lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(S(=O)(=O)N(CCCCN)[C@H](C)C(=O)NO)ccc1F.O=C(O)C(F)(F)F
InChIKey: XFKPUNRSJDBWLA-RFVHGSKJSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis Lethal factor after 10 mins by mobility shift protease assay using 8 uM FITC as substrate
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 347.41, ALogP 0.76, HBA 5, HBD 3, PSA 112.73, QED 0.36
Compound (SMILES): Cc1cc(S(=O)(=O)N(CCCN)[C@H](C)C(=O)NO)ccc1F.O=C(O)C(F)(F)F
InChIKey: JJAMXWPSPYYQTI-HNCPQSOCSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis Lethal factor after 10 mins by mobility shift protease assay using 8 uM FITC as substrate
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 333.39, ALogP 0.37, HBA 5, HBD 3, PSA 112.73, QED 0.49
Compound (SMILES): Cc1cc(S(=O)(=O)N(CCCCCCCC(=O)O)[C@H](C)C(=O)NO)ccc1F
InChIKey: CFDZWKNEGWOBPQ-CQSZACIVSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis Lethal factor after 10 mins by mobility shift protease assay using 8 uM FITC as substrate
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 418.49, ALogP 2.44, HBA 5, HBD 3, PSA 124.01, QED 0.27
Compound (SMILES): CC(=O)NCc1ccc(CN([C@H](C)C(=O)NO)S(=O)(=O)c2ccc(F)c(C)c2)cc1
InChIKey: GYWYTQPIZBRUSZ-CQSZACIVSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis Lethal factor after 10 mins by mobility shift protease assay using 8 uM FITC as substrate
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 437.49, ALogP 1.86, HBA 5, HBD 3, PSA 115.81, QED 0.43
Compound (SMILES): CC(=O)NCc1cccc(CN([C@H](C)C(=O)NO)S(=O)(=O)c2ccc(F)c(C)c2)c1
InChIKey: GZGFUBLGLYSMFR-CQSZACIVSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis Lethal factor after 10 mins by mobility shift protease assay using 8 uM FITC as substrate
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 437.49, ALogP 1.86, HBA 5, HBD 3, PSA 115.81, QED 0.43
Compound (SMILES): CC(=O)NCCc1ccc(CN([C@H](C)C(=O)NO)S(=O)(=O)c2ccc(F)c(C)c2)cc1
InChIKey: QRMCULBECNPZNF-OAHLLOKOSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis Lethal factor after 10 mins by mobility shift protease assay using 8 uM FITC as substrate
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 451.52, ALogP 1.9, HBA 5, HBD 3, PSA 115.81, QED 0.4
Compound (SMILES): CC(=O)NCCCCCCN([C@H](C)C(=O)NO)S(=O)(=O)c1ccc(F)c(C)c1
InChIKey: LCFBLRWFLNRWHR-CQSZACIVSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis Lethal factor after 10 mins by mobility shift protease assay using 8 uM FITC as substrate
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 417.5, ALogP 1.72, HBA 5, HBD 3, PSA 115.81, QED 0.29
Compound (SMILES): CC(=O)NCCCCCN([C@H](C)C(=O)NO)S(=O)(=O)c1ccc(F)c(C)c1
InChIKey: DOQSNVWXKRHEOT-CYBMUJFWSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis Lethal factor after 10 mins by mobility shift protease assay using 8 uM FITC as substrate
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 403.48, ALogP 1.33, HBA 5, HBD 3, PSA 115.81, QED 0.31
Compound (SMILES): CC(=O)NCCCN([C@H](C)C(=O)NO)S(=O)(=O)c1ccc(F)c(C)c1
InChIKey: BEPIELCMQHKGPV-LLVKDONJSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis Lethal factor after 10 mins by mobility shift protease assay using 8 uM FITC as substrate
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 375.42, ALogP 0.54, HBA 5, HBD 3, PSA 115.81, QED 0.35
Compound (SMILES): CNC(=O)CCCCCCCN([C@H](C)C(=O)NO)S(=O)(=O)c1ccc(F)c(C)c1
InChIKey: KYEZQDIUFBWOHT-OAHLLOKOSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis Lethal factor after 10 mins by mobility shift protease assay using 8 uM FITC as substrate
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 431.53, ALogP 2.11, HBA 5, HBD 3, PSA 115.81, QED 0.27
Compound (SMILES): CC(=O)Nc1cccc(CN([C@H](C)C(=O)NO)S(=O)(=O)c2ccc(F)c(C)c2)c1
InChIKey: JIHFAJFQEZLOBW-CYBMUJFWSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis Lethal factor after 10 mins by mobility shift protease assay using 8 uM FITC as substrate
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 423.47, ALogP 2.18, HBA 5, HBD 3, PSA 115.81, QED 0.47
Compound (SMILES): Cc1cc(S(=O)(=O)N(Cc2ccc(CN)cc2)[C@H](C)C(=O)NO)ccc1F.Cl
InChIKey: FLQUQJITQPZJQI-BTQNPOSSSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis Lethal factor after 10 mins by mobility shift protease assay using 8 uM FITC as substrate
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 395.46, ALogP 1.68, HBA 5, HBD 3, PSA 112.73, QED 0.49
Compound (SMILES): CN(C)C1=CC(=O)C(=O)c2ccccc21
