lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(c1cc(-c2cccc(C(N)=O)c2)c2ncccc2c1)S(C)(=O)=O
InChIKey: UTBNQNSSWODNLN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human GST-PDE4D
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 368.46, ALogP 3.28, HBA 4, HBD 1, PSA 90.12, QED 0.77
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H]([C@@H](C)CC)N(C)C(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1)[C@@H](C)O
InChIKey: DOGIDQKFVLKMLQ-JTHVHQAWSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like proteasome activity of human 20S proteasome
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 554.73, ALogP 1.16, HBA 7, HBD 4, PSA 157.44, QED 0.21
Compound (SMILES): COc1cc(/C=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(OC)c1
InChIKey: MPUREFBGFHHVBA-MDZDMXLPSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Proapoptotic activity against human K562 cell line expressing Bcr-Abl
Measurement: AC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.52, ALogP 6.17, HBA 3, HBD 1, PSA 38.69, QED 0.66
Compound (SMILES): Cn1nc(C(F)(F)F)c2c(=O)c3cc(Cl)ccc3n(O)c21
InChIKey: PAMZHNHIZCTSRT-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ALK
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 317.65, ALogP 2.8, HBA 5, HBD 1, PSA 60.05, QED 0.65
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: DWHRPZRXNRDAQF-GEQJWKGNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 946.08, ALogP 1.16, HBA 10, HBD 11, PSA 317.03, QED 0.04
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)ccc1N
InChIKey: KLDLPUIJJYDCEE-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK beta
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 212.25, ALogP 2.03, HBA 2, HBD 2, PSA 69.11, QED 0.75
Compound (SMILES): NC(=O)c1nc(-c2ccccc2)oc1N
InChIKey: UPWLRKVVLBSIPK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 203.2, ALogP 1.02, HBA 4, HBD 2, PSA 95.14, QED 0.76
Compound (SMILES): Cn1c(=O)nc(NC2CC3CCC(C2)N3Cc2ccc3c(c2)OCO3)c2cc(Cl)ccc21
InChIKey: HKBQLXYNZOLAHS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of MCH-mediated calcium release in whole IMR32 cells by FLIPR
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 452.94, ALogP 3.92, HBA 7, HBD 1, PSA 68.62, QED 0.65
Compound (SMILES): COC[C@H](C)Oc1cc(O[C@@H](C)Cc2ccccc2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1
InChIKey: OCBMECSFDVUYQN-ROUUACIJSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 6.5 mM glucose by spectrophotometry
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 464.52, ALogP 4.46, HBA 6, HBD 2, PSA 106.98, QED 0.43
Compound (SMILES): COc1cc(OC)cc(-c2ccc(-c3ccc(O)cc3)cc2)c1
InChIKey: YFHSVEFGWHOYPM-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Proapoptotic activity against human K562 cell line expressing Bcr-Abl
Measurement: AC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 306.36, ALogP 4.74, HBA 3, HBD 1, PSA 38.69, QED 0.76
Compound (SMILES): COc1ccc(-c2ccc(-c3cc(OC)cc(OC)c3)cc2)cc1
InChIKey: LKYITMGXEDSCKV-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Proapoptotic activity against human K562 cell line expressing Bcr-Abl
Measurement: AC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.39, ALogP 5.05, HBA 3, HBD 0, PSA 27.69, QED 0.66
Compound (SMILES): CCN(CC)CC(c1ccccc1F)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CC2(C)NCc3ccccc32)CC1
InChIKey: XEJWRNRUPWQYOB-AIZFUAJFSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-alpha-MSH from cloned human MC5R expressed in HEK293 cell
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 634.24, ALogP 5.14, HBA 5, HBD 2, PSA 67.92, QED 0.29
Compound (SMILES): CC(C)(c1cc(-c2cccc(C(=O)Nc3ccccc3)c2)c2ncccc2c1)S(C)(=O)=O
InChIKey: APHANYYADPNRCL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibition of human GST-PDE4C
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 444.56, ALogP 5.43, HBA 4, HBD 1, PSA 76.13, QED 0.45
Compound (SMILES): CC(C)NC(=O)N(Cc1cc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)ccc1F)c1ccc(S(C)(=O)=O)cc1
InChIKey: XPEZNWWCRUWHBE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibition of human GST-PDE4C
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 611.76, ALogP 5.85, HBA 6, HBD 1, PSA 113.51, QED 0.27
