lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)N1CC[C@@H](C1)OCCCCCc1cc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: YXTMRVYVGOSPFS-VOYJSPBMSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepacivirus C
UniProt: K7XJL6
Assay: Inhibition of HCV genotype 1b BK NS3/4A protease A156V mutant expressed in Escherichia coli incubated for 30 mins by time-resolved fluorescence assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 806.98, ALogP 3.35, HBA 10, HBD 3, PSA 185.57, QED 0.33
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)NC1CCCCC1
InChIKey: HEVXIAMRBRLSEJ-VQHVLOKHSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A assessed as inhibition of kyneuramine conversion to 4-hydroxyquinoline after 20 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.33, ALogP 2.88, HBA 3, HBD 1, PSA 47.56, QED 0.86
Compound (SMILES): CC1CCN(C(=O)/C=C/c2ccc3c(c2)OCO3)CC1
InChIKey: BIXTXZXWPUQSJC-HWKANZROSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A assessed as inhibition of kyneuramine conversion to 4-hydroxyquinoline after 20 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.33, ALogP 2.69, HBA 3, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)N1CCCC1
InChIKey: SXFYVDPKNPGHKJ-GQCTYLIASA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A assessed as inhibition of kyneuramine conversion to 4-hydroxyquinoline after 20 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 245.28, ALogP 2.05, HBA 3, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): O=C(c1ccc2c(c1)OCO2)N1CCCCCC1
InChIKey: ABPXISKFLMGPJG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A assessed as inhibition of kyneuramine conversion to 4-hydroxyquinoline after 20 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 247.29, ALogP 2.43, HBA 3, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NC3(C(=O)NCC#N)CCCCC3)cccc12
InChIKey: HAWLJMVIYCHADS-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K using Z-Leu-Arg-AMC as substrate after 10 mins by fluorimetric analysis
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 414.53, ALogP 2.53, HBA 5, HBD 2, PSA 102.3, QED 0.71
Compound (SMILES): CCN(CC)c1ccc2cc(C(=O)NC3(C(=O)NCC#N)CCCCC3)c(=O)oc2c1
InChIKey: LJUZFYTVGWCCKX-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K using Z-Leu-Arg-AMC as substrate after 10 mins by fluorimetric analysis
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 424.5, ALogP 2.71, HBA 6, HBD 2, PSA 115.44, QED 0.52
Compound (SMILES): CCN(CC)c1ccc2cc(C(=O)NC3(C(=O)N(C)N(C)C#N)CCCCC3)c(=O)oc2c1
InChIKey: DAQZLXYFNHPPBP-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K using Z-Leu-Arg-AMC as substrate after 80 mins by fluorimetric analysis
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 453.54, ALogP 2.86, HBA 7, HBD 1, PSA 109.89, QED 0.3
Compound (SMILES): COCCCn1ccc2cc(-c3cc(-c4ccccc4)cc(=O)n3O)cnc21
InChIKey: MIWLVFZOCHMICD-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of human GLO1
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 375.43, ALogP 3.81, HBA 6, HBD 1, PSA 69.28, QED 0.41
Compound (SMILES): CCc1cc(-c2ccc(C)o2)n(-c2ccc3c(c2)nc(-c2cc(C(=O)O)ccc2O)n3Cc2ccc(OC)c(O)c2)n1
InChIKey: GWMXQQVRRSFOFF-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of HIV1 capsid protein assembly using 5'-fluorescein-labeled (TG)25 oligonucleotide after 2 hrs by fluorometry-based capsid disassembly assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 564.6, ALogP 6.19, HBA 9, HBD 3, PSA 135.77, QED 0.2
Compound (SMILES): CCc1cc(-c2ccc(C)o2)n(-c2ccc3c(c2)nc(-c2ccccc2O)n3Cc2ccc(=O)[nH]c2)n1
InChIKey: HXRJJGLHNMSADA-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of HIV1 capsid protein assembly using 5'-fluorescein-labeled (TG)25 oligonucleotide after 2 hrs by fluorometry-based capsid disassembly assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 491.55, ALogP 5.46, HBA 7, HBD 2, PSA 101.87, QED 0.32
Compound (SMILES): CCc1cc(-c2ccc(C)o2)n(-c2ccc3c(c2)nc(-c2cc(C(=O)O)ccc2O)n3Cc2ccc(=O)[nH]c2)n1
InChIKey: URCIOERTSWRWBE-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of HIV1 capsid protein assembly using 5'-fluorescein-labeled (TG)25 oligonucleotide after 2 hrs by fluorometry-based capsid disassembly assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 535.56, ALogP 5.16, HBA 8, HBD 3, PSA 139.17, QED 0.26
Compound (SMILES): CCc1cc(-c2ccc(C)o2)n(-c2ccc3c(c2)nc(-c2cc(C(=O)N(C)C)ccc2O)n3Cc2ccc(=O)[nH]c2)n1
InChIKey: TZRCBBDWUWZJLJ-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of HIV1 capsid protein assembly using 5'-fluorescein-labeled (TG)25 oligonucleotide after 2 hrs by fluorometry-based capsid disassembly assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 562.63, ALogP 5.16, HBA 8, HBD 2, PSA 122.18, QED 0.28
