lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCn1c(=O)ccc2c(-c3cnc(-c4ccc(N5CCN(C)CC5)nc4)s3)n[nH]c21
InChIKey: GNDZYFNJEZOISM-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyraseB ATPase activity using linear pBR322 DNA substrate incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 435.56, ALogP 3.07, HBA 8, HBD 1, PSA 82.94, QED 0.52
Compound (SMILES): CCCn1c(=O)ccc2c(-c3cnc(-c4ccc(C)nc4)s3)n[nH]c21
InChIKey: WJUZSDOIDKANHJ-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyraseB ATPase activity using linear pBR322 DNA substrate incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 < 8 nM (pChEMBL 8.097000122070312)
Descriptors: MW 351.44, ALogP 3.63, HBA 6, HBD 1, PSA 76.46, QED 0.61
Compound (SMILES): CCCn1c(=O)ccc2c(-c3cnc(-c4ccc(CO)nc4)s3)n[nH]c21
InChIKey: ZFXZVHJCPFMEGB-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyraseB ATPase activity using linear pBR322 DNA substrate incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 < 8 nM (pChEMBL 8.097000122070312)
Descriptors: MW 367.43, ALogP 2.81, HBA 7, HBD 2, PSA 96.69, QED 0.57
Compound (SMILES): CCCn1c(=O)ccc2c(-c3cnc(-c4ccc(C(C)C)nc4)s3)n[nH]c21
InChIKey: DOJFNEFKIDVUSP-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyraseB ATPase activity using linear pBR322 DNA substrate incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 379.49, ALogP 4.44, HBA 6, HBD 1, PSA 76.46, QED 0.56
Compound (SMILES): CCCn1c(=O)ccc2c(-c3cnc(-c4ccc(CN5CCOCC5)nc4)s3)n[nH]c21
InChIKey: GFZBBTMRVXMWSN-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyraseB ATPase activity using linear pBR322 DNA substrate incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 < 8 nM (pChEMBL 8.097000122070312)
Descriptors: MW 436.54, ALogP 3.15, HBA 8, HBD 1, PSA 88.93, QED 0.5
Compound (SMILES): CNC(=O)c1ccc2c(c1)nc(-c1ccccc1SC)n2[C@@H]1CCC[C@H](NC(=O)c2ccc(Br)s2)C1
InChIKey: JKMDXZLNRAMVOZ-ZWKOTPCHSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human BCATm (28 to 392 residues) using L-Leucine and alpha-ketogluterate as substrate assessed as L-glutamate production after 10 mins by Amplex red dye based L-GOx and HRP enzyme coupled assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 583.58, ALogP 6.52, HBA 6, HBD 2, PSA 76.02, QED 0.25
Compound (SMILES): CNC(=O)c1ccc2c(c1)nc(-c1ccccc1)n2[C@@H]1CCC[C@H](NC(=O)c2ccc(Br)s2)C1
InChIKey: SEEZVOCYSZAPPG-RBUKOAKNSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human BCATm (28 to 392 residues) using L-Leucine and alpha-ketogluterate as substrate assessed as L-glutamate production after 10 mins by Amplex red dye based L-GOx and HRP enzyme coupled assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 537.48, ALogP 5.8, HBA 5, HBD 2, PSA 76.02, QED 0.34
Compound (SMILES): CNC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2[C@@H]1CCC[C@H](NC(=O)c2ccc(Br)s2)C1
InChIKey: PGSKODUPOMCUEJ-DLBZAZTESA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human BCATm (28 to 392 residues) using L-Leucine and alpha-ketogluterate as substrate assessed as L-glutamate production after 10 mins by Amplex red dye based L-GOx and HRP enzyme coupled assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 538.47, ALogP 5.2, HBA 6, HBD 2, PSA 88.91, QED 0.37
Compound (SMILES): NC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2[C@@H]1CCC[C@H](NC(=O)c2ccc(Br)s2)C1
InChIKey: JAZDLKAIAATJKT-JKSUJKDBSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human BCATm (28 to 392 residues) using L-Leucine and alpha-ketogluterate as substrate assessed as L-glutamate production after 10 mins by Amplex red dye based L-GOx and HRP enzyme coupled assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 524.44, ALogP 4.93, HBA 6, HBD 2, PSA 102.9, QED 0.39
Compound (SMILES): NC(=O)c1ccc2c(c1)nc(-c1cccnc1)n2[C@@H]1CCC[C@H](NC(=O)c2ccc(Br)s2)C1
InChIKey: XUIJWVCVYZAKCU-DLBZAZTESA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human BCATm (28 to 392 residues) using L-Leucine and alpha-ketogluterate as substrate assessed as L-glutamate production after 10 mins by Amplex red dye based L-GOx and HRP enzyme coupled assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 524.44, ALogP 4.93, HBA 6, HBD 2, PSA 102.9, QED 0.39
Compound (SMILES): NC(=O)c1ccc2c(c1)nc(-c1ccncc1)n2[C@@H]1CCC[C@H](NC(=O)c2ccc(Br)s2)C1
InChIKey: BHZRHDOUINRQMH-DLBZAZTESA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human BCATm (28 to 392 residues) using L-Leucine and alpha-ketogluterate as substrate assessed as L-glutamate production after 10 mins by Amplex red dye based L-GOx and HRP enzyme coupled assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 524.44, ALogP 4.93, HBA 6, HBD 2, PSA 102.9, QED 0.39
Compound (SMILES): CNC(=O)c1ccc2c(c1)nc(-c1cccs1)n2[C@@H]1CCC[C@H](NC(=O)c2ccc(Br)s2)C1
InChIKey: HSEVYWSRXNHTAB-JKSUJKDBSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human BCATm (28 to 392 residues) using L-Leucine and alpha-ketogluterate as substrate assessed as L-glutamate production after 10 mins by Amplex red dye based L-GOx and HRP enzyme coupled assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 543.51, ALogP 5.86, HBA 6, HBD 2, PSA 76.02, QED 0.33
