lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1C=C2CCc3ccccc3N2CC1
InChIKey: OPJKPSOLCGGXEW-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Compound was evaluated for the inhibition of human Steroid 5-alpha-reductase type 1 from recombinant CHO cells
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 199.25, ALogP 2.3, HBA 2, HBD 0, PSA 20.31, QED 0.64
Compound (SMILES): COc1ccc(-c2c(/C=C/C(=O)N[C@@H](C)CCCc3cccnc3)ccc3cc(OC)ccc23)cc1
InChIKey: XTLFMSOKGFZKDG-CAVPUYEOSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of [3H]PAF binding to platelet activating factor receptor citrate-treated dog blood
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 480.61, ALogP 6.46, HBA 4, HBD 1, PSA 60.45, QED 0.26
Compound (SMILES): CCCCC/C(=C\C=C\C(=O)N[C@@H](C)CCCc1cccnc1)c1ccc(OC)cc1
InChIKey: HLCHRSFXEXAMLU-JFIFMDGXSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of [3H]PAF binding to platelet activating factor receptor citrate-treated dog blood
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 420.6, ALogP 6.14, HBA 3, HBD 1, PSA 51.22, QED 0.24
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)c3ccc(/C=C/C(=O)O)cc3)ccc21
InChIKey: PKXWKCWUBFDHSQ-KPKJPENVSA-N
Target: Cytochrome P450 26B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR63
Assay: Inhibition of microsomal fraction of human CYP26B1 expressed in Sf9 cells using 9-cis-RA as substrate preincubated for 5 mins followed by NADPH addition measured after 5 mins by HPLC analysis in presence of rat P450 reductase
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 362.47, ALogP 5.36, HBA 2, HBD 1, PSA 54.37, QED 0.59
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCN1C(=O)c2cccc3c(CN4CCCCC4)c(O)cc(c23)C1=O
InChIKey: ICTBILHZNDIZIF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Ability to inhibit recombinant human histone deacetylase 1 (HDAC-1).
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 514.63, ALogP 4.91, HBA 6, HBD 3, PSA 115.97, QED 0.21
Compound (SMILES): Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCS(=O)(=O)CC2)n1
InChIKey: ACYSKLVNHYXHFU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 387.44, ALogP 2.48, HBA 7, HBD 1, PSA 103.76, QED 0.74
Compound (SMILES): CCc1c(Cc2ccccc2)n(CCOC)c(=O)[nH]c1=O
InChIKey: MKUBGFWKKXIGLC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 288.35, ALogP 1.34, HBA 4, HBD 1, PSA 64.09, QED 0.87
Compound (SMILES): O=C(c1cccc(Br)c1)c1oc2cc(O)ccc2c1-c1cccc2ccccc12
InChIKey: YQYHIWRVMCWUMB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06211
Assay: Binding to Estrogen receptor- alpha (ER alpha) receptor
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 443.3, ALogP 6.95, HBA 3, HBD 1, PSA 50.44, QED 0.31
Compound (SMILES): CN(C)CCCN(C(=O)/C=C/c1ccccc1)c1ccccc1SCc1ccccc1
InChIKey: OEVBXAZXDZJCOY-VHEBQXMUSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity against SMS-KAN cell membranes endogenously expressing Neuropeptide Y receptor type 2 using [125I]PYY as radioligand
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 430.62, ALogP 5.98, HBA 3, HBD 0, PSA 23.55, QED 0.29
Compound (SMILES): COCC(=O)N1CC(C(=O)NO)N(S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)Cc2ccccc21
InChIKey: UTFGYUICVDXOSK-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Concentration required in vitro to inhibit Matrix metalloprotease-1
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 546, ALogP 3.19, HBA 7, HBD 2, PSA 125.48, QED 0.34
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)OC1CCCCC1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: SEAHFUVNXDCRBF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 439.94, ALogP 5.72, HBA 5, HBD 0, PSA 57.53, QED 0.48
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)OCCNC(=O)OC(C)(C)C)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: CBEOOXYUBYSDTI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 500.98, ALogP 4.91, HBA 7, HBD 1, PSA 95.86, QED 0.37
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)Oc1ccc3ccccc3c1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: ILPCJHWABGATRT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 483.95, ALogP 6.6, HBA 5, HBD 0, PSA 57.53, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: VBXFKHHFSHCRHR-CPPNCWEISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity for human brain memapsin 2
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 704.91, ALogP 2.27, HBA 8, HBD 7, PSA 218.05, QED 0.11
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CS(C)(=O)=O)NC(=O)OC(C)(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: XLXYOWSUVOIWNA-KAPZOZIZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity for human brain memapsin 2
Measurement: Ki = 1129 nM (pChEMBL 5.949999809265137)
Descriptors: MW 640.84, ALogP 2.3, HBA 8, HBD 5, PSA 180, QED 0.18