InChIKey: ALDVFHJWLPLJHT-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 in human Jurkat cell lysate preincubated for 2 hrs followed by addition of 25 uM Ac-LRSR-AMC substrate for 3 hrs by fluorescence based assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 201.22, ALogP 1.35, HBA 3, HBD 0, PSA 37.38, QED 0.64
Compound (SMILES): CC(C)NC1=CC(=O)C(=O)c2ccccc21
InChIKey: ISSFZUYNUYYULG-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 in human Jurkat cell lysate preincubated for 2 hrs followed by addition of 25 uM Ac-LRSR-AMC substrate for 3 hrs by fluorescence based assay
Measurement: IC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 215.25, ALogP 1.79, HBA 3, HBD 1, PSA 46.17, QED 0.76
Compound (SMILES): CN(C)CCNC1=CC(=O)C(=O)c2ccccc21
InChIKey: RQEGNESJMYQOJF-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 in human Jurkat cell lysate preincubated for 2 hrs followed by addition of 25 uM Ac-LRSR-AMC substrate for 3 hrs by fluorescence based assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 244.29, ALogP 0.94, HBA 4, HBD 1, PSA 49.41, QED 0.8
Compound (SMILES): COCCNC1=CC(=O)C(=O)c2ccccc21
InChIKey: FGDJWHTVIZJOLR-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 in human Jurkat cell lysate preincubated for 2 hrs followed by addition of 25 uM Ac-LRSR-AMC substrate for 3 hrs by fluorescence based assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 231.25, ALogP 1.03, HBA 4, HBD 1, PSA 55.4, QED 0.62
Compound (SMILES): O=C1C=C(NCCN2CCOCC2)c2ccccc2C1=O
InChIKey: KBZOUEQLIRPDTH-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 in human Jurkat cell lysate preincubated for 2 hrs followed by addition of 25 uM Ac-LRSR-AMC substrate for 3 hrs by fluorescence based assay
Measurement: IC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 286.33, ALogP 0.71, HBA 5, HBD 1, PSA 58.64, QED 0.83
Compound (SMILES): O=C1C=C(NCCCN2CCCC2)c2ccccc2C1=O
InChIKey: BFDAKVLPROGVKV-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 in human Jurkat cell lysate preincubated for 2 hrs followed by addition of 25 uM Ac-LRSR-AMC substrate for 3 hrs by fluorescence based assay
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 284.36, ALogP 1.87, HBA 4, HBD 1, PSA 49.41, QED 0.66
Compound (SMILES): O=C1C=C(NCCCN2CCCC2=O)c2ccccc2C1=O
InChIKey: UCRVSHWQVZXILW-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 in human Jurkat cell lysate preincubated for 2 hrs followed by addition of 25 uM Ac-LRSR-AMC substrate for 3 hrs by fluorescence based assay
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 298.34, ALogP 1.4, HBA 4, HBD 1, PSA 66.48, QED 0.66
Compound (SMILES): CC(C)(C)OC(=O)NCCNC1=CC(=O)C(=O)c2ccccc21
InChIKey: PKFRIFHIGUWGHD-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 in human Jurkat cell lysate preincubated for 2 hrs followed by addition of 25 uM Ac-LRSR-AMC substrate for 3 hrs by fluorescence based assay
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 316.36, ALogP 1.91, HBA 5, HBD 2, PSA 84.5, QED 0.65
Compound (SMILES): O=C1C=C(NC2CCN(Cc3ccccc3)C2)c2ccccc2C1=O
InChIKey: YGZHPVVOTRDMLJ-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 in human Jurkat cell lysate preincubated for 2 hrs followed by addition of 25 uM Ac-LRSR-AMC substrate for 3 hrs by fluorescence based assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 332.4, ALogP 2.66, HBA 4, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): O=C1C=C(NC2CCN(Cc3ccccc3)CC2)c2ccccc2C1=O
InChIKey: HAJDDHBUKKLEIK-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 in human Jurkat cell lysate preincubated for 2 hrs followed by addition of 25 uM Ac-LRSR-AMC substrate for 3 hrs by fluorescence based assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 346.43, ALogP 3.05, HBA 4, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): CNC(=O)CNC1=CC(=O)C(=O)c2ccccc21
InChIKey: VDFNZFZKSZGKAD-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 in human Jurkat cell lysate preincubated for 2 hrs followed by addition of 25 uM Ac-LRSR-AMC substrate for 3 hrs by fluorescence based assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 244.25, ALogP 0.13, HBA 4, HBD 2, PSA 75.27, QED 0.74
Compound (SMILES): O=C(CCCCn1cc(CN(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)S(=O)(=O)c2cccc3cccnc23)nn1)Nc1ccc(C(=O)O)c(O)c1
InChIKey: GZUQMEGVOWUBQT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase S (SINGLE PROTEIN), Homo sapiens
UniProt: Q13332
Assay: Inhibition of GST-tagged PTP-sigma (unknown origin) by plate reader analysis using DiFMUP as substrate
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 889.99, ALogP 6.91, HBA 12, HBD 5, PSA 245.45, QED 0.06