Compound (SMILES): CNC(=O)c1ccc2c(c1)nc(-c1ccsc1)n2[C@@H]1CCC[C@H](NC(=O)c2ccc(Br)s2)C1
InChIKey: BMDSWZUUTODVHM-DLBZAZTESA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human BCATm (28 to 392 residues) using L-Leucine and alpha-ketogluterate as substrate assessed as L-glutamate production after 10 mins by Amplex red dye based L-GOx and HRP enzyme coupled assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 543.51, ALogP 5.86, HBA 6, HBD 2, PSA 76.02, QED 0.33
Compound (SMILES): CNC(=O)c1ccc2c(c1)nc(-c1csc(C)n1)n2[C@@H]1CCC[C@H](NC(=O)c2ccc(Br)s2)C1
InChIKey: MFXKSLYPOOFOLL-JKSUJKDBSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human BCATm (28 to 392 residues) using L-Leucine and alpha-ketogluterate as substrate assessed as L-glutamate production after 10 mins by Amplex red dye based L-GOx and HRP enzyme coupled assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 558.53, ALogP 5.57, HBA 7, HBD 2, PSA 88.91, QED 0.34
Compound (SMILES): CNC(=O)c1ccc2c(c1)nc(-c1nccs1)n2[C@@H]1CCC[C@H](NC(=O)c2ccc(Br)s2)C1
InChIKey: YPDIJJBARZTNBC-LSDHHAIUSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human BCATm (28 to 392 residues) using L-Leucine and alpha-ketogluterate as substrate assessed as L-glutamate production after 10 mins by Amplex red dye based L-GOx and HRP enzyme coupled assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 544.5, ALogP 5.26, HBA 7, HBD 2, PSA 88.91, QED 0.36
Compound (SMILES): CNC(=O)c1ccc2c(c1)nc(-c1cc[nH]n1)n2[C@@H]1CCC[C@H](NC(=O)c2ccc(Br)s2)C1
InChIKey: NCATWCHZMZOKOU-LSDHHAIUSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human BCATm (28 to 392 residues) using L-Leucine and alpha-ketogluterate as substrate assessed as L-glutamate production after 10 mins by Amplex red dye based L-GOx and HRP enzyme coupled assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 527.45, ALogP 4.52, HBA 6, HBD 3, PSA 104.7, QED 0.35
Compound (SMILES): Cc1nc2cccc3c2nc1NC/C=C/C[C@@H]1CNC(=O)c2cc-3[nH]c21
InChIKey: SMKDKOFQQMLFPP-QAVQXKDTSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human full-length Pim1 expressed in Escherichia coli assessed as phosphorylation of biotinylated BAD peptide at Ser-112 preincubated for 30 mins followed by substrate addition measured after 1 hr by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 345.41, ALogP 3.13, HBA 4, HBD 3, PSA 82.7, QED 0.55
Compound (SMILES): Cc1nc2cccc3c2nc1NC/C=C\C[C@H]1CNC(=O)c2cc-3[nH]c21
InChIKey: SMKDKOFQQMLFPP-DLGQBQFBSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human full-length Pim1 expressed in Escherichia coli assessed as phosphorylation of biotinylated BAD peptide at Ser-112 preincubated for 30 mins followed by substrate addition measured after 1 hr by HTRF assay
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 345.41, ALogP 3.13, HBA 4, HBD 3, PSA 82.7, QED 0.55
Compound (SMILES): Cc1nc2cccc3c2nc1NC/C=C\C[C@@H]1CNC(=O)c2cc-3[nH]c21
InChIKey: SMKDKOFQQMLFPP-ZZKXABKFSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human full-length Pim1 expressed in Escherichia coli assessed as phosphorylation of biotinylated BAD peptide at Ser-112 preincubated for 30 mins followed by substrate addition measured after 1 hr by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 345.41, ALogP 3.13, HBA 4, HBD 3, PSA 82.7, QED 0.55
Compound (SMILES): Cc1nc2cccc3c2nc1NCCCC[C@H]1CNC(=O)c2cc-3[nH]c21
InChIKey: MLAWVMHISKOVHW-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human full-length Pim1 expressed in Escherichia coli assessed as phosphorylation of biotinylated BAD peptide at Ser-112 preincubated for 30 mins followed by substrate addition measured after 1 hr by HTRF assay
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 347.42, ALogP 3.36, HBA 4, HBD 3, PSA 82.7, QED 0.58
Compound (SMILES): Cc1nc2cccc3c2nc1NCCCC[C@@H]1CNC(=O)c2cc-3[nH]c21
InChIKey: MLAWVMHISKOVHW-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human full-length Pim1 expressed in Escherichia coli assessed as phosphorylation of biotinylated BAD peptide at Ser-112 preincubated for 30 mins followed by substrate addition measured after 1 hr by HTRF assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 347.42, ALogP 3.36, HBA 4, HBD 3, PSA 82.7, QED 0.58
Compound (SMILES): Cc1nc2cccc3c2nc1N[C@H](C)/C=C/C[C@H]1CNC(=O)c2cc-3[nH]c21
InChIKey: DDQXBYGNFGPJRL-QIPCVNDGSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human full-length Pim1 expressed in Escherichia coli assessed as phosphorylation of biotinylated BAD peptide at Ser-112 preincubated for 30 mins followed by substrate addition measured after 1 hr by HTRF assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 359.43, ALogP 3.52, HBA 4, HBD 3, PSA 82.7, QED 0.54
Compound (SMILES): Cc1nc2cccc3c2nc1N[C@@H](C)/C=C/C[C@H]1CNC(=O)c2cc-3[nH]c21