Compound (SMILES): CSC[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: MWJGDTZPZCVPJM-MFHFOAAOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity for human brain memapsin 2
Measurement: Ki = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 707.98, ALogP 3.76, HBA 8, HBD 6, PSA 174.96, QED 0.13
Compound (SMILES): COc1ccccc1OCCNCCCC(=O)N1CCCOc2c1cnn(C)c2=O
InChIKey: JNZHYCSMZBPBFO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor using receptor binding assay
Measurement: IC50 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 416.48, ALogP 1.35, HBA 8, HBD 1, PSA 94.92, QED 0.62
Compound (SMILES): Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCOCC2)n1
InChIKey: FEKULGGHHZEMMU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 339.37, ALogP 3.08, HBA 6, HBD 1, PSA 78.85, QED 0.79
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)OCCc1ccccc1)cn2C(=O)c1ccc(Cl)cc1
InChIKey: FMPIKVDHIDEYBE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 447.92, ALogP 5.32, HBA 5, HBD 0, PSA 57.53, QED 0.36
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)O)c(C)n2Cc1ccc(Br)cc1
InChIKey: VYGRRQURXQHVSD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35355
Assay: Inhibition of Prostaglandin G/H synthase 2
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 388.26, ALogP 4.4, HBA 3, HBD 1, PSA 51.46, QED 0.71
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NNCc1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: BVGIEGKOFBSINK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 461.95, ALogP 4.66, HBA 5, HBD 2, PSA 72.36, QED 0.39
Compound (SMILES): CCOC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
InChIKey: COIRSVPTDJIIKY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 385.85, ALogP 4.41, HBA 5, HBD 0, PSA 57.53, QED 0.61
Compound (SMILES): CCCCOC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
InChIKey: ANRBLZZRYMCUQR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 413.9, ALogP 5.19, HBA 5, HBD 0, PSA 57.53, QED 0.39
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)NCc1cccc(NC(N)=O)c1
InChIKey: VJCSXAUENNDTNJ-KRWDZBQOSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Growth factor receptor bound protein 2 SH2 domain binding to phospho-EGFR by ELISA
Measurement: IC50 = 48660 nM (pChEMBL 4.309999942779541)
Descriptors: MW 450.39, ALogP 1.01, HBA 5, HBD 6, PSA 180.08, QED 0.31
Compound (SMILES): OC1(c2ccc3c(c2)OCO3)CCC(N2CCN(Cc3c(F)cccc3F)CC2)CC1
InChIKey: KSEMBINBVPEGSE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of the 5-hydroxytryptamine 1A receptor in rat dorsal raphe
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 430.5, ALogP 3.64, HBA 5, HBD 1, PSA 45.17, QED 0.8
Compound (SMILES): CC(C)N1CCN(CCNC(=O)n2c(=O)n(C3CC3)c3ccccc32)CC1
InChIKey: OOVLHGQOEXRBEL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Binding affinity against 5-hydroxytryptamine 4 receptor in guinea pig striatum using [3H]GR-113808 as radioligand
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 371.49, ALogP 1.72, HBA 6, HBD 1, PSA 62.51, QED 0.87
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)OCCN1CCOCC1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: GHUSVRWGRFRAKM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 470.95, ALogP 3.72, HBA 7, HBD 0, PSA 70, QED 0.49
Compound (SMILES): CCCCCCCCOC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
InChIKey: UFPZDYZMJGWJFG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 470.01, ALogP 6.75, HBA 5, HBD 0, PSA 57.53, QED 0.23
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)Oc1cc(C)cc(C)c1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: DKTMSWZWAXACFK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 461.95, ALogP 6.07, HBA 5, HBD 0, PSA 57.53, QED 0.27
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)Oc1cccc3ccccc13)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: AMBVARULQNIIGY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 483.95, ALogP 6.6, HBA 5, HBD 0, PSA 57.53, QED 0.21
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)Oc1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: QDAPTCCLPDRQOA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 433.89, ALogP 5.45, HBA 5, HBD 0, PSA 57.53, QED 0.31
Compound (SMILES): CCc1c(Cc2ccccc2)n(COCCO)c(=O)[nH]c1=O
InChIKey: WRMFDXOKLXKJJU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 304.35, ALogP 0.66, HBA 5, HBD 2, PSA 84.32, QED 0.74
Compound (SMILES): COc1ccccc1OCCNC(C)C(=O)N1CCCSc2c1cnn(C)c2=O
InChIKey: MNBDICNHKWTRMM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor using receptor binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 418.52, ALogP 1.67, HBA 8, HBD 1, PSA 85.69, QED 0.68
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCN1C(=O)c2cccc3cc(O)cc(c23)C1=O
InChIKey: IMXWDRAIHQOYTD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Ability to inhibit recombinant human histone deacetylase 1 (HDAC-1).
