Binding affinity to recombinant rat neuronal NOS overexpressed in Escherichia coli assessed as production of nitric oxide from L-arginine measured for 5 mins by oxyhemoglobin NO capture assay
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 310.38, ALogP 2.78, HBA 4, HBD 1, PSA 42.74, QED 0.68
Compound (SMILES): Cl.Fc1cccc(CCCNCCc2ccnc(-n3ccnn3)n2)c1
InChIKey: DQZUTGMABICOOW-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Binding affinity to recombinant rat neuronal NOS overexpressed in Escherichia coli assessed as production of nitric oxide from L-arginine measured for 5 mins by oxyhemoglobin NO capture assay
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 326.38, ALogP 1.96, HBA 6, HBD 1, PSA 68.52, QED 0.64
Compound (SMILES): Cl.Fc1cccc(CCCNCCc2ccnc(-n3cncn3)n2)c1
InChIKey: SAXRYFOJAFVOPU-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Binding affinity to recombinant rat neuronal NOS overexpressed in Escherichia coli assessed as production of nitric oxide from L-arginine measured for 5 mins by oxyhemoglobin NO capture assay
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 326.38, ALogP 1.96, HBA 6, HBD 1, PSA 68.52, QED 0.64
Compound (SMILES): Cc1nccn1-c1nccc(CCNCCCc2cccc(F)c2)n1.Cl
InChIKey: WIBOAONIWGWTSX-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Binding affinity to recombinant rat neuronal NOS overexpressed in Escherichia coli assessed as production of nitric oxide from L-arginine measured for 5 mins by oxyhemoglobin NO capture assay
Measurement: Ki = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 339.42, ALogP 2.87, HBA 5, HBD 1, PSA 55.63, QED 0.64
Compound (SMILES): Cc1cn(-c2nccc(CCNCCCc3cccc(F)c3)n2)cn1.Cl
InChIKey: PHQCVDNGABEVBX-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Binding affinity to recombinant rat neuronal NOS overexpressed in Escherichia coli assessed as production of nitric oxide from L-arginine measured for 5 mins by oxyhemoglobin NO capture assay
Measurement: Ki = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 339.42, ALogP 2.87, HBA 5, HBD 1, PSA 55.63, QED 0.64
Compound (SMILES): Cc1cncn1-c1nccc(CCNCCCc2cccc(F)c2)n1.Cl
InChIKey: NTYRNOKRWWTRNO-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Binding affinity to recombinant mouse macrophage inducible NOS overexpressed in Escherichia coli assessed as production of nitric oxide from L-arginine measured for 5 mins by oxyhemoglobin NO capture assay
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 339.42, ALogP 2.87, HBA 5, HBD 1, PSA 55.63, QED 0.64
Compound (SMILES): Cl.Fc1cccc(C[C@@H]2C[C@H]2NCCc2ccnc(-n3ccnc3)n2)c1
InChIKey: YUNJDRCKQFFCDE-KQKCUOLZSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Binding affinity to recombinant mouse macrophage inducible NOS overexpressed in Escherichia coli assessed as production of nitric oxide from L-arginine measured for 5 mins by oxyhemoglobin NO capture assay
Measurement: Ki = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 337.4, ALogP 2.56, HBA 5, HBD 1, PSA 55.63, QED 0.72
Compound (SMILES): Cl.Fc1cccc(C[C@H]2C[C@@H]2NCCc2ccnc(-n3ccnc3)n2)c1
InChIKey: YUNJDRCKQFFCDE-NKGQWRHHSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Binding affinity to recombinant bovine endothelial NOS overexpressed in Escherichia coli assessed as production of nitric oxide from L-arginine measured for 5 mins by oxyhemoglobin NO capture assay