InChIKey: DDQXBYGNFGPJRL-JZLDWQBISA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human full-length Pim1 expressed in Escherichia coli assessed as phosphorylation of biotinylated BAD peptide at Ser-112 preincubated for 30 mins followed by substrate addition measured after 1 hr by HTRF assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 359.43, ALogP 3.52, HBA 4, HBD 3, PSA 82.7, QED 0.54
Compound (SMILES): C/C1=C\C[C@H]2CNC(=O)c3cc([nH]c32)-c2cccc3nc(C)c(nc23)NC1
InChIKey: ASZCABSVZBJTKA-VKUYVZBCSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human full-length Pim1 expressed in Escherichia coli assessed as phosphorylation of biotinylated BAD peptide at Ser-112 preincubated for 30 mins followed by substrate addition measured after 1 hr by HTRF assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 359.43, ALogP 3.52, HBA 4, HBD 3, PSA 82.7, QED 0.54
Compound (SMILES): Cc1nc2cccc3c2nc1N[C@H](C)/C=C\C[C@H]1CNC(=O)c2cc-3[nH]c21
InChIKey: DDQXBYGNFGPJRL-CLZWFORCSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by ADP Glo luminescent assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 359.43, ALogP 3.52, HBA 4, HBD 3, PSA 82.7, QED 0.54
Compound (SMILES): C/C1=C/C[C@H]2CNC(=O)c3cc([nH]c32)-c2cccc3nc(C)c(nc23)NC1
InChIKey: ASZCABSVZBJTKA-GXJZLWQJSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human full-length Pim1 expressed in Escherichia coli assessed as phosphorylation of biotinylated BAD peptide at Ser-112 preincubated for 30 mins followed by substrate addition measured after 1 hr by HTRF assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 359.43, ALogP 3.52, HBA 4, HBD 3, PSA 82.7, QED 0.54
Compound (SMILES): Cc1nc2cccc3c2nc1N[C@H](C)CCC[C@H]1CNC(=O)c2cc-3[nH]c21
InChIKey: ISSQSUGBRMTNBJ-YPMHNXCESA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human full-length Pim1 expressed in Escherichia coli assessed as phosphorylation of biotinylated BAD peptide at Ser-112 preincubated for 30 mins followed by substrate addition measured after 1 hr by HTRF assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 361.45, ALogP 3.74, HBA 4, HBD 3, PSA 82.7, QED 0.57
Compound (SMILES): Cc1nc2cccc3c2nc1N[C@@H](C)CCC[C@H]1CNC(=O)c2cc-3[nH]c21
InChIKey: ISSQSUGBRMTNBJ-AAEUAGOBSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human full-length Pim1 expressed in Escherichia coli assessed as phosphorylation of biotinylated BAD peptide at Ser-112 preincubated for 30 mins followed by substrate addition measured after 1 hr by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 361.45, ALogP 3.74, HBA 4, HBD 3, PSA 82.7, QED 0.57
Compound (SMILES): Cc1nc2cccc3c2nc1NC[C@@H](C)CC[C@H]1CNC(=O)c2cc-3[nH]c21
InChIKey: TUMIEGHWQWSXPG-AAEUAGOBSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human full-length Pim1 expressed in Escherichia coli assessed as phosphorylation of biotinylated BAD peptide at Ser-112 preincubated for 30 mins followed by substrate addition measured after 1 hr by HTRF assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 361.45, ALogP 3.6, HBA 4, HBD 3, PSA 82.7, QED 0.57
Compound (SMILES): Cc1nc2cccc3c2nc1NC[C@H](C)CC[C@H]1CNC(=O)c2cc-3[nH]c21
InChIKey: TUMIEGHWQWSXPG-YPMHNXCESA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human full-length Pim1 expressed in Escherichia coli assessed as phosphorylation of biotinylated BAD peptide at Ser-112 preincubated for 30 mins followed by substrate addition measured after 1 hr by HTRF assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 361.45, ALogP 3.6, HBA 4, HBD 3, PSA 82.7, QED 0.57
Compound (SMILES): Cc1nc2cccc(-c3cc4c([nH]3)CCNC4=O)c2nc1Nc1ccccc1
InChIKey: VQGGQIGYLGHRNK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human full-length Pim1 expressed in Escherichia coli assessed as phosphorylation of biotinylated BAD peptide at Ser-112 preincubated for 30 mins followed by substrate addition measured after 1 hr by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 369.43, ALogP 3.96, HBA 4, HBD 3, PSA 82.7, QED 0.51
Compound (SMILES): CCCNc1nc2c(-c3cc4c([nH]3)CCNC4=O)cccc2nc1C
InChIKey: QTIQZQUAJDJRAA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human full-length Pim1 expressed in Escherichia coli assessed as phosphorylation of biotinylated BAD peptide at Ser-112 preincubated for 30 mins followed by substrate addition measured after 1 hr by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 335.41, ALogP 3.04, HBA 4, HBD 3, PSA 82.7, QED 0.68
Compound (SMILES): CCCCNc1nc2c(-c3cc4c([nH]3)CCNC4=O)cccc2nc1C
InChIKey: JXTNSWUVLITLAJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human full-length Pim1 expressed in Escherichia coli assessed as phosphorylation of biotinylated BAD peptide at Ser-112 preincubated for 30 mins followed by substrate addition measured after 1 hr by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 349.44, ALogP 3.43, HBA 4, HBD 3, PSA 82.7, QED 0.62
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)[nH]1)Nc1ccccc1