Compound (SMILES): O=C(CCCCCn1cc(CN(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)S(=O)(=O)c2cccc3cccnc23)nn1)Nc1ccc(C(=O)O)c(O)c1
InChIKey: RYLFKTAIEBOOGF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase S (SINGLE PROTEIN), Homo sapiens
UniProt: Q13332
Assay: Inhibition of GST-tagged PTP-sigma (unknown origin) by plate reader analysis using DiFMUP as substrate
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 904.01, ALogP 7.31, HBA 12, HBD 5, PSA 245.45, QED 0.05
Compound (SMILES): C=CC(=O)Nc1cc(Nc2cncc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: RJLKDGKEPBBBIJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR 746 to 750 deletion mutant phosphorylation in human HCC827 cells after 60 mins by mesoscale multiplex assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 499.62, ALogP 4.51, HBA 8, HBD 2, PSA 87.55, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)ccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: HOQHLSXELYFJKC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibiton of wild type EGFR (unknown origin) using Poly (Glu4Tyr1) as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 511.59, ALogP 3.41, HBA 9, HBD 2, PSA 104.62, QED 0.36
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: VJQPNQROUWVJQN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibiton of wild type EGFR (unknown origin) using Poly (Glu4Tyr1) as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 525.61, ALogP 3.72, HBA 9, HBD 2, PSA 104.62, QED 0.35
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)c(Cc3ccccc3)cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: ZCFJOAWRVZWXRN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibiton of wild type EGFR (unknown origin) using Poly (Glu4Tyr1) as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 601.71, ALogP 5, HBA 9, HBD 2, PSA 104.62, QED 0.23
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c1
InChIKey: WMIZCXCHYHEUIJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibiton of wild type EGFR (unknown origin) using Poly (Glu4Tyr1) as substrate incubated for 1 hr by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 495.59, ALogP 3.71, HBA 8, HBD 2, PSA 95.39, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N(C)CCN(C)C)cc4OC)nc32)c1
InChIKey: HWOFXAPUPWNIIO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR 746 to 750 deletion mutant phosphorylation in human HCC827 cells after 60 mins by mesoscale multiplex assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 527.63, ALogP 3.96, HBA 9, HBD 2, PSA 104.62, QED 0.3
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(OCCN(C)C)cc4OC)nc32)c1
InChIKey: RGZXAQQHXALOBL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR 746 to 750 deletion mutant phosphorylation in human HCC827 cells after 60 mins by mesoscale multiplex assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 514.59, ALogP 3.91, HBA 9, HBD 2, PSA 110.61, QED 0.31
Compound (SMILES): CCOC(=O)N1[C@@H]2CC[C@H]1C[C@H](CN1CC[C@@H](N3Cc4ccccc4NC3=O)C1)C2
InChIKey: BUYVTPGEWYQFCF-RSPOEFSDSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 acetylcholine receptor expressed in CHO cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 412.53, ALogP 3.51, HBA 4, HBD 1, PSA 65.12, QED 0.82
Compound (SMILES): N#Cc1ccc(Nc2ncnc(Nc3ccc(C(=N)N)cc3)c2[N+](=O)[O-])cc1
InChIKey: SHIUJOLGVWYPDY-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using biotinylated histone H4-derived peptide as substrate after 60 mins by AlphaLISA assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.36, ALogP 3.03, HBA 8, HBD 4, PSA 166.64, QED 0.22
Compound (SMILES): NC[C@@H]1COC[C@@](c2ccccc2)(C2CCCCC2)O1
InChIKey: LCQJTGTYLDIXSS-IAGOWNOFSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Antagonist activity against NR1-1a/NR2A NMDA receptor (unknown origin) expressed in mouse recombinant L(tk-) cells assessed as inhibition of glycine and glutamate induced excitotoxicity incubated for 12 hrs by LDH assay
Measurement: IC50 = 71.2 nM (pChEMBL 7.150000095367432)
Descriptors: MW 275.39, ALogP 2.84, HBA 3, HBD 1, PSA 44.48, QED 0.92
Compound (SMILES): NC[C@H]1COC[C@@](c2ccccc2)(C2CCCCC2)O1
InChIKey: LCQJTGTYLDIXSS-DLBZAZTESA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Antagonist activity against NR1-1a/NR2A NMDA receptor (unknown origin) expressed in mouse recombinant L(tk-) cells assessed as inhibition of glycine and glutamate induced excitotoxicity incubated for 12 hrs by LDH assay