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 417.47, ALogP 3.92, HBA 5, HBD 3, PSA 112.73, QED 0.31
Compound (SMILES): Cn1ncc2c(c1=O)OCCCN2C(=O)CCNCCOc1cccc(Cl)c1
InChIKey: WQYZPYWSYKFXRQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor using receptor binding assay
Measurement: IC50 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 406.87, ALogP 1.61, HBA 7, HBD 1, PSA 85.69, QED 0.7
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NOCc1ccc([N+](=O)[O-])cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: UACAUPVKINRZBT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 507.93, ALogP 5, HBA 7, HBD 1, PSA 112.7, QED 0.27
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)OC(C)C)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: YCIPLRSQHFHPRU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 399.87, ALogP 4.79, HBA 5, HBD 0, PSA 57.53, QED 0.58
Compound (SMILES): CCCN(CCC)[C@@H]1CCn2c(C)ccc2C1
InChIKey: OAWCCPORHBJQQY-CQSZACIVSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: In vitro ability to displace [3H]SCH-23390 from bovine cloned Dopamine receptor D1 stably expressed in CHO cells.
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 234.39, ALogP 3.23, HBA 2, HBD 0, PSA 8.17, QED 0.76
Compound (SMILES): CCCN(CCC)[C@H]1CCn2c(CO)ccc2C1
InChIKey: FFZALGRQJRVCKO-ZDUSSCGKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: In vitro ability to displace [3H]SCH-23390 from bovine cloned Dopamine receptor D1 stably expressed in CHO cells.
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 250.39, ALogP 2.42, HBA 3, HBD 1, PSA 28.4, QED 0.84
Compound (SMILES): CCCN(CCC)[C@H]1CCn2ccc(C=O)c2C1
InChIKey: VELJFQQYEQHBOB-AWEZNQCLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: In vitro ability to displace [3H]SCH-23390 from bovine cloned Dopamine receptor D1 stably expressed in CHO cells.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 248.37, ALogP 2.74, HBA 3, HBD 0, PSA 25.24, QED 0.72
Compound (SMILES): CC(NCC(=O)O)P(=O)(O)O
InChIKey: JHBFOISHSQMPPH-UHFFFAOYSA-N
Target: 3-phosphoshikimate 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6D3
Assay: Tested for the inhibition against Escherichia coli 5-enolpyruvyl-shikimate-3-phosphate synthase
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 183.1, ALogP -0.82, HBA 3, HBD 4, PSA 106.86, QED 0.42
Compound (SMILES): CC(NCP(=O)(O)O)C(=O)O
InChIKey: RASUWBZHFDVNCQ-UHFFFAOYSA-N
Target: 3-phosphoshikimate 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6D3
Assay: Tested for the inhibition against Escherichia coli 5-enolpyruvyl-shikimate-3-phosphate synthase
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 183.1, ALogP -0.82, HBA 3, HBD 4, PSA 106.86, QED 0.42
Compound (SMILES): CCCCN1CCN(CCNC(=O)n2c(=O)n(C3CC3)c3ccccc32)CC1
InChIKey: WALCAXLVHKUXCV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Binding affinity against 5-hydroxytryptamine 4 receptor in guinea pig striatum using [3H]GR-113808 as radioligand
Measurement: Ki = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 385.51, ALogP 2.11, HBA 6, HBD 1, PSA 62.51, QED 0.79
Compound (SMILES): CCCN1CCN(CCNC(=O)n2c(=O)n(C3CC3)c3ccccc32)CC1
InChIKey: AKWCUHYNOGZWTQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Binding affinity against 5-hydroxytryptamine 4 receptor in guinea pig striatum using [3H]GR-113808 as radioligand
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 371.49, ALogP 1.72, HBA 6, HBD 1, PSA 62.51, QED 0.84
Compound (SMILES): CC1CN(CCc2ccccc2)CCC1N(C(=O)c1ccco1)c1ccccc1Cl
InChIKey: AUFUBWNAAOCRHM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Ability to displace [3H]naloxone from the Opioid receptor mu 1 isolated from the rat brain membranes.
