lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSC(=S)N1CCC(C)S/C1=N\c1ccccc1C(C)C
InChIKey: QYZRCXHQGDZDMO-ICFOKQHNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 338.57, ALogP 5.27, HBA 4, HBD 0, PSA 15.6, QED 0.68
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C/c2cc(Br)cc(Br)c2)cc1)C(=O)O
InChIKey: FVNMATFYGNOSRW-RTLBZRNLSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by transactivation assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 484.18, ALogP 5.34, HBA 3, HBD 1, PSA 55.76, QED 0.52
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)C(=O)O
InChIKey: BVMXQQASLFJCNS-RTLBZRNLSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by transactivation assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 462.39, ALogP 5.85, HBA 3, HBD 1, PSA 55.76, QED 0.48
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C/c2cc(OC)cc(OC)c2)cc1)C(=O)O
InChIKey: KSTNVCYPZQORSY-LYSGITKLSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by transactivation assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 386.44, ALogP 3.83, HBA 5, HBD 1, PSA 74.22, QED 0.63
Compound (SMILES): CCOc1cc(/C=C/COc2ccc(C[C@H](OCC)C(=O)O)cc2)cc(OCC)c1
InChIKey: KXPCNHRXRBQQBA-MNQSQUENSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by transactivation assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 414.5, ALogP 4.61, HBA 5, HBD 1, PSA 74.22, QED 0.52
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C/c2cc(OCC(F)(F)F)cc(OCC(F)(F)F)c2)cc1)C(=O)O
InChIKey: RXYCRTPUOHFIKR-SHTLVRLNSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by transactivation assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 522.44, ALogP 5.69, HBA 5, HBD 1, PSA 74.22, QED 0.34
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C/c2cc(OC(C)C)cc(OC(C)C)c2)cc1)C(=O)O
InChIKey: LFCUSKJHPWXZGL-NJFIGMEYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by transactivation assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 442.55, ALogP 5.39, HBA 5, HBD 1, PSA 74.22, QED 0.45
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C/c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc1)C(=O)O
InChIKey: BFPHAXWMTSCCLM-RRZIWXQWSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by transactivation assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 478.59, ALogP 7.15, HBA 3, HBD 1, PSA 55.76, QED 0.25
Compound (SMILES): O=C1CC(CN2CCC(C(=O)c3ccc(F)cc3)CC2)Cc2[nH]ncc21
InChIKey: IOHGCEFLIGUPNB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin human cloned serotonin 5HT2A receptor
Measurement: Ki = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 355.41, ALogP 2.89, HBA 4, HBD 1, PSA 66.06, QED 0.86
Compound (SMILES): O=C1CC(CN2CCC(c3noc4cc(F)ccc34)CC2)Cc2[nH]ncc21
InChIKey: GQVQHZLEHMPPJD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin human cloned serotonin 5HT2A receptor
Measurement: Ki = 2.138 nM (pChEMBL 8.670000076293945)
Descriptors: MW 368.41, ALogP 3.31, HBA 5, HBD 1, PSA 75.02, QED 0.77
Compound (SMILES): Cn1ncc2c1CC(CN1CCC(C(=O)c3ccc(F)cc3)CC1)CC2=O
InChIKey: OJJQKWWWAKJKCJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin human cloned serotonin 5HT2A receptor
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 369.44, ALogP 2.9, HBA 5, HBD 0, PSA 55.2, QED 0.78
Compound (SMILES): Cn1ncc2c1CC(CN1CCC(c3noc4cc(F)ccc34)CC1)CC2=O
InChIKey: PFRKPUIPKBLDOK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin human cloned serotonin 5HT2A receptor
Measurement: Ki = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 382.44, ALogP 3.33, HBA 6, HBD 0, PSA 64.16, QED 0.7
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C/c2cc(OC(=O)c3ccccc3)cc(OC(=O)c3ccccc3)c2)cc1)C(=O)O
InChIKey: HJPVBSQDSPVCRZ-RRZIWXQWSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by transactivation assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 566.61, ALogP 6.25, HBA 7, HBD 1, PSA 108.36, QED 0.15
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C/c2cc(C#Cc3ccccc3)cc(C#Cc3ccccc3)c2)cc1)C(=O)O
InChIKey: FREWPBFGMAMPNE-AJPIAVEZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by transactivation assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 526.63, ALogP 6.61, HBA 3, HBD 1, PSA 55.76, QED 0.25
Compound (SMILES): Cc1noc2c1C(=O)CC(CN1CCC(C(=O)c3ccc(F)cc3)CC1)C2