Measurement: IC50 = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 275.39, ALogP 2.84, HBA 3, HBD 1, PSA 44.48, QED 0.92
Compound (SMILES): COc1ccc(-c2cc(=O)[nH]c(=S)n2CC(N)=O)c(OC)c1
InChIKey: GQWZBUKEJKGQTB-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Irreversible inhibition of MPO in LPS-stimulated human whole blood after 4 hrs by Amplex Red/H2O2-based fluorescence plate reader analysis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 321.36, ALogP 1.08, HBA 6, HBD 2, PSA 99.34, QED 0.8
Compound (SMILES): COc1ccc(-c2cc(=O)[nH]c(=S)n2CCN)c(OC)c1
InChIKey: DEBGOBSRAFGHMO-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Irreversible inhibition of MPO in LPS-stimulated human whole blood after 4 hrs by Amplex Red/H2O2-based fluorescence plate reader analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 307.38, ALogP 1.55, HBA 6, HBD 2, PSA 82.27, QED 0.82
Compound (SMILES): COc1ccc(-c2cc(=O)[nH]c(=S)n2CCO)c(OC)c1
InChIKey: SNPAWFZGNQNYDZ-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Irreversible inhibition of MPO in LPS-stimulated human whole blood after 4 hrs by Amplex Red/H2O2-based fluorescence plate reader analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 308.36, ALogP 1.58, HBA 6, HBD 2, PSA 76.48, QED 0.82
Compound (SMILES): CC(C)c1cccc(NC(=O)Nc2cccc(-c3cccc4[nH]nc(N)c34)c2)c1
InChIKey: PNJKZZZAABVQNH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human N-terminal GST-tagged VEGFR2 (789 to end residues) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) as substrate incubated for 1 hr by ADP-Glo luminescent assay
Measurement: IC50 = 6.86 nM (pChEMBL 8.15999984741211)
Descriptors: MW 385.47, ALogP 5.58, HBA 3, HBD 4, PSA 95.83, QED 0.37
Compound (SMILES): O=C(Cn1cnc([N+](=O)[O-])n1)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIKey: GARYHNNCUAMEQJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human Liver microsomes after 5 mins by LC-MS/MS method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 398.35, ALogP 1.55, HBA 7, HBD 0, PSA 97.4, QED 0.56
Compound (SMILES): O=C(Cn1cnc([N+](=O)[O-])n1)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIKey: VMQJQZZJFVZNTF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human Liver microsomes after 5 mins by LC-MS/MS method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 399.24, ALogP 1.84, HBA 7, HBD 0, PSA 97.4, QED 0.56
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c3nc(Nc4ccc(N5CCC(N(C)C)CC5)cc4OC)ncc3c(=O)n3ccnc23)c1
InChIKey: NKHMICLDWIUZLX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to EGFR T790M/L858R double mutant (unknown origin)
Measurement: Kd = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 579.67, ALogP 3.84, HBA 11, HBD 2, PSA 121.92, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)N/N=C3\C(=O)Nc4ccccc43)cc2-c2ccccc2)cc1
InChIKey: SOEGLISFSBBJCF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 expressed in Escherichia coli preincubated for 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 486.51, ALogP 2.27, HBA 7, HBD 3, PSA 148.54, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)N/N=C3\C(=O)Nc4ccc(Cl)cc43)cc2-c2ccccc2)cc1
InChIKey: ALESCHYHLRTQKO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 expressed in Escherichia coli preincubated for 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 520.96, ALogP 2.93, HBA 7, HBD 3, PSA 148.54, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)N/N=C3\C(=O)Nc4ccc(Br)cc43)cc2-c2ccccc2)cc1
InChIKey: FTMQBPMLRMDJGE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 expressed in Escherichia coli preincubated for 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 565.41, ALogP 3.04, HBA 7, HBD 3, PSA 148.54, QED 0.32
Compound (SMILES): Cc1ccc2c(c1)/C(=N/NC(=O)c1cc(-c3ccccc3)n(-c3ccc(S(N)(=O)=O)cc3)n1)C(=O)N2
InChIKey: PGDVQHMUFMRJDI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 expressed in Escherichia coli preincubated for 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 52.4 nM (pChEMBL 7.28000020980835)
Descriptors: MW 500.54, ALogP 2.58, HBA 7, HBD 3, PSA 148.54, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc(C(=O)N/N=C3\C(=O)Nc4ccccc43)c2-c2ccccc2)cc1
InChIKey: OWTKJBBUKLOBDJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 expressed in Escherichia coli preincubated for 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 486.51, ALogP 2.27, HBA 7, HBD 3, PSA 148.54, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc(C(=O)N/N=C3\C(=O)Nc4ccc(Cl)cc43)c2-c2ccccc2)cc1
InChIKey: MZYCHKRPGTXEFZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 expressed in Escherichia coli preincubated for 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 38.3 nM (pChEMBL 7.420000076293945)
Descriptors: MW 520.96, ALogP 2.93, HBA 7, HBD 3, PSA 148.54, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc(C(=O)N/N=C3\C(=O)Nc4ccc(Br)cc43)c2-c2ccccc2)cc1
InChIKey: PXTMTAHWEKRYOZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 expressed in Escherichia coli preincubated for 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 565.41, ALogP 3.04, HBA 7, HBD 3, PSA 148.54, QED 0.32
Compound (SMILES): COc1ccc2c(c1)/C(=N/NC(=O)c1cnn(-c3ccc(S(N)(=O)=O)cc3)c1-c1ccccc1)C(=O)N2
InChIKey: LGKVFGNRHVLMEY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 expressed in Escherichia coli preincubated for 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 516.54, ALogP 2.28, HBA 8, HBD 3, PSA 157.77, QED 0.33
Compound (SMILES): NCC1COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: SINNKSZURBXUGH-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Antagonist activity against NR1-1a/NR2A NMDA receptor (unknown origin) expressed in mouse recombinant L(tk-) cells assessed as inhibition of glycine and glutamate induced excitotoxicity incubated for 12 hrs by LDH assay
Measurement: IC50 = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 269.34, ALogP 2.3, HBA 3, HBD 1, PSA 44.48, QED 0.93
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)C(=O)O
InChIKey: TWWFCOBVAKAKIT-UQVNRYHBSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant neutral endopeptidase using Ala-AMC as substrate after 20 to 40 mins by fluorometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 692.78, ALogP -4.64, HBA 10, HBD 14, PSA 366.84, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)C(=O)O
InChIKey: YWJOYCGRIUEJLI-SXYSDOLCSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant neutral endopeptidase using Ala-AMC as substrate after 20 to 40 mins by fluorometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 708.85, ALogP -3.7, HBA 10, HBD 14, PSA 346.61, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCC(N)=O)C(=O)O
InChIKey: IJNARJVZENBVGC-YFNVTMOMSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant neutral endopeptidase using Ala-AMC as substrate after 20 to 40 mins by fluorometry
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 664.76, ALogP -3.77, HBA 10, HBD 12, PSA 330.96, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: DTIGZFODYCKUDI-YFNVTMOMSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant neutral endopeptidase using Ala-AMC as substrate after 20 to 40 mins by fluorometry
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 664.76, ALogP -3.77, HBA 10, HBD 12, PSA 330.96, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](N)CCC(N)=O)C(=O)O
InChIKey: LUFPXONZDNCKNJ-SXYSDOLCSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant neutral endopeptidase using Ala-AMC as substrate after 20 to 40 mins by fluorometry
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 693.76, ALogP -4.45, HBA 10, HBD 13, PSA 360.06, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=O)C(=O)O
InChIKey: WGRONEDMKFPESM-SXYSDOLCSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant neutral endopeptidase using Ala-AMC as substrate after 20 to 40 mins by fluorometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 693.76, ALogP -4.45, HBA 10, HBD 13, PSA 360.06, QED 0.03
Compound (SMILES): CC(=O)N[C@H]1[C@@H](OC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: JDHTWBCWXCCGJS-RRWJDLRRSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant neutral endopeptidase using Ala-AMC as substrate after 20 to 40 mins by fluorometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 895.97, ALogP -6.67, HBA 15, HBD 17, PSA 454.86, QED 0.02
Compound (SMILES): CC(=O)N[C@H]1[C@H](OC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: JDHTWBCWXCCGJS-UIKBPVRQSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant neutral endopeptidase using Ala-AMC as substrate after 20 to 40 mins by fluorometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 895.97, ALogP -6.67, HBA 15, HBD 17, PSA 454.86, QED 0.02
Compound (SMILES): CC(=O)N[C@H]1[C@@H](O[C@H](C)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: LSQMBMCEFHSRMB-FLDZCKPISA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant neutral endopeptidase using Ala-AMC as substrate after 20 to 40 mins by fluorometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 910, ALogP -6.28, HBA 15, HBD 17, PSA 454.86, QED 0.02
Compound (SMILES): COc1ccc(-c2cc(=O)[nH]c(=S)n2CCOC(C)C)c(OC)c1
