lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CC(C)C)C(=O)O)nn1-c1ccc(F)cc1
InChIKey: QFPJNQKPPAKGRP-SFHVURJKSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in cells c-expressing Galphaq16 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 455.49, ALogP 3.92, HBA 6, HBD 2, PSA 102.68, QED 0.51
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccccc3)cc2s1
InChIKey: QRKJGBJCNLLUER-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K-gamma (unknown origin) using [33P]ATP as substrate after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 268.34, ALogP 3.92, HBA 3, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cncc(C)c3)cc2s1
InChIKey: IAMWJEXKKUVSJY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K-gamma (unknown origin) using [33P]ATP as substrate after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 283.36, ALogP 3.63, HBA 4, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): COc1cncc(-c2ccc3nc(NC(C)=O)sc3c2)c1
InChIKey: OJHQTTWFOODEQF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K-gamma (unknown origin) using [33P]ATP as substrate after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 299.36, ALogP 3.33, HBA 5, HBD 1, PSA 64.11, QED 0.81
Compound (SMILES): CCOc1cncc(-c2ccc3nc(NC(C)=O)sc3c2)c1
InChIKey: UKRMJRIYSXBBEO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K-gamma (unknown origin) using [33P]ATP as substrate after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 313.38, ALogP 3.72, HBA 5, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cncc(F)c3)cc2s1
InChIKey: KMIMQLLWTXQPQN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K-gamma (unknown origin) using [33P]ATP as substrate after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 287.32, ALogP 3.46, HBA 4, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cncc(C#N)c3)cc2s1
InChIKey: ATLCNPBFKZUOFJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K-gamma (unknown origin) using [33P]ATP as substrate after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 294.34, ALogP 3.19, HBA 5, HBD 1, PSA 78.67, QED 0.79
Compound (SMILES): COc1ccc(-c2ccc3nc(NC(C)=O)sc3c2)cn1
InChIKey: FGVASWBGGOBISG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K-gamma (unknown origin) using [33P]ATP as substrate after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 299.36, ALogP 3.33, HBA 5, HBD 1, PSA 64.11, QED 0.81
Compound (SMILES): COc1cc(-c2ccc3nc(NC(C)=O)sc3c2)cnc1OC
InChIKey: LDXCGIQCCYUSHC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K-gamma (unknown origin) using [33P]ATP as substrate after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 329.38, ALogP 3.33, HBA 6, HBD 1, PSA 73.34, QED 0.79
Compound (SMILES): CCc1ncc(-c2ccc3nc(NC(C)=O)sc3c2)cc1OC
InChIKey: FCUXHSRTPCBJMI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K-gamma (unknown origin) using [33P]ATP as substrate after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 327.41, ALogP 3.89, HBA 5, HBD 1, PSA 64.11, QED 0.79
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cnc4nccnc4c3)cc2s1
InChIKey: WBLTUPGQADTMQO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K-gamma (unknown origin) using [33P]ATP as substrate after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 321.37, ALogP 3.26, HBA 6, HBD 1, PSA 80.66, QED 0.61
Compound (SMILES): COc1cncc(-c2ccc3nc(NC(=O)N(C)C)sc3c2)c1
InChIKey: NWTMMYFZUWONEI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin) using [33P]ATP as substrate after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 328.4, ALogP 3.46, HBA 5, HBD 1, PSA 67.35, QED 0.8
Compound (SMILES): CCNC(=O)Nc1nc2ccc(-c3cncc(OC)c3)cc2s1
InChIKey: NRQJNWMHLPKGKI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin) using [33P]ATP as substrate after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 328.4, ALogP 3.51, HBA 5, HBD 2, PSA 76.14, QED 0.77
Compound (SMILES): COc1cncc(-c2ccc3nc(NC(=O)NCCCN(C)C)sc3c2)c1
InChIKey: DLRVZLMCDLOVJL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin) using [33P]ATP as substrate after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 385.49, ALogP 3.44, HBA 6, HBD 2, PSA 79.38, QED 0.61
Compound (SMILES): COc1cncc(-c2ccc3nc(NC(=O)NCC(=O)NCC(F)(F)F)sc3c2)c1
InChIKey: ZOLZIBOHJQMDHI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin) using [33P]ATP as substrate after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 439.42, ALogP 3.17, HBA 6, HBD 3, PSA 105.24, QED 0.55
Compound (SMILES): COc1cncc(-c2ccc3nc(NC(=O)NCCC(=O)NCC(F)(F)F)sc3c2)c1