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1c(=O)c1cc(Cl)ccc1n2O
InChIKey: NLNVCPSZHKGGDI-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 325.76, ALogP 3.54, HBA 5, HBD 1, PSA 60.05, QED 0.54
Compound (SMILES): O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: FJVIXLDHHTWOCN-MHZLTWQESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human recombinant CGRP receptor
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 590.61, ALogP 4.98, HBA 4, HBD 2, PSA 97.35, QED 0.45
Compound (SMILES): NC(=O)c1sc2ncccc2c1N
InChIKey: XZIZYTUIRQMBPN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 193.23, ALogP 0.98, HBA 4, HBD 2, PSA 82, QED 0.71
Compound (SMILES): Cc1cc(C)c2c(N)c(C(N)=O)sc2n1
InChIKey: SDMLKCQDZJOSDN-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK alpha
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 221.28, ALogP 1.59, HBA 4, HBD 2, PSA 82, QED 0.77
Compound (SMILES): O=C(O)c1cccc(-n2cncc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIKey: PGBMWNVGYFSLII-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP450 3A4
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 404.85, ALogP 5.47, HBA 4, HBD 1, PSA 64.35, QED 0.46
Compound (SMILES): O=C(O)c1cccc(-c2ccncc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIKey: WSTSJUHYFOKDQM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP450 3A4
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 415.88, ALogP 6.35, HBA 3, HBD 1, PSA 59.42, QED 0.4
Compound (SMILES): COc1cc(/C=C/c2cc(Cl)ccc2O)cc(OC)c1
InChIKey: WGJAHEFNOWPDEC-ONEGZZNKSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Proapoptotic activity against human K562 cell line expressing Bcr-Abl
Measurement: AC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 290.75, ALogP 4.23, HBA 3, HBD 1, PSA 38.69, QED 0.86
Compound (SMILES): COc1cc(/C=C/c2cc(OC)c(O)c(OC)c2)cc(OC)c1
InChIKey: NWBPDRBOIZARAC-AATRIKPKSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Proapoptotic activity against human K562 cell line expressing Bcr-Abl
Measurement: AC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 316.35, ALogP 3.6, HBA 5, HBD 1, PSA 57.15, QED 0.83
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: KKPFQTRKARZYLE-NOGCUKNYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 960.1, ALogP 1.5, HBA 10, HBD 10, PSA 308.24, QED 0.04
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: KKPFQTRKARZYLE-YKEIYGJZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 960.1, ALogP 1.5, HBA 10, HBD 10, PSA 308.24, QED 0.04
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](CCCC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: YVOYRMXNVINXII-PREDZLEHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 912.06, ALogP 1.11, HBA 10, HBD 11, PSA 317.03, QED 0.04
Compound (SMILES): COc1ccccc1Oc1cccc(CN2CCC(NC(=O)C3(c4ccccc4)CCNCC3)CC2)c1
InChIKey: DWMQJCAMZAGHHZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in HEK293 cells
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 499.66, ALogP 4.89, HBA 5, HBD 2, PSA 62.83, QED 0.46
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(C(C)(C)C)CC3)cc2)c2ccccc2n1
InChIKey: HBYOIHRPSQTDLO-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 504.63, ALogP 4.38, HBA 6, HBD 3, PSA 103.79, QED 0.33
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(CC(C)(C)C)CC3)cc2)c2ccccc2n1
InChIKey: MIUWEXKKKWGHOC-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 518.66, ALogP 4.63, HBA 6, HBD 3, PSA 103.79, QED 0.3
Compound (SMILES): C#CC(C)(C)N1CCC(CC(=O)NO)(NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)CC1
InChIKey: ALAICNBWAOLDPL-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 514.63, ALogP 3.99, HBA 6, HBD 3, PSA 103.79, QED 0.24
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(c4ccccc4)CC3)cc2)c2ccccc2n1
InChIKey: FAKDVMIECOUVIL-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity to MMP9
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 524.62, ALogP 4.79, HBA 6, HBD 3, PSA 103.79, QED 0.23
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(Cc4ccccc4)CC3)cc2)c2ccccc2n1
InChIKey: PACKAWWLZSBYDP-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 538.65, ALogP 4.78, HBA 6, HBD 3, PSA 103.79, QED 0.21