InChIKey: DXIQTQJXBHFBHK-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Irreversible inhibition of MPO in LPS-stimulated human whole blood after 4 hrs by Amplex Red/H2O2-based fluorescence plate reader analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 350.44, ALogP 3.02, HBA 6, HBD 1, PSA 65.48, QED 0.78
Compound (SMILES): COc1ccc(OC)c(-c2cc(=O)[nH]c(=S)n2CC(N)=O)c1
InChIKey: LJBUZOGABRDGBR-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Irreversible inhibition of MPO in LPS-stimulated human whole blood after 4 hrs by Amplex Red/H2O2-based fluorescence plate reader analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 321.36, ALogP 1.08, HBA 6, HBD 2, PSA 99.34, QED 0.8
Compound (SMILES): COc1ccc(Cl)cc1-c1cc(=O)[nH]c(=S)n1CC(N)=O
InChIKey: ICYNYWFGIDGBRD-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Irreversible inhibition of MPO in LPS-stimulated human whole blood after 4 hrs by Amplex Red/H2O2-based fluorescence plate reader analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 325.78, ALogP 1.72, HBA 5, HBD 2, PSA 90.11, QED 0.84
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(C(=O)Nc1ccccc1)C2
InChIKey: XIZNPCOANDHZGE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 311.34, ALogP 2.7, HBA 4, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(C(=O)Nc1ccc(C)cc1)C2
InChIKey: QOMHBCBROBLKOL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 325.36, ALogP 3.01, HBA 4, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): CCc1ccc(NC(=O)C2Cc3cc(OC)c(OC)cc3C2=O)cc1
InChIKey: HSMMJOUCZZLYOA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 339.39, ALogP 3.26, HBA 4, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): COc1ccc(NC(=O)C2Cc3cc(OC)c(OC)cc3C2=O)cc1
InChIKey: IBQTUDJWFXBDTM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 341.36, ALogP 2.71, HBA 5, HBD 1, PSA 73.86, QED 0.85
Compound (SMILES): CCOc1ccc(NC(=O)C2Cc3cc(OC)c(OC)cc3C2=O)cc1
InChIKey: WTOFYFCWHZDYLP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 355.39, ALogP 3.1, HBA 5, HBD 1, PSA 73.86, QED 0.81
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(C(=O)Nc1ccc(F)cc1)C2
InChIKey: JTMZFFLMXWEAFD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 329.33, ALogP 2.84, HBA 4, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(C(=O)Nc1ccc(Cl)cc1)C2
InChIKey: XHXCMDALVCAUSK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 345.78, ALogP 3.35, HBA 4, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(C(=O)Nc1ccc(Br)cc1)C2
InChIKey: DIICHNLMTRCTQI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 390.23, ALogP 3.46, HBA 4, HBD 1, PSA 64.63, QED 0.81
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(C(=O)Nc1cccc(C)c1)C2
InChIKey: ZBRDIUBQXIYEBF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 325.36, ALogP 3.01, HBA 4, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): CCc1cccc(NC(=O)C2Cc3cc(OC)c(OC)cc3C2=O)c1
InChIKey: YEFRMKWPLGBQRC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 339.39, ALogP 3.26, HBA 4, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): COc1cccc(NC(=O)C2Cc3cc(OC)c(OC)cc3C2=O)c1
InChIKey: WNRFVVHTPYZICF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 341.36, ALogP 2.71, HBA 5, HBD 1, PSA 73.86, QED 0.85
Compound (SMILES): CCOc1cccc(NC(=O)C2Cc3cc(OC)c(OC)cc3C2=O)c1
InChIKey: CNZIDPVXUFSJEM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 355.39, ALogP 3.1, HBA 5, HBD 1, PSA 73.86, QED 0.81
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(C(=O)Nc1cccc(F)c1)C2
InChIKey: OKAVUOMJAGALCY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 329.33, ALogP 2.84, HBA 4, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(C(=O)Nc1cccc(Cl)c1)C2
InChIKey: CTOFXPTYLFIWMK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 345.78, ALogP 3.35, HBA 4, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(C(=O)Nc1cccc(Br)c1)C2
InChIKey: KOSUCKLBBCJIND-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 390.23, ALogP 3.46, HBA 4, HBD 1, PSA 64.63, QED 0.81
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(C(=O)Nc1ccccc1C)C2
InChIKey: MICVCQXADHILDH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 325.36, ALogP 3.01, HBA 4, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): CCc1ccccc1NC(=O)C1Cc2cc(OC)c(OC)cc2C1=O
InChIKey: IWTAUJSTUKWUKV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 6290 nM (pChEMBL 5.199999809265137)
Descriptors: MW 339.39, ALogP 3.26, HBA 4, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): COc1ccccc1NC(=O)C1Cc2cc(OC)c(OC)cc2C1=O
