lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(Nc2ncc3nc(Nc4ccccc4)n(C4CCCC4)c3n2)cc1
InChIKey: XROXTBFBPYWNOH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of full length Hexa-His-tagged JNK1 using GST-tagged cJun and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.49, ALogP 5.44, HBA 7, HBD 2, PSA 76.89, QED 0.45
Compound (SMILES): COc1ccc(Nc2ncc3nc(Nc4ccccc4F)n(C4CCCC4)c3n2)cc1
InChIKey: IMFVPVKPQOQCBY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of full length Hexa-His-tagged JNK1 using GST-tagged cJun and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 418.48, ALogP 5.58, HBA 7, HBD 2, PSA 76.89, QED 0.43
Compound (SMILES): COc1ccc(Nc2ncc3nc(Nc4ccccc4Cl)n(C4CCCC4)c3n2)cc1
InChIKey: GHNFBAGHBLQXTA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of full length Hexa-His-tagged JNK1 using GST-tagged cJun and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.93, ALogP 6.09, HBA 7, HBD 2, PSA 76.89, QED 0.38
Compound (SMILES): COc1ccc(Nc2ncc3nc(Nc4ccc(F)cc4F)n(C4CCCC4)c3n2)cc1
InChIKey: JSGWWFGFBLUWSD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of full length Hexa-His-tagged JNK1 using GST-tagged cJun and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 436.47, ALogP 5.72, HBA 7, HBD 2, PSA 76.89, QED 0.4
Compound (SMILES): COc1ccc(Nc2ncc3nc(Nc4c(F)cccc4F)n(C4CCCC4)c3n2)cc1
InChIKey: VQAHFLPDFJAHTG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of full length Hexa-His-tagged JNK1 using GST-tagged cJun and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 436.47, ALogP 5.72, HBA 7, HBD 2, PSA 76.89, QED 0.4
Compound (SMILES): CNc1ncc2nc(Nc3ccccc3F)n(C3CCCC3)c2n1
InChIKey: LYMPHEWUZFSXGM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of full length Hexa-His-tagged JNK1 using GST-tagged cJun and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 326.38, ALogP 3.87, HBA 6, HBD 2, PSA 67.66, QED 0.76
Compound (SMILES): CCNc1ncc2nc(Nc3ccccc3F)n(C3CCCC3)c2n1
InChIKey: YPXNJMUSTWLKRM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of full length Hexa-His-tagged JNK1 using GST-tagged cJun and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 340.41, ALogP 4.26, HBA 6, HBD 2, PSA 67.66, QED 0.73
Compound (SMILES): CC(C)Nc1ncc2nc(Nc3ccccc3F)n(C3CCCC3)c2n1
InChIKey: KEJPODFMUKBEAK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of full length Hexa-His-tagged JNK1 using GST-tagged cJun and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 354.43, ALogP 4.64, HBA 6, HBD 2, PSA 67.66, QED 0.7
Compound (SMILES): Fc1ccccc1Nc1nc2cnc(NC3CCCCC3)nc2n1C1CCCC1
InChIKey: NGFCRLVABQTLPT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of full length Hexa-His-tagged JNK1 using GST-tagged cJun and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 394.5, ALogP 5.57, HBA 6, HBD 2, PSA 67.66, QED 0.59
Compound (SMILES): O[C@H]1CC[C@H](Nc2ncc3nc(Nc4ccccc4F)n(C4CCCC4)c3n2)CC1
InChIKey: YVQKIQSJMFGJEG-KOMQPUFPSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of full length Hexa-His-tagged JNK1 using GST-tagged cJun and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 410.5, ALogP 4.54, HBA 7, HBD 3, PSA 87.89, QED 0.57
Compound (SMILES): N[C@H]1CC[C@H](Nc2ncc3nc(Nc4ccccc4F)n(C4CCCC4)c3n2)CC1
InChIKey: ORAWIJDEGBHDCO-SHTZXODSSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of full length Hexa-His-tagged JNK1 using GST-tagged cJun and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 409.51, ALogP 4.51, HBA 7, HBD 3, PSA 93.68, QED 0.57
Compound (SMILES): CCn1c(Nc2ccccc2F)nc2cnc(Nc3ccc(OC)cc3)nc21
InChIKey: QIQWHUHEIKULHZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of full length Hexa-His-tagged JNK1 using GST-tagged cJun and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 378.41, ALogP 4.48, HBA 7, HBD 2, PSA 76.89, QED 0.52
Compound (SMILES): COc1ccc(Nc2ncc3nc(Nc4ccccc4F)n(C(C)C)c3n2)cc1
InChIKey: QVEWXFMWNGGSAH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of full length Hexa-His-tagged JNK1 using GST-tagged cJun and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 392.44, ALogP 5.04, HBA 7, HBD 2, PSA 76.89, QED 0.48
Compound (SMILES): COc1ccc(Nc2ncc3nc(Nc4ccccc4F)n(C4CCCCC4)c3n2)cc1
InChIKey: IPXACKINLSGATE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of full length Hexa-His-tagged JNK1 using GST-tagged cJun and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 432.5, ALogP 5.97, HBA 7, HBD 2, PSA 76.89, QED 0.39
Compound (SMILES): COc1ccc(Nc2ncc3nc(Nc4ccccc4F)n(-c4ccccc4)c3n2)cc1
InChIKey: CCMGXJGEWZSKPA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of full length Hexa-His-tagged JNK1 using GST-tagged cJun and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.46, ALogP 5.45, HBA 7, HBD 2, PSA 76.89, QED 0.38
Compound (SMILES): COc1ccc(Nc2ncc3nc(Nc4ccccc4F)n([C@H]4CC[C@H](N)CC4)c3n2)cc1