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H]1CNC[C@H](N2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1)c1ccccc1.O=C(O)/C=C/C(=O)O
InChIKey: RLTRHXLSYYFZQH-XERDAYCXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys(DABCYL)-Arg as substrate incubated for 10 mins prior to substrate addition measured after 90 mins by fluorimetric analysis
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 511.11, ALogP 4.65, HBA 4, HBD 2, PSA 64.68, QED 0.57
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H]1CNC[C@H](N2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1)C(O)C(C)C.O=C(O)/C=C/C(=O)O
InChIKey: IIMAXKTVRBGIQC-BZELSPTLSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma after 60 mins by competitive radioimmunoassay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 507.12, ALogP 3.29, HBA 5, HBD 3, PSA 84.91, QED 0.5
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)c1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: AYCCDRRQDKILDD-QZTJIDSGSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [3H]FFRF-NH2 from human flag-tagged NPFF1 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 424.51, ALogP 0.26, HBA 4, HBD 6, PSA 163.19, QED 0.17
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@]4(CC[C@@]5(O)[C@@H](C2)N(Cc2ccccc2)CC[C@]315)O[C@@H]1CO[C@@H]2CO[C@H]4N21
InChIKey: FUKHSZJGIUNDPB-BYCWXLJDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 490.56, ALogP 1.86, HBA 8, HBD 2, PSA 83.86, QED 0.66
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@]4(CC[C@@]5(O)[C@@H](C2)N(Cc2ccccc2)CC[C@]315)O[C@H]1CO[C@H]2CO[C@@H]4N21
InChIKey: FUKHSZJGIUNDPB-LEFZEYBWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 490.56, ALogP 1.86, HBA 8, HBD 2, PSA 83.86, QED 0.66
Compound (SMILES): CC1(C)O[C@H]2N3[C@@H]1O[C@]1(CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5Cc4ccccc4)[C@H]1O7)[C@H]3OC2(C)C
InChIKey: XQCFLBQQSWNZRE-IVNFQQFMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 546.66, ALogP 3.41, HBA 8, HBD 2, PSA 83.86, QED 0.59
Compound (SMILES): CC1(C)O[C@@H]2N3[C@H]1O[C@]1(CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5Cc4ccccc4)[C@H]1O7)[C@@H]3OC2(C)C
InChIKey: XQCFLBQQSWNZRE-DYGSONBPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 546.66, ALogP 3.41, HBA 8, HBD 2, PSA 83.86, QED 0.59
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@]4(CC[C@@]5(O)[C@@H](C2)N(CC2CC2)CC[C@]315)O[C@@H]1CO[C@@H]2CO[C@H]4N21
InChIKey: RLOWKBDVAAZKDU-BNELJYNGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 3.86 nM (pChEMBL 8.40999984741211)
Descriptors: MW 454.52, ALogP 1.07, HBA 8, HBD 2, PSA 83.86, QED 0.69
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@]4(CC[C@@]5(O)[C@@H](C2)N(CC2CC2)CC[C@]315)O[C@H]1CO[C@H]2CO[C@@H]4N21
InChIKey: RLOWKBDVAAZKDU-VHEHZTHKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 6.85 nM (pChEMBL 8.15999984741211)
Descriptors: MW 454.52, ALogP 1.07, HBA 8, HBD 2, PSA 83.86, QED 0.69
Compound (SMILES): CC1(C)O[C@H]2N3[C@@H]1O[C@]1(CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]1O7)[C@H]3OC2(C)C
InChIKey: VJGIRYDSNADFMS-AKTFNXMJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 2.14 nM (pChEMBL 8.670000076293945)
Descriptors: MW 510.63, ALogP 2.62, HBA 8, HBD 2, PSA 83.86, QED 0.63
Compound (SMILES): CC1(C)O[C@@H]2N3[C@H]1O[C@]1(CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]1O7)[C@@H]3OC2(C)C
InChIKey: VJGIRYDSNADFMS-XAMIVDPDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 5.35 nM (pChEMBL 8.270000457763672)
Descriptors: MW 510.63, ALogP 2.62, HBA 8, HBD 2, PSA 83.86, QED 0.63
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@]2(CC[C@@]3(O)[C@H]1C5)O[C@@H]1CO[C@@H]3CO[C@H]2N31
InChIKey: DQEHLNVSKKYQIF-DBODFUHTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 2.34 nM (pChEMBL 8.630000114440918)
Descriptors: MW 414.46, ALogP 0.29, HBA 8, HBD 2, PSA 83.86, QED 0.63
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@]2(CC[C@@]3(O)[C@H]1C5)O[C@H]1CO[C@H]3CO[C@@H]2N31
InChIKey: DQEHLNVSKKYQIF-HZQBMTOGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 2.38 nM (pChEMBL 8.619999885559082)
Descriptors: MW 414.46, ALogP 0.29, HBA 8, HBD 2, PSA 83.86, QED 0.63
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@]2(CC[C@@]3(O)[C@H]1C5)O[C@H]1N3[C@H](OC1(C)C)C(C)(C)O[C@@H]32
InChIKey: QTQGYSVCGUESKY-LRVQYYJASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 470.57, ALogP 1.84, HBA 8, HBD 2, PSA 83.86, QED 0.59
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@]2(CC[C@@]3(O)[C@H]1C5)O[C@@H]1N3[C@@H](OC1(C)C)C(C)(C)O[C@H]32