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(C(=O)C(C)(C)C)CC3)cc2)c2ccccc2n1
InChIKey: OVSGONSKJHXDJO-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 532.64, ALogP 4.15, HBA 6, HBD 3, PSA 120.86, QED 0.31
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)C1CCNC1=O
InChIKey: MOFYSSKDMWISNA-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.88, ALogP 3.49, HBA 6, HBD 2, PSA 79.38, QED 0.62
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(C(=O)CC(C)(C)C)CC3)cc2)c2ccccc2n1
InChIKey: FQARNXJHFBTHOY-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 546.67, ALogP 4.54, HBA 6, HBD 3, PSA 120.86, QED 0.28
Compound (SMILES): CCOc1cc(/C=C/c2cc(OC)cc(OC)c2)ccc1O
InChIKey: QLVFTUVYNJDWKN-AATRIKPKSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Proapoptotic activity against human K562 cell line expressing Bcr-Abl
Measurement: AC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 300.35, ALogP 3.98, HBA 4, HBD 1, PSA 47.92, QED 0.82
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C(C)C)[C@@H](C)C(N)=O
InChIKey: OJGQFAGYVWAAAD-ZDUSSCGKSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.93, ALogP 4.26, HBA 6, HBD 2, PSA 93.37, QED 0.54
Compound (SMILES): CNC(=O)[C@H]1CCCN1Cc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC
InChIKey: QMGNNNRCEMYKNG-GOSISDBHSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.91, ALogP 3.88, HBA 6, HBD 2, PSA 79.38, QED 0.6
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(CCN(C)C)[C@@H](C)C(N)=O
InChIKey: AYNCWLOKRFSIND-AWEZNQCLSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.97, ALogP 3.41, HBA 7, HBD 2, PSA 96.61, QED 0.46
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)[C@@H](CO)C(N)=O
InChIKey: PFMSFEQGLHGUNF-INIZCTEOSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.87, ALogP 2.45, HBA 7, HBD 3, PSA 113.6, QED 0.5
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CCC[C@@H]1C(=O)N(C)C
InChIKey: ZZBAYSXOXCZQAE-LJQANCHMSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.94, ALogP 4.23, HBA 6, HBD 1, PSA 70.59, QED 0.6
Compound (SMILES): COCCN(Cc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC)[C@@H](C)C(N)=O
InChIKey: HUJDKQUEMHEAKI-ZDUSSCGKSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.93, ALogP 3.5, HBA 7, HBD 2, PSA 102.6, QED 0.48
Compound (SMILES): CC(C)NC(=O)N(c1ccc(S(C)(=O)=O)cc1)C(C)c1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1
InChIKey: MIKQDQMGJFMIAZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibition of human GST-PDE4C
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 607.8, ALogP 6.27, HBA 6, HBD 1, PSA 113.51, QED 0.25
Compound (SMILES): CC(C)(c1cc(-c2cccc(C(=O)Nc3c(Cl)cncc3Cl)c2)c2ncccc2c1)S(C)(=O)=O
InChIKey: WOGGATDLFJQWMW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibition of human GST-PDE4C
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 514.43, ALogP 6.14, HBA 5, HBD 1, PSA 89.02, QED 0.35
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CCC[C@H]1CC(N)=O
InChIKey: CFQAZHZKWMMXOV-AWEZNQCLSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.91, ALogP 4.01, HBA 6, HBD 2, PSA 93.37, QED 0.57
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CCN(C)CC1C(N)=O
InChIKey: WKIVNYVECBOILW-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.93, ALogP 2.78, HBA 7, HBD 2, PSA 96.61, QED 0.59
Compound (SMILES): CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H]1C(=O)N1[C@H](C(=O)OCc2ccccc2)[C@H]1C(=O)OCc1ccccc1
InChIKey: XFYWHOCFLQPKMK-PUHABZHSSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain 2 using Z-Phe-Arg-AMC as substrate by fluorometric assay
Measurement: Ki = 43900 nM (pChEMBL 4.360000133514404)
Descriptors: MW 621.73, ALogP 3.98, HBA 8, HBD 1, PSA 131.32, QED 0.23
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(C4=NCCS4)CC3)cc2)c2ccccc2n1
InChIKey: XNQVZVNWVMQCPC-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 533.65, ALogP 3.68, HBA 8, HBD 3, PSA 116.15, QED 0.31
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(C(=O)CC(C)C)CC3)cc2)c2ccccc2n1
InChIKey: NHMWZOLCOOIQJX-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 532.64, ALogP 4.15, HBA 6, HBD 3, PSA 120.86, QED 0.28