InChIKey: RHLSCLBSPZIGFS-JCNLHEQBSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of full length Hexa-His-tagged JNK1 using GST-tagged cJun and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 447.52, ALogP 4.9, HBA 8, HBD 3, PSA 102.91, QED 0.39
Compound (SMILES): COc1ccc(Nc2ncc3nc(Nc4ccccc4F)n([C@H]4CC[C@@H](O)CC4)c3n2)cc1
InChIKey: LRVSISWQSCNQKL-CALCHBBNSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of full length Hexa-His-tagged JNK1 using GST-tagged cJun and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 448.5, ALogP 4.94, HBA 8, HBD 3, PSA 97.12, QED 0.38
Compound (SMILES): COc1ccc(Nc2ncc3nc(Nc4ccccc4F)n(C4CCOCC4)c3n2)cc1
InChIKey: QXNPNLLIZGVUPQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of full length Hexa-His-tagged JNK1 using GST-tagged cJun and [gamma33P]ATP as substrate after 60 mins by scintillation counting
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 434.48, ALogP 4.81, HBA 8, HBD 2, PSA 86.12, QED 0.45
Compound (SMILES): O=C(Cn1cncn1)c1ccc([N+](=O)[O-])cc1
InChIKey: CQAFVMXEPJPFSQ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Mus musculus
UniProt: P70313
Assay: Inhibition of C57BL/6 mouse eNOS assessed as conversion of oxyhemoglobin to methemoglobin by UV spectrophotometer analysis
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 232.2, ALogP 1.07, HBA 6, HBD 0, PSA 90.92, QED 0.45
Compound (SMILES): O=C(Cn1cnc2ccccc21)c1ccc([N+](=O)[O-])cc1
InChIKey: XQFUYZFDNIUGKC-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Mus musculus
UniProt: P70313
Assay: Inhibition of C57BL/6 mouse eNOS assessed as conversion of oxyhemoglobin to methemoglobin by UV spectrophotometer analysis
Measurement: Ki = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 281.27, ALogP 2.83, HBA 5, HBD 0, PSA 78.03, QED 0.42
Compound (SMILES): Cc1cc2ncn(CC(=O)c3ccc([N+](=O)[O-])cc3)c2cc1C
InChIKey: JCVHXSJLNWSJML-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Mus musculus
UniProt: P70313
Assay: Inhibition of C57BL/6 mouse eNOS assessed as conversion of oxyhemoglobin to methemoglobin by UV spectrophotometer analysis
Measurement: Ki = 37500 nM (pChEMBL 4.429999828338623)
Descriptors: MW 309.33, ALogP 3.44, HBA 5, HBD 0, PSA 78.03, QED 0.42
Compound (SMILES): O=C(Cn1cnc2cccnc21)c1ccc([N+](=O)[O-])cc1
InChIKey: XCCRBQBHOWCSJO-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Mus musculus
UniProt: P70313
Assay: Inhibition of C57BL/6 mouse eNOS assessed as conversion of oxyhemoglobin to methemoglobin by UV spectrophotometer analysis
Measurement: Ki = 70250 nM (pChEMBL 4.150000095367432)
Descriptors: MW 282.26, ALogP 2.22, HBA 6, HBD 0, PSA 90.92, QED 0.42
Compound (SMILES): O=C(Cn1cnc2ncccc21)c1ccc([N+](=O)[O-])cc1
InChIKey: KRJZCLCTGVWWES-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Mus musculus
UniProt: P70313
Assay: Inhibition of C57BL/6 mouse eNOS assessed as conversion of oxyhemoglobin to methemoglobin by UV spectrophotometer analysis
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 282.26, ALogP 2.22, HBA 6, HBD 0, PSA 90.92, QED 0.42
Compound (SMILES): O=C(Cn1nc2ccccc2n1)c1ccc([N+](=O)[O-])cc1
InChIKey: OUASZOZEPHUEHP-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Mus musculus
UniProt: P70313
Assay: Inhibition of C57BL/6 mouse eNOS assessed as conversion of oxyhemoglobin to methemoglobin by UV spectrophotometer analysis
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 282.26, ALogP 2.22, HBA 6, HBD 0, PSA 90.92, QED 0.42
Compound (SMILES): O=C(Cn1cc2ccccc2n1)c1ccc([N+](=O)[O-])cc1
InChIKey: YKLMJRWVTCBIMC-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Mus musculus
UniProt: P70313
Assay: Inhibition of C57BL/6 mouse eNOS assessed as conversion of oxyhemoglobin to methemoglobin by UV spectrophotometer analysis
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 281.27, ALogP 2.83, HBA 5, HBD 0, PSA 78.03, QED 0.42
Compound (SMILES): O=C(Cn1cc2cccc([N+](=O)[O-])c2n1)c1ccc([N+](=O)[O-])cc1
InChIKey: OETAMAZZMZPGRB-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Mus musculus
UniProt: P70313
Assay: Inhibition of C57BL/6 mouse eNOS assessed as conversion of oxyhemoglobin to methemoglobin by UV spectrophotometer analysis
Measurement: Ki = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 326.27, ALogP 2.74, HBA 7, HBD 0, PSA 121.17, QED 0.4
Compound (SMILES): CC(C)c1nccn1CC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: BIIZXIOIODECLG-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in baculovirus-infected Sf9 cells assessed as conversion of oxyhemoglobin to methemoglobin by UV spectrophotometer analysis
Measurement: Ki = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 273.29, ALogP 2.8, HBA 5, HBD 0, PSA 78.03, QED 0.48
Compound (SMILES): CC(=O)Oc1ccccc1C1OC(c2ccc3c(c2)OCCO3)=NN1C(C)=O
InChIKey: UMYFLOFQVKNLJT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma after 4 hrs