InChIKey: QTQGYSVCGUESKY-LSJMZEFISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 2.67 nM (pChEMBL 8.569999694824219)
Descriptors: MW 470.57, ALogP 1.84, HBA 8, HBD 2, PSA 83.86, QED 0.59
Compound (SMILES): CC(C)CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@]2(CC[C@@]3(O)[C@H]1C5)O[C@@H]1CO[C@@H]3CO[C@H]2N31
InChIKey: NDYZBYCZTNYAOT-BNELJYNGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 79.1 nM (pChEMBL 7.099999904632568)
Descriptors: MW 456.54, ALogP 1.31, HBA 8, HBD 2, PSA 83.86, QED 0.69
Compound (SMILES): CC(C)CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@]2(CC[C@@]3(O)[C@H]1C5)O[C@H]1CO[C@H]3CO[C@@H]2N31
InChIKey: NDYZBYCZTNYAOT-VHEHZTHKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 848 nM (pChEMBL 6.070000171661377)
Descriptors: MW 456.54, ALogP 1.31, HBA 8, HBD 2, PSA 83.86, QED 0.69
Compound (SMILES): CC(C)CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@]2(CC[C@@]3(O)[C@H]1C5)O[C@H]1N3[C@H](OC1(C)C)C(C)(C)O[C@@H]32
InChIKey: WNRVWAVTBCCYGL-AKTFNXMJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 512.65, ALogP 2.87, HBA 8, HBD 2, PSA 83.86, QED 0.63
Compound (SMILES): CC(C)CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@]2(CC[C@@]3(O)[C@H]1C5)O[C@@H]1N3[C@@H](OC1(C)C)C(C)(C)O[C@H]32
InChIKey: WNRVWAVTBCCYGL-XAMIVDPDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 512.65, ALogP 2.87, HBA 8, HBD 2, PSA 83.86, QED 0.63
Compound (SMILES): O=c1[nH]c(=O)c(Cc2ccccc2)c([C@H]2CC[C@H](c3ccccc3)CC2)[nH]1
InChIKey: VHLMQIRJBBXPBJ-WGSAOQKQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant glucocorticoid receptor expressed in baculovirus after 18 hrs by scintillation counting analysis
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 360.46, ALogP 4.1, HBA 2, HBD 2, PSA 65.72, QED 0.74
Compound (SMILES): Cc1cccc(Cc2c(=O)[nH]c(=O)[nH]c2[C@H]2CC[C@@H](c3ccccc3)CC2)c1
InChIKey: ZSYRLTIXIDZION-BGYRXZFFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant glucocorticoid receptor expressed in baculovirus after 18 hrs by scintillation counting analysis
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 374.48, ALogP 4.4, HBA 2, HBD 2, PSA 65.72, QED 0.71
Compound (SMILES): CCc1ccccc1Cc1c(=O)[nH]c(=O)[nH]c1[C@H]1CC[C@@H](c2ccccc2)CC1
InChIKey: XGZGZXCJJBENKK-BGYRXZFFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant glucocorticoid receptor expressed in baculovirus after 18 hrs by scintillation counting analysis
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 388.51, ALogP 4.66, HBA 2, HBD 2, PSA 65.72, QED 0.67
Compound (SMILES): O=c1[nH]c(=O)c(Cc2ccccc2Cl)c([C@H]2CC[C@@H](c3ccccc3)CC2)[nH]1
InChIKey: ZSNKKDSKVQXBTH-CALCHBBNSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant glucocorticoid receptor expressed in baculovirus after 18 hrs by scintillation counting analysis
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 394.9, ALogP 4.75, HBA 2, HBD 2, PSA 65.72, QED 0.67
Compound (SMILES): O=c1[nH]c(=O)c(Cc2cccc(C(F)(F)F)c2)c([C@H]2CC[C@@H](c3ccccc3)CC2)[nH]1
InChIKey: GVVUZBSCYAVFTI-HDICACEKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant glucocorticoid receptor expressed in baculovirus after 18 hrs by scintillation counting analysis
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 428.45, ALogP 5.11, HBA 2, HBD 2, PSA 65.72, QED 0.61
Compound (SMILES): COc1ccccc1Cc1c(=O)[nH]c(=O)[nH]c1[C@H]1CC[C@@H](c2ccccc2)CC1
InChIKey: NDLLRHKTGJQNKH-HDICACEKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant glucocorticoid receptor expressed in baculovirus after 18 hrs by scintillation counting analysis
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 390.48, ALogP 4.1, HBA 3, HBD 2, PSA 74.95, QED 0.69
Compound (SMILES): O=c1[nH]c(=O)c(Cc2cc(Cl)ccc2Cl)c([C@H]2CC[C@@H](c3ccccc3)CC2)[nH]1
InChIKey: KFZYMBGEXOMVGX-IYBDPMFKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant glucocorticoid receptor expressed in baculovirus after 18 hrs by scintillation counting analysis
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 429.35, ALogP 5.4, HBA 2, HBD 2, PSA 65.72, QED 0.58
Compound (SMILES): O=c1[nH]c(=O)c(Cc2cccc(Cl)c2Cl)c([C@H]2CC[C@@H](c3ccccc3)CC2)[nH]1
InChIKey: WMDYKLMOCCOUEL-IYBDPMFKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant glucocorticoid receptor expressed in baculovirus after 18 hrs by scintillation counting analysis
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 429.35, ALogP 5.4, HBA 2, HBD 2, PSA 65.72, QED 0.58
Compound (SMILES): O=c1[nH]c(=O)c(Cc2ccc(Cl)cc2Cl)c([C@H]2CC[C@@H](c3ccccc3)CC2)[nH]1