InChIKey: NRQAJDJJLLMSNA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin human cloned serotonin 5HT2A receptor
Measurement: Ki = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 370.42, ALogP 3.46, HBA 5, HBD 0, PSA 63.41, QED 0.77
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C/c2cc(/C=C/c3ccccc3)cc(/C=C/c3ccccc3)c2)cc1)C(=O)O
InChIKey: ADYURMHVIHXMML-SDEPAHMESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by transactivation assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 530.66, ALogP 8.15, HBA 3, HBD 1, PSA 55.76, QED 0.18
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C/c2cc(CCc3ccccc3)cc(CCc3ccccc3)c2)cc1)C(=O)O
InChIKey: SFMPCCSZQLOKBC-AJPIAVEZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by transactivation assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 534.7, ALogP 7.38, HBA 3, HBD 1, PSA 55.76, QED 0.17
Compound (SMILES): Cc1noc2c1C(=O)CC(CN1CCC(c3noc4cc(F)ccc34)CC1)C2
InChIKey: YVVDXXSBUJWADQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin human cloned serotonin 5HT2A receptor
Measurement: Ki = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 383.42, ALogP 3.89, HBA 6, HBD 0, PSA 72.37, QED 0.68
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C/c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3ccc(C(C)(C)C)cc3)c2)cc1)C(=O)O
InChIKey: SFLKUQNGCABHIS-SEGHEJGSSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by transactivation assay
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 590.8, ALogP 9.74, HBA 3, HBD 1, PSA 55.76, QED 0.19
Compound (SMILES): C[C@H](CNc1ccc(-c2nc(C(=O)O)co2)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: CQANIXYUUUXTBI-YJYMSZOUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta-3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 415.88, ALogP 3.82, HBA 6, HBD 4, PSA 107.62, QED 0.42
Compound (SMILES): C[C@H](CNc1cccc(-c2nc(C(=O)O)co2)c1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: RCWIRHZWEKBMHH-YJYMSZOUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta-3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 415.88, ALogP 3.82, HBA 6, HBD 4, PSA 107.62, QED 0.42
Compound (SMILES): C[C@H](CNc1ccc(-c2nc(C(=O)O)cs2)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: QHQNSVGZDQRIHI-YJYMSZOUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta-3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 431.95, ALogP 4.29, HBA 6, HBD 4, PSA 94.48, QED 0.4
Compound (SMILES): C[C@H](CNc1cccc(-c2nc(C(=O)O)cs2)c1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: NWBXUUAZRNWGJE-YJYMSZOUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta-3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 431.95, ALogP 4.29, HBA 6, HBD 4, PSA 94.48, QED 0.4
Compound (SMILES): C[C@H](CNc1ccc(-c2csc(C(=O)O)n2)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: UYRYOCHWTZIQOM-YJYMSZOUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta-3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 431.95, ALogP 4.29, HBA 6, HBD 4, PSA 94.48, QED 0.4
Compound (SMILES): C[C@H](CNc1cccc(-c2csc(C(=O)O)n2)c1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: DQMWSMOQNQEGLL-YJYMSZOUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta-3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 431.95, ALogP 4.29, HBA 6, HBD 4, PSA 94.48, QED 0.4
Compound (SMILES): C[C@H](CNc1ccc(-c2ocnc2C(=O)O)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: ZGXVKSIBYRIOTG-ACJLOTCBSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta-3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 415.88, ALogP 3.82, HBA 6, HBD 4, PSA 107.62, QED 0.42
Compound (SMILES): C[C@H](CNc1cccc(-c2ocnc2C(=O)O)c1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: HJVSSDRCWQFUQC-ACJLOTCBSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta-3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 415.88, ALogP 3.82, HBA 6, HBD 4, PSA 107.62, QED 0.42
Compound (SMILES): C[C@H](CNc1ccc(-c2occc2C(=O)O)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: YFYQFWWLQLLILT-VLIAUNLRSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta-3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 414.89, ALogP 4.42, HBA 5, HBD 4, PSA 94.73, QED 0.41