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 382.37, ALogP 2.62, HBA 7, HBD 0, PSA 86.66, QED 0.6
Compound (SMILES): CN(CCOc1ccc(C[C@H](OCC(F)(F)F)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: IRAAJHYKQDFNFO-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma LBD assessed as activation of CBP1-453 by HTRF assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 438.4, ALogP 3.92, HBA 6, HBD 1, PSA 85.03, QED 0.51
Compound (SMILES): C[C@H](CO)NC1=NS(=O)(=O)c2ccc(Br)cc2N1
InChIKey: GAOCMQAPGNIFEG-ZCFIWIBFSA-N
Target: ATP-binding cassette sub-family C member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q09429
Assay: Activation of SUR1 in rat pancreatic islets assessed as inhibition of glucose-induced insulin secretion
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 334.19, ALogP 0.89, HBA 5, HBD 3, PSA 90.79, QED 0.75
Compound (SMILES): C[C@@H](CO)NC1=NS(=O)(=O)c2ccc(Br)cc2N1
InChIKey: GAOCMQAPGNIFEG-LURJTMIESA-N
Target: ATP-binding cassette sub-family C member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q09429
Assay: Activation of SUR1 in rat pancreatic islets assessed as inhibition of glucose-induced insulin secretion
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.19, ALogP 0.89, HBA 5, HBD 3, PSA 90.79, QED 0.75
Compound (SMILES): CC(C)NC1=NS(=O)(=O)c2ccc(Br)cc2N1
InChIKey: ZYLQEDAWLNESON-UHFFFAOYSA-N
Target: ATP-binding cassette sub-family C member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q09429
Assay: Activation of SUR1 in rat pancreatic islets assessed as inhibition of glucose-induced insulin secretion
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 318.2, ALogP 1.92, HBA 4, HBD 2, PSA 70.56, QED 0.83
Compound (SMILES): COc1ccc2c(c1)S(=O)(=O)N=C(NC(C)CO)N2
InChIKey: JGIURLGJYPBUNW-UHFFFAOYSA-N
Target: ATP-binding cassette sub-family C member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q09429
Assay: Activation of SUR1 in rat pancreatic islets assessed as inhibition of glucose-induced insulin secretion
Measurement: IC50 = 6310 nM (pChEMBL 5.199999809265137)
Descriptors: MW 285.33, ALogP 0.14, HBA 6, HBD 3, PSA 100.02, QED 0.73
Compound (SMILES): COc1ccc2c(c1)S(=O)(=O)N=C(N[C@H](C)CO)N2
InChIKey: JGIURLGJYPBUNW-SSDOTTSWSA-N
Target: ATP-binding cassette sub-family C member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q09429
Assay: Activation of SUR1 in rat pancreatic islets assessed as inhibition of glucose-induced insulin secretion
Measurement: IC50 = 4930 nM (pChEMBL 5.309999942779541)
Descriptors: MW 285.33, ALogP 0.14, HBA 6, HBD 3, PSA 100.02, QED 0.73
Compound (SMILES): COc1ccc2c(c1)S(=O)(=O)N=C(N[C@@H](C)CO)N2
InChIKey: JGIURLGJYPBUNW-ZETCQYMHSA-N
Target: ATP-binding cassette sub-family C member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q09429
Assay: Activation of SUR1 in rat pancreatic islets assessed as inhibition of glucose-induced insulin secretion
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 285.33, ALogP 0.14, HBA 6, HBD 3, PSA 100.02, QED 0.73
Compound (SMILES): CN(C)c1ccc(-c2noc(C3CCN(C(=O)CCC(F)(F)F)CC3)n2)cc1
InChIKey: NAMZWHHRZLBOSU-UHFFFAOYSA-N
Target: HTH-type transcriptional regulator EthR (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMC1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv EthR in Mycobacterium tuberculosis H37Rv expressing GFP infected mouse in RAW264.7 cells assessed as potentiation of ethionamide-induced antitubercular activity after 5 days by SYTO60-based fluorescence microscopy
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 396.41, ALogP 3.85, HBA 5, HBD 0, PSA 62.47, QED 0.77
Compound (SMILES): CC(C)(C)c1ccc(-c2noc(C3CCN(C(=O)CCC(F)(F)F)CC3)n2)cc1
InChIKey: QRSDPAMAWVVOCD-UHFFFAOYSA-N
Target: HTH-type transcriptional regulator EthR (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMC1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv EthR in Mycobacterium tuberculosis H37Rv expressing GFP infected mouse in RAW264.7 cells assessed as potentiation of ethionamide-induced antitubercular activity after 5 days by SYTO60-based fluorescence microscopy
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.45, ALogP 5.08, HBA 4, HBD 0, PSA 59.23, QED 0.71
Compound (SMILES): O=C(CCC(F)(F)F)N1CCC(c2nc(C3CCCC3)no2)CC1
InChIKey: VCBIAUIZNRZANE-UHFFFAOYSA-N
Target: HTH-type transcriptional regulator EthR (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMC1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv EthR in Mycobacterium tuberculosis H37Rv expressing GFP infected mouse in RAW264.7 cells assessed as potentiation of ethionamide-induced antitubercular activity after 5 days by SYTO60-based fluorescence microscopy
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 345.37, ALogP 3.78, HBA 4, HBD 0, PSA 59.23, QED 0.83
Compound (SMILES): O=C(CCC(F)(F)F)N1CCC(c2nc(C3CCCCC3)no2)CC1
InChIKey: IZBHZQCCOHROJP-UHFFFAOYSA-N