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 422.96, ALogP 5.53, HBA 3, HBD 0, PSA 36.69, QED 0.52
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2C[C@H](c3cccc(C)c3)C[C@H](c3ccccc3)N(CC(=O)NC(C)(C)C)C2=O)c1
InChIKey: POOPTTIQXTUHMQ-WIIGKZCBSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity against cholecystokinin-B (CCK-B) receptor in cortex of male hartley guinea pig.
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 540.71, ALogP 5.86, HBA 3, HBD 3, PSA 90.54, QED 0.37
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2C[C@H](c3ccc(F)cc3)C[C@H](c3ccccc3)N(CC(=O)NC(C)(C)C)C2=O)c1
InChIKey: ZMTXZNHONYLRJA-HNPKZYAISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity against cholecystokinin-B (CCK-B) receptor in cortex of male hartley guinea pig.
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 544.67, ALogP 5.69, HBA 3, HBD 3, PSA 90.54, QED 0.37
Compound (SMILES): Cn1ncc2c(c1=O)OCCCN2C(=O)CNCC1COc2ccccc2O1
InChIKey: PNOHHHLWAUJKLP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor using receptor binding assay
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 386.41, ALogP 0.33, HBA 8, HBD 1, PSA 94.92, QED 0.81
Compound (SMILES): CCCN(CCC)[C@@H]1CCn2cc(C)cc2C1
InChIKey: SPZKFYULWLAAQF-CQSZACIVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition constant against [3H]-spiperone binding to human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 234.39, ALogP 3.23, HBA 2, HBD 0, PSA 8.17, QED 0.76
Compound (SMILES): O=NN(CC(=O)O)CP(=O)(O)O
InChIKey: BJYYBQPCMQGLLZ-UHFFFAOYSA-N
Target: 3-phosphoshikimate 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6D3
Assay: Tested for the inhibition against Escherichia coli 5-enolpyruvyl-shikimate-3-phosphate synthase versus phosphoenolpyruvate
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 198.07, ALogP -0.81, HBA 4, HBD 3, PSA 127.5, QED 0.3
Compound (SMILES): NN(CC(=O)O)CP(=O)(O)O
InChIKey: UBZRQDJNYGEMTF-UHFFFAOYSA-N
Target: 3-phosphoshikimate 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6D3
Assay: Tested for the inhibition against Escherichia coli 5-enolpyruvyl-shikimate-3-phosphate synthase versus phosphoenolpyruvate
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 184.09, ALogP -1.62, HBA 4, HBD 4, PSA 124.09, QED 0.23
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3ccccc3N(S(C)(=O)=O)CC2C(=O)NO)cc1
InChIKey: ZMVFZGHWXXXQJL-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Concentration required in vitro to inhibit Matrix metalloprotease-1
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 455.51, ALogP 0.54, HBA 7, HBD 2, PSA 133.32, QED 0.5
Compound (SMILES): CN1CCC(n2cnc(-c3ccc(F)cc3)c2-c2ccnc(NCc3ccccc3)n2)CC1
InChIKey: WXRMAQOBZQESSL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 442.54, ALogP 5.03, HBA 6, HBD 1, PSA 58.87, QED 0.45
Compound (SMILES): CCCCOCCOC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
InChIKey: VRMZXIXZKLVSAK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 457.95, ALogP 5.2, HBA 6, HBD 0, PSA 66.76, QED 0.31
Compound (SMILES): CCCCCCOC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
InChIKey: CKUMNNZMISUIQZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 441.96, ALogP 5.97, HBA 5, HBD 0, PSA 57.53, QED 0.3
Compound (SMILES): CCCN(CCC)[C@@H]1CCn2c(CO)ccc2C1
InChIKey: FFZALGRQJRVCKO-CYBMUJFWSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: In vitro ability to displace [3H]SCH-23390 from bovine cloned Dopamine receptor D1 stably expressed in CHO cells.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 250.39, ALogP 2.42, HBA 3, HBD 1, PSA 28.4, QED 0.84