Compound (SMILES): C[C@H](CNc1cccc(-c2occc2C(=O)O)c1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: BQYBTKTZDVRZNT-VLIAUNLRSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta-3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 414.89, ALogP 4.42, HBA 5, HBD 4, PSA 94.73, QED 0.41
Compound (SMILES): C[C@H](CNc1ccc(-c2sccc2C(=O)O)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: MSMOXLIFEHLUGV-VLIAUNLRSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta-3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 430.96, ALogP 4.89, HBA 5, HBD 4, PSA 81.59, QED 0.39
Compound (SMILES): C[C@H](CNc1cccc(-c2sccc2C(=O)O)c1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: BHSXWAJCDNDMAX-VLIAUNLRSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta-3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 0.0631 nM (pChEMBL 10.199999809265137)
Descriptors: MW 430.96, ALogP 4.89, HBA 5, HBD 4, PSA 81.59, QED 0.39
Compound (SMILES): O=C(O)c1ccoc1-c1cccc(NCCNC[C@H](O)c2cccc(Cl)c2)c1
InChIKey: HMWZLYLDLHPPCO-IBGZPJMESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta-3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 400.86, ALogP 4.03, HBA 5, HBD 4, PSA 94.73, QED 0.4
Compound (SMILES): O=C(O)c1ccsc1-c1cccc(NCCNC[C@H](O)c2cccc(Cl)c2)c1
InChIKey: QWYBUWOMJOUHER-IBGZPJMESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta-3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 416.93, ALogP 4.5, HBA 5, HBD 4, PSA 81.59, QED 0.39
Compound (SMILES): O=S(=O)(c1c(Cl)cccc1Cl)N1CCOc2c(N3CCNCC3)cccc21
InChIKey: FHDXGBMDMHTQLM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 0.0631 nM (pChEMBL 10.199999809265137)
Descriptors: MW 428.34, ALogP 2.99, HBA 5, HBD 1, PSA 61.88, QED 0.81
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCOc2c(N3CCNCC3)cccc21
InChIKey: WTTZGVZCVJXWAM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 359.45, ALogP 1.68, HBA 5, HBD 1, PSA 61.88, QED 0.9
Compound (SMILES): O=S(=O)(c1ccccc1F)N1CCOc2c(N3CCNCC3)cccc21
InChIKey: UPROBLPRPWYJGN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 377.44, ALogP 1.82, HBA 5, HBD 1, PSA 61.88, QED 0.88
Compound (SMILES): O=S(=O)(c1ccccc1Cl)N1CCOc2c(N3CCNCC3)cccc21
InChIKey: WHIXWLIUVFFORR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 393.9, ALogP 2.34, HBA 5, HBD 1, PSA 61.88, QED 0.87
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)N1CCOc2c(N3CCNCC3)cccc21
InChIKey: FEWMBJACJHFDAK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 393.9, ALogP 2.34, HBA 5, HBD 1, PSA 61.88, QED 0.87
Compound (SMILES): O=S(=O)(c1cccc(F)c1)N1CCOc2c(N3CCNCC3)cccc21
InChIKey: IKMWABPAXVIYSK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 377.44, ALogP 1.82, HBA 5, HBD 1, PSA 61.88, QED 0.88
Compound (SMILES): CS(=O)(=O)Nc1cccc(S(=O)(=O)N2CCOc3c(N4CCNCC4)cccc32)c1
InChIKey: UJVFWQYSKCYLID-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 452.56, ALogP 1.06, HBA 7, HBD 2, PSA 108.05, QED 0.7
Compound (SMILES): CS(=O)(=O)c1ccccc1S(=O)(=O)N1CCOc2c(N3CCNCC3)cccc21
InChIKey: OUPMFRLUSYJLTJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 437.54, ALogP 1.09, HBA 7, HBD 1, PSA 96.02, QED 0.76
Compound (SMILES): O=S(=O)(c1cccc2ccccc12)N1CCOc2c(N3CCNCC3)cc(Cl)cc21
InChIKey: ODJGIIWPKGPRPV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 443.96, ALogP 3.49, HBA 5, HBD 1, PSA 61.88, QED 0.67
Compound (SMILES): O=S(=O)(c1cccc2nonc12)N1CCOc2c(N3CCNCC3)cc(Cl)cc21
InChIKey: UILFHHHDGMYIKU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 435.89, ALogP 1.87, HBA 8, HBD 1, PSA 100.8, QED 0.67
Compound (SMILES): O=S(=O)(c1cccc2cccnc12)N1CCOc2c(N3CCNCC3)cc(Cl)cc21
InChIKey: YHNQHTHMDONRLV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 444.94, ALogP 2.89, HBA 6, HBD 1, PSA 74.77, QED 0.67
Compound (SMILES): Cc1cc(N2CCNCC2)c2c(c1)N(S(=O)(=O)c1ccccc1)CCO2
InChIKey: KWHACZYKIHWSHP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 373.48, ALogP 1.99, HBA 5, HBD 1, PSA 61.88, QED 0.89
Compound (SMILES): Cc1cc(N2CCNCC2)c2c(c1)N(S(=O)(=O)c1ccccc1F)CCO2
InChIKey: XVRPRWGSQMQJEH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 391.47, ALogP 2.13, HBA 5, HBD 1, PSA 61.88, QED 0.87
Compound (SMILES): Cc1cc(N2CCNCC2)c2c(c1)N(S(=O)(=O)c1ccccc1C#N)CCO2
InChIKey: AHSJWARKWDLNDG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 398.49, ALogP 1.86, HBA 6, HBD 1, PSA 85.67, QED 0.85
Compound (SMILES): O=S(=O)(c1ccccc1F)N1CCOc2c(N3CCNCC3)cc(F)cc21