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(S(C)(=O)=O)CC3)cc2)c2ccccc2n1
InChIKey: DJBJEUJDVZJUDS-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 526.62, ALogP 2.54, HBA 7, HBD 3, PSA 137.93, QED 0.3
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(C(=O)N(C)C)CC3)cc2)c2ccccc2n1
InChIKey: ZTSCXJSYCOZWKZ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 519.6, ALogP 3.26, HBA 6, HBD 3, PSA 124.1, QED 0.33
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CC[C@H](C(N)=O)C1
InChIKey: LJQYPRWRCBYQIO-LBPRGKRZSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.88, ALogP 3.48, HBA 6, HBD 2, PSA 93.37, QED 0.62
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NN2CC3CCCC3C2)cc1
InChIKey: BOVGTQGAOIONJV-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 323.42, ALogP 1.63, HBA 4, HBD 2, PSA 78.51, QED 0.89
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](c1ccc(OC)cc1)[C@H](CN1C(=O)N(C)C(C)(C)C1=O)C(=O)NO)C(C)(C)C
InChIKey: MWYSQPGMUZLIHV-RCCFBDPRSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Binding affinity to recombinant TACE
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 519.6, ALogP 0.85, HBA 7, HBD 4, PSA 157.38, QED 0.21
Compound (SMILES): COc1ccc([C@@H](C(=O)N2CCCCC2)[C@H](CN2C(=O)N(C)C(C)(C)C2=O)C(=O)NO)cc1
InChIKey: MHYRZRJQEBSULL-ZWKOTPCHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Binding affinity to recombinant TACE
Measurement: Ki = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 460.53, ALogP 1.59, HBA 6, HBD 2, PSA 119.49, QED 0.36
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cn1
InChIKey: DSEQCUGXKCOSSU-MOPGFXCFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 456.55, ALogP 0.76, HBA 6, HBD 5, PSA 161.5, QED 0.2
Compound (SMILES): CC[C@H]([C@@H](c1ccc2cc(OCC(C)(C)C(=O)O)ccc2c1)n1ccnc1)N(C)C
InChIKey: ZCIYBFFBVPVYLH-FGZHOGPDSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 409.53, ALogP 4.46, HBA 5, HBD 1, PSA 67.59, QED 0.57
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)s1
InChIKey: BUGKCANFLDYYKD-SJORKVTESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin by chromogenic assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 461.59, ALogP 1.43, HBA 6, HBD 5, PSA 148.61, QED 0.2
Compound (SMILES): N=C(N)c1coc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)c1
InChIKey: CROZVKXDALXCPS-MSOLQXFVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 445.52, ALogP 0.96, HBA 6, HBD 5, PSA 161.75, QED 0.2
Compound (SMILES): Cc1cc(CNC(=O)[C@@H]2C=CCN2C(=O)C(CC2CCCCC2)NCC(=O)O)sc1C(=N)N
InChIKey: GJKMIUMNDMWVGF-ZVAWYAOSSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 475.62, ALogP 1.74, HBA 6, HBD 5, PSA 148.61, QED 0.2
Compound (SMILES): CCCc1ccc(C(=O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: PBIBEWTURATALQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of human recombinant CYP2C8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 455.64, ALogP 6.25, HBA 3, HBD 1, PSA 40.54, QED 0.37
Compound (SMILES): COCC[C@@H](C(N)=O)N(C)Cc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC
InChIKey: KBHNVEWVXSQNJH-SFHVURJKSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.93, ALogP 3.5, HBA 7, HBD 2, PSA 102.6, QED 0.48
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)[C@@H](CN(C)C)C(N)=O
InChIKey: JHUDBCRALFDNOD-SFHVURJKSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.94, ALogP 3.02, HBA 7, HBD 2, PSA 96.61, QED 0.51
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)C1(C(N)=O)CCN(C)CC1
InChIKey: XRUQVQJWTQESAB-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.98, ALogP 3.56, HBA 7, HBD 2, PSA 96.61, QED 0.53
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)C1(C(N)=O)CCN(C(C)C)CC1
InChIKey: DFMFCXGQTUDQBA-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.03, ALogP 4.33, HBA 7, HBD 2, PSA 96.61, QED 0.46
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)C1(C(N)=O)CN(C)C1
InChIKey: SGSZBDPHZWMJPU-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.93, ALogP 2.78, HBA 7, HBD 2, PSA 96.61, QED 0.56
Compound (SMILES): C=CCc1ccc(C(=O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: SJXXIFKOMSEXRL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 453.63, ALogP 6.03, HBA 3, HBD 1, PSA 40.54, QED 0.3