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 337.4, ALogP 2.56, HBA 5, HBD 1, PSA 55.63, QED 0.72
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CO)C(=O)O
InChIKey: MKYWJIIBKPLFSS-PXQJOHHUSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Induction of calcium release in human FPR2 receptor-expressed HEK cell by cytosolic-free calcium assay
Measurement: EC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 633.74, ALogP -3.98, HBA 11, HBD 11, PSA 295.53, QED 0.05
Compound (SMILES): Cn1cc(-c2ccc3c(c2)CCN3CC(=O)c2cc(F)cc(C(F)(F)F)c2)c2c(N)ncnc21
InChIKey: ZWDWGLVLLJCBMR-UHFFFAOYSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of human C-terminal His-tagged GCN2 expressed in Escherichia coli using AviTag C-terminal, N-terminal His-tagged eIF2alpha (3 to 315) as substrate by LanthaScreen TR-FRET assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 469.44, ALogP 4.62, HBA 6, HBD 1, PSA 77.04, QED 0.35
Compound (SMILES): CNc1ncc2cc(-c3c(C)ccc(C(=O)Nc4ccc(OC)c(C(F)(F)F)c4)c3N)ccc2n1
InChIKey: NYVUSSXLPQHLMH-UHFFFAOYSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of human C-terminal His-tagged GCN2 expressed in Escherichia coli using AviTag C-terminal, N-terminal His-tagged eIF2alpha (3 to 315) as substrate by LanthaScreen TR-FRET assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 481.48, ALogP 5.51, HBA 6, HBD 3, PSA 102.16, QED 0.33
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4c(-c5ccccc5)n(C)n(-c5ccccc5)c4=O)nc3)c2cc1OC
InChIKey: PVNWAPAWLNSQHB-UHFFFAOYSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of human C-terminal His-tagged GCN2 expressed in Escherichia coli using AviTag C-terminal, N-terminal His-tagged eIF2alpha (3 to 315) as substrate by LanthaScreen TR-FRET assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 573.61, ALogP 5.85, HBA 9, HBD 1, PSA 109.5, QED 0.24
Compound (SMILES): CNc1ncc2ccc(Oc3c(C)ccc(C(=O)c4c(-c5ccccc5)n(C)n(-c5ccccc5)c4=O)c3N)cc2n1
InChIKey: AOPRQCPYNNEYPV-UHFFFAOYSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of human C-terminal His-tagged GCN2 expressed in Escherichia coli using AviTag C-terminal, N-terminal His-tagged eIF2alpha (3 to 315) as substrate by LanthaScreen TR-FRET assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 556.63, ALogP 5.74, HBA 9, HBD 2, PSA 117.06, QED 0.19
Compound (SMILES): CNc1ncc2ccc(Oc3cc(C(=O)c4c(-c5ccccc5)n(C)n(-c5ccccc5)c4=O)ccc3C)cc2n1
InChIKey: QLCVZRYQHBSADC-UHFFFAOYSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of human C-terminal His-tagged GCN2 expressed in Escherichia coli using AviTag C-terminal, N-terminal His-tagged eIF2alpha (3 to 315) as substrate by LanthaScreen TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 541.61, ALogP 6.16, HBA 8, HBD 1, PSA 91.04, QED 0.24
Compound (SMILES): CNc1ncc2ccc(Oc3cc(C(=O)c4c(-c5ccccc5)n(C)n(-c5ccccc5)c4=O)ccc3N)cc2n1
InChIKey: JGQCTMHFTXGHEP-UHFFFAOYSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of human C-terminal His-tagged GCN2 expressed in Escherichia coli using AviTag C-terminal, N-terminal His-tagged eIF2alpha (3 to 315) as substrate by LanthaScreen TR-FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 542.6, ALogP 5.43, HBA 9, HBD 2, PSA 117.06, QED 0.2
Compound (SMILES): CNc1ncc2ccc(Oc3cc(C(=O)c4c(-c5ccccc5)n(C)n(-c5ccccc5)c4=O)ccc3Cl)cc2n1