InChIKey: IIZVKFYZFQTGEB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin) using [33P]ATP as substrate after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 453.45, ALogP 3.56, HBA 6, HBD 3, PSA 105.24, QED 0.51
Compound (SMILES): COc1cncc(-c2ccc3nc(NC(=O)NCCc4c[nH]cn4)sc3c2)c1
InChIKey: WZPLCQSBXZINOK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin) using [33P]ATP as substrate after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 394.46, ALogP 3.45, HBA 6, HBD 3, PSA 104.82, QED 0.46
Compound (SMILES): COc1cncc(-c2ccc3nc(NC(=O)NCCc4cn(C)cn4)sc3c2)c1
InChIKey: JLPXJIYPCJOCOK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin) using [33P]ATP as substrate after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 408.49, ALogP 3.46, HBA 7, HBD 2, PSA 93.96, QED 0.51
Compound (SMILES): CCn1cnc(CCNC(=O)Nc2nc3ccc(-c4cncc(OC)c4)cc3s2)c1
InChIKey: LCMHSLJJLJYDPS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin) using [33P]ATP as substrate after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 422.51, ALogP 3.95, HBA 7, HBD 2, PSA 93.96, QED 0.47
Compound (SMILES): CCCn1cnc(CCNC(=O)Nc2nc3ccc(-c4cncc(OC)c4)cc3s2)c1
InChIKey: VYPWROGLWNYKDD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K-gamma (unknown origin) using [33P]ATP as substrate after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 436.54, ALogP 4.34, HBA 7, HBD 2, PSA 93.96, QED 0.43
Compound (SMILES): COc1cncc(-c2ccc3nc(NC(=O)NCCc4cncn4C)sc3c2)c1
InChIKey: LWEIOXGOXUSRJQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K-gamma (unknown origin) using [33P]ATP as substrate after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 408.49, ALogP 3.46, HBA 7, HBD 2, PSA 93.96, QED 0.51
Compound (SMILES): COc1cncc(-c2ccc3nc(NC(=O)NCCOc4ccccc4)sc3c2)c1
InChIKey: KNFODNKZMBNGHS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K-gamma (unknown origin) using [33P]ATP as substrate after 15 mins by liquid scintillation counting analysis
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 420.49, ALogP 4.57, HBA 6, HBD 2, PSA 85.37, QED 0.43
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)CN)c2)ncc1Cl
InChIKey: HBJCTXQIDBQUKL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 425.88, ALogP 2.87, HBA 7, HBD 5, PSA 134.06, QED 0.39
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2cccc(NC(=O)CNC(=O)OC(C)(C)C)c2)ncc1Cl
InChIKey: USGJBEWPFUGSJX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 543.99, ALogP 4.58, HBA 8, HBD 5, PSA 146.37, QED 0.28
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)CNC(=O)N3CCCC3)c2)ncc1Cl
InChIKey: WINJVTFORQNSNW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 52.5 nM (pChEMBL 7.28000020980835)
Descriptors: MW 523, ALogP 3.72, HBA 7, HBD 5, PSA 140.38, QED 0.3
Compound (SMILES): COc1ccc(-c2ccnc(NCCc3ccc(OC)c(OC)c3)n2)cc1
InChIKey: QMHLIKGCSYMBMS-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in CHO cells assessed as cAMP production after 30 mins by Alphascreen assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.43, ALogP 3.82, HBA 6, HBD 1, PSA 65.5, QED 0.65
Compound (SMILES): CC(C)CC(=O)NC1=NN(C(=O)CC(C)C)C(C)(c2ccccc2)S1
InChIKey: OSSVSMDGQRWKKE-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 (unknown origin)
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 361.51, ALogP 3.91, HBA 4, HBD 1, PSA 61.77, QED 0.86
Compound (SMILES): CN1CCN(C(=O)C2(C(=O)Nc3cc(F)c(F)cc3F)CC2)c2ccccc21
InChIKey: MUDBQOKFCGOYJC-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed as cAMP level after 48 hrs by fluorescent assay
Measurement: EC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 389.38, ALogP 3.31, HBA 3, HBD 1, PSA 52.65, QED 0.65
Compound (SMILES): O=C1NCCC[C@@H]1C(=O)N[C@@H](CCCCCS)C(=O)Nc1ccccc1
InChIKey: ILCBWDQDWOLKIQ-HOTGVXAUSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 377.51, ALogP 2.13, HBA 4, HBD 4, PSA 87.3, QED 0.3
Compound (SMILES): Cc1cccc(NC(=O)[C@H](CCCCCS)NC(=O)[C@@H]2CCCC(=O)N2)c1
InChIKey: JTIATMCBWUQBGH-IRXDYDNUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 391.54, ALogP 2.58, HBA 4, HBD 4, PSA 87.3, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)[C@H](CCCCCS)NC(=O)[C@@H]2CCCC(=O)N2)cc1
InChIKey: PVOSRCQGYUSIRG-IRXDYDNUSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 391.54, ALogP 2.58, HBA 4, HBD 4, PSA 87.3, QED 0.39
Compound (SMILES): O=C1CC[C@@H](C(=O)N[C@@H](CCCCCS)C(=O)Nc2ccccc2)N1
InChIKey: YYSCXBPFYMVUDP-GJZGRUSLSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 363.48, ALogP 1.88, HBA 4, HBD 4, PSA 87.3, QED 0.4