Compound (SMILES): CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N1[C@H](C(=O)OCc2ccccc2)[C@H]1C(=O)OCc1ccccc1
InChIKey: XFYWHOCFLQPKMK-UNFRKHOWSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain 2 using Z-Phe-Arg-AMC as substrate by fluorometric assay
Measurement: Ki = 28300 nM (pChEMBL 4.550000190734863)
Descriptors: MW 621.73, ALogP 3.98, HBA 8, HBD 1, PSA 131.32, QED 0.23
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(C(=O)N3CCN(c4ccccn4)CC3)cn2)c(F)c1
InChIKey: SRBCVKNPIVACLD-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human BK1 receptor Q295 mutant
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 543.57, ALogP 4.78, HBA 7, HBD 1, PSA 87.66, QED 0.34
Compound (SMILES): N=C(N)c1csc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)n1
InChIKey: OVQWFZKRHDTPOD-ZBFHGGJFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a
Measurement: IC50 = 995 nM (pChEMBL 6)
Descriptors: MW 462.58, ALogP 0.82, HBA 7, HBD 5, PSA 161.5, QED 0.2
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3n[nH]c(-c4ccccc4)c3O)nc2c1
InChIKey: CKSIVONWCYACAP-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human activated factor XI using pyroGlu-Pro-Arg-pNA as substrate by fluorescence based assay
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 318.34, ALogP 2.61, HBA 4, HBD 5, PSA 127.46, QED 0.29
Compound (SMILES): COc1ccc([C@@H](C(=O)N2CCCCC2)[C@H](CO)C(=O)NO)cc1
InChIKey: ZFXFRRPQPVEFAM-LSDHHAIUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Binding affinity to recombinant TACE
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 336.39, ALogP 0.91, HBA 5, HBD 3, PSA 99.1, QED 0.53
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)C1(C(N)=O)CN(C(C)C)C1
InChIKey: VUWJAUDVPQZJHG-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.98, ALogP 3.55, HBA 7, HBD 2, PSA 96.61, QED 0.5
Compound (SMILES): CNC(=O)[C@@H]1CCCCN1C(=O)[C@H](c1ccc(OC)cc1)[C@H](CO)C(=O)NO
InChIKey: COUUBDFXGTZTPW-HRCADAONSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS/interferon gamma-stimulated TNFalpha release from HPBMC
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.44, ALogP 0.02, HBA 6, HBD 4, PSA 128.2, QED 0.38
Compound (SMILES): CC[C@H](C(=O)NO)[C@H](C(=O)N1CCCC[C@H]1C(=O)NC)c1ccc(OC)cc1
InChIKey: ZQORGANDVNQVJF-YESZJQIVSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Binding affinity to recombinant TACE
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 391.47, ALogP 1.44, HBA 5, HBD 3, PSA 107.97, QED 0.48
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(C(=O)N3CCN(c4ccncc4)CC3)cn2)c(F)c1
InChIKey: ZSZRHIVDXIDEAX-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human BK1 receptor Q295 mutant
Measurement: Ki = 5.12 nM (pChEMBL 8.289999961853027)
Descriptors: MW 543.57, ALogP 4.78, HBA 7, HBD 1, PSA 87.66, QED 0.34
Compound (SMILES): Oc1nnc(Cc2ccccc2Cl)c2ccccc12
InChIKey: NXXMGRASOYMKFM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR T877A mutant expressed in human LNCaP cells assessed as inhibition of 10 nM DHT-stimulated cell proliferation after 6 days by WST-8 assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 270.72, ALogP 3.58, HBA 3, HBD 1, PSA 46.01, QED 0.77
Compound (SMILES): CC[C@H](C(=O)NO)[C@H](C(=O)N1CCCC[C@H]1C(=O)NC)c1ccc(Cl)cc1
InChIKey: NRCQPJPKKZDRND-HRCADAONSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Binding affinity to recombinant TACE
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 395.89, ALogP 2.08, HBA 4, HBD 3, PSA 98.74, QED 0.51
Compound (SMILES): Oc1nnc(Cc2ccc(Cl)cc2Cl)c2ccccc12
InChIKey: ZDMWDTNIEOVGRF-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Vasorelaxation of phenylephrine-stimulated Wistar rat aorta contraction
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 305.16, ALogP 4.23, HBA 3, HBD 1, PSA 46.01, QED 0.77
Compound (SMILES): COCCN1CC(C(N)=O)(N(C)Cc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)C1
InChIKey: IKXPVMNZZLUFCI-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.98, ALogP 2.79, HBA 8, HBD 2, PSA 105.84, QED 0.44
Compound (SMILES): O=C(CSc1nnnn1-c1cccc2ccccc12)Nc1ccccc1[N+](=O)[O-]