InChIKey: OZMDVZJVXCRYEE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 4810 nM (pChEMBL 5.320000171661377)
Descriptors: MW 341.36, ALogP 2.71, HBA 5, HBD 1, PSA 73.86, QED 0.85
Compound (SMILES): CCOc1ccccc1NC(=O)C1Cc2cc(OC)c(OC)cc2C1=O
InChIKey: PGMMLDYEAFGAOG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 6620 nM (pChEMBL 5.179999828338623)
Descriptors: MW 355.39, ALogP 3.1, HBA 5, HBD 1, PSA 73.86, QED 0.81
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(C(=O)Nc1ccccc1F)C2
InChIKey: BTWFYALHGJFPSY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 329.33, ALogP 2.84, HBA 4, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(C(=O)Nc1ccccc1Cl)C2
InChIKey: VJHZDNPGDKWBSH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 345.78, ALogP 3.35, HBA 4, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(C(=O)Nc1ccccc1Br)C2
InChIKey: GAPNLEWLECCIDA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 390.23, ALogP 3.46, HBA 4, HBD 1, PSA 64.63, QED 0.81
Compound (SMILES): COc1ccc(C2(SC[C@H](N)C(=O)O)c3ccccc3C=Cc3ccccc32)cc1
InChIKey: PHHHHYGUVGPBLS-QHCPKHFHSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of His-tagged KSP motor domain (1 to 369) (unknown origin) assessed as inhibition of microtubule-stimulated KSP ATPase activity preincuabted for 30 mins followed by ATP addition measured after 15 mins by Kinase-Glo assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 417.53, ALogP 4.62, HBA 4, HBD 2, PSA 72.55, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc(C(=O)N/N=C3\C(=O)Nc4ccc([N+](=O)[O-])cc43)c2-c2ccccc2)cc1
InChIKey: GTHFDSUHOMRPGS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 expressed in Escherichia coli preincubated for 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 31.3 nM (pChEMBL 7.5)
Descriptors: MW 531.51, ALogP 2.18, HBA 9, HBD 3, PSA 191.68, QED 0.25
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc(C(=O)N/N=C3\C(=O)N(Cc4ccccc4)c4ccccc43)c2-c2ccccc2)cc1
InChIKey: VACFFWNGDSQKKJ-BFYITVNDSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 expressed in Escherichia coli preincubated for 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 576.64, ALogP 3.87, HBA 7, HBD 2, PSA 139.75, QED 0.28
Compound (SMILES): Nc1c(C(=O)N/N=C2\C(=O)Nc3ccccc32)cnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: BEDHGUHWDPLEAX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 expressed in Escherichia coli preincubated for 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 425.43, ALogP 0.19, HBA 8, HBD 4, PSA 174.56, QED 0.43
Compound (SMILES): Nc1c(C(=O)N/N=C2\C(=O)Nc3ccc(Cl)cc32)cnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: LWOFDWPJYLPYEU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 expressed in Escherichia coli preincubated for 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 459.88, ALogP 0.84, HBA 8, HBD 4, PSA 174.56, QED 0.42
Compound (SMILES): Nc1c(C(=O)N/N=C2\C(=O)Nc3ccc(Br)cc32)cnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: YXUSNMHZXMUWOI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 expressed in Escherichia coli preincubated for 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 504.33, ALogP 0.95, HBA 8, HBD 4, PSA 174.56, QED 0.38
Compound (SMILES): COc1ccc2c(c1)/C(=N/NC(=O)c1cnn(-c3ccc(S(N)(=O)=O)cc3)c1N)C(=O)N2
InChIKey: KOQXOIGEFGOQQD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 expressed in Escherichia coli preincubated for 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 455.46, ALogP 0.2, HBA 9, HBD 4, PSA 183.79, QED 0.4
Compound (SMILES): Nc1c(C(=O)N/N=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)cnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: GQJHXMFPCFNLPS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 assessed as inhibition constant
Measurement: IC50 = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 470.43, ALogP 0.1, HBA 10, HBD 4, PSA 217.7, QED 0.3
Compound (SMILES): Nc1c(C(=O)N/N=C2\C(=O)N(Cc3ccccc3)c3ccccc32)cnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: IKEKGPBBSILIDZ-IADYIPOJSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 expressed in Escherichia coli preincubated for 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 515.56, ALogP 1.78, HBA 8, HBD 3, PSA 165.77, QED 0.33
Compound (SMILES): Cc1ccc2c(c1)/C(=N/c1cccc(S(N)(=O)=O)c1)C(=O)N2
InChIKey: MGEFUUBEKQFGOS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 565 nM (pChEMBL 6.25)
Descriptors: MW 315.35, ALogP 1.72, HBA 4, HBD 2, PSA 101.62, QED 0.88
Compound (SMILES): CN(CC(=O)c1c(-c2ccccc2)[nH]c2ccccc12)CC(=O)N1CCOCC1