Target: HTH-type transcriptional regulator EthR (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMC1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv EthR in Mycobacterium tuberculosis H37Rv expressing GFP infected mouse in RAW264.7 cells assessed as potentiation of ethionamide-induced antitubercular activity after 5 days by SYTO60-based fluorescence microscopy
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 359.39, ALogP 4.17, HBA 4, HBD 0, PSA 59.23, QED 0.81
Compound (SMILES): O=C(CCC(F)(F)F)N1CCC(c2nc(-c3cccs3)cs2)CC1
InChIKey: WPYOVYFGYUBPPN-UHFFFAOYSA-N
Target: HTH-type transcriptional regulator EthR (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMC1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv EthR in Mycobacterium tuberculosis H37Rv expressing GFP infected mouse in RAW264.7 cells assessed as potentiation of ethionamide-induced antitubercular activity after 5 days by SYTO60-based fluorescence microscopy
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 374.45, ALogP 4.92, HBA 4, HBD 0, PSA 33.2, QED 0.76
Compound (SMILES): O=C(CCC(F)(F)F)N1CCC(c2noc(-c3cccs3)n2)CC1
InChIKey: HNRKAZGCQPCXEI-UHFFFAOYSA-N
Target: HTH-type transcriptional regulator EthR (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMC1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv EthR in Mycobacterium tuberculosis H37Rv expressing GFP infected mouse in RAW264.7 cells assessed as potentiation of ethionamide-induced antitubercular activity after 5 days by SYTO60-based fluorescence microscopy
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 359.37, ALogP 3.85, HBA 5, HBD 0, PSA 59.23, QED 0.83
Compound (SMILES): O=C(CCC(F)(F)F)N1CCC(c2cc(-c3cccs3)n[nH]2)CC1
InChIKey: QSUMSPVJQLDSJK-UHFFFAOYSA-N
Target: HTH-type transcriptional regulator EthR (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMC1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv EthR in Mycobacterium tuberculosis H37Rv expressing GFP infected mouse in RAW264.7 cells assessed as potentiation of ethionamide-induced antitubercular activity after 5 days by SYTO60-based fluorescence microscopy
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 357.4, ALogP 4.19, HBA 3, HBD 1, PSA 48.99, QED 0.89
Compound (SMILES): O=C(CCC(F)(F)F)N1CCC(c2nc(-c3ccccc3)cs2)CC1
InChIKey: GGFAQAROOVLUGW-UHFFFAOYSA-N
Target: HTH-type transcriptional regulator EthR (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMC1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv EthR in Mycobacterium tuberculosis H37Rv expressing GFP infected mouse in RAW264.7 cells assessed as potentiation of ethionamide-induced antitubercular activity after 5 days by SYTO60-based fluorescence microscopy
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 368.42, ALogP 4.86, HBA 3, HBD 0, PSA 33.2, QED 0.77
Compound (SMILES): O=C(CCC(F)(F)F)N1CCC(c2nnc(-c3ccccc3)o2)CC1
InChIKey: WXVXDMOILHLXPD-UHFFFAOYSA-N
Target: HTH-type transcriptional regulator EthR (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMC1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv EthR in Mycobacterium tuberculosis H37Rv expressing GFP infected mouse in RAW264.7 cells assessed as potentiation of ethionamide-induced antitubercular activity after 5 days by SYTO60-based fluorescence microscopy
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 353.34, ALogP 3.79, HBA 4, HBD 0, PSA 59.23, QED 0.84
Compound (SMILES): O=C(CCC(F)(F)F)N1CCC(c2cc(-c3ccccc3)no2)CC1
InChIKey: ZRVIMXXZZRKXEW-UHFFFAOYSA-N
Target: HTH-type transcriptional regulator EthR (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMC1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv EthR in Mycobacterium tuberculosis H37Rv expressing GFP infected mouse in RAW264.7 cells assessed as potentiation of ethionamide-induced antitubercular activity after 5 days by SYTO60-based fluorescence microscopy
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 352.36, ALogP 4.39, HBA 3, HBD 0, PSA 46.34, QED 0.82
Compound (SMILES): O=C(CCC(F)(F)F)N1CCC(N2N=C(c3ccccc3)CC2=O)CC1
InChIKey: UBANYYOBAAHMCW-UHFFFAOYSA-N
Target: HTH-type transcriptional regulator EthR (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMC1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv EthR in Mycobacterium tuberculosis H37Rv expressing GFP infected mouse in RAW264.7 cells assessed as potentiation of ethionamide-induced antitubercular activity after 5 days by SYTO60-based fluorescence microscopy
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 367.37, ALogP 2.96, HBA 3, HBD 0, PSA 52.98, QED 0.82
Compound (SMILES): O=C(CCC(F)(F)F)N1CC[C@@H](c2nc(-c3nccs3)no2)C1
InChIKey: HVEPOJMIHOLNHC-MRVPVSSYSA-N