InChIKey: AOSLCGQGWXABMG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type Reverse Transcriptase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 406.43, ALogP 3.45, HBA 8, HBD 1, PSA 115.84, QED 0.3
Compound (SMILES): N#C[C@@H]1CC[C@H](C#N)N1C(=O)CNC1(CO)CCCC1
InChIKey: VZOVKVCGZDERPK-TXEJJXNPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in cynomolgus monkey plasma
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 276.34, ALogP 0.29, HBA 5, HBD 2, PSA 100.15, QED 0.77
Compound (SMILES): O=C(O)CC1CCCc2c1n(Cc1ccc(Cl)cc1)c1c(F)cc(F)cc21
InChIKey: BRIAEVLTRZHLAS-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity to EP2 receptor
Measurement: Ki > 4600 nM (pChEMBL 5.336999893188477)
Descriptors: MW 389.83, ALogP 5.52, HBA 2, HBD 1, PSA 42.23, QED 0.64
Compound (SMILES): N#C[C@@H]1CC[C@H](C#N)N1C(=O)CNC12CC3CC(CC(C3)C1)C2
InChIKey: RJTYGLCTQWLNAN-MJOOJJJVSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 312.42, ALogP 1.95, HBA 4, HBD 1, PSA 79.92, QED 0.86
Compound (SMILES): COC(=O)C1=C(N2CCCC2)C2c3ccccc3SC12C(=O)OC
InChIKey: WEPFRJIQIIGTEM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y188C mutant in 293T cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.42, ALogP 2.32, HBA 6, HBD 0, PSA 55.84, QED 0.78
Compound (SMILES): Cc1cccc2[nH]c(C(=O)c3cc4cc(O)ccc4[nH]3)cc12
InChIKey: QNNCAUNEIPNZAQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 290.32, ALogP 3.89, HBA 2, HBD 3, PSA 68.88, QED 0.49
Compound (SMILES): Cc1ccc(C#Cc2ccc(S(=O)(=O)C(CCN3C(=O)c4ccccc4C3=O)C(=O)O)cc2)cc1
InChIKey: OIBWGGKYJHWGPB-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 487.53, ALogP 3.31, HBA 5, HBD 1, PSA 108.82, QED 0.42
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](c3ccn(S(C)(=O)=O)c3)C[C@]21C
InChIKey: OJCWLYYKPBFNMR-WFOQEEKOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor stably transfected in CHO cells by [35S]GTP-gamma-S assay
Measurement: ED50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 509.58, ALogP 2.02, HBA 10, HBD 0, PSA 135.04, QED 0.44
Compound (SMILES): CCCc1c(OCCCN(C)c2ccc(C(=O)O)cc2)ccc2c(C(F)(F)F)noc12
InChIKey: PNGBFYGVOOVAIY-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Activity at LXR alpha as beta-lactamase transactivation in CHO cells
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 436.43, ALogP 5.4, HBA 5, HBD 1, PSA 75.8, QED 0.45
Compound (SMILES): CCCc1c(OCCCn2ccc3cc(CC(=O)O)ccc32)ccc2c(C(F)(F)F)noc12
InChIKey: VPVFJCQJGDFRIA-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Activity at LXR beta as beta-lactamase transactivation in CHO cells
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 460.45, ALogP 5.85, HBA 5, HBD 1, PSA 77.49, QED 0.32
Compound (SMILES): CCCc1c(OCCCOc2ccc(CC(=O)O)cc2Cl)ccc2c(C(F)(F)F)noc12
InChIKey: FAYRZYDHLUVKKC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibition of PPAR alpha
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 471.86, ALogP 5.93, HBA 5, HBD 1, PSA 81.79, QED 0.37
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)N4CCN(C(=O)[C@@H](N)CCCN(C)C)CC4)c3Cl)c2n1
InChIKey: FWEDCBJKAGZGPE-SANMLTNESA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 707.72, ALogP 4.13, HBA 8, HBD 2, PSA 138.17, QED 0.29
Compound (SMILES): Nc1cc2cc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)ccc2cn1
InChIKey: OARXLGLBMAHALM-NRFANRHFSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of PKC gamma at 5 uM ATP
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 409.49, ALogP 4.31, HBA 5, HBD 3, PSA 102.84, QED 0.39
Compound (SMILES): CCCc1c(OCCCOc2ccc(CC(=O)O)cc2)ccc2c(C(F)(F)F)noc12
InChIKey: SYPXZIFSIJUYCS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Inhibition of PPAR delta
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 437.41, ALogP 5.27, HBA 5, HBD 1, PSA 81.79, QED 0.44
Compound (SMILES): CCCc1c(OCCCn2cnc3cc(CC(=O)O)ccc32)ccc2c(C(F)(F)F)noc12
InChIKey: GMKDRYOJWQXLTE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Inhibition of PPAR delta
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 461.44, ALogP 5.25, HBA 6, HBD 1, PSA 90.38, QED 0.34
Compound (SMILES): N[C@H](COc1cncc(-c2ccc3cnc(F)cc3c2)c1)Cc1c[nH]c2ccccc12