InChIKey: VQEKRRNBZXVGIL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 395.43, ALogP 1.96, HBA 5, HBD 1, PSA 61.88, QED 0.86
Compound (SMILES): O=S(=O)(c1ccccc1F)N1CCOc2c(N3CCNCC3)cc(Cl)cc21
InChIKey: CBEIEONGGYXTOU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 411.89, ALogP 2.48, HBA 5, HBD 1, PSA 61.88, QED 0.84
Compound (SMILES): COc1cc(N2CCNCC2)c2c(c1)N(S(=O)(=O)c1ccccc1F)CCO2
InChIKey: VXENTEKHTGZQBA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 407.47, ALogP 1.83, HBA 6, HBD 1, PSA 71.11, QED 0.83
Compound (SMILES): COc1cc(N2CCNCC2)c2c(c1)N(S(=O)(=O)c1ccccc1)CCO2
InChIKey: JSNGBINRRMCKSN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 389.48, ALogP 1.69, HBA 6, HBD 1, PSA 71.11, QED 0.86
Compound (SMILES): CC(C)(C)c1cc(N2CCNCC2)c2c(c1)N(S(=O)(=O)c1ccccc1F)CCO2
InChIKey: LIQBQUAEISEFIH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 433.55, ALogP 3.12, HBA 5, HBD 1, PSA 61.88, QED 0.81
Compound (SMILES): Nc1ccc(S(=O)(=O)N2CCOc3c(N4CCNCC4)cc(F)cc32)cc1
InChIKey: ZGXBKWOHLOSVCQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 392.46, ALogP 1.41, HBA 6, HBD 2, PSA 87.9, QED 0.77
Compound (SMILES): CC1(C)CN(S(=O)(=O)c2ccccc2F)c2cccc(N3CCNCC3)c2O1
InChIKey: PSEGVLHGHDKSPC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 405.5, ALogP 2.6, HBA 5, HBD 1, PSA 61.88, QED 0.85
Compound (SMILES): O=S(=O)(c1ccccc1F)N1CC2(CCC2)Oc2c(N3CCNCC3)cccc21
InChIKey: FHFMCPGNOKGJIJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 417.51, ALogP 2.75, HBA 5, HBD 1, PSA 61.88, QED 0.83
Compound (SMILES): Nc1cccc2c1OCCN2S(=O)(=O)c1ccccc1F
InChIKey: LXUXXTUGVVQWKC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 308.33, ALogP 2, HBA 4, HBD 1, PSA 72.63, QED 0.86
Compound (SMILES): Cc1cc(N2CC(C)NC(C)C2)c2c(c1)N(S(=O)(=O)c1ccc(Cl)cc1)CCO2
InChIKey: KBGCRLAPUXASJS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 435.98, ALogP 3.42, HBA 5, HBD 1, PSA 61.88, QED 0.8
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCOc2c(N3CCCNCC3)cc(Cl)cc21
InChIKey: FQFZCSWUHPWZBP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 407.92, ALogP 2.73, HBA 5, HBD 1, PSA 61.88, QED 0.85
Compound (SMILES): CC1(C)CN(S(=O)(=O)c2ccccc2)c2cc(F)cc(C3CCNCC3)c2O1
InChIKey: UAIWTSRLZSTZQH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 404.51, ALogP 3.66, HBA 4, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): CC1(C)CN(S(=O)(=O)c2cccc(F)c2)c2cc(F)cc(C3CCNCC3)c2O1
InChIKey: GTJFUZVVSLGPQI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 422.5, ALogP 3.8, HBA 4, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): CN(C)CCNc1cccc2c1OC(C)(C)CN2S(=O)(=O)c1cccc(F)c1
InChIKey: UTGUFJUEDCOAOS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 407.51, ALogP 3.17, HBA 5, HBD 1, PSA 61.88, QED 0.8
Compound (SMILES): O=c1nc2oc(-c3ccc(I)c(O)c3)cc2cn1[C@H]1C[C@H](O)[C@@H](CO)O1
InChIKey: NGNSMZWUMDNDPL-NWANDNLSSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Varicella-zoster virus (strain Dumas) (HHV-3) (Human herpesvirus 3)
UniProt: P09250
Assay: Inhibition of VZV thymidine kinase
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 470.22, ALogP 1.61, HBA 8, HBD 3, PSA 117.95, QED 0.5
Compound (SMILES): O=C(O)c1ccnnc1
InChIKey: JUSIWJONLKBPDU-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human cloned GPR109a receptor by forskolin-stimulated cAMP production test
Measurement: EC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 124.1, ALogP 0.17, HBA 3, HBD 1, PSA 63.08, QED 0.58
Compound (SMILES): O=C(O)c1cncnc1
InChIKey: IIVUJUOJERNGQX-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human cloned GPR109a receptor by forskolin-stimulated cAMP production test
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 124.1, ALogP 0.17, HBA 3, HBD 1, PSA 63.08, QED 0.58
Compound (SMILES): OC1CN=C(c2ccc(OC(F)(F)F)cc2)NC1c1ccccc1
InChIKey: IDAXMZPAWQFAEJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Binding affinity to NMDA NR2B receptor
Measurement: Ki = 7350 nM (pChEMBL 5.130000114440918)
Descriptors: MW 336.31, ALogP 3.04, HBA 4, HBD 2, PSA 53.85, QED 0.91
Compound (SMILES): FC(F)(F)Oc1ccc(C2=NCCCC(c3ccccc3)N2)cc1
InChIKey: WVZIJRDHBAWNCW-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Binding affinity to NMDA NR2B receptor
Measurement: Ki = 4197 nM (pChEMBL 5.380000114440918)