Target: HTH-type transcriptional regulator EthR (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMC1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv EthR in Mycobacterium tuberculosis H37Rv expressing GFP infected mouse in RAW264.7 cells assessed as potentiation of ethionamide-induced antitubercular activity after 5 days by SYTO60-based fluorescence microscopy
Measurement: EC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 346.33, ALogP 2.85, HBA 6, HBD 0, PSA 72.12, QED 0.85
Compound (SMILES): O=C(Cc1ccc(Nc2nc3c(Cl)cccc3s2)c(Cl)c1)N1C[C@@H](F)C[C@H]1CO[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: ONWVHHIBVVQEBR-VJANTYMQSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis in presence of 3% HSA
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 580.51, ALogP 6.49, HBA 6, HBD 2, PSA 91.76, QED 0.32
Compound (SMILES): O=C(Cc1cc(Cl)c(Nc2nc3ccccc3s2)cc1F)N1C[C@@H](F)C[C@H]1CO[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: URRQYRIXDPZKEA-WNHJNPCNSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis in presence of 3% HSA
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 564.05, ALogP 5.97, HBA 6, HBD 2, PSA 91.76, QED 0.35
Compound (SMILES): O=C(Cc1cc(Cl)c(Nc2nc3cc(F)ccc3s2)cc1F)N1C[C@@H](F)C[C@H]1CO[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: UKODJYHEQQLZAS-QZHFEQFPSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis in presence of 3% HSA
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 582.04, ALogP 6.11, HBA 6, HBD 2, PSA 91.76, QED 0.33
Compound (SMILES): Nc1c(F)c(NCCNc2ccccn2)c2c3c1c(=O)c(C(=O)O)cn3C1(CCCC1)CCO2
InChIKey: GFWDYJFWIGODHK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta in human HepG2 cells assessed as incorporation of [3H]glucose into glycogen after 3 hrs by liquid scintillation counting
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 467.5, ALogP 3.39, HBA 8, HBD 4, PSA 131.5, QED 0.32
Compound (SMILES): Nc1c(F)c(NCCNc2ccccn2)c2c3c1c(=O)c(C(=O)O)cn3C1(CCC1)CCO2
InChIKey: FBGUGRUHZTVCSL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta in human HepG2 cells assessed as incorporation of [3H]glucose into glycogen after 3 hrs by liquid scintillation counting
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 453.47, ALogP 3, HBA 8, HBD 4, PSA 131.5, QED 0.33
Compound (SMILES): CC1COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn(c23)C12CCC2
InChIKey: YJBDZDUXHXQAIZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta in human HepG2 cells assessed as incorporation of [3H]glucose into glycogen after 3 hrs by liquid scintillation counting
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 467.5, ALogP 3.25, HBA 8, HBD 4, PSA 131.5, QED 0.32
Compound (SMILES): CC1CC2(CCC2)n2cc(C(=O)O)c(=O)c3c(N)c(F)c(NCCNc4ccccn4)c(c32)O1
InChIKey: KOFKPLUCMPXZKA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta in human HepG2 cells assessed as incorporation of [3H]glucose into glycogen after 3 hrs by liquid scintillation counting
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 467.5, ALogP 3.39, HBA 8, HBD 4, PSA 131.5, QED 0.32
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](n3[se]c4ccccc4c3=O)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: QRBQWXYKYOJHCY-CVTNGHOSSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human recombinant full-length FAK using ATP and Poly Glu:Tyr as substrate after 4 hrs by luminescence analysis
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 816.62
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NC(=O)CCCn2[se]c3ccccc3c2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: YZUQFAROCPSMBL-REXJZNOJSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human recombinant full-length FAK using ATP and Poly Glu:Tyr as substrate after 4 hrs by luminescence analysis
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 613.48
Compound (SMILES): O=C(CCCn1[se]c2ccccc2c1=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: URSLEHKVHAOWPQ-LMXXTMHSSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human recombinant full-length FAK using ATP and Poly Glu:Tyr as substrate after 4 hrs by luminescence analysis
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 445.33
Compound (SMILES): O=C(Cn1c(-c2ccccn2)nc2ccccc21)c1cccc([N+](=O)[O-])c1
InChIKey: IGDYOIZCZLFYRW-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate by FRET analysis
Measurement: IC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 358.36, ALogP 3.89, HBA 6, HBD 0, PSA 90.92, QED 0.31
Compound (SMILES): O=C(Cn1c(-c2ccccn2)nc2ccccc21)c1ccc(O)c(O)c1
InChIKey: MMHQCENUMPAZLG-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate by FRET analysis
Measurement: IC50 = 28500 nM (pChEMBL 4.539999961853027)
Descriptors: MW 345.36, ALogP 3.39, HBA 6, HBD 2, PSA 88.24, QED 0.44
Compound (SMILES): O=C(Cn1c(-c2ccccn2)nc2ccccc21)c1ccc(Cl)cc1
InChIKey: VXSROGKYXWCOFN-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate by FRET analysis
Measurement: IC50 = 31900 nM (pChEMBL 4.5)