InChIKey: QIXAJGKXBNMVDN-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Klebsiella pneumoniae
UniProt: C7C422
Assay: Inhibition of Klebsiella pneumoniae metallo-beta-lactamase NDM-1 expressed in Escherichia coli BL21(DE3) cells preincubated for 60 min followed by addition of cefazolin as substrate by spectrometry method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 310.38, ALogP 3.2, HBA 4, HBD 2, PSA 70.67, QED 0.71
Compound (SMILES): Cc1ccccc1NC(=O)CSc1nnc(-c2ccccc2)[nH]1
InChIKey: SHPBQKSSZVHPPB-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Klebsiella pneumoniae
UniProt: C7C422
Assay: Inhibition of Klebsiella pneumoniae metallo-beta-lactamase NDM-1 expressed in Escherichia coli BL21(DE3) cells preincubated for 60 min followed by addition of cefazolin as substrate by spectrometry method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 324.41, ALogP 3.51, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): CCc1ccccc1NC(=O)CSc1nnc(-c2ccccc2)[nH]1
InChIKey: ZUBSMEHIMFHFKO-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Klebsiella pneumoniae
UniProt: C7C422
Assay: Inhibition of Klebsiella pneumoniae metallo-beta-lactamase NDM-1 expressed in Escherichia coli BL21(DE3) cells preincubated for 60 min followed by addition of cefazolin as substrate by spectrometry method
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 338.44, ALogP 3.76, HBA 4, HBD 2, PSA 70.67, QED 0.67
Compound (SMILES): CCCCc1ccc(NC(=O)CSc2nnc(-c3ccccc3)[nH]2)cc1
InChIKey: ORJNOEGNHCCBHN-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Klebsiella pneumoniae
UniProt: C7C422
Assay: Inhibition of Klebsiella pneumoniae metallo-beta-lactamase NDM-1 expressed in Escherichia coli BL21(DE3) cells preincubated for 60 min followed by addition of cefazolin as substrate by spectrometry method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 366.49, ALogP 4.55, HBA 4, HBD 2, PSA 70.67, QED 0.57
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)[nH]1)Nc1ccccc1Cl
InChIKey: GELFVXYZASSDEL-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Klebsiella pneumoniae
UniProt: C7C422
Assay: Inhibition of Klebsiella pneumoniae metallo-beta-lactamase NDM-1 expressed in Escherichia coli BL21(DE3) cells preincubated for 60 min followed by addition of cefazolin as substrate by spectrometry method
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 344.83, ALogP 3.86, HBA 4, HBD 2, PSA 70.67, QED 0.69
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)[nH]1)Nc1cccc(Cl)c1
InChIKey: ZENKHNXKGZZCGK-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Klebsiella pneumoniae
UniProt: C7C422
Assay: Inhibition of Klebsiella pneumoniae metallo-beta-lactamase NDM-1 expressed in Escherichia coli BL21(DE3) cells preincubated for 60 min followed by addition of cefazolin as substrate by spectrometry method
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 344.83, ALogP 3.86, HBA 4, HBD 2, PSA 70.67, QED 0.69
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2O)[nH]1)Nc1ccccc1
InChIKey: RYOIOPLYYWLRGD-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Klebsiella pneumoniae
UniProt: C7C422
Assay: Inhibition of Klebsiella pneumoniae metallo-beta-lactamase NDM-1 expressed in Escherichia coli BL21(DE3) cells preincubated for 60 min followed by addition of cefazolin as substrate by spectrometry method
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 326.38, ALogP 2.91, HBA 5, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): Cc1ccccc1NC(=O)CSc1nnc(-c2ccccc2O)[nH]1
InChIKey: FETBWXUFXSEVEB-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Klebsiella pneumoniae
UniProt: C7C422
Assay: Inhibition of Klebsiella pneumoniae metallo-beta-lactamase NDM-1 expressed in Escherichia coli BL21(DE3) cells preincubated for 60 min followed by addition of cefazolin as substrate by spectrometry method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 340.41, ALogP 3.22, HBA 5, HBD 3, PSA 90.9, QED 0.62
Compound (SMILES): CCc1ccccc1NC(=O)CSc1nnc(-c2ccccc2O)[nH]1
InChIKey: RPBRURXDGCBPJT-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Klebsiella pneumoniae
UniProt: C7C422
Assay: Inhibition of Klebsiella pneumoniae metallo-beta-lactamase NDM-1 expressed in Escherichia coli BL21(DE3) cells preincubated for 60 min followed by addition of cefazolin as substrate by spectrometry method
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 354.44, ALogP 3.47, HBA 5, HBD 3, PSA 90.9, QED 0.59
Compound (SMILES): CCCCc1ccc(NC(=O)CSc2nnc(-c3ccccc3O)[nH]2)cc1
InChIKey: RKTQBEFVLMLGAW-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Klebsiella pneumoniae
UniProt: C7C422
Assay: Inhibition of Klebsiella pneumoniae metallo-beta-lactamase NDM-1 expressed in Escherichia coli BL21(DE3) cells preincubated for 60 min followed by addition of cefazolin as substrate by spectrometry method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 382.49, ALogP 4.25, HBA 5, HBD 3, PSA 90.9, QED 0.51