InChIKey: XKNKJFGPZIVCTA-IYBDPMFKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant glucocorticoid receptor expressed in baculovirus after 18 hrs by scintillation counting analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 429.35, ALogP 5.4, HBA 2, HBD 2, PSA 65.72, QED 0.58
Compound (SMILES): O=c1[nH]c(=O)c(Cc2c(Cl)cccc2Cl)c([C@H]2CC[C@@H](c3ccccc3)CC2)[nH]1
InChIKey: KWDMWGYWFPWYRS-IYBDPMFKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant glucocorticoid receptor expressed in baculovirus after 18 hrs by scintillation counting analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 429.35, ALogP 5.4, HBA 2, HBD 2, PSA 65.72, QED 0.58
Compound (SMILES): O=c1[nH]c(=O)c(Cc2ccccn2)c([C@H]2CC[C@@H](c3ccccc3)CC2)[nH]1
InChIKey: YNQFDXCTDZXURX-CALCHBBNSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant glucocorticoid receptor expressed in baculovirus after 18 hrs by scintillation counting analysis
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 361.45, ALogP 3.49, HBA 3, HBD 2, PSA 78.61, QED 0.75
Compound (SMILES): O=c1[nH]c(=O)c(Cc2ncccn2)c([C@H]2CC[C@@H](c3ccccc3)CC2)[nH]1
InChIKey: FHWVHJREWMBQJT-IYBDPMFKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant glucocorticoid receptor expressed in baculovirus after 18 hrs by scintillation counting analysis
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 362.43, ALogP 2.89, HBA 4, HBD 2, PSA 91.5, QED 0.75
Compound (SMILES): O=c1[nH]c(=O)c(Cc2ncccc2Cl)c([C@H]2CC[C@@H](c3ccccc3)CC2)[nH]1
InChIKey: RIWSMIONNFIVIX-IYBDPMFKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant glucocorticoid receptor expressed in baculovirus after 18 hrs by scintillation counting analysis
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 395.89, ALogP 4.14, HBA 3, HBD 2, PSA 78.61, QED 0.7
Compound (SMILES): Cc1cc(Cc2c(=O)[nH]c(=O)[nH]c2[C@H]2CC[C@@H](c3ccccc3)CC2)ccn1
InChIKey: ACGVXAZOLSDQOO-KDURUIRLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant glucocorticoid receptor expressed in baculovirus after 18 hrs by scintillation counting analysis
Measurement: Ki > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 375.47, ALogP 3.8, HBA 3, HBD 2, PSA 78.61, QED 0.73
Compound (SMILES): O=c1[nH]c(=O)c(Cc2nccs2)c([C@H]2CC[C@@H](c3ccccc3)CC2)[nH]1
InChIKey: BQKFLGKVHUYRPC-GASCZTMLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant glucocorticoid receptor expressed in baculovirus after 18 hrs by scintillation counting analysis
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 367.47, ALogP 3.55, HBA 4, HBD 2, PSA 78.61, QED 0.74
Compound (SMILES): Cc1csc(Cc2c(=O)[nH]c(=O)[nH]c2[C@H]2CC[C@@H](c3ccccc3)CC2)n1
InChIKey: KYDGSZNIXAKEED-IYBDPMFKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant glucocorticoid receptor expressed in baculovirus after 18 hrs by scintillation counting analysis
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 381.5, ALogP 3.86, HBA 4, HBD 2, PSA 78.61, QED 0.72
Compound (SMILES): Cn1nccc1Cc1c(=O)[nH]c(=O)[nH]c1[C@H]1CC[C@@H](c2ccccc2)CC1
InChIKey: LGJYZUJRVPSIER-IYBDPMFKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant glucocorticoid receptor expressed in baculovirus after 18 hrs by scintillation counting analysis
Measurement: Ki > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 364.45, ALogP 2.83, HBA 4, HBD 2, PSA 83.54, QED 0.75
Compound (SMILES): Cc1cccc(Cc2c(=O)[nH]c(=O)[nH]c2[C@H]2CC[C@@H](c3ccccc3)CC2)n1
InChIKey: BWSXTKUBVPLPRK-HDICACEKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant glucocorticoid receptor expressed in baculovirus after 18 hrs by scintillation counting analysis
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 375.47, ALogP 3.8, HBA 3, HBD 2, PSA 78.61, QED 0.73
Compound (SMILES): O=c1[nH]c(=O)c(Cc2cccc(C(F)(F)F)n2)c([C@H]2CC[C@@H](c3ccccc3)CC2)[nH]1
InChIKey: PRHJSEQMUSWYNO-IYBDPMFKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant glucocorticoid receptor expressed in baculovirus after 18 hrs by scintillation counting analysis
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 429.44, ALogP 4.51, HBA 3, HBD 2, PSA 78.61, QED 0.64
Compound (SMILES): Cc1ccnc(Cc2c(=O)[nH]c(=O)[nH]c2[C@H]2CC[C@@H](c3ccccc3)CC2)c1
InChIKey: ZSZHVQVCDQTXLM-HDICACEKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant glucocorticoid receptor expressed in baculovirus after 18 hrs by scintillation counting analysis
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 375.47, ALogP 3.8, HBA 3, HBD 2, PSA 78.61, QED 0.73
Compound (SMILES): Cn1c(=O)[nH]c([C@H]2CC[C@@H](c3ccccc3)CC2)c(Cc2ccccc2)c1=O
InChIKey: RZWVLFBRJYIAKV-BGYRXZFFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant glucocorticoid receptor expressed in baculovirus after 18 hrs by scintillation counting analysis