Compound (SMILES): O=C1CC[C@@H](C(=O)N[C@H](CCCCCS)C(=O)Nc2ccccc2)N1
InChIKey: YYSCXBPFYMVUDP-CABCVRRESA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 363.48, ALogP 1.88, HBA 4, HBD 4, PSA 87.3, QED 0.4
Compound (SMILES): O=C1CC[C@H](C(=O)N[C@H](CCCCCS)C(=O)Nc2ccccc2)N1
InChIKey: YYSCXBPFYMVUDP-HUUCEWRRSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 363.48, ALogP 1.88, HBA 4, HBD 4, PSA 87.3, QED 0.4
Compound (SMILES): CN1C(=O)CC[C@@H]1C(=O)N[C@@H](CCCCCS)C(=O)Nc1ccccc1
InChIKey: RRSOMHWPOGYOKM-JKSUJKDBSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 377.51, ALogP 2.22, HBA 4, HBD 3, PSA 78.51, QED 0.46
Compound (SMILES): Cc1cccc(NC(=O)[C@H](CCCCCS)NC(=O)[C@@H]2CCC(=O)N2)c1
InChIKey: WTVTUDSHHDAXCN-HOTGVXAUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 377.51, ALogP 2.19, HBA 4, HBD 4, PSA 87.3, QED 0.39
Compound (SMILES): Cc1cccc(NC(=O)[C@H](CCCCCS)NC(=O)[C@H]2CCC(=O)N2)c1
InChIKey: WTVTUDSHHDAXCN-JKSUJKDBSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 377.51, ALogP 2.19, HBA 4, HBD 4, PSA 87.3, QED 0.39
Compound (SMILES): Cc1cccc(NC(=O)[C@H](CCCCCS)NC(=O)[C@H]2CCC(=O)N2C)c1
InChIKey: DTTIQSUWHKFPML-DLBZAZTESA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 391.54, ALogP 2.53, HBA 4, HBD 3, PSA 78.51, QED 0.45
Compound (SMILES): O=C1NC[C@@H](c2ccccc2)[C@@H]1C(=O)N[C@@H](CCCCCS)C(=O)Nc1ccccc1
InChIKey: UHKDIMIVZUCWEH-ACRUOGEOSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 439.58, ALogP 3.13, HBA 4, HBD 4, PSA 87.3, QED 0.26
Compound (SMILES): O=C1NC[C@H](c2ccccc2)[C@H]1C(=O)N[C@@H](CCCCCS)C(=O)Nc1ccccc1
InChIKey: UHKDIMIVZUCWEH-QHAWAJNXSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 439.58, ALogP 3.13, HBA 4, HBD 4, PSA 87.3, QED 0.26
Compound (SMILES): O=C1NC[C@H](c2ccccc2)[C@@H]1C(=O)N[C@@H](CCCCCS)C(=O)Nc1ccccc1
InChIKey: UHKDIMIVZUCWEH-HKBOAZHASA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 439.58, ALogP 3.13, HBA 4, HBD 4, PSA 87.3, QED 0.26
Compound (SMILES): O=C1NC[C@@H](c2ccccc2)[C@H]1C(=O)N[C@@H](CCCCCS)C(=O)Nc1ccccc1
InChIKey: UHKDIMIVZUCWEH-PCCBWWKXSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 439.58, ALogP 3.13, HBA 4, HBD 4, PSA 87.3, QED 0.26
Compound (SMILES): O=C1C[C@@H](C(=O)N[C@@H](CCCCCS)C(=O)Nc2ccccc2)N1
InChIKey: LZODJSNRNSCPJV-KBPBESRZSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 349.46, ALogP 1.49, HBA 4, HBD 4, PSA 87.3, QED 0.31
Compound (SMILES): O=C(CCCCCCS)NC1CCCC1
InChIKey: GXOOMZQLPATTMH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 865 nM (pChEMBL 6.059999942779541)
Descriptors: MW 229.39, ALogP 2.93, HBA 2, HBD 2, PSA 29.1, QED 0.51
Compound (SMILES): O=C1CCC[C@@H](C(=O)N[C@@H](CCCCCS)C(=O)NC2CCCC2)N1
InChIKey: QOXLRWMTGBTFSF-GJZGRUSLSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 369.53, ALogP 1.69, HBA 4, HBD 4, PSA 87.3, QED 0.37
Compound (SMILES): O=C(CCCCCCS)NCc1ccc(C(F)(F)F)cc1
InChIKey: USHSMQJPFGHNIF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 5960 nM (pChEMBL 5.21999979019165)
Descriptors: MW 319.39, ALogP 4.2, HBA 2, HBD 2, PSA 29.1, QED 0.55
Compound (SMILES): O=C1CCC[C@@H](C(=O)N[C@@H](CCCCCS)C(=O)NCc2ccc(C(F)(F)F)cc2)N1
InChIKey: QVHKENDYYOPWET-IRXDYDNUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 459.53, ALogP 2.97, HBA 4, HBD 4, PSA 87.3, QED 0.32
Compound (SMILES): O=C(CCCCCCS)NCc1cccc(OCc2ccccc2)c1
InChIKey: IUGCCYATPOSLED-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 357.52, ALogP 4.76, HBA 3, HBD 2, PSA 38.33, QED 0.45
Compound (SMILES): O=C1CCC[C@@H](C(=O)N[C@@H](CCCCCS)C(=O)NCc2cccc(OCc3ccccc3)c2)N1
InChIKey: NEGLYSNZRMUEHF-ZEQRLZLVSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 658 nM (pChEMBL 6.179999828338623)
Descriptors: MW 497.66, ALogP 3.53, HBA 5, HBD 4, PSA 96.53, QED 0.25
Compound (SMILES): Cc1cccc(CCNC(=O)CCCCCCS)c1
InChIKey: SWLGNYUDHVEWKG-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using fluorogenic tetrapeptide RHK(Ac)K(Ac) substrate by fluorescence assay
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 279.45, ALogP 3.53, HBA 2, HBD 2, PSA 29.1, QED 0.53
Compound (SMILES): Cc1cccc(CCNC(=O)[C@H](CCCCCS)NC(=O)[C@@H]2CCCC(=O)N2)c1
InChIKey: QNJCPEYHBKCISJ-OALUTQOASA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 419.59, ALogP 2.3, HBA 4, HBD 4, PSA 87.3, QED 0.33
Compound (SMILES): O=C(CCCCCCS)N1CCc2ccccc2C1
InChIKey: JQHRRHBTUSQHKG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 277.43, ALogP 3.45, HBA 2, HBD 1, PSA 20.31, QED 0.62
Compound (SMILES): O=C1CCC[C@@H](C(=O)N[C@@H](CCCCCS)C(=O)N2CCc3ccccc3C2)N1