Compound (SMILES): COc1ccc(C2(O)CCC(N3CCN(Cc4ccccc4)CC3)CC2)cc1
InChIKey: NRHFETWMELMFCQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of the 5-hydroxytryptamine 1A receptor in rat dorsal raphe
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 380.53, ALogP 3.64, HBA 4, HBD 1, PSA 35.94, QED 0.86
Compound (SMILES): O=C(c1ccsn1)C1CCCN1C(=O)C1CCCN1C(=O)OCc1ccccc1
InChIKey: CNKJANPFWDOCDF-UHFFFAOYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: In vitro inhibitory activity determined against prolyl oligopeptidase (PO) in human
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 413.5, ALogP 3.12, HBA 6, HBD 0, PSA 79.81, QED 0.7
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2C[C@H](c3ccccc3C)C[C@H](c3ccccc3)N(CC(=O)NC(C)C)C2=O)c1
InChIKey: MIUNVYQVNGDVKG-RFYMFKDESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity against cholecystokinin-B (CCK-B) receptor in cortex of male hartley guinea pig.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 526.68, ALogP 5.47, HBA 3, HBD 3, PSA 90.54, QED 0.38
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2C[C@H](c3ccccc3C)C[C@H](c3ccccc3)N(CC(=O)NC(C(C)(C)C)C(C)(C)C)C2=O)c1
InChIKey: IKGHLDDQNUJQBW-AVXDPSIRSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity against cholecystokinin-B (CCK-B) receptor in cortex of male hartley guinea pig.
Measurement: IC50 = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 610.84, ALogP 7.52, HBA 3, HBD 3, PSA 90.54, QED 0.26
Compound (SMILES): CCc1cccc(NC(=O)N[C@@H]2C[C@H](c3ccccc3C)C[C@H](c3ccccc3)N(CC(=O)NC3(C)CCCCC3)C2=O)c1
InChIKey: IJCWGELONBXZDR-PHCUSUGSSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity against cholecystokinin-B (CCK-B) receptor in cortex of male hartley guinea pig.
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 594.8, ALogP 7.03, HBA 3, HBD 3, PSA 90.54, QED 0.26
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NCCCCl)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: DZIBFEXFMHDKQR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 433.34, ALogP 4.59, HBA 4, HBD 1, PSA 60.33, QED 0.44
Compound (SMILES): CCCCCCCCCNC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
InChIKey: ZMWWNFQOZWABTB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 483.05, ALogP 6.71, HBA 4, HBD 1, PSA 60.33, QED 0.29
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: JAQGKXUEKGKTKX-HOTGVXAUSA-N
Target: Solute carrier family 15 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46059
Assay: Activation of human PEPT1 expressed in MDCK cells
Measurement: EC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 344.37, ALogP 0.78, HBA 5, HBD 5, PSA 132.88, QED 0.5
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: CGWAPUBOXJWXMS-HOTGVXAUSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 328.37, ALogP 1.07, HBA 4, HBD 4, PSA 112.65, QED 0.61
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)OC(C)(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: ZGVWYOCELUQYGV-GQYOZWOXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity for human brain memapsin 2
Measurement: Ki = 3134 nM (pChEMBL 5.5)
Descriptors: MW 605.78, ALogP 2.13, HBA 7, HBD 6, PSA 188.95, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)NCc1ccccc1
InChIKey: MOLFRSZYCOAPEA-JNPYCOQJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity for human brain memapsin 2
Measurement: Ki = 61.4 nM (pChEMBL 7.210000038146973)
Descriptors: MW 676.86, ALogP 1.64, HBA 8, HBD 7, PSA 218.05, QED 0.12