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 374.48, ALogP 4.11, HBA 3, HBD 1, PSA 54.86, QED 0.75
Compound (SMILES): Cc1cccc(Cc2c(=O)n(C)c(=O)[nH]c2[C@H]2CC[C@@H](c3ccccc3)CC2)c1
InChIKey: KKAWLDJLZJOYAH-OYRHEFFESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant glucocorticoid receptor expressed in baculovirus after 18 hrs by scintillation counting analysis
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 388.51, ALogP 4.41, HBA 3, HBD 1, PSA 54.86, QED 0.72
Compound (SMILES): Cc1cccc(Cc2c(=O)n(CCN(C)C)c(=O)[nH]c2[C@H]2CC[C@@H](c3ccccc3)CC2)c1
InChIKey: QPXOMJKCKNKRPA-PSWAGMNNSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant glucocorticoid receptor expressed in baculovirus after 18 hrs by scintillation counting analysis
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 445.61, ALogP 4.44, HBA 4, HBD 1, PSA 58.1, QED 0.58
Compound (SMILES): Cn1c(=O)[nH]c([C@H]2CC[C@@H](c3ccccc3)CC2)c(Cc2cccc(C(F)(F)F)c2)c1=O
InChIKey: PFWVIVAJYRHYOY-KDURUIRLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant glucocorticoid receptor expressed in baculovirus after 18 hrs by scintillation counting analysis
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 442.48, ALogP 5.12, HBA 3, HBD 1, PSA 54.86, QED 0.61
Compound (SMILES): O=c1[nH]c([C@H]2CC[C@@H](c3ccccc3)CC2)c(Cc2cccc(C(F)(F)F)c2)c(=O)n1CCO
InChIKey: UPMSVRVKFZUGNY-BGYRXZFFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant glucocorticoid receptor expressed in baculovirus after 18 hrs by scintillation counting analysis
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 472.51, ALogP 4.58, HBA 4, HBD 2, PSA 75.09, QED 0.55
Compound (SMILES): COc1ccc(CCN(CCC(=O)NO)S(=O)(=O)c2ccc(NC(=O)NCc3ccccc3)cc2)cc1
InChIKey: RTOXIYMJLZFAIX-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of para-amino phenylmercuric acetate-activated MMP1 using Mca-P-L-G-L-Dap(Dnp)-A-R-NH2 as substrate after 1 hr by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 526.62, ALogP 3.15, HBA 6, HBD 4, PSA 137.07, QED 0.21
Compound (SMILES): COC(=O)c1c(Cc2ccc(S(C)(=O)=O)cc2)c(=O)c2ccc(C(F)(F)F)nc2n1-c1ccccc1
InChIKey: CGUOXTCHDHXWRO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 alpha1 using GST-tagged ATF2 as substrate and [gamma33P]ATP incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 516.5, ALogP 4.19, HBA 7, HBD 0, PSA 95.33, QED 0.37
Compound (SMILES): COC(=O)c1c(Cc2ccc(C(=O)NCCO)cc2)c(=O)c2ccc(C(F)(F)F)nc2n1-c1ccccc1
InChIKey: YMIHNRVATUXFGL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 alpha1 using GST-tagged ATF2 as substrate and [gamma33P]ATP incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 525.48, ALogP 3.5, HBA 7, HBD 2, PSA 110.52, QED 0.36
Compound (SMILES): COC(=O)c1c(CN2CCN(S(C)(=O)=O)CC2)c(=O)c2ccc(F)cc2n1-c1ccccc1
InChIKey: CYWPFAFZKKJPFQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 alpha1 using GST-tagged ATF2 as substrate and [gamma33P]ATP incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 473.53, ALogP 1.99, HBA 7, HBD 0, PSA 88.92, QED 0.53
Compound (SMILES): COC(=O)c1c(CN2CCC(S(C)(=O)=O)CC2)c(=O)c2ccc(F)cc2n1-c1ccccc1
InChIKey: GHLDPDGLXQCUNO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 alpha1 using GST-tagged ATF2 as substrate and [gamma33P]ATP incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 472.54, ALogP 2.93, HBA 7, HBD 0, PSA 85.68, QED 0.53
Compound (SMILES): COC(=O)c1c(CN2CCOCC2)c(=O)c2ccc(F)cc2n1-c1ccccc1
InChIKey: DODXRPDCYJJXKJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 alpha1 using GST-tagged ATF2 as substrate and [gamma33P]ATP incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 396.42, ALogP 2.75, HBA 6, HBD 0, PSA 60.77, QED 0.63
Compound (SMILES): COC(=O)c1c(CN2CC[C@@H](S(C)(=O)=O)C2)c(=O)c2ccc(F)cc2n1-c1ccccc1
InChIKey: QRCYLXLFEDYBSA-QGZVFWFLSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 alpha1 using GST-tagged ATF2 as substrate and [gamma33P]ATP incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 458.51, ALogP 2.54, HBA 7, HBD 0, PSA 85.68, QED 0.55
Compound (SMILES): COC(=O)c1c(CN2CC[C@H](S(C)(=O)=O)C2)c(=O)c2ccc(F)cc2n1-c1ccccc1
InChIKey: QRCYLXLFEDYBSA-KRWDZBQOSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 alpha1 using GST-tagged ATF2 as substrate and [gamma33P]ATP incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 458.51, ALogP 2.54, HBA 7, HBD 0, PSA 85.68, QED 0.55
Compound (SMILES): CCn1c(=O)c2ccccc2n(-c2ccccc2)c1=O
InChIKey: KUEBNKDZYUCHEK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 alpha1 using GST-tagged ATF2 as substrate and [gamma33P]ATP incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 266.3, ALogP 2.17, HBA 4, HBD 0, PSA 44, QED 0.71