InChIKey: ACYSJVQNEBVOLM-OALUTQOASA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using fluorogenic tetrapeptide RHK(Ac)K(Ac) substrate by fluorescence assay
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 417.58, ALogP 2.21, HBA 4, HBD 3, PSA 78.51, QED 0.45
Compound (SMILES): COc1ccc2nc3c(c(NCCCNC4=C(Cl)C(=O)c5ccccc5C4=O)c2c1)CCCC3
InChIKey: IWUDCTOFAHCCJE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE after 5 mins by Ellman method
Measurement: IC50 = 809 nM (pChEMBL 6.090000152587891)
Descriptors: MW 475.98, ALogP 5.04, HBA 6, HBD 2, PSA 80.32, QED 0.47
Compound (SMILES): O=C1C(Cl)=C(NCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)C(=O)c2ccccc21
InChIKey: RQRGYKWAWXKBKX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE after 5 mins by Ellman method
Measurement: IC50 = 3.21 nM (pChEMBL 8.489999771118164)
Descriptors: MW 466.37, ALogP 5.3, HBA 5, HBD 2, PSA 71.09, QED 0.5
Compound (SMILES): O=C1C(Cl)=C(NCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)C(=O)c2ccccc21
InChIKey: YIHUNKHKTCXRQL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE after 5 mins by Ellman method
Measurement: IC50 = 8.94 nM (pChEMBL 8.050000190734863)
Descriptors: MW 480.4, ALogP 5.69, HBA 5, HBD 2, PSA 71.09, QED 0.44
Compound (SMILES): O=C1C(Cl)=C(NCCNc2c3c(nc4ccccc24)CCCC3)C(=O)c2ccccc21
InChIKey: FXNPZCDRGIBCKM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE after 5 mins by Ellman method
Measurement: IC50 = 96.1 nM (pChEMBL 7.019999980926514)
Descriptors: MW 431.92, ALogP 4.64, HBA 5, HBD 2, PSA 71.09, QED 0.58
Compound (SMILES): O=C1C(Cl)=C(NCCCNc2c3c(nc4ccccc24)CCCC3)C(=O)c2ccccc21
InChIKey: UFGSUGXQTOJRGK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE after 5 mins by Ellman method
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 445.95, ALogP 5.03, HBA 5, HBD 2, PSA 71.09, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccccc1S(=O)(=O)NC(=O)c1ccc(C#Cc2ccccc2)cc1
InChIKey: WFNZZJNAYSLGAM-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES-1 in expressed in Sf9 cell microsomes using PGH2 substrate and GSH by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 440.5, ALogP 1.85, HBA 5, HBD 2, PSA 123.4, QED 0.6
Compound (SMILES): O=C(N1CCN(C(c2ccccc2)c2ccccc2)CC1)n1cncn1
InChIKey: DAHGNJMKRWHRFF-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of rat MAGL
Measurement: IC50 = 0.589 nM (pChEMBL 9.229999542236328)
Descriptors: MW 347.42, ALogP 2.65, HBA 5, HBD 0, PSA 54.26, QED 0.73
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: PVDHFGSVZJMTCK-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL expressed in HEK293 cells using 2-AG as substrate
Measurement: IC50 = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 417.47, ALogP 4.5, HBA 5, HBD 0, PSA 75.92, QED 0.45
Compound (SMILES): O=C(N1CCN(C(c2ccccc2)c2ccccc2)CC1)n1nnc2cccnc21
InChIKey: XYDGGRXBTZATHJ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL expressed in HEK293 cells using 2-AG as substrate
Measurement: IC50 = 1.698 nM (pChEMBL 8.770000457763672)
Descriptors: MW 398.47, ALogP 3.2, HBA 6, HBD 0, PSA 67.15, QED 0.53
Compound (SMILES): O=C(N1CCN(C(c2ccccc2)c2ccccc2)CC1)n1ccnc1
InChIKey: PTKAINQTOAZJAM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH expressed in COS7 cells using anandamide as substrate
Measurement: IC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 346.43, ALogP 3.26, HBA 4, HBD 0, PSA 41.37, QED 0.73
Compound (SMILES): O=C(N1CCN(c2ccccc2)CC1)n1nnc2cccnc21
InChIKey: GCZOSXRTJIOCIC-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL expressed in HEK293 cells using 2-AG as substrate
Measurement: IC50 = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 308.35, ALogP 1.62, HBA 6, HBD 0, PSA 67.15, QED 0.68
Compound (SMILES): O=C(N1CCN(c2ccccc2)CC1)n1cncn1
InChIKey: QJNXPTCCLVHSKB-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL expressed in HEK293 cells using 2-AG as substrate
Measurement: IC50 = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 257.3, ALogP 1.07, HBA 5, HBD 0, PSA 54.26, QED 0.77
Compound (SMILES): CCOC(=O)N1CCN(C(=O)n2nnc3cccnc32)CC1
InChIKey: VQTGYFFKDTXEAC-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL expressed in HEK293 cells using 2-AG as substrate
Measurement: IC50 = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 304.31, ALogP 0.57, HBA 7, HBD 0, PSA 93.45, QED 0.76
Compound (SMILES): CCOC(=O)N1CCN(C(=O)n2cncn2)CC1
InChIKey: XDXDRBGQIZGZPJ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL expressed in HEK293 cells using 2-AG as substrate