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2O)[nH]1)Nc1ccccc1Cl
InChIKey: VAYCAAZWQVQEMJ-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Klebsiella pneumoniae
UniProt: C7C422
Assay: Inhibition of Klebsiella pneumoniae metallo-beta-lactamase NDM-1 expressed in Escherichia coli BL21(DE3) cells preincubated for 60 min followed by addition of cefazolin as substrate by spectrometry method
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 360.83, ALogP 3.56, HBA 5, HBD 3, PSA 90.9, QED 0.61
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2O)[nH]1)Nc1cccc(Cl)c1
InChIKey: SIEVSVUUGURSID-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Klebsiella pneumoniae
UniProt: C7C422
Assay: Inhibition of Klebsiella pneumoniae metallo-beta-lactamase NDM-1 expressed in Escherichia coli BL21(DE3) cells preincubated for 60 min followed by addition of cefazolin as substrate by spectrometry method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 360.83, ALogP 3.56, HBA 5, HBD 3, PSA 90.9, QED 0.61
Compound (SMILES): O=C(CSc1nnc(-c2ccc(O)cc2)[nH]1)Nc1ccccc1
InChIKey: UIYKMUWESCYWEF-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Klebsiella pneumoniae
UniProt: C7C422
Assay: Inhibition of Klebsiella pneumoniae metallo-beta-lactamase NDM-1 expressed in Escherichia coli BL21(DE3) cells preincubated for 60 min followed by addition of cefazolin as substrate by spectrometry method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 326.38, ALogP 2.91, HBA 5, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): Cc1ccccc1NC(=O)CSc1nnc(-c2ccc(O)cc2)[nH]1
InChIKey: XWPXYHYBFITWMO-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Klebsiella pneumoniae
UniProt: C7C422
Assay: Inhibition of Klebsiella pneumoniae metallo-beta-lactamase NDM-1 expressed in Escherichia coli BL21(DE3) cells preincubated for 60 min followed by addition of cefazolin as substrate by spectrometry method
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 340.41, ALogP 3.22, HBA 5, HBD 3, PSA 90.9, QED 0.62
Compound (SMILES): CCc1ccccc1NC(=O)CSc1nnc(-c2ccc(O)cc2)[nH]1
InChIKey: QKJFXZSQHVFUAJ-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Klebsiella pneumoniae
UniProt: C7C422
Assay: Inhibition of Klebsiella pneumoniae metallo-beta-lactamase NDM-1 expressed in Escherichia coli BL21(DE3) cells preincubated for 60 min followed by addition of cefazolin as substrate by spectrometry method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 354.44, ALogP 3.47, HBA 5, HBD 3, PSA 90.9, QED 0.59
Compound (SMILES): CCCCc1ccc(NC(=O)CSc2nnc(-c3ccc(O)cc3)[nH]2)cc1
InChIKey: DEVFRRFLMXKTAW-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Klebsiella pneumoniae
UniProt: C7C422
Assay: Inhibition of Klebsiella pneumoniae metallo-beta-lactamase NDM-1 expressed in Escherichia coli BL21(DE3) cells preincubated for 60 min followed by addition of cefazolin as substrate by spectrometry method
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 382.49, ALogP 4.25, HBA 5, HBD 3, PSA 90.9, QED 0.51
Compound (SMILES): O=C(CSc1nnc(-c2ccc(O)cc2)[nH]1)Nc1ccccc1Cl
InChIKey: LWMGYPVYPNJOGX-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Klebsiella pneumoniae
UniProt: C7C422
Assay: Inhibition of Klebsiella pneumoniae metallo-beta-lactamase NDM-1 expressed in Escherichia coli BL21(DE3) cells preincubated for 60 min followed by addition of cefazolin as substrate by spectrometry method
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 360.83, ALogP 3.56, HBA 5, HBD 3, PSA 90.9, QED 0.61
Compound (SMILES): O=C(CSc1nnc(-c2ccc(O)cc2)[nH]1)Nc1cccc(Cl)c1
InChIKey: QIKJSRIXAAGVTA-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Klebsiella pneumoniae
UniProt: C7C422
Assay: Inhibition of Klebsiella pneumoniae metallo-beta-lactamase NDM-1 expressed in Escherichia coli BL21(DE3) cells preincubated for 60 min followed by addition of cefazolin as substrate by spectrometry method
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 360.83, ALogP 3.56, HBA 5, HBD 3, PSA 90.9, QED 0.61
Compound (SMILES): Nc1ccccc1-c1nnc(SCC(=O)Nc2ccccc2)[nH]1
InChIKey: ZXNJQGGETWQECL-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Klebsiella pneumoniae
UniProt: C7C422
Assay: Inhibition of Klebsiella pneumoniae metallo-beta-lactamase NDM-1 expressed in Escherichia coli BL21(DE3) cells preincubated for 60 min followed by addition of cefazolin as substrate by spectrometry method
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 325.4, ALogP 2.78, HBA 5, HBD 3, PSA 96.69, QED 0.49
Compound (SMILES): S=C=Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: FPJNUSTYUBHFBH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR-TK in human A431 cell lysate assessed as reduction in EGF stimulated kinase activity after 60 mins using biotinylated peptide substrate by ELISA
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 357.24, ALogP 4.87, HBA 5, HBD 1, PSA 50.17, QED 0.54
Compound (SMILES): CCOCc1nc2c(c(C)nn2-c2ccccc2)c(=O)n1CC#N
InChIKey: KWFIYDUIDXAZPZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.36, ALogP 1.95, HBA 7, HBD 0, PSA 85.73, QED 0.72
Compound (SMILES): CCOCc1nc2c(c(C)nn2-c2ccccc2)c(=O)n1CC(=O)OCC
InChIKey: AWVZCSVJBCNSSP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 370.41, ALogP 1.99, HBA 8, HBD 0, PSA 88.24, QED 0.59
Compound (SMILES): CCOCc1nc2c(c(C)nn2-c2ccccc2)c(=O)n1Cc1ccccc1
InChIKey: XTVNBESVMFQDMH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B (unknown origin)
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 374.44, ALogP 3.48, HBA 6, HBD 0, PSA 61.94, QED 0.52
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(CNc3ccccc3)[nH]c(=O)c12
InChIKey: DNRLUTGXMYSIOT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B (unknown origin)
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 331.38, ALogP 3.03, HBA 5, HBD 2, PSA 75.6, QED 0.6
Compound (SMILES): Cc1ccc(NCc2nc3c(c(C)nn3-c3ccccc3)c(=O)[nH]2)cc1
InChIKey: CNIGNUKXCCTKGQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 345.41, ALogP 3.34, HBA 5, HBD 2, PSA 75.6, QED 0.59
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(CNc3ccc(O)cc3)[nH]c(=O)c12
InChIKey: QYZFRWNAPRKQJC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B (unknown origin)
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 347.38, ALogP 2.73, HBA 6, HBD 3, PSA 95.83, QED 0.49
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(CNc3ccc(C(=O)O)cc3)[nH]c(=O)c12
InChIKey: XQKYJDYADZREHN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 375.39, ALogP 2.73, HBA 6, HBD 3, PSA 112.9, QED 0.49
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(CNc3ccccc3)n(C)c(=O)c12
InChIKey: GKFQSRYIMRKLID-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 345.41, ALogP 3.04, HBA 6, HBD 1, PSA 64.74, QED 0.62
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(CNc3ccc(O)cc3)n(C)c(=O)c12
InChIKey: IICWNJPHHWGZMB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B (unknown origin)
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 361.41, ALogP 2.75, HBA 7, HBD 2, PSA 84.97, QED 0.55
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(CNc3ccccc3)n(CC#N)c(=O)c12
InChIKey: GNPPHVGDKVZGND-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 370.42, ALogP 3.03, HBA 7, HBD 1, PSA 88.53, QED 0.58
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(CNc3ccc(O)cc3)n(CC#N)c(=O)c12
InChIKey: RMFGGIYCDSQFTK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B (unknown origin)
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 386.42, ALogP 2.73, HBA 8, HBD 2, PSA 108.76, QED 0.51
Compound (SMILES): CCN(CC)Cc1nc2c(c(C)nn2-c2ccccc2)c(=O)[nH]1
InChIKey: CVZHFLWZATXHKW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 311.39, ALogP 2.26, HBA 5, HBD 1, PSA 66.81, QED 0.78
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(CN3CCCCC3)[nH]c(=O)c12
InChIKey: VKAQIFJXKGCGST-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 323.4, ALogP 2.4, HBA 5, HBD 1, PSA 66.81, QED 0.8
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(CN3CCOCC3)[nH]c(=O)c12
InChIKey: ZVLNHLKIRREHJO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 325.37, ALogP 1.25, HBA 6, HBD 1, PSA 76.04, QED 0.78
Compound (SMILES): O=C(Nc1cnccc1Cl)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIKey: XUPNZXTVBURBNT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Apparent inhibition of recombinant human FAAH expressed in SK-N-MC cells assessed as [3H]-anandamide hydrolysis after 1 hr by liquid scintillation analysis
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 457.36, ALogP 5.53, HBA 4, HBD 1, PSA 57.7, QED 0.55
Compound (SMILES): N#Cc1ccncc1NC(=O)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIKey: JYZMCRJMGYINOA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Apparent inhibition of recombinant human FAAH expressed in SK-N-MC cells assessed as [3H]-anandamide hydrolysis after 1 hr by liquid scintillation analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 447.93, ALogP 4.75, HBA 5, HBD 1, PSA 81.49, QED 0.61
Compound (SMILES): O=C(Nc1cccnc1)N1CCN(Cc2cccc(Oc3ccc(Br)cc3)c2)CC1
InChIKey: RSUJSOQVNMNLML-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Apparent inhibition of recombinant human FAAH expressed in SK-N-MC cells assessed as [3H]-anandamide hydrolysis after 1 hr by liquid scintillation analysis
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 467.37, ALogP 4.99, HBA 4, HBD 1, PSA 57.7, QED 0.57
Compound (SMILES): O=C(Nc1cccnc1)N1CCN(Cc2cccc(Oc3ccc(F)cc3)c2)CC1
InChIKey: HHIVFFLXSYHIMP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Apparent inhibition of recombinant human FAAH expressed in SK-N-MC cells assessed as [3H]-anandamide hydrolysis after 1 hr by liquid scintillation analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 406.46, ALogP 4.36, HBA 4, HBD 1, PSA 57.7, QED 0.68
Compound (SMILES): O=C(Nc1cccnc1)N1CCN(Cc2cccc(Oc3ccc(C(F)(F)F)cc3)c2)CC1