Compound (SMILES): O=c1c2ccccc2n(-c2ccccc2)c(=O)n1Cc1ccccc1
InChIKey: GNAKZVQSCPKLQB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 alpha1 using GST-tagged ATF2 as substrate and [gamma33P]ATP incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 328.37, ALogP 3.2, HBA 4, HBD 0, PSA 44, QED 0.58
Compound (SMILES): O=c1c2ccc(Cl)cc2n(-c2ccccc2)c(=O)n1Cc1ccccc1
InChIKey: CCFFGSPBTHQDMH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 alpha1 using GST-tagged ATF2 as substrate and [gamma33P]ATP incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 362.82, ALogP 3.85, HBA 4, HBD 0, PSA 44, QED 0.56
Compound (SMILES): COC(=O)c1c(Cc2ccccc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIKey: PSHKZCQQNWMMBK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 alpha1 using GST-tagged ATF2 as substrate and [gamma33P]ATP incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 403.87, ALogP 5.02, HBA 4, HBD 0, PSA 48.3, QED 0.45
Compound (SMILES): CNS(=O)(=O)c1ccc(Cc2c(C(=O)OC)n(-c3ccccc3)c3cc(Cl)ccc3c2=O)cc1
InChIKey: QHGCJZAERWMAPE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 alpha1 using GST-tagged ATF2 as substrate and [gamma33P]ATP incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 496.97, ALogP 3.93, HBA 6, HBD 1, PSA 94.47, QED 0.41
Compound (SMILES): CCNC(=O)c1ccc(Cc2c(C(=O)OC)n(-c3ccccc3)c3cc(Cl)ccc3c2=O)cc1
InChIKey: CBSFDSPVUSGETR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 alpha1 using GST-tagged ATF2 as substrate and [gamma33P]ATP incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 474.94, ALogP 4.77, HBA 5, HBD 1, PSA 77.4, QED 0.41
Compound (SMILES): COC(=O)c1c(Cc2ccc(S(=O)(=O)N3CCNCC3)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIKey: STJJPAKEFZQZGB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 alpha1 using GST-tagged ATF2 as substrate and [gamma33P]ATP incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 552.05, ALogP 3.62, HBA 7, HBD 1, PSA 97.71, QED 0.37
Compound (SMILES): COC(=O)c1c(Cc2ccc(S(=O)(=O)N3CCNCC3)cc2)c(=O)c2ccc(F)cc2n1-c1ccccc1
InChIKey: RXFQQWFTSGTXMV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 alpha1 using GST-tagged ATF2 as substrate and [gamma33P]ATP incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 535.6, ALogP 3.1, HBA 7, HBD 1, PSA 97.71, QED 0.38
Compound (SMILES): COC(=O)c1c(Cc2ccc(S(=O)(=O)N3CCC(O)CC3)cc2)c(=O)c2ccc(F)cc2n1-c1ccccc1
InChIKey: BBJVUPIDQPSQJP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 alpha1 using GST-tagged ATF2 as substrate and [gamma33P]ATP incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 550.61, ALogP 3.65, HBA 7, HBD 1, PSA 105.91, QED 0.37
Compound (SMILES): COC(=O)c1c(Cc2ccc(S(=O)(=O)CCO)cc2)c(=O)c2ccc(F)cc2n1-c1ccccc1
InChIKey: RWVFVOHUWIBKDI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 alpha1 using GST-tagged ATF2 as substrate and [gamma33P]ATP incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 495.53, ALogP 3.27, HBA 7, HBD 1, PSA 102.67, QED 0.4
Compound (SMILES): COC(=O)c1c(Cc2ccc(C(=O)NCCO)cc2)c(=O)c2ccc(C)nc2n1-c1ccccc1
InChIKey: AIPARAKSAHWEMY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 alpha1 using GST-tagged ATF2 as substrate and [gamma33P]ATP incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 471.51, ALogP 2.79, HBA 7, HBD 2, PSA 110.52, QED 0.4
Compound (SMILES): COC(=O)c1c(Cc2ccc(S(=O)(=O)N3CCNCC3)cc2)c(=O)c2ccc(C)nc2n1-c1ccccc1
InChIKey: NIHQLDJHBMNLCZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 alpha1 using GST-tagged ATF2 as substrate and [gamma33P]ATP incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 532.62, ALogP 2.67, HBA 8, HBD 1, PSA 110.6, QED 0.38
Compound (SMILES): CCNC(=O)c1ccc(Cc2c(C(=O)OC)n(-c3ccccc3)c3nc(C)ccc3c2=O)cc1
InChIKey: HQZRYALYTLZTPR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 alpha1 using GST-tagged ATF2 as substrate and [gamma33P]ATP incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 455.51, ALogP 3.82, HBA 6, HBD 1, PSA 90.29, QED 0.45
Compound (SMILES): O=C1O/C(=C\c2ccc(O)c(Br)c2)C(c2ccc(O)c(Br)c2)=C1C(=O)c1cc(Br)c(O)c(Br)c1
InChIKey: KKSJLDNZJFUGNY-SWNXQHNESA-N
Target: Isocitrate lyase (SINGLE PROTEIN), Candida albicans
UniProt: Q9P8Q7
Assay: Inhibition of Candida albicans ICL assessed as reduction in glyoxylate phenylhydrazone formation using M threo-DL(+)isocitrate as substrate incubated for 30 mins by spectrophotometric method
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 715.97, ALogP 7.09, HBA 6, HBD 3, PSA 104.06, QED 0.15