Measurement: IC50 = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 253.26, ALogP 0.02, HBA 6, HBD 0, PSA 80.56, QED 0.7
Compound (SMILES): O=C(N1CCN(Cc2cccc(Oc3ccccc3)c2)CC1)n1cncn1
InChIKey: HPBUDCFJCZABOH-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL expressed in HEK293 cells using 2-AG as substrate
Measurement: IC50 = 0.5495 nM (pChEMBL 9.260000228881836)
Descriptors: MW 363.42, ALogP 2.86, HBA 6, HBD 0, PSA 63.49, QED 0.71
Compound (SMILES): O=C(N1CCN(Cc2cccc(Oc3ccccc3)c2)CC1)n1nnc2ccccc21
InChIKey: JUHJGIJJCBPJTA-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL expressed in HEK293 cells using 2-AG as substrate
Measurement: IC50 = 7.762 nM (pChEMBL 8.109999656677246)
Descriptors: MW 413.48, ALogP 4.01, HBA 6, HBD 0, PSA 63.49, QED 0.51
Compound (SMILES): O=C(N1CCN(Cc2cccc(Oc3ccccc3)c2)CC1)n1nnc2cccnc21
InChIKey: KHOGJXAUCIGCTM-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL expressed in HEK293 cells using 2-AG as substrate
Measurement: IC50 = 5.495 nM (pChEMBL 8.260000228881836)
Descriptors: MW 414.47, ALogP 3.4, HBA 7, HBD 0, PSA 76.38, QED 0.51
Compound (SMILES): O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2cccc(Oc3ccccc3)c2)CC1
InChIKey: AVSCNEOUWSVZEY-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human full length MAGL expressed in HEK293 cells preincubated for 30 mins followed by FP-Rh addition after 30 mins by gel-based ABPP assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 462.39, ALogP 5.23, HBA 4, HBD 0, PSA 42.01, QED 0.57
Compound (SMILES): O=C(N1CCN(Cc2cccc(Oc3ccccc3)c2)CC1)n1ccnc1
InChIKey: LUVFYELCNQAENZ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL expressed in HEK293 cells using 2-AG as substrate
Measurement: IC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 362.43, ALogP 3.46, HBA 5, HBD 0, PSA 50.6, QED 0.71
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2ccc(Oc3ccccc3)cc2)CC1
InChIKey: YXMQGAUBOZOUHK-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL expressed in HEK293 cells using 2-AG as substrate
Measurement: IC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 433.46, ALogP 4.7, HBA 6, HBD 0, PSA 85.15, QED 0.41
Compound (SMILES): O=C(N1CCN(Cc2ccc(Oc3ccccc3)cc2)CC1)n1nnc2ccccc21
InChIKey: FDUNIALFTNBMDG-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL expressed in HEK293 cells using 2-AG as substrate
Measurement: IC50 = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 413.48, ALogP 4.01, HBA 6, HBD 0, PSA 63.49, QED 0.51
Compound (SMILES): O=C(N1CCN(Cc2ccc(Oc3ccccc3)cc2)CC1)n1ccnc1
InChIKey: BBLXIBKDDPPJBC-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL expressed in HEK293 cells using 2-AG as substrate
Measurement: IC50 = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 362.43, ALogP 3.46, HBA 5, HBD 0, PSA 50.6, QED 0.71
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(C(c2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)CC1
InChIKey: DHQBITYMJGNMLN-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL expressed in HEK293 cells using 2-AG as substrate
Measurement: IC50 = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 504.5, ALogP 5.1, HBA 8, HBD 0, PSA 109.6, QED 0.35
Compound (SMILES): O=C(N1CCC(C(O)(c2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)CC1)n1cncn1
InChIKey: LFNGSASLEZZGTL-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL expressed in HEK293 cells using 2-AG as substrate
Measurement: IC50 = 0.6918 nM (pChEMBL 9.15999984741211)
Descriptors: MW 450.45, ALogP 2.35, HBA 9, HBD 1, PSA 108.17, QED 0.65
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cncc(F)c3)cc(-c3ncccn3)c2[nH]1
InChIKey: FKCGKEHVIVGGDU-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of aureus Escherichia coli DNA gyrase A2B2 using pBR322 plasmid DNA as substrate by coupled enzyme reaction assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 377.38, ALogP 3.36, HBA 5, HBD 3, PSA 108.48, QED 0.51
Compound (SMILES): CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3c(C#N)ccnc32)CC1
InChIKey: SEMUBDLGVZWDDH-UHFFFAOYSA-N
Target: Sodium-dependent neutral amino acid transporter B(0)AT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2J7
Assay: Inhibition of eGFP-tagged human B0AT2 expressed in HEK293 cells measured within 10 mins by [3H]proline uptake assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 407.9, ALogP 4.76, HBA 4, HBD 0, PSA 66.22, QED 0.68
Compound (SMILES): CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3c(CO)ccnc32)CC1
InChIKey: BCKYTUFUNAGTDV-UHFFFAOYSA-N