Descriptors: MW 334.34, ALogP 4.46, HBA 3, HBD 1, PSA 33.62, QED 0.9
Compound (SMILES): FC(F)(F)Oc1ccc(C2=NCC(c3cccc(Cl)c3)N2)cc1
InChIKey: YIGHPSGDRBAGJZ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Binding affinity to NMDA NR2B receptor
Measurement: Ki = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 340.73, ALogP 4.33, HBA 3, HBD 1, PSA 33.62, QED 0.9
Compound (SMILES): N=C1c2ccc(OC(F)(F)F)cc2CN1Cc1cccc(Cl)c1
InChIKey: PVDYHVJORZHHLG-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Binding affinity to NMDA NR2B receptor
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 340.73, ALogP 4.58, HBA 2, HBD 1, PSA 36.32, QED 0.89
Compound (SMILES): O=C(O)c1cccnc1F
InChIKey: LLLVHTWJGWNRBD-UHFFFAOYSA-N
Target: Nicotinate phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q6XQN6
Assay: Inhibition of NAPRT (unknown origin)
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 141.1, ALogP 0.92, HBA 2, HBD 1, PSA 50.19, QED 0.59
Compound (SMILES): FC(F)(F)Oc1ccc(C2=NCC(c3cccc(Cl)c3)N2)cc1Cl
InChIKey: YSVGUVAAWFHBTN-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Binding affinity to NMDA NR2B receptor
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 375.18, ALogP 4.98, HBA 3, HBD 1, PSA 33.62, QED 0.82
Compound (SMILES): O=C(O)c1cncc(F)c1
InChIKey: BXZSBDDOYIWMGC-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human cloned GPR109a receptor by forskolin-stimulated cAMP production test
Measurement: EC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 141.1, ALogP 0.92, HBA 2, HBD 1, PSA 50.19, QED 0.63
Compound (SMILES): FC(F)(F)Oc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)N2)cc1Cl
InChIKey: PCSHOZRRLWJMKY-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Binding affinity to NMDA NR2B receptor
Measurement: Ki = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 409.62, ALogP 5.64, HBA 3, HBD 1, PSA 33.62, QED 0.71
Compound (SMILES): COc1ccccc1C1CN=C(c2ccc(OC(F)(F)F)c(Cl)c2)N1
InChIKey: HBZSFLJFXKNCOR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Binding affinity to NMDA NR2B receptor
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 370.76, ALogP 4.34, HBA 4, HBD 1, PSA 42.85, QED 0.87
Compound (SMILES): FC(F)(F)Oc1ccc(C2=NCC(c3ccccc3C(F)(F)F)N2)cc1Cl
InChIKey: GISDKHJQVKNEHJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Binding affinity to NMDA NR2B receptor
Measurement: Ki = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 408.73, ALogP 5.35, HBA 3, HBD 1, PSA 33.62, QED 0.69
Compound (SMILES): FC(F)(F)Oc1ccc(C2=NCC(c3ccccc3OC(F)(F)F)N2)cc1Cl
InChIKey: UUFPWPUPPVEDSS-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Binding affinity to NMDA NR2B receptor
Measurement: Ki = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 424.73, ALogP 5.23, HBA 4, HBD 1, PSA 42.85, QED 0.68
Compound (SMILES): Cc1cc(C)cc(CN2Cc3cc(OC(F)(F)F)ccc3C2=N)c1
InChIKey: XGUYIUIDDDYQNH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Binding affinity to NMDA NR2B receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 334.34, ALogP 4.54, HBA 2, HBD 1, PSA 36.32, QED 0.89
Compound (SMILES): N=C1c2ccc(OC(F)(F)F)cc2CN1Cc1cccc2ccoc12
InChIKey: KROJRFASCRNBFF-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Binding affinity to NMDA NR2B receptor
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 346.31, ALogP 4.67, HBA 3, HBD 1, PSA 49.46, QED 0.75
Compound (SMILES): CN1CCc2nc(C(=O)N[C@@H]3C[C@@H]3NS(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
InChIKey: PCHDFXFDIRPXNS-CABCVRRESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a after 10 seconds
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 465.99, ALogP 2.11, HBA 6, HBD 3, PSA 107.19, QED 0.53
Compound (SMILES): CN1CCc2nc(C(=O)N[C@@H]3C[C@H]3NS(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
InChIKey: PCHDFXFDIRPXNS-HUUCEWRRSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a after 10 seconds
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.99, ALogP 2.11, HBA 6, HBD 3, PSA 107.19, QED 0.53
Compound (SMILES): CN1CCc2nc(C(=O)N[C@@H]3CCC[C@@H]3NS(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
InChIKey: LXQDFECNULDWHX-CVEARBPZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a after 10 seconds
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 494.04, ALogP 2.9, HBA 6, HBD 3, PSA 107.19, QED 0.51