InChIKey: SPHMULZVQSPWSF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Apparent inhibition of recombinant human FAAH expressed in SK-N-MC cells assessed as [3H]-anandamide hydrolysis after 1 hr by liquid scintillation analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 456.47, ALogP 5.24, HBA 4, HBD 1, PSA 57.7, QED 0.57
Compound (SMILES): c1ccc(COc2ccc(C3CC(c4ccc5c(c4)OCCO5)=NN3c3ccccc3)cc2)cc1
InChIKey: VARXRRNWFGTSBL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Mus musculus
UniProt: P28028
Assay: Inhibition of mouse wild type BRAF assessed as reduction in human full length N-terminal His-tagged MEK1 phosphorylation pre-incubated for 1 hr before MEK1 addition and measured after 25 mins
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 462.55, ALogP 6.39, HBA 5, HBD 0, PSA 43.29, QED 0.33
Compound (SMILES): N#Cc1cn(Cc2ccccc2)c2c(N3CCN(CCc4ccccc4)CC3)ncnc12
InChIKey: NVQHPXFBRBZDCK-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human H69AR cells incubated for 20 mins measured every 60 mins by calcein-AM accumulation assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 422.54, ALogP 3.72, HBA 6, HBD 0, PSA 60.98, QED 0.47
Compound (SMILES): N#Cc1cn(Cc2ccccc2)c2c(N3CCN(Cc4ccccc4)CC3)ncnc12
InChIKey: CDWAEFNCWUGDAV-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human H69AR cells incubated for 20 mins measured every 60 mins by calcein-AM accumulation assay
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 408.51, ALogP 3.67, HBA 6, HBD 0, PSA 60.98, QED 0.5
Compound (SMILES): N#Cc1cn(CCc2ccccc2)c2c(N3CCN(CCc4ccccc4)CC3)ncnc12
InChIKey: XTXMCBXKNYXQJZ-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human H69AR cells incubated for 20 mins measured every 60 mins by calcein-AM accumulation assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 436.56, ALogP 3.91, HBA 6, HBD 0, PSA 60.98, QED 0.44
Compound (SMILES): N#Cc1cn(CCc2ccccc2)c2c(N3CCN(Cc4ccccc4)CC3)ncnc12
InChIKey: QRTGIAPFKXUMPW-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human H69AR cells incubated for 20 mins measured every 60 mins by calcein-AM accumulation assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 422.54, ALogP 3.87, HBA 6, HBD 0, PSA 60.98, QED 0.47
Compound (SMILES): N#Cc1cn(CCCc2ccccc2)c2c(N3CCN(CCc4ccccc4)CC3)ncnc12
InChIKey: IOGONIRFPFHOLN-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human H69AR cells incubated for 20 mins measured every 60 mins by calcein-AM accumulation assay
Measurement: IC50 = 956 nM (pChEMBL 6.019999980926514)
Descriptors: MW 450.59, ALogP 4.3, HBA 6, HBD 0, PSA 60.98, QED 0.4
Compound (SMILES): N#Cc1cn(CCCc2ccccc2)c2c(N3CCN(Cc4ccccc4)CC3)ncnc12
InChIKey: UXTNEHXIQRGRAG-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human H69AR cells incubated for 20 mins measured every 60 mins by calcein-AM accumulation assay
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 436.56, ALogP 4.26, HBA 6, HBD 0, PSA 60.98, QED 0.43
Compound (SMILES): N#C/N=C(/NCCCc1ccccc1)NC[C@H]1CC[C@H](c2c[nH]cn2)C1
InChIKey: CKOTYYLRRLWBGH-ROUUACIJSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in sf9 cell membrane co-expressing mammalian Galphai2 and Gbeta1gamma2 incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 350.47, ALogP 2.94, HBA 3, HBD 3, PSA 88.89, QED 0.31
Compound (SMILES): N#C/N=C(/NCCCc1ccccc1)NC[C@@H]1CC[C@H](c2c[nH]cn2)C1
InChIKey: CKOTYYLRRLWBGH-MSOLQXFVSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in sf9 cell membrane co-expressing mammalian Galphai2 and Gbeta1gamma2 incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 350.47, ALogP 2.94, HBA 3, HBD 3, PSA 88.89, QED 0.31
Compound (SMILES): N#C/N=C(/NCCSc1ccccc1)NC[C@H]1CC[C@H](c2c[nH]cn2)C1
InChIKey: MMZLYDNVAYWZLR-HOTGVXAUSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in sf9 cell membrane co-expressing RGS4 incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 6520 nM (pChEMBL 5.190000057220459)
Descriptors: MW 368.51, ALogP 3.1, HBA 4, HBD 3, PSA 88.89, QED 0.23
Compound (SMILES): N#C/N=C(/NCCSc1ccccc1)NC[C@@H]1CC[C@H](c2c[nH]cn2)C1
InChIKey: MMZLYDNVAYWZLR-CVEARBPZSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in sf9 cell membrane co-expressing RGS4 incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 368.51, ALogP 3.1, HBA 4, HBD 3, PSA 88.89, QED 0.23
Compound (SMILES): N#C/N=C(/NCCOc1ccccc1)NC[C@H]1CC[C@H](c2c[nH]cn2)C1
InChIKey: GVJXRRRUZIKLHQ-HOTGVXAUSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in sf9 cell membrane co-expressing mammalian Galphai2 and Gbeta1gamma2 incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 352.44, ALogP 2.39, HBA 4, HBD 3, PSA 98.12, QED 0.31
Compound (SMILES): CC(=N)SCCNC(=N)N
InChIKey: NNODRXXATJOAOG-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in sf9 cell membrane co-expressing mammalian Galphai2 and Gbeta1gamma2 incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 160.25, ALogP 0.2, HBA 3, HBD 4, PSA 85.75, QED 0.27
Compound (SMILES): CN/C(=N\C#N)NC[C@@H]1CC[C@@H](c2c[nH]cn2)C1