Target: Sodium-dependent neutral amino acid transporter B(0)AT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2J7
Assay: Inhibition of eGFP-tagged human B0AT2 expressed in HEK293 cells measured within 10 mins by [3H]proline uptake assay
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 412.92, ALogP 4.38, HBA 4, HBD 1, PSA 62.66, QED 0.79
Compound (SMILES): CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(O)cnc32)CC1
InChIKey: KCVVQHZYLIQAEG-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to human H1 histamine receptor expressed in CHO cells after 1 hr by calcium 5 dye-based FLIPR assay
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 398.89, ALogP 4.59, HBA 4, HBD 1, PSA 62.66, QED 0.76
Compound (SMILES): CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(OC)cnc32)CC1
InChIKey: XIUQXOBEGLVYPC-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in Sf9 cells by scintillation counting method
Measurement: Ki = 1955 nM (pChEMBL 5.710000038146973)
Descriptors: MW 412.92, ALogP 4.9, HBA 4, HBD 0, PSA 51.66, QED 0.7
Compound (SMILES): CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3ccc(C#N)nc32)CC1
InChIKey: MOMAIAHEAGWRMW-UHFFFAOYSA-N
Target: Sodium-dependent neutral amino acid transporter B(0)AT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2J7
Assay: Inhibition of eGFP-tagged human B0AT2 expressed in HEK293 cells measured within 10 mins by [3H]proline uptake assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 407.9, ALogP 4.76, HBA 4, HBD 0, PSA 66.22, QED 0.68
Compound (SMILES): CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3ccc(CO)nc32)CC1
InChIKey: XTEULJRKHVVHLA-UHFFFAOYSA-N
Target: Sodium-dependent neutral amino acid transporter B(0)AT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2J7
Assay: Inhibition of eGFP-tagged human B0AT2 expressed in HEK293 cells measured within 10 mins by [3H]proline uptake assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 412.92, ALogP 4.38, HBA 4, HBD 1, PSA 62.66, QED 0.79
Compound (SMILES): CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3ccc(C(=O)OC)nc32)CC1
InChIKey: QCAINJLOQVFTKT-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in Sf9 cells by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 440.93, ALogP 4.67, HBA 5, HBD 0, PSA 68.73, QED 0.63
Compound (SMILES): CCOC(=O)N1CC=C(C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: ZORGYPXITGWTSB-UHFFFAOYSA-N
Target: Sodium-dependent neutral amino acid transporter B(0)AT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2J7
Assay: Inhibition of eGFP-tagged human B0AT2 expressed in HEK293 cells measured within 10 mins by [3H]proline uptake assay
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 382.89, ALogP 4.75, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): CCSC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: LLGWSWSQVYGLNW-UHFFFAOYSA-N
Target: Sodium-dependent neutral amino acid transporter B(0)AT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2J7
Assay: Inhibition of eGFP-tagged human B0AT2 expressed in HEK293 cells measured within 10 mins by [3H]proline uptake assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 398.96, ALogP 5.6, HBA 3, HBD 0, PSA 33.2, QED 0.63
Compound (SMILES): CCNC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: DBCLSIUOUISKKH-UHFFFAOYSA-N
Target: Sodium-dependent neutral amino acid transporter B(0)AT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2J7
Assay: Inhibition of eGFP-tagged human B0AT2 expressed in HEK293 cells measured within 10 mins by [3H]proline uptake assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 381.91, ALogP 4.46, HBA 2, HBD 1, PSA 45.23, QED 0.79
Compound (SMILES): CCCS(=O)(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: MQRYPNWHTGJJKM-UHFFFAOYSA-N
Target: Sodium-dependent neutral amino acid transporter B(0)AT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2J7
Assay: Inhibition of eGFP-tagged human B0AT2 expressed in HEK293 cells measured within 10 mins by [3H]proline uptake assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 416.97, ALogP 4.47, HBA 3, HBD 0, PSA 50.27, QED 0.74
Compound (SMILES): COC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: XTGUGVYFFYZHSJ-UHFFFAOYSA-N
Target: Sodium-dependent neutral amino acid transporter B(0)AT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2J7
Assay: Inhibition of eGFP-tagged human B0AT2 expressed in HEK293 cells measured within 10 mins by [3H]proline uptake assay
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 368.86, ALogP 4.5, HBA 3, HBD 0, PSA 42.43, QED 0.69