InChIKey: PQHAJHBMGVFBAP-NRFANRHFSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Antiproliferative activity against mouse FL5.12 cells overexpressing Akt1 by MTT assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 412.47, ALogP 4.87, HBA 4, HBD 2, PSA 76.82, QED 0.39
Compound (SMILES): O=S(=O)(c1ccccc1-c1cccc2cccnc12)N1CCC(CCc2ccc(F)cc2F)CC1
InChIKey: JFAGEIIMBOIGHW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human IKr
Measurement: Ki > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 492.59, ALogP 6.21, HBA 3, HBD 0, PSA 50.27, QED 0.32
Compound (SMILES): O=C(c1ccccc1F)N1CCC(CCc2ccc(F)cc2F)CC1
InChIKey: MYAIOSJLOIUJFU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human IKr
Measurement: Ki > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 347.38, ALogP 4.59, HBA 1, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): CC(=O)c1cc(S(C)(=O)=O)cc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)CC3
InChIKey: YYVOCPXSWUYWAL-OAHLLOKOSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity to EP2 receptor
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 459.95, ALogP 4.45, HBA 5, HBD 1, PSA 93.44, QED 0.55
Compound (SMILES): O=C(c1cccc2cccnc12)N1CCC(CCc2ccc(F)cc2F)CC1
InChIKey: PMBWRYROEYPVBK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human IKr
Measurement: Ki > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 380.44, ALogP 5, HBA 2, HBD 0, PSA 33.2, QED 0.64
Compound (SMILES): N#Cc1c[nH]c2c(C(=O)N3CCN(CCc4ccc(F)cc4F)CC3)cccc12
InChIKey: ZRXBCXGGXCXHCB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human IKr
Measurement: Ki = 1268 nM (pChEMBL 5.900000095367432)
Descriptors: MW 394.43, ALogP 3.32, HBA 3, HBD 1, PSA 63.13, QED 0.74
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CCN(CCc2ccc(F)cc2F)CC1
InChIKey: ARGKYIJYIOPUMA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human IKr
Measurement: Ki = 4869 nM (pChEMBL 5.309999942779541)
Descriptors: MW 384.42, ALogP 2.65, HBA 3, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): CC(O)c1cc(S(C)(=O)=O)cc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)CC3
InChIKey: ACIAOTYWHUSEBZ-AWKYBWMHSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity to EP2 receptor
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 461.97, ALogP 4.3, HBA 5, HBD 2, PSA 96.6, QED 0.57
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CCC(O)(CCc2ccc(F)cc2F)CC1
InChIKey: XWWMSPYJKMBSOT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human IKr
Measurement: Ki > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 399.43, ALogP 3.25, HBA 3, HBD 1, PSA 57.61, QED 0.84
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)N4CCN(C(=O)[C@@H](N)CCCCN(C)C)CC4)c3Cl)c2n1
InChIKey: JGUBUKWSOPEYMS-MHZLTWQESA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 721.75, ALogP 4.52, HBA 8, HBD 2, PSA 138.17, QED 0.25
Compound (SMILES): O=C(c1cc2cc(O)ccc2[nH]1)c1cc2cc(O)ccc2[nH]1
InChIKey: NIMIWWQLOGNYHD-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of DNA synthesis in IL3 dependent FDC-P1 cells expressing wild-type KIT
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 292.29, ALogP 3.29, HBA 3, HBD 4, PSA 89.11, QED 0.43
Compound (SMILES): C[C@H](c1ccc(Cl)cc1N)N1C(=O)c2cc(I)ccc2N(CCN2CCOCC2)C(=O)[C@@H]1c1ccc(Cl)cc1
InChIKey: TXTIZPFXYRRDES-CLYVBNDRSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of p53-Hdm2 interaction by FP assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 679.39, ALogP 5.8, HBA 5, HBD 1, PSA 79.11, QED 0.26
Compound (SMILES): O=C1CC(Nc2ccc(N3CCOCC3)cc2)C(=O)N1Cc1ccccc1
InChIKey: GNMKEYURHSBEDV-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 365.43, ALogP 2.26, HBA 5, HBD 1, PSA 61.88, QED 0.82
Compound (SMILES): Cc1cc(O)nc(SCC(=O)c2ccc(O)c(O)c2)n1
InChIKey: GYSSMOSVLZXNJL-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 292.32, ALogP 1.88, HBA 7, HBD 3, PSA 103.54, QED 0.34
Compound (SMILES): CC(=O)Nc1cccc(N2CCN(CCCCNS(=O)(=O)CC3CCCCC3)CC2)c1
InChIKey: SPWZXWDPAWDKQE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG potassium channel in HEK293 cells by patch clamp assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 450.65, ALogP 3.05, HBA 5, HBD 2, PSA 81.75, QED 0.54
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](c3ccn(S(=O)(=O)c4ccccc4)c3)C[C@]21C