InChIKey: LTKYUQAQPQMHNJ-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of human N-terminal His-tagged PERK expressed in Escherichia coli using AviTag C-terminal, N-terminal His-tagged eIF2alpha (3 to 315) as substrate by LanthaScreen TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 562.03, ALogP 6.5, HBA 8, HBD 1, PSA 91.04, QED 0.22
Compound (SMILES): CNc1ncc2c(F)cc(Oc3c(C)ccc(C(=O)c4c(-c5ccccc5)n(C)n(-c5ccccc5)c4=O)c3N)cc2n1
InChIKey: KFTURBBKSPHDAZ-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of human N-terminal His-tagged PERK expressed in Escherichia coli using AviTag C-terminal, N-terminal His-tagged eIF2alpha (3 to 315) as substrate by LanthaScreen TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 574.62, ALogP 5.88, HBA 9, HBD 2, PSA 117.06, QED 0.18
Compound (SMILES): CNc1ncc2c(Cl)cc(Oc3c(C)ccc(C(=O)c4c(-c5ccccc5)n(C)n(-c5ccccc5)c4=O)c3N)cc2n1
InChIKey: MOEKDAUMPQWOMG-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of human N-terminal His-tagged PERK expressed in Escherichia coli using AviTag C-terminal, N-terminal His-tagged eIF2alpha (3 to 315) as substrate by LanthaScreen TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 591.07, ALogP 6.4, HBA 9, HBD 2, PSA 117.06, QED 0.16
Compound (SMILES): Cc1ncc2ccc(Oc3c(C)ccc(C(=O)c4c(-c5ccccc5)n(C)n(-c5ccccc5)c4=O)c3N)cc2n1
InChIKey: YVGNBSYAGOXRNK-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of human N-terminal His-tagged PERK expressed in Escherichia coli using AviTag C-terminal, N-terminal His-tagged eIF2alpha (3 to 315) as substrate by LanthaScreen TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 541.61, ALogP 6.01, HBA 8, HBD 1, PSA 105.03, QED 0.2
Compound (SMILES): Cc1nc2cc(-c3c(C)ccc(C(=O)c4c(-c5ccccc5)n(C)n(-c5ccccc5)c4=O)c3N)ccc2s1
InChIKey: FMKSPJHSPNIVAS-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of human N-terminal His-tagged PERK expressed in Escherichia coli using AviTag C-terminal, N-terminal His-tagged eIF2alpha (3 to 315) as substrate by LanthaScreen TR-FRET assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 530.65, ALogP 6.55, HBA 7, HBD 1, PSA 82.91, QED 0.2
Compound (SMILES): Cc1nc2ccc(-c3c(C)ccc(C(=O)c4c(-c5ccccc5)n(C)n(-c5ccccc5)c4=O)c3N)cc2s1
InChIKey: CTFSTDZNMXJUAP-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of human N-terminal His-tagged PERK expressed in Escherichia coli using AviTag C-terminal, N-terminal His-tagged eIF2alpha (3 to 315) as substrate by LanthaScreen TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 530.65, ALogP 6.55, HBA 7, HBD 1, PSA 82.91, QED 0.2
Compound (SMILES): CNc1nc2ccc(-c3c(C)ccc(C(=O)c4c(-c5ccccc5)n(C)n(-c5ccccc5)c4=O)c3N)cc2s1
InChIKey: XUIZYNXJUPSUNY-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of human N-terminal His-tagged PERK expressed in Escherichia coli using AviTag C-terminal, N-terminal His-tagged eIF2alpha (3 to 315) as substrate by LanthaScreen TR-FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 545.67, ALogP 6.28, HBA 8, HBD 2, PSA 94.94, QED 0.19
Compound (SMILES): Cc1ccc(C(=O)c2c(-c3ccccc3)n(C)n(-c3ccccc3)c2=O)c(N)c1-c1ccc2nc(N)sc2c1
InChIKey: GNBOANVFMKLPAQ-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of human N-terminal His-tagged PERK expressed in Escherichia coli using AviTag C-terminal, N-terminal His-tagged eIF2alpha (3 to 315) as substrate by LanthaScreen TR-FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 531.64, ALogP 5.82, HBA 8, HBD 2, PSA 108.93, QED 0.22