InChIKey: FRUZIJBUVKTDFU-UHFFFAOYSA-N
Target: G-protein coupled receptor family C group 6 member A (SINGLE PROTEIN), Mus musculus
UniProt: Q8K4Z6
Assay: Antagonist activity at mouse GPRC6A receptor expressed in HEK293 cells assessed as inhibition of L-ornithine-induced inositol monophosphate accumulation after 1 hr by FRET assay
Measurement: IC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 391.47, ALogP 2.81, HBA 4, HBD 1, PSA 65.64, QED 0.66
Compound (SMILES): CN(CC(=O)c1c(-c2ccccc2)[nH]c2ccc(F)cc12)CC(=O)N1CCOCC1
InChIKey: CBDIOWCXCARSDH-UHFFFAOYSA-N
Target: G-protein coupled receptor family C group 6 member A (SINGLE PROTEIN), Mus musculus
UniProt: Q8K4Z6
Assay: Antagonist activity at mouse GPRC6A receptor expressed in HEK293 cells assessed as inhibition of L-ornithine-induced inositol monophosphate accumulation after 1 hr by FRET assay
Measurement: IC50 = 39800 nM (pChEMBL 4.400000095367432)
Descriptors: MW 409.46, ALogP 2.95, HBA 4, HBD 1, PSA 65.64, QED 0.64
Compound (SMILES): COc1ccc2[nH]c(-c3ccccc3)c(C(=O)CN(C)CC(=O)N3CCOCC3)c2c1
InChIKey: LYIHJKGXTOKLHM-UHFFFAOYSA-N
Target: G-protein coupled receptor family C group 6 member A (SINGLE PROTEIN), Mus musculus
UniProt: Q8K4Z6
Assay: Antagonist activity at mouse GPRC6A receptor expressed in HEK293 cells assessed as inhibition of L-ornithine-induced inositol monophosphate accumulation after 1 hr by FRET assay
Measurement: IC50 = 66100 nM (pChEMBL 4.179999828338623)
Descriptors: MW 421.5, ALogP 2.82, HBA 5, HBD 1, PSA 74.87, QED 0.59
Compound (SMILES): CN(CC(=O)c1c(-c2ccc(F)cc2)[nH]c2ccccc12)CC(=O)N1CCOCC1
InChIKey: IVHFKWUBKJQNBN-UHFFFAOYSA-N
Target: G-protein coupled receptor family C group 6 member A (SINGLE PROTEIN), Mus musculus
UniProt: Q8K4Z6
Assay: Antagonist activity at mouse GPRC6A receptor expressed in HEK293 cells assessed as inhibition of L-ornithine-induced inositol monophosphate accumulation after 1 hr by FRET assay
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 409.46, ALogP 2.95, HBA 4, HBD 1, PSA 65.64, QED 0.64
Compound (SMILES): COc1ccc(-c2[nH]c3ccccc3c2C(=O)CN(C)CC(=O)N2CCOCC2)cc1
InChIKey: LRHFIHBNRRLFSM-UHFFFAOYSA-N
Target: G-protein coupled receptor family C group 6 member A (SINGLE PROTEIN), Mus musculus
UniProt: Q8K4Z6
Assay: Antagonist activity at mouse GPRC6A receptor expressed in HEK293 cells assessed as inhibition of L-ornithine-induced inositol monophosphate accumulation after 1 hr by FRET assay
Measurement: IC50 = 9330 nM (pChEMBL 5.03000020980835)
Descriptors: MW 421.5, ALogP 2.82, HBA 5, HBD 1, PSA 74.87, QED 0.59
Compound (SMILES): O=C(CN1CCCC(C(=O)N2CCOCC2)C1)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: FKKXSOZSQAQHFN-UHFFFAOYSA-N
Target: G-protein coupled receptor family C group 6 member A (SINGLE PROTEIN), Mus musculus
UniProt: Q8K4Z6
Assay: Antagonist activity at mouse GPRC6A receptor expressed in HEK293 cells assessed as inhibition of L-ornithine-induced inositol monophosphate accumulation after 1 hr by FRET assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 431.54, ALogP 3.59, HBA 4, HBD 1, PSA 65.64, QED 0.63
Compound (SMILES): CN(CC(=O)c1c(-c2ccccc2)[nH]c2ccccc12)CC(=O)N1CCCC1
InChIKey: HDLUCMSIMDMSQH-UHFFFAOYSA-N
Target: G-protein coupled receptor family C group 6 member A (SINGLE PROTEIN), Mus musculus
UniProt: Q8K4Z6
Assay: Antagonist activity at mouse GPRC6A receptor expressed in HEK293 cells assessed as inhibition of L-ornithine-induced inositol monophosphate accumulation after 1 hr by FRET assay
Measurement: IC50 = 57300 nM (pChEMBL 4.239999771118164)
Descriptors: MW 375.47, ALogP 3.57, HBA 3, HBD 1, PSA 56.41, QED 0.67
Compound (SMILES): CN(CCN1CCOCC1)CC(=O)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: BEQQTFBHBHMGEU-UHFFFAOYSA-N
Target: G-protein coupled receptor family C group 6 member A (SINGLE PROTEIN), Mus musculus
UniProt: Q8K4Z6
Assay: Antagonist activity at mouse GPRC6A receptor expressed in HEK293 cells assessed as inhibition of L-ornithine-induced inositol monophosphate accumulation after 1 hr by FRET assay
Measurement: IC50 = 6170 nM (pChEMBL 5.210000038146973)
Descriptors: MW 377.49, ALogP 3.28, HBA 4, HBD 1, PSA 48.57, QED 0.64
Compound (SMILES): COc1cc2c3c(c1OCc1ccc(Br)cc1)-c1cc4c(cc1CC3N(C)CC2)OCO4
InChIKey: AJIMVLSQIMXLNV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]-GR127543 from recombinant human 5-HT1D receptor after 1.5 hrs by Microbeta scintillation counting analysis
Measurement: Ki > 900 nM (pChEMBL 6.046000003814697)
Descriptors: MW 494.39, ALogP 5.52, HBA 5, HBD 0, PSA 40.16, QED 0.48