InChIKey: WYMMYOFAUJTQKL-NXEZZACHSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]tiotidine from human histamine H2 receptor expressed in sf9 cell membrane co-expressing Gsalphas incubated for 60 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 246.32, ALogP 0.94, HBA 3, HBD 3, PSA 88.89, QED 0.42
Compound (SMILES): CN/C(=N\C#N)NC[C@H]1CC[C@@H](c2c[nH]cn2)C1
InChIKey: WYMMYOFAUJTQKL-VHSXEESVSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]tiotidine from human histamine H2 receptor expressed in sf9 cell membrane co-expressing Gsalphas incubated for 60 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 246.32, ALogP 0.94, HBA 3, HBD 3, PSA 88.89, QED 0.42
Compound (SMILES): N#C/N=C(/NCCSc1ccccc1)NC[C@@H]1CC[C@@H](c2c[nH]cn2)C1
InChIKey: MMZLYDNVAYWZLR-HZPDHXFCSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]tiotidine from human histamine H2 receptor expressed in sf9 cell membrane co-expressing Gsalphas incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 9820 nM (pChEMBL 5.010000228881836)
Descriptors: MW 368.51, ALogP 3.1, HBA 4, HBD 3, PSA 88.89, QED 0.23
Compound (SMILES): N#C/N=C(/NCCSc1ccccc1)NC[C@H]1CC[C@@H](c2c[nH]cn2)C1
InChIKey: MMZLYDNVAYWZLR-JKSUJKDBSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]tiotidine from human histamine H2 receptor expressed in sf9 cell membrane co-expressing Gsalphas incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 7360 nM (pChEMBL 5.130000114440918)
Descriptors: MW 368.51, ALogP 3.1, HBA 4, HBD 3, PSA 88.89, QED 0.23
Compound (SMILES): CCN1CCN(Cc2ccc(CC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1
InChIKey: VCUTUPKVQSSUTM-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR fused full length human recombinant N-terminal His-tagged ABL (2 to 1130 residues) expressed in baculovirus expression system using FL-peptide 2 substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 528.58, ALogP 4.65, HBA 7, HBD 2, PSA 82.62, QED 0.42
Compound (SMILES): N#C[C@H](COCc1cn(CCC(=O)O)nn1)NC(=O)[C@H](Cc1cccc(Br)c1)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: KITWVDOAAQWOFA-IAPPQJPRSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Abz-Gly-Ile-Val-Arg-Ala-Lys(Dnp)-OH as substrate at pH 4.5 incubated for 30 mins measured for 10 mins by photometrical analysis
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 645.51, ALogP 3.75, HBA 8, HBD 3, PSA 159.23, QED 0.19
Compound (SMILES): N#C[C@H](Cc1cn(CC(=O)O)nn1)NC(=O)[C@H](Cc1cccc(Br)c1)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: XIVUPFVOZFGDGY-AHWVRZQESA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Abz-Gly-Ile-Val-Arg-Ala-Lys(Dnp)-OH as substrate at pH 4.5 incubated for 30 mins measured for 10 mins by photometrical analysis
Measurement: Ki = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 601.46, ALogP 3.38, HBA 7, HBD 3, PSA 150, QED 0.24
Compound (SMILES): CCN(CC)c1ccc2cc(C(=O)NCCCCN3CCC(Nc4nc5ccccc5n4Cc4ccc(F)cc4)CC3)c(=O)oc2c1
InChIKey: FUCOYJUYPRXNIH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cell membranes incubated for 2 hrs by scintillation counting analysis
Measurement: IC50 = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 638.79, ALogP 6.26, HBA 8, HBD 2, PSA 95.64, QED 0.12
Compound (SMILES): O=[N+]([O-])c1ccc(NCCCCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)c2nonc12
InChIKey: RUHGWVMBVBUOMQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cell membranes incubated for 2 hrs by scintillation counting analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 558.62, ALogP 5.44, HBA 10, HBD 2, PSA 127.18, QED 0.12
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)Cc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1
InChIKey: RXTNVGURVJDDNQ-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR fused full length human recombinant N-terminal His-tagged ABL (2 to 1130 residues) expressed in baculovirus expression system using FL-peptide 2 substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 528.58, ALogP 4.65, HBA 7, HBD 2, PSA 82.62, QED 0.42
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)Cc3ccc(Oc4ccnc(NC)c4)cc3)cc2C(F)(F)F)CC1
InChIKey: UKTICNMOUVEYRR-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR fused full length human recombinant N-terminal His-tagged ABL (2 to 1130 residues) expressed in baculovirus expression system using FL-peptide 2 substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 527.59, ALogP 5.25, HBA 6, HBD 2, PSA 69.73, QED 0.4
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)Cc3ccc(Oc4ccncc4)cc3)cc2C(F)(F)F)CC1
InChIKey: LZDLAOSZVOKASQ-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR fused full length human recombinant N-terminal His-tagged ABL (2 to 1130 residues) expressed in baculovirus expression system using FL-peptide 2 substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by mobility shift assay
Measurement: IC50 = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 498.55, ALogP 5.21, HBA 5, HBD 1, PSA 57.7, QED 0.46