Compound (SMILES): CN1CCc2nc(C(=O)N[C@@H]3CCC[C@H]3NS(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
InChIKey: LXQDFECNULDWHX-HZPDHXFCSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a after 10 seconds
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.04, ALogP 2.9, HBA 6, HBD 3, PSA 107.19, QED 0.51
Compound (SMILES): CN1CCc2nc(C(=O)N[C@@H]3CCCC[C@@H]3NS(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
InChIKey: AQZJWNRBWQVAFP-SJORKVTESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a after 10 seconds
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 508.07, ALogP 3.29, HBA 6, HBD 3, PSA 107.19, QED 0.49
Compound (SMILES): CN1CCc2nc(C(=O)N[C@@H]3CCCC[C@H]3NS(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
InChIKey: AQZJWNRBWQVAFP-IAGOWNOFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a after 10 seconds
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.07, ALogP 3.29, HBA 6, HBD 3, PSA 107.19, QED 0.49
Compound (SMILES): COc1cc(C(=O)N[C@H]2CCC(=O)N(CC(=O)O)C2=O)cc(OC)c1OC
InChIKey: BIVVTMYKPQBBMU-JTQLQIEISA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 after 30 mins
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 380.35, ALogP 0.04, HBA 7, HBD 2, PSA 131.47, QED 0.63
Compound (SMILES): COC(=O)CNC(=O)CN1C(=O)CC[C@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)C1=O
InChIKey: MVGIOBHNULDSLE-LBPRGKRZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 after 30 mins
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 451.43, ALogP -0.75, HBA 9, HBD 2, PSA 149.57, QED 0.37
Compound (SMILES): COC(=O)[C@@H](NC(=O)CN1C(=O)CC[C@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)C1=O)C(C)C
InChIKey: YYIWXDYDKYLKGP-LIRRHRJNSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 after 30 mins
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 493.51, ALogP 0.27, HBA 9, HBD 2, PSA 149.57, QED 0.35
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)CN1C(=O)CC[C@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)C1=O
InChIKey: HCTDCXATPFTQBT-HOTGVXAUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 after 30 mins
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 507.54, ALogP 0.66, HBA 9, HBD 2, PSA 149.57, QED 0.33
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CN1C(=O)CC[C@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)C1=O)C(=O)OC
InChIKey: YCQZWQOYMCXJKC-KPHUOKFYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 after 30 mins
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 507.54, ALogP 0.66, HBA 9, HBD 2, PSA 149.57, QED 0.33
Compound (SMILES): COC(=O)CCNC(=O)CN1C(=O)CC[C@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)C1=O
InChIKey: RUYSZZSAVKIYSO-ZDUSSCGKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 after 30 mins
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 465.46, ALogP -0.36, HBA 9, HBD 2, PSA 149.57, QED 0.35
Compound (SMILES): COC(=O)[C@H](C)NC(=O)CN1C(=O)CC[C@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)C1=O
InChIKey: DZKLVNPFPXCMHY-AAEUAGOBSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 after 30 mins
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 465.46, ALogP -0.36, HBA 9, HBD 2, PSA 149.57, QED 0.37
Compound (SMILES): COC(=O)[C@H](CCCNC(=N)N[N+](=O)[O-])NC(=O)CN1C(=O)CC[C@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)C1=O
InChIKey: TYVSUIISWMVVPD-GJZGRUSLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 after 30 mins
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 595.57, ALogP -1.3, HBA 12, HBD 5, PSA 240.62, QED 0.03
Compound (SMILES): COC(=O)[C@H](CCSC)NC(=O)CN1C(=O)CC[C@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)C1=O
InChIKey: JKLMFOXAXAQPLI-GJZGRUSLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 after 30 mins
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 525.58, ALogP 0.37, HBA 10, HBD 2, PSA 149.57, QED 0.29
Compound (SMILES): COC(=O)[C@H](CCCCNC(=O)c1ccccc1)NC(=O)CN1C(=O)CC[C@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)C1=O
InChIKey: ABVYUTNGNIQHHD-VXKWHMMOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 after 30 mins
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 626.66, ALogP 1.22, HBA 10, HBD 3, PSA 178.67, QED 0.15
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN1C(=O)CC[C@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)C1=O