Compound (SMILES): O=C1O/C(=C\c2ccc(O)c(Br)c2)C(c2cc(Br)c(O)c(Br)c2)=C1C(=O)c1cc(Br)c(O)c(Br)c1
InChIKey: KCCCPXKQCGHGDT-LMXLVEHLSA-N
Target: Isocitrate lyase (SINGLE PROTEIN), Candida albicans
UniProt: Q9P8Q7
Assay: Inhibition of Candida albicans ICL assessed as reduction in glyoxylate phenylhydrazone formation using M threo-DL(+)isocitrate as substrate incubated for 30 mins by spectrophotometric method
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 794.87, ALogP 7.85, HBA 6, HBD 3, PSA 104.06, QED 0.14
Compound (SMILES): O=C1O/C(=C\c2cc(Br)c(O)c(Br)c2)C(c2ccc(O)c(Br)c2)=C1C(=O)c1cc(Br)c(O)c(Br)c1
InChIKey: YKAGAUKZQSESET-DVZOWYKESA-N
Target: Isocitrate lyase (SINGLE PROTEIN), Candida albicans
UniProt: Q9P8Q7
Assay: Inhibition of Candida albicans ICL assessed as reduction in glyoxylate phenylhydrazone formation using M threo-DL(+)isocitrate as substrate incubated for 30 mins by spectrophotometric method
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 794.87, ALogP 7.85, HBA 6, HBD 3, PSA 104.06, QED 0.14
Compound (SMILES): COC(=O)C1=C(c2cc(Br)c(O)c(Br)c2)C(=O)OC1=C(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1
InChIKey: BREHBFOCEMKNAS-UHFFFAOYSA-N
Target: Isocitrate lyase (SINGLE PROTEIN), Candida albicans
UniProt: Q9P8Q7
Assay: Inhibition of Candida albicans ATCC 10231 isocitrate lyase by spectrophotometric analysis
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 903.79, ALogP 8.32, HBA 7, HBD 3, PSA 113.29, QED 0.23
Compound (SMILES): N#Cc1ccc([C@]2(O)CC[C@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1
InChIKey: WMRILXQRQQISOP-SAIGFBBZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP-1 from CCR2 in human THP-1 cells after 2 hrs by microplate scintillation and luminescence counter analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 501.51, ALogP 2.33, HBA 6, HBD 3, PSA 118.35, QED 0.56
Compound (SMILES): Cc1ccc([C@]2(O)CC[C@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1
InChIKey: OBNKFNGNJOPUNY-SAIGFBBZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against CCR2 in human THP-1 cells assessed as inhibition of MCP-1 induced chemotaxis after 3 hrs
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 490.53, ALogP 2.77, HBA 5, HBD 3, PSA 94.56, QED 0.58
Compound (SMILES): COc1ccc([C@]2(O)CC[C@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1
InChIKey: FVPWVSLYNHVZAW-LSNLESRRSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against CCR2 in human THP-1 cells assessed as inhibition of MCP-1 induced chemotaxis after 3 hrs
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 506.53, ALogP 2.47, HBA 6, HBD 3, PSA 103.79, QED 0.53
Compound (SMILES): CN(C)c1ccc([C@]2(O)CC[C@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1
InChIKey: ORTDTBDMKNAQPI-OKDASEJXSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP-1 from CCR2 in human THP-1 cells after 2 hrs by microplate scintillation and luminescence counter analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 519.57, ALogP 2.53, HBA 6, HBD 3, PSA 97.8, QED 0.52
Compound (SMILES): COc1ncc([C@]2(O)CC[C@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cc1C
InChIKey: YCUKJXACAKDNPS-OKDASEJXSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP-1 from CCR2 in human THP-1 cells after 2 hrs by microplate scintillation and luminescence counter analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 520.55, ALogP 2.78, HBA 6, HBD 3, PSA 103.79, QED 0.52
Compound (SMILES): COc1cccc([C@]2(O)CC[C@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)n1
InChIKey: SFSKODMHXYJDPS-OGAOHHHESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP-1 from CCR2 in human THP-1 cells after 2 hrs by microplate scintillation and luminescence counter analysis
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 506.53, ALogP 2.47, HBA 6, HBD 3, PSA 103.79, QED 0.53
Compound (SMILES): COc1ccc([C@]2(O)CC[C@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)nc1
InChIKey: GCKAJCCYIMOAPM-OGAOHHHESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP-1 from CCR2 in human THP-1 cells after 2 hrs by microplate scintillation and luminescence counter analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 506.53, ALogP 2.47, HBA 6, HBD 3, PSA 103.79, QED 0.53
Compound (SMILES): CCOc1ccc([C@]2(O)CC[C@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1
InChIKey: KJISMMFJJNLRBV-OKDASEJXSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against CCR2 in human THP-1 cells assessed as inhibition of MCP-1 induced chemotaxis after 3 hrs
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 520.55, ALogP 2.86, HBA 6, HBD 3, PSA 103.79, QED 0.49