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CS(C)(=O)=O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: HQRXSCRNSOFDNU-MFHFOAAOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity for human brain memapsin 2
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 739.98, ALogP 2.44, HBA 9, HBD 6, PSA 209.1, QED 0.12
Compound (SMILES): CCCN(CCC)[C@H]1CCn2ccc(CO)c2C1
InChIKey: XBHUNPOHYIWVNE-AWEZNQCLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: In vitro ability to displace [3H]SCH-23390 from bovine cloned Dopamine receptor D1 stably expressed in CHO cells.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 250.39, ALogP 2.42, HBA 3, HBD 1, PSA 28.4, QED 0.84
Compound (SMILES): CCCN(CCC)[C@@H]1CCn2cccc2C1
InChIKey: BCXCDTKLXHURCX-CQSZACIVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition constant against [3H]-spiperone binding to human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 220.36, ALogP 2.92, HBA 2, HBD 0, PSA 8.17, QED 0.74
Compound (SMILES): CCC#CCC(C)OC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
InChIKey: YYLCQCOYNBBSIA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 451.95, ALogP 5.58, HBA 5, HBD 0, PSA 57.53, QED 0.36
Compound (SMILES): CCCCC#CCOC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
InChIKey: PFXLDPGFSGFXRS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 451.95, ALogP 5.58, HBA 5, HBD 0, PSA 57.53, QED 0.27
Compound (SMILES): CCCC/C=C/COC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
InChIKey: PRMMZPQWYQZPGL-BQYQJAHWSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 453.97, ALogP 6.13, HBA 5, HBD 0, PSA 57.53, QED 0.22
Compound (SMILES): CCCCn1cc([N+](=O)[O-])nc1C
InChIKey: QZJVHLRSLFVNTO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 183.21, ALogP 1.9, HBA 4, HBD 0, PSA 60.96, QED 0.53
Compound (SMILES): CCCN(CCC)[C@H]1CCn2c(C)ccc2C1
InChIKey: OAWCCPORHBJQQY-AWEZNQCLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: In vitro ability to displace [3H]SCH-23390 from bovine cloned Dopamine receptor D1 stably expressed in CHO cells.
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 234.39, ALogP 3.23, HBA 2, HBD 0, PSA 8.17, QED 0.76
Compound (SMILES): CCN(CC)C(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
InChIKey: ARRVMXXJRVPCAR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 412.92, ALogP 4.71, HBA 4, HBD 0, PSA 51.54, QED 0.59
Compound (SMILES): CNC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
InChIKey: QGCABQAETOQVCP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 370.84, ALogP 3.59, HBA 4, HBD 1, PSA 60.33, QED 0.76
Compound (SMILES): COC(C)C(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1C
InChIKey: ZKHJYMVGYOEDCF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Ability to displace [3H]naloxone from the Opioid receptor mu 1 isolated from the rat brain membranes.
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 380.53, ALogP 4.01, HBA 3, HBD 0, PSA 32.78, QED 0.73
Compound (SMILES): O=C(c1cc(-c2ccccc2)on1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIKey: HCFXIXXWTKYGAV-GOTSBHOMSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: In vitro inhibitory activity determined against prolyl oligopeptidase (PO) in human
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 473.53, ALogP 4.32, HBA 6, HBD 0, PSA 92.95, QED 0.5
Compound (SMILES): O=C(NC1CCCC1)c1ccccc1NCC1=NCCN1
InChIKey: MASRFDLCKBXBBM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist potency against cloned human alpha 1A adrenoceptor expressed in rat-1 fibroblasts.