Compound (SMILES): CCCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: KJAAGARBIUMSQU-UHFFFAOYSA-N
Target: Sodium-dependent neutral amino acid transporter B(0)AT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2J7
Assay: Inhibition of eGFP-tagged human B0AT2 expressed in HEK293 cells measured within 10 mins by [3H]proline uptake assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 396.92, ALogP 5.28, HBA 3, HBD 0, PSA 42.43, QED 0.69
Compound (SMILES): CC(C)OC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: QRYFYKLTICKWQF-UHFFFAOYSA-N
Target: Sodium-dependent neutral amino acid transporter B(0)AT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2J7
Assay: Inhibition of eGFP-tagged human B0AT2 expressed in HEK293 cells measured within 10 mins by [3H]proline uptake assay
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 396.92, ALogP 5.28, HBA 3, HBD 0, PSA 42.43, QED 0.66
Compound (SMILES): CC(C)COC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: AMBATUWSQRROKC-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in Sf9 cells by scintillation counting method
Measurement: Ki = 1274 nM (pChEMBL 5.889999866485596)
Descriptors: MW 410.95, ALogP 5.52, HBA 3, HBD 0, PSA 42.43, QED 0.65
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: UXTASJYYALBGBL-UHFFFAOYSA-N
Target: Sodium-dependent neutral amino acid transporter B(0)AT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2J7
Assay: Inhibition of eGFP-tagged human B0AT2 expressed in HEK293 cells measured within 10 mins by [3H]proline uptake assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 410.95, ALogP 5.67, HBA 3, HBD 0, PSA 42.43, QED 0.56
Compound (SMILES): C=CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: GRFOBHAETCCGKB-UHFFFAOYSA-N
Target: Sodium-dependent neutral amino acid transporter B(0)AT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2J7
Assay: Inhibition of eGFP-tagged human B0AT2 expressed in HEK293 cells measured within 10 mins by [3H]proline uptake assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 394.9, ALogP 5.05, HBA 3, HBD 0, PSA 42.43, QED 0.67
Compound (SMILES): O=C(Oc1ccccc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: DMMQCXMHHCHCSB-UHFFFAOYSA-N
Target: Sodium-dependent neutral amino acid transporter B(0)AT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2J7
Assay: Inhibition of eGFP-tagged human B0AT2 expressed in HEK293 cells measured within 10 mins by [3H]proline uptake assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 430.94, ALogP 5.93, HBA 3, HBD 0, PSA 42.43, QED 0.48
Compound (SMILES): O=C(OCc1ccccc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: NQNCOUDAVTVWHH-UHFFFAOYSA-N
Target: Sodium-dependent neutral amino acid transporter B(0)AT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2J7
Assay: Inhibition of eGFP-tagged human B0AT2 expressed in HEK293 cells measured within 10 mins by [3H]proline uptake assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 444.96, ALogP 6.07, HBA 3, HBD 0, PSA 42.43, QED 0.48
Compound (SMILES): CC(C)C(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: QJCZCFSIPUILQO-UHFFFAOYSA-N
Target: Sodium-dependent neutral amino acid transporter B(0)AT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2J7
Assay: Inhibition of eGFP-tagged human B0AT2 expressed in HEK293 cells measured within 10 mins by [3H]proline uptake assay
Measurement: IC50 = 41500 nM (pChEMBL 4.380000114440918)
Descriptors: MW 380.92, ALogP 4.91, HBA 2, HBD 0, PSA 33.2, QED 0.7
Compound (SMILES): C/C=C/C(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: MOFVGVFZWIHAPO-DUXPYHPUSA-N
Target: Sodium-dependent neutral amino acid transporter B(0)AT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2J7
Assay: Inhibition of eGFP-tagged human B0AT2 expressed in HEK293 cells measured within 10 mins by [3H]proline uptake assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 378.9, ALogP 4.83, HBA 2, HBD 0, PSA 33.2, QED 0.67
Compound (SMILES): CC(C)CC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: CLTMMUQENFHOIL-UHFFFAOYSA-N
Target: Sodium-dependent neutral amino acid transporter B(0)AT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2J7
Assay: Inhibition of eGFP-tagged human B0AT2 expressed in HEK293 cells measured within 10 mins by [3H]proline uptake assay
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 394.95, ALogP 5.3, HBA 2, HBD 0, PSA 33.2, QED 0.69
Compound (SMILES): CCCCC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: XSNLDSYJHLYUGZ-UHFFFAOYSA-N