Descriptors: MW 347.81, ALogP 4.63, HBA 4, HBD 0, PSA 47.78, QED 0.51
Compound (SMILES): O=C(Cn1c(-c2ccccn2)nc2ccccc21)c1ccccc1[N+](=O)[O-]
InChIKey: UIPKFDFRAFOYMJ-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate by FRET analysis
Measurement: IC50 = 30600 nM (pChEMBL 4.510000228881836)
Descriptors: MW 358.36, ALogP 3.89, HBA 6, HBD 0, PSA 90.92, QED 0.31
Compound (SMILES): O=C(Cn1c(-c2ccccn2)nc2ccccc21)c1ccc([N+](=O)[O-])cc1
InChIKey: CTEOJQGHYWPXFG-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate by FRET analysis
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 358.36, ALogP 3.89, HBA 6, HBD 0, PSA 90.92, QED 0.31
Compound (SMILES): O=C(Cn1c(-c2ccccn2)nc2ccccc21)c1ccc(F)cc1
InChIKey: NOLNQMFTDAFHCP-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate by FRET analysis
Measurement: IC50 = 31900 nM (pChEMBL 4.5)
Descriptors: MW 331.35, ALogP 4.12, HBA 4, HBD 0, PSA 47.78, QED 0.53
Compound (SMILES): O=C(Cn1c(-c2ccccn2)nc2ccccc21)c1ccc(F)cc1F
InChIKey: AMVBNHDFNRVPQA-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate by FRET analysis
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 349.34, ALogP 4.26, HBA 4, HBD 0, PSA 47.78, QED 0.52
Compound (SMILES): O=C(Cn1c(-c2ccccn2)nc2ccccc21)c1ccccc1
InChIKey: HUKYIRBGIHBTTC-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate by FRET analysis
Measurement: IC50 = 39200 nM (pChEMBL 4.409999847412109)
Descriptors: MW 313.36, ALogP 3.98, HBA 4, HBD 0, PSA 47.78, QED 0.54
Compound (SMILES): O=C(Cn1c(-c2ccccn2)nc2ccccc21)c1ccc(-c2ccccc2)cc1
InChIKey: CASCWMDKZDIOHH-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate by FRET analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 389.46, ALogP 5.65, HBA 4, HBD 0, PSA 47.78, QED 0.37
Compound (SMILES): COc1ccc(C(=O)Cn2c(-c3ccccn3)nc3ccccc32)cc1
InChIKey: REQJJPAMXNTFPN-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate by FRET analysis
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 343.39, ALogP 3.99, HBA 5, HBD 0, PSA 57.01, QED 0.51
Compound (SMILES): COc1ccc(OC)c(C(=O)Cn2c(-c3ccccn3)nc3ccccc32)c1
InChIKey: QQLKHPXVRFVHMI-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate by FRET analysis
Measurement: IC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 373.41, ALogP 4, HBA 6, HBD 0, PSA 66.24, QED 0.48
Compound (SMILES): CCOCO[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: ICVTXAUKIHJDGV-BXEHRHDKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOPR expressed in CHO cells assessed as [35S]GTPgammaS binding after 60 mins by liquid scintillation counting
Measurement: EC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 448.51, ALogP 3.45, HBA 8, HBD 0, PSA 101.27, QED 0.37
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](c3cc(Br)oc3Br)C[C@]21C
InChIKey: USTSOTFFGSVWIP-LNYQLWRHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat MOPR expressed in CHO cells
Measurement: Ki = 318 nM (pChEMBL 6.5)
Descriptors: MW 590.26, ALogP 4.53, HBA 8, HBD 0, PSA 109.11, QED 0.37
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)CCN1CCOCC1
InChIKey: WURSGCMBSCSYOG-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Inhibition of recombinant human N-terminal His6-tagged TRAP1 (60 to 704 residues) ATPase activity expressed in Escherichia coli BL21-CodonPlus-RIL after overnight incubation by BioMol green dye-based assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 446.5, ALogP 2.29, HBA 8, HBD 4, PSA 137.16, QED 0.48
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)c1ccc(OC)cc1
InChIKey: BYAGRVGRUDLLDR-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Inhibition of recombinant human N-terminal His6-tagged TRAP1 (60 to 704 residues) ATPase activity expressed in Escherichia coli BL21-CodonPlus-RIL after overnight incubation by BioMol green dye-based assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 439.47, ALogP 3.89, HBA 7, HBD 4, PSA 133.92, QED 0.44
Compound (SMILES): O=C(O)COc1cccc(CCCn2cc(C(c3ccccc3)c3ccccc3)ccc2=O)c1
InChIKey: VZKQWUSMUDKQQO-UHFFFAOYSA-N
Target: Chemoattractant receptor-homologous molecule expressed on Th2 cells (SINGLE PROTEIN), Cavia porcellus
UniProt: Q56D28
Assay: Displacement of [3H]PGD2 from guinea pig CRTH2 receptor expressed in HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 453.54, ALogP 5.12, HBA 4, HBD 1, PSA 68.53, QED 0.36
Compound (SMILES): O=C(O)COc1cccc(CCCn2nc(C(c3ccccc3)c3ccccc3)ccc2=O)c1
InChIKey: OIFHSEKQRSFXLI-UHFFFAOYSA-N
Target: Chemoattractant receptor-homologous molecule expressed on Th2 cells (SINGLE PROTEIN), Cavia porcellus
UniProt: Q56D28
Assay: Displacement of [3H]PGD2 from guinea pig CRTH2 receptor expressed in HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 454.53, ALogP 4.52, HBA 5, HBD 1, PSA 81.42, QED 0.38
Compound (SMILES): O=C(O)COc1cccc(CCCn2cc(C(c3ccc(F)cc3)c3ccc(F)cc3)ccc2=O)c1