InChIKey: HLFJGIDGAGVBPC-OALUTQOASA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 after 30 mins
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 557.56, ALogP 0.57, HBA 10, HBD 3, PSA 169.8, QED 0.26
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN1C(=O)CC[C@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)C1=O
InChIKey: OYASIRZNJCJRET-SFTDATJTSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 after 30 mins
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 580.59, ALogP 1.34, HBA 9, HBD 3, PSA 165.36, QED 0.22
Compound (SMILES): COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CN1C(=O)CC[C@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)C1=O
InChIKey: KLBXZZGMUJWXKZ-HOTGVXAUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 after 30 mins
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 531.52, ALogP -0.42, HBA 10, HBD 3, PSA 178.25, QED 0.25
Compound (SMILES): COC(=O)[C@@H](Cc1ccccc1)NC(=O)CN1C(=O)CC[C@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)C1=O
InChIKey: PJGCGUOCHAEDBS-RBUKOAKNSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 after 30 mins
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 541.56, ALogP 0.86, HBA 9, HBD 2, PSA 149.57, QED 0.31
Compound (SMILES): COC(=O)[C@@H](NC(=O)CN1C(=O)CC[C@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)C1=O)[C@@H](C)O
InChIKey: CXQMMCABJANHHZ-YNKQFZHNSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 after 30 mins
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 495.49, ALogP -1, HBA 10, HBD 3, PSA 169.8, QED 0.27
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)CN1C(=O)CC[C@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)C1=O
InChIKey: PJGCGUOCHAEDBS-OALUTQOASA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 after 30 mins
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 541.56, ALogP 0.86, HBA 9, HBD 2, PSA 149.57, QED 0.31
Compound (SMILES): COC(=O)[C@H](CS)NC(=O)CN1C(=O)CC[C@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)C1=O
InChIKey: COVJQHAKHFTHTI-STQMWFEESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 after 30 mins
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 497.53, ALogP -0.45, HBA 10, HBD 3, PSA 149.57, QED 0.22
Compound (SMILES): COC(=O)[C@](C)(Cl)NC(=O)CN1C(=O)CC[C@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)C1=O
InChIKey: NGZKBBDWDWWOBY-LAJNKCICSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 after 30 mins
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 499.9, ALogP 0.2, HBA 9, HBD 2, PSA 149.57, QED 0.21
Compound (SMILES): COC(=O)C[C@H](NC(=O)CN1C(=O)CC[C@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)C1=O)C(=O)OC
InChIKey: YYBIEDBGDCCHID-KBPBESRZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 after 30 mins
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 523.5, ALogP -0.82, HBA 11, HBD 2, PSA 175.87, QED 0.27
Compound (SMILES): COC(=O)CN1C(=O)CC[C@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)C1=O
InChIKey: WGCNWTXUEJFXAN-NSHDSACASA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 after 30 mins
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 394.38, ALogP 0.13, HBA 8, HBD 1, PSA 120.47, QED 0.51
Compound (SMILES): COc1cc(C(=O)N[C@H]2CCC(=O)N(CC(=O)NO)C2=O)cc(OC)c1OC
InChIKey: RHYMWYIDOQTOQW-JTQLQIEISA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 after 30 mins
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 395.37, ALogP -0.53, HBA 8, HBD 3, PSA 143.5, QED 0.32
Compound (SMILES): CCC(NC(=O)N1CC(=O)NCC(Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)O)cc1
InChIKey: FRLHVSYQUWWEIJ-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 487.94, ALogP 3.02, HBA 5, HBD 3, PSA 125.04, QED 0.55
Compound (SMILES): CCC(NC(=O)N1CC(=O)NCC(Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)OC)cc1
InChIKey: NETBAEWIBGVYTD-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 501.97, ALogP 3.11, HBA 6, HBD 2, PSA 114.04, QED 0.56
Compound (SMILES): CCC(NC(=O)N1CC(=O)NCC(Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)O)c(O)c1
InChIKey: RRZMDBDMNHCIGY-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 503.94, ALogP 2.73, HBA 6, HBD 4, PSA 145.27, QED 0.45
Compound (SMILES): CCC(NC(=O)N1CC(=O)NCC(Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)O)c(N)c1