InChIKey: KQLLWKGWZFMFCL-ZZIVESEQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor stably transfected in CHO cells by [35S]GTP-gamma-S assay
Measurement: ED50 = 9160 nM (pChEMBL 5.039999961853027)
Descriptors: MW 571.65, ALogP 3.45, HBA 10, HBD 0, PSA 135.04, QED 0.39
Compound (SMILES): Cc1nc(N)sc1-c1csc(Nc2ccccn2)n1
InChIKey: HCQIWJDOEHFBDB-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 289.39, ALogP 3.3, HBA 7, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): CCOCC1(NCC(=O)N2[C@H](C#N)CC[C@@H]2C#N)CCCC1
InChIKey: LBIUBSWRJSHJDE-OKILXGFUSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 304.39, ALogP 1.33, HBA 5, HBD 1, PSA 89.15, QED 0.8
Compound (SMILES): CCCc1c(OCCCN(CC)c2ccc(CC(=O)O)cc2)ccc2c(C(F)(F)F)noc12
InChIKey: DHBTWYCRACDCDH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Inhibition of PPAR delta
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 464.48, ALogP 5.72, HBA 5, HBD 1, PSA 75.8, QED 0.37
Compound (SMILES): COCC1(NCC(=O)N2[C@H](C#N)CC[C@@H]2C#N)CCCC1
InChIKey: WNRUJDDJBYVIPF-BETUJISGSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 290.37, ALogP 0.94, HBA 5, HBD 1, PSA 89.15, QED 0.81
Compound (SMILES): CCCCOCC1(NCC(=O)N2[C@H](C#N)CC[C@@H]2C#N)CCCC1
InChIKey: MAPHXEDRFCDTJT-IYBDPMFKSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 332.45, ALogP 2.11, HBA 5, HBD 1, PSA 89.15, QED 0.69
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](c3nc(C)no3)C[C@]21C
InChIKey: ZSVADCKXEHDXBE-XOKLNVNFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 448.47, ALogP 2.1, HBA 10, HBD 0, PSA 134.89, QED 0.5
Compound (SMILES): NCc1ccc(CCCNCCNS(=O)(=O)c2ccc3ccccc3c2Cl)cc1
InChIKey: MFKKOBLWAUMGNF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 431.99, ALogP 3.45, HBA 4, HBD 3, PSA 84.22, QED 0.43
Compound (SMILES): O=C(O)C(CCN1C(=O)c2ccccc2C1=O)S(=O)(=O)c1ccc(-c2nc3cc(F)ccc3[nH]2)cc1
InChIKey: LOZYBBRAEOAORI-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 507.5, ALogP 3.28, HBA 6, HBD 2, PSA 137.5, QED 0.37
Compound (SMILES): CC(=O)Nc1cccc(N2CCN(CCCCNS(=O)(=O)CC(C)C)CC2)c1
InChIKey: UKUXMAFSBAOKLA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to D2 receptor by radioligand binding assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 410.58, ALogP 2.12, HBA 5, HBD 2, PSA 81.75, QED 0.58
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)N4CCN(C(=O)C[C@@H](N)CCCN(C)C)CC4)c3Cl)c2n1
InChIKey: BYOMNESVGLGCIF-DEOSSOPVSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 721.75, ALogP 4.52, HBA 8, HBD 2, PSA 138.17, QED 0.26
Compound (SMILES): CCCc1c(OCCCN(C)c2ccc(CC(=O)O)cc2)ccc2c(C(F)(F)F)noc12
InChIKey: FAQHMFAPRWBDDB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Activity at LXR beta as beta-lactamase transactivation in CHO cells
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 450.46, ALogP 5.33, HBA 5, HBD 1, PSA 75.8, QED 0.42
Compound (SMILES): CCCc1c(OCCCNc2ccc(CC(=O)O)cc2)ccc2c(C(F)(F)F)noc12
InChIKey: SUSIJEPKDLCOFC-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Activity at LXR beta as beta-lactamase transactivation in CHO cells
Measurement: EC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 436.43, ALogP 5.31, HBA 5, HBD 2, PSA 84.59, QED 0.42
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CCC(F)(CCc2ccc(F)cc2F)CC1
InChIKey: XCIVCTUFQJGLTK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human IKr
Measurement: Ki > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 401.43, ALogP 4.23, HBA 2, HBD 0, PSA 37.38, QED 0.7
Compound (SMILES): O=C(CN1C(=O)[C@@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)N=C(c2ccccc2)c2ccccc21)N[C@H]1CC(=O)OC1O
InChIKey: OERHYLYOHLZSHW-BBCCDPPWSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain-2 after 10 to 15 min
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 644.99, ALogP 3.91, HBA 8, HBD 3, PSA 146.63, QED 0.33
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](c3ccn(S(=O)(=O)c4ccc(OC)cc4)c3)C[C@]21C
InChIKey: MNHJYBMAGFNVCH-KLKKBBNASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor stably transfected in CHO cells by [35S]GTP-gamma-S assay
Measurement: ED50 = 15190 nM (pChEMBL 4.820000171661377)
Descriptors: MW 601.67, ALogP 3.45, HBA 11, HBD 0, PSA 144.27, QED 0.36