InChIKey: GMNURAWFNKMGGJ-UHFFFAOYSA-N
Target: Chemoattractant receptor-homologous molecule expressed on Th2 cells (SINGLE PROTEIN), Cavia porcellus
UniProt: Q56D28
Assay: Displacement of [3H]PGD2 from guinea pig CRTH2 receptor expressed in HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 489.52, ALogP 5.4, HBA 4, HBD 1, PSA 68.53, QED 0.32
Compound (SMILES): O=C(O)COc1cccc(CCCn2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2=O)c1
InChIKey: UIHMHRSBFNNAHK-UHFFFAOYSA-N
Target: Chemoattractant receptor-homologous molecule expressed on Th2 cells (SINGLE PROTEIN), Cavia porcellus
UniProt: Q56D28
Assay: Displacement of [3H]PGD2 from guinea pig CRTH2 receptor expressed in HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 522.43, ALogP 6.43, HBA 4, HBD 1, PSA 68.53, QED 0.26
Compound (SMILES): Cc1ccc(C(c2ccc(C)cc2)c2ccc(=O)n(CCCc3cccc(OCC(=O)O)c3)c2)cc1
InChIKey: CTUGUUZDYUQBCO-UHFFFAOYSA-N
Target: Chemoattractant receptor-homologous molecule expressed on Th2 cells (SINGLE PROTEIN), Cavia porcellus
UniProt: Q56D28
Assay: Displacement of [3H]PGD2 from guinea pig CRTH2 receptor expressed in HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 772 nM (pChEMBL 6.110000133514404)
Descriptors: MW 481.59, ALogP 5.74, HBA 4, HBD 1, PSA 68.53, QED 0.31
Compound (SMILES): COc1ccc(C(c2ccc(OC)cc2)c2ccc(=O)n(CCCc3cccc(OCC(=O)O)c3)c2)cc1
InChIKey: VAMJAMNDXCMSIY-UHFFFAOYSA-N
Target: Chemoattractant receptor-homologous molecule expressed on Th2 cells (SINGLE PROTEIN), Cavia porcellus
UniProt: Q56D28
Assay: Displacement of [3H]PGD2 from guinea pig CRTH2 receptor expressed in HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 513.59, ALogP 5.14, HBA 6, HBD 1, PSA 86.99, QED 0.28
Compound (SMILES): O=C(O)COc1cccc(OCCn2cc(C(c3ccccc3)c3ccccc3)ccc2=O)c1
InChIKey: FCFSDBQRYVABQI-UHFFFAOYSA-N
Target: Chemoattractant receptor-homologous molecule expressed on Th2 cells (SINGLE PROTEIN), Cavia porcellus
UniProt: Q56D28
Assay: Displacement of [3H]PGD2 from guinea pig CRTH2 receptor expressed in HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 797 nM (pChEMBL 6.099999904632568)
Descriptors: MW 455.51, ALogP 4.57, HBA 5, HBD 1, PSA 77.76, QED 0.38
Compound (SMILES): CC(Oc1cccc(CCCn2cc(C(c3ccccc3)c3ccccc3)ccc2=O)c1)C(=O)O
InChIKey: UUNFQWIWZKSWEX-UHFFFAOYSA-N
Target: Chemoattractant receptor-homologous molecule expressed on Th2 cells (SINGLE PROTEIN), Cavia porcellus
UniProt: Q56D28
Assay: Displacement of [3H]PGD2 from guinea pig CRTH2 receptor expressed in HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 467.57, ALogP 5.51, HBA 4, HBD 1, PSA 68.53, QED 0.33
Compound (SMILES): CCC(Oc1cccc(CCCn2cc(C(c3ccccc3)c3ccccc3)ccc2=O)c1)C(=O)O
InChIKey: GUOBNAXANFXZDM-UHFFFAOYSA-N
Target: Chemoattractant receptor-homologous molecule expressed on Th2 cells (SINGLE PROTEIN), Cavia porcellus
UniProt: Q56D28
Assay: Displacement of [3H]PGD2 from guinea pig CRTH2 receptor expressed in HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 481.59, ALogP 5.9, HBA 4, HBD 1, PSA 68.53, QED 0.29
Compound (SMILES): O=C(O)CCCOc1cccc(CCCn2cc(C(c3ccccc3)c3ccccc3)ccc2=O)c1
InChIKey: YSAWWZIJDSCHNC-UHFFFAOYSA-N
Target: Chemoattractant receptor-homologous molecule expressed on Th2 cells (SINGLE PROTEIN), Cavia porcellus
UniProt: Q56D28
Assay: Displacement of [3H]PGD2 from guinea pig CRTH2 receptor expressed in HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 481.59, ALogP 5.9, HBA 4, HBD 1, PSA 68.53, QED 0.26
Compound (SMILES): O=C(O)CCCOc1cccc(CCCn2nc(C(c3ccccc3)c3ccccc3)ccc2=O)c1
InChIKey: VMMHBVUKRFYWDE-UHFFFAOYSA-N
Target: Chemoattractant receptor-homologous molecule expressed on Th2 cells (SINGLE PROTEIN), Cavia porcellus
UniProt: Q56D28
Assay: Displacement of [3H]PGD2 from guinea pig CRTH2 receptor expressed in HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 482.58, ALogP 5.3, HBA 5, HBD 1, PSA 81.42, QED 0.28
Compound (SMILES): O=C(O)COc1cccc(CCCN(CCC(c2ccccc2)c2ccccc2)C(=O)c2ccccc2)c1
InChIKey: ZZXUPECLXIJHQB-UHFFFAOYSA-N
Target: Chemoattractant receptor-homologous molecule expressed on Th2 cells (SINGLE PROTEIN), Cavia porcellus
UniProt: Q56D28
Assay: Displacement of [3H]PGD2 from guinea pig CRTH2 receptor expressed in HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 507.63, ALogP 6.45, HBA 3, HBD 1, PSA 66.84, QED 0.23
Compound (SMILES): COc1ccc(C(=O)N(CCCc2cccc(OCC(=O)O)c2)CCC(c2ccccc2)c2ccccc2)cc1
InChIKey: LNXLQFQNRWWWLC-UHFFFAOYSA-N
Target: Chemoattractant receptor-homologous molecule expressed on Th2 cells (SINGLE PROTEIN), Cavia porcellus
UniProt: Q56D28
Assay: Displacement of [3H]PGD2 from guinea pig CRTH2 receptor expressed in HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 537.66, ALogP 6.46, HBA 4, HBD 1, PSA 76.07, QED 0.2
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3ccc(CNCCc4c(Cl)cccc4Cl)cc3)c2s1