Target: Sodium-dependent neutral amino acid transporter B(0)AT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2J7
Assay: Inhibition of eGFP-tagged human B0AT2 expressed in HEK293 cells measured within 10 mins by [3H]proline uptake assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 394.95, ALogP 5.45, HBA 2, HBD 0, PSA 33.2, QED 0.69
Compound (SMILES): CCCCCC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: CSARAAVLBATHMP-UHFFFAOYSA-N
Target: Sodium-dependent neutral amino acid transporter B(0)AT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2J7
Assay: Inhibition of eGFP-tagged human B0AT2 expressed in HEK293 cells measured within 10 mins by [3H]proline uptake assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 408.97, ALogP 5.84, HBA 2, HBD 0, PSA 33.2, QED 0.6
Compound (SMILES): O=C(CC1CCCCC1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: YSJZQHPNURRVLN-UHFFFAOYSA-N
Target: Sodium-dependent neutral amino acid transporter B(0)AT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2J7
Assay: Inhibition of eGFP-tagged human B0AT2 expressed in HEK293 cells measured within 10 mins by [3H]proline uptake assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 435.01, ALogP 6.23, HBA 2, HBD 0, PSA 33.2, QED 0.56
Compound (SMILES): COCC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: RUMGOHGRZSJOQS-UHFFFAOYSA-N
Target: Sodium-dependent neutral amino acid transporter B(0)AT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2J7
Assay: Inhibition of eGFP-tagged human B0AT2 expressed in HEK293 cells measured within 10 mins by [3H]proline uptake assay
Measurement: IC50 = 26400 nM (pChEMBL 4.579999923706055)
Descriptors: MW 382.89, ALogP 3.9, HBA 3, HBD 0, PSA 42.43, QED 0.79
Compound (SMILES): NCCC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: BYUVSFAVDKGWKJ-UHFFFAOYSA-N
Target: Sodium-dependent neutral amino acid transporter B(0)AT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2J7
Assay: Inhibition of eGFP-tagged human B0AT2 expressed in HEK293 cells measured within 10 mins by [3H]proline uptake assay
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 381.91, ALogP 3.61, HBA 3, HBD 1, PSA 59.22, QED 0.86
Compound (SMILES): CC(C)[C@@H](N)C(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: NHLCUSLVCCRVTM-JOCHJYFZSA-N
Target: Sodium-dependent neutral amino acid transporter B(0)AT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2J7
Assay: Inhibition of eGFP-tagged human B0AT2 expressed in HEK293 cells measured within 10 mins by [3H]proline uptake assay
Measurement: IC50 = 39100 nM (pChEMBL 4.409999847412109)
Descriptors: MW 409.96, ALogP 4.24, HBA 3, HBD 1, PSA 59.22, QED 0.81
Compound (SMILES): CC(C)C[C@@H](N)C(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: DUCSQMQJPSZEAW-JOCHJYFZSA-N
Target: Sodium-dependent neutral amino acid transporter B(0)AT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2J7
Assay: Inhibition of eGFP-tagged human B0AT2 expressed in HEK293 cells measured within 10 mins by [3H]proline uptake assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 423.99, ALogP 4.63, HBA 3, HBD 1, PSA 59.22, QED 0.78
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOc1ccc(/C=N/Nc2nc(-c3ccccc3)cs2)cc1
InChIKey: DHWCPRYGVJZAOH-ZMOGYAJESA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6R0
Assay: Inhibition of Escherichia coli FabH
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 448.51, ALogP 4.75, HBA 9, HBD 1, PSA 107.47, QED 0.22
Compound (SMILES): COc1ccc(-c2csc(N/N=C/c3ccc(OCCn4c([N+](=O)[O-])cnc4C)cc3)n2)cc1
InChIKey: SLGKLMNCOXFQAD-DHRITJCHSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6R0
Assay: Inhibition of Escherichia coli FabH
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 478.53, ALogP 4.76, HBA 10, HBD 1, PSA 116.7, QED 0.2
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOc1ccc(/C=N/Nc2nc(-c3ccc(Br)cc3)cs2)cc1
InChIKey: ZHDWWCOGYBNDMO-BRJLIKDPSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6R0
Assay: Inhibition of Escherichia coli FabH
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 527.4, ALogP 5.51, HBA 9, HBD 1, PSA 107.47, QED 0.17
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOc1ccc(/C=N/Nc2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIKey: ZDABZTRGUMLTAY-KVSWJAHQSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6R0
Assay: Inhibition of Escherichia coli FabH
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 516.51, ALogP 5.77, HBA 9, HBD 1, PSA 107.47, QED 0.17