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@@](O)(c3ccc(OCC(F)(F)F)nc3)CC2)C1
InChIKey: PUBORNZQLOKYKZ-LSNLESRRSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against CCR2 in human THP-1 cells assessed as inhibition of MCP-1 induced chemotaxis after 3 hrs
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 574.52, ALogP 3.4, HBA 6, HBD 3, PSA 103.79, QED 0.42
Compound (SMILES): CC(C)Oc1ccc([C@]2(O)CC[C@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1
InChIKey: UJROOJDBGFVVCM-PGWJBFNOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against CCR2 in human THP-1 cells assessed as inhibition of MCP-1 induced chemotaxis after 3 hrs
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 534.58, ALogP 3.25, HBA 6, HBD 3, PSA 103.79, QED 0.48
Compound (SMILES): CC(C)(C)Oc1ccc([C@]2(O)CC[C@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1
InChIKey: KODLQRCYGZOTLD-MGFGWZDJSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against CCR2 in human THP-1 cells assessed as inhibition of MCP-1 induced chemotaxis after 3 hrs
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 548.61, ALogP 3.64, HBA 6, HBD 3, PSA 103.79, QED 0.49
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@@](O)(c3ccc(OC4CCC4)nc3)CC2)C1
InChIKey: OUYAIIRDPFHAEM-MGFGWZDJSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against CCR2 in human THP-1 cells assessed as inhibition of MCP-1 induced chemotaxis after 3 hrs
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 546.59, ALogP 3.39, HBA 6, HBD 3, PSA 103.79, QED 0.47
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@@](O)(c3ncco3)CC2)C1
InChIKey: QGMAZYIXRDEJNO-CYWCHRQTSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP-1 from CCR2 in human THP-1 cells after 2 hrs by microplate scintillation and luminescence counter analysis
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 466.46, ALogP 2.05, HBA 6, HBD 3, PSA 107.7, QED 0.6
Compound (SMILES): Cn1ccnc1[C@]1(O)CC[C@H](N2CC(NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)CC1
InChIKey: BIRGTUSYQWQJLK-LBZQVFOQSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP-1 from CCR2 in human THP-1 cells after 2 hrs by microplate scintillation and luminescence counter analysis
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 479.5, ALogP 1.8, HBA 6, HBD 3, PSA 99.49, QED 0.59
Compound (SMILES): Cn1ccc([C@]2(O)CC[C@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)n1
InChIKey: OCQZFPBZUGAZNG-LBZQVFOQSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP-1 from CCR2 in human THP-1 cells after 2 hrs by microplate scintillation and luminescence counter analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 479.5, ALogP 1.8, HBA 6, HBD 3, PSA 99.49, QED 0.59
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@@](O)(c3nncs3)CC2)C1
InChIKey: MDWCRBJLEOKOBU-UKIBZPOASA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP-1 from CCR2 in human THP-1 cells after 2 hrs by microplate scintillation and luminescence counter analysis
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 483.52, ALogP 1.92, HBA 7, HBD 3, PSA 107.45, QED 0.58
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@@](O)(c3cccs3)CC2)C1
InChIKey: QRCXBRBVGCPSRI-LBZQVFOQSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP-1 from CCR2 in human THP-1 cells after 2 hrs by microplate scintillation and luminescence counter analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 481.54, ALogP 3.13, HBA 5, HBD 3, PSA 81.67, QED 0.59
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@@](O)(c3nccs3)CC2)C1
InChIKey: JLFWTJWOIYEEIK-CYWCHRQTSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against CCR2 in human THP-1 cells assessed as inhibition of MCP-1 induced chemotaxis after 3 hrs
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 482.53, ALogP 2.52, HBA 6, HBD 3, PSA 94.56, QED 0.59
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@@](O)(c3ccns3)CC2)C1
InChIKey: JMCPFPUEADQUPB-CYWCHRQTSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP-1 from CCR2 in human THP-1 cells after 2 hrs by microplate scintillation and luminescence counter analysis
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 482.53, ALogP 2.52, HBA 6, HBD 3, PSA 94.56, QED 0.59
Compound (SMILES): Cc1cnc([C@]2(O)CC[C@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)s1
InChIKey: PVKLPNYROFLCPO-LBZQVFOQSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against CCR2 in human THP-1 cells assessed as inhibition of MCP-1 induced chemotaxis after 3 hrs
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 496.56, ALogP 2.83, HBA 6, HBD 3, PSA 94.56, QED 0.57