InChIKey: ZQCPJAZKZATEMD-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 502.96, ALogP 2.61, HBA 6, HBD 4, PSA 151.06, QED 0.42
Compound (SMILES): CCC(NC(=O)N1CC(=O)NCC(Cc2cc(Cl)ccc2OC)C1=O)c1cccc(C(=O)O)c1
InChIKey: TUWGPTVZDXFRTK-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 487.94, ALogP 3.02, HBA 5, HBD 3, PSA 125.04, QED 0.55
Compound (SMILES): CCC(NC(=O)N1CC(=O)NCC(Cc2cc(Cl)ccc2OC)C1=O)c1cccc(C(=O)OC)c1
InChIKey: XAXIRVCTHOAVME-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase
Measurement: IC50 = 51400 nM (pChEMBL 4.289999961853027)
Descriptors: MW 501.97, ALogP 3.11, HBA 6, HBD 2, PSA 114.04, QED 0.56
Compound (SMILES): CCC(NC(=O)N1CC(=O)NCC(Cc2cc(Cl)ccc2OC)C1=O)c1ccc(O)c(C(=O)O)c1
InChIKey: CYUDVVQWJVHMGL-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 503.94, ALogP 2.73, HBA 6, HBD 4, PSA 145.27, QED 0.45
Compound (SMILES): CCC(NC(=O)N1CC(=O)NCC(Cc2cc(Cl)ccc2OC)C1=O)c1ccc(N)c(C(=O)O)c1
InChIKey: OYVJDRQTBBCOBT-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 502.96, ALogP 2.61, HBA 6, HBD 4, PSA 151.06, QED 0.42
Compound (SMILES): CC[C@@H](NC(=O)N1CC(=O)NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)O)c(N)c1
InChIKey: ZQCPJAZKZATEMD-DNVCBOLYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 502.96, ALogP 2.61, HBA 6, HBD 4, PSA 151.06, QED 0.42
Compound (SMILES): CN(C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(Cl)cccc2c1)C1CCN(CCc2ccccc2)CC1
InChIKey: UAEXYYDYQUVRCK-NDEPHWFRSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of mouse MDC from recombinant CCR4 receptor expressed in CHO cells coexpressing G-alpha-16 by FLIPR assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 540.13, ALogP 4.81, HBA 4, HBD 0, PSA 60.93, QED 0.43
Compound (SMILES): CC[C@@H](NC(=O)N1CC(=O)NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O)c1cccc(C(=O)O)c1
InChIKey: TUWGPTVZDXFRTK-IEBWSBKVSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 487.94, ALogP 3.02, HBA 5, HBD 3, PSA 125.04, QED 0.55
Compound (SMILES): O=C(NCc1ccccc1)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O
InChIKey: FWWMQCWKOSWTOL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase catalyzed strand transfer activity
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 412.47, ALogP 2.2, HBA 6, HBD 2, PSA 112.49, QED 0.68
Compound (SMILES): CCN1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIKey: XOWWNQSYPPTVEH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO cells after 4 hrs by scintillation proximity assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 276.42, ALogP 2.37, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): O=C(N1CCCCC1)C12CC3CC(CC(C3)C1)C2
InChIKey: BURUIZXRHQWZQI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO cells after 4 hrs by scintillation proximity assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 247.38, ALogP 3.22, HBA 1, HBD 0, PSA 20.31, QED 0.7
Compound (SMILES): CCNC(=O)N1CCC(Nc2ncc(C#N)c(-c3c[nH]c4cc(F)ccc34)n2)CC1
InChIKey: XVLIRDXMQGPGCW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 407.45, ALogP 3.24, HBA 5, HBD 3, PSA 109.73, QED 0.62
Compound (SMILES): CCN1CCN(C(=O)C2CCC(C(C)(C)C)CC2)CC1
InChIKey: LROMSOQQVQMYOW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO cells after 4 hrs by scintillation proximity assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 280.46, ALogP 3, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12
InChIKey: BNRNXUUZRGQAQC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 474.59, ALogP 1.61, HBA 8, HBD 1, PSA 113.42, QED 0.55
Compound (SMILES): Cc1ccc(C23CC4CC(CC(C(=O)N5CCN(C)CC5)(C4)C2)C3)cc1
InChIKey: CMXBQJXVKBWQCN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO cells after 4 hrs by scintillation proximity assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 352.52, ALogP 3.61, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): Oc1ccc(CCCCc2ccccc2)cc1O
InChIKey: PEMMCHVJDAVCMU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15 LOX
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 242.32, ALogP 3.66, HBA 2, HBD 2, PSA 40.46, QED 0.62
Compound (SMILES): CN1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIKey: NINBPJOROIHPNH-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 262.4, ALogP 1.98, HBA 2, HBD 0, PSA 23.55, QED 0.72