InChIKey: GVRKTUGZYSOYMQ-QHCPKHFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of radiolabeled iodocyanopindolol from recombinant beta2 adrenoceptor
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 532.49, ALogP 4.8, HBA 6, HBD 5, PSA 97.38, QED 0.18
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCCc4ccccc4Cl)c3)c2s1
InChIKey: FSADUXJHZQYIQE-QHCPKHFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of radiolabeled iodocyanopindolol from recombinant beta2 adrenoceptor
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 498.05, ALogP 4.15, HBA 6, HBD 5, PSA 97.38, QED 0.2
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCCc4ccccc4F)c3)c2s1
InChIKey: HIBBORWAHJKGBI-QHCPKHFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of radiolabeled iodocyanopindolol from recombinant beta2 adrenoceptor
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 481.59, ALogP 3.63, HBA 6, HBD 5, PSA 97.38, QED 0.21
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3ccc(CNCCc4ccccc4F)cc3)c2s1
InChIKey: KVPZYDQQJGCISF-QHCPKHFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of radiolabeled iodocyanopindolol from recombinant beta2 adrenoceptor
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 481.59, ALogP 3.63, HBA 6, HBD 5, PSA 97.38, QED 0.21
Compound (SMILES): COc1ccccc1CCNCc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1
InChIKey: PIQKJCGMILEGLT-QHCPKHFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of radiolabeled iodocyanopindolol from recombinant beta2 adrenoceptor
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 493.63, ALogP 3.5, HBA 7, HBD 5, PSA 106.61, QED 0.19
Compound (SMILES): COc1ccccc1CCNCc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1
InChIKey: YOCAICFOALLBEO-QHCPKHFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of radiolabeled iodocyanopindolol from recombinant beta2 adrenoceptor
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 493.63, ALogP 3.5, HBA 7, HBD 5, PSA 106.61, QED 0.19
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3ccc(CNCCc4ccccc4)cc3)c2s1
InChIKey: IYDIXGIHBUITOM-QHCPKHFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of radiolabeled iodocyanopindolol from recombinant beta2 adrenoceptor
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 463.6, ALogP 3.49, HBA 6, HBD 5, PSA 97.38, QED 0.22
Compound (SMILES): CN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1
InChIKey: VXBAJLGYBMTJCY-NSCUHMNNSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 372.47, ALogP 4.66, HBA 5, HBD 1, PSA 50.28, QED 0.58
Compound (SMILES): CN1C/C=C/COCc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1
InChIKey: QKJJEBZDSXDZMC-NSCUHMNNSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 372.47, ALogP 4.41, HBA 5, HBD 1, PSA 50.28, QED 0.59
Compound (SMILES): CN1C/C=C/COCc2cccc(c2)Nc2nccc(n2)-c2cccc(c2)C1
InChIKey: VNUICWVLRHUNJF-NSCUHMNNSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 372.47, ALogP 4.41, HBA 5, HBD 1, PSA 50.28, QED 0.59
Compound (SMILES): C1=C/CN(C2CC2)Cc2cccc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/1
InChIKey: TXYKUCFACDXMFT-OWOJBTEDSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 398.51, ALogP 5.19, HBA 5, HBD 1, PSA 50.28, QED 0.57
Compound (SMILES): O=c1cc(CN(c2ccccc2)c2cccc(Cl)c2)c2ccc(F)c(F)c2[nH]1
InChIKey: HZEOHDWNTGXJAV-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 396.82, ALogP 5.8, HBA 2, HBD 1, PSA 36.1, QED 0.47
Compound (SMILES): O=c1cc(CN(c2cccc(Cl)c2)c2ccccn2)c2ccc(F)c(F)c2[nH]1
InChIKey: JLGHPGGDKLOKAZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 397.81, ALogP 5.19, HBA 3, HBD 1, PSA 48.99, QED 0.52
Compound (SMILES): O=c1cc(CN(c2cccnc2)c2cccc(Cl)c2)c2ccc(F)c(F)c2[nH]1
InChIKey: MSYOADFXYOQZEH-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 397.81, ALogP 5.19, HBA 3, HBD 1, PSA 48.99, QED 0.52
Compound (SMILES): O=c1cc(CN(c2ccncc2)c2cccc(Cl)c2)c2ccc(F)c(F)c2[nH]1
InChIKey: HSXXFRQLNFQLQG-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 397.81, ALogP 5.19, HBA 3, HBD 1, PSA 48.99, QED 0.52
Compound (SMILES): O=c1cc(CN(c2cccc(Cl)c2)c2cccnn2)c2ccc(F)c(F)c2[nH]1
InChIKey: XDJFUQCMFHVESU-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 398.8, ALogP 4.59, HBA 4, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): O=c1cc(CN(c2cccc(Cl)c2)c2ccncn2)c2ccc(F)c(F)c2[nH]1
InChIKey: WBHJPYBUZDPYHI-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 398.8, ALogP 4.59, HBA 4, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): O=c1cc(CN(c2cccc(Cl)c2)c2cnccn2)c2ccc(F)c(F)c2[nH]1
InChIKey: RZSANBVXVBZRFN-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 398.8, ALogP 4.59, HBA 4, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): O=c1cc(CN(c2cccc(Cl)c2)c2ncccn2)c2ccc(F)c(F)c2[nH]1
InChIKey: CRLOLCSPRDTAKH-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 398.8, ALogP 4.59, HBA 4, HBD 1, PSA 61.88, QED 0.55