Measurement: EC50 < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 286.38, ALogP 1.77, HBA 4, HBD 3, PSA 65.52, QED 0.77
Compound (SMILES): CCCCCCCOC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
InChIKey: PYBCHCVNKGZCOH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 455.98, ALogP 6.36, HBA 5, HBD 0, PSA 57.53, QED 0.26
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)OCCC1CCCCC1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: BLHPNIMFDNZQBZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 467.99, ALogP 6.36, HBA 5, HBD 0, PSA 57.53, QED 0.38
Compound (SMILES): O=C(NCCCCN1CCC[C@H]2c3cccc(O)c3CC[C@@H]21)c1ccc(-c2ccccc2)cc1
InChIKey: AIXVGZUOFPCOMV-XCZPVHLTSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at Dopamine receptor D3 expressed in CHO cells by [125I]iodosulpiride displacement.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 454.61, ALogP 5.76, HBA 3, HBD 2, PSA 52.57, QED 0.45
Compound (SMILES): CCCCCOC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
InChIKey: QTYWTQHCPSOERT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 427.93, ALogP 5.58, HBA 5, HBD 0, PSA 57.53, QED 0.35
Compound (SMILES): CCCOC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
InChIKey: JDZVFIPBSLTTBH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 399.87, ALogP 4.8, HBA 5, HBD 0, PSA 57.53, QED 0.56
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2C[C@H](c3ccccc3C)C[C@H](c3ccccc3)N(CC(=O)Nc3ccccc3C)C2=O)c1
InChIKey: KGFIYGFYTIJLRJ-XEUSQTKLSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity against cholecystokinin-B (CCK-B) receptor in cortex of male hartley guinea pig.
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 574.73, ALogP 6.89, HBA 3, HBD 3, PSA 90.54, QED 0.22
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2C[C@H](c3ccccc3C)C[C@H](c3ccccc3)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)c1
InChIKey: ORYPAZZFKOHPTB-OODHRNECSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity against cholecystokinin-B (CCK-B) receptor in cortex of male hartley guinea pig.
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 595.14, ALogP 7.23, HBA 3, HBD 3, PSA 90.54, QED 0.21
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2C[C@H](c3ccccc3C)C[C@H](c3ccccc3)N(CC(=O)Nc3cccc(Cl)c3)C2=O)c1
InChIKey: VZNMNXONBJOAFF-OODHRNECSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity against cholecystokinin-B (CCK-B) receptor in cortex of male hartley guinea pig.
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 595.14, ALogP 7.23, HBA 3, HBD 3, PSA 90.54, QED 0.21
Compound (SMILES): N#Cc1cc(-c2ccoc2)c2ccc(OCc3cc(C4(O)CCOCC4)ccn3)cc2c1
InChIKey: JWRBCMWYGFFHEL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of oxidation of arachidonic acid by human 5-Lipoxygenase using spectrophotometric assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 426.47, ALogP 4.94, HBA 6, HBD 1, PSA 88.51, QED 0.49
Compound (SMILES): CC1CN(CCc2cccs2)CCC1N(C(=O)c1ccco1)c1ccccc1
InChIKey: BLTSMIPUZBPCHW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Ability to displace [3H]naloxone from the Opioid receptor mu 1 isolated from the rat brain membranes.
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 394.54, ALogP 4.94, HBA 4, HBD 0, PSA 36.69, QED 0.59
Compound (SMILES): COc1cc(NC(=O)/C=C/c2ccc3ccccc3n2)ccc1-c1cnco1
InChIKey: GXYOXUMUYKDWBR-PKNBQFBNSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity of compound was evaluated against the Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 371.4, ALogP 4.55, HBA 5, HBD 1, PSA 77.25, QED 0.52
Compound (SMILES): COc1cc(NC(=O)/C=C/c2ccncc2)ccc1-c1cnco1
InChIKey: BOWWFVQCNMWDEZ-GORDUTHDSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity of compound was evaluated against the Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 321.34, ALogP 3.4, HBA 5, HBD 1, PSA 77.25, QED 0.73
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CCC2C3CCC4=CC(=O)CCN4C3=CC[C@@]21C
InChIKey: RNZZVODXMPJOQO-KEAYGVSJSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Compound was evaluated for the inhibition of human Steroid 5-alpha-reductase type 1 from recombinant CHO cells; No inhibition up to 10 uM concentration
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 356.51, ALogP 3.79, HBA 3, HBD 1, PSA 49.41, QED 0.78
Compound (SMILES): N#Cc1cc(-c2ccoc2)c2ccc(OCc3cccc(C4(O)CCOCC4)n3)cc2c1
InChIKey: NXWSHKALJVLTCA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Compound was evaluated for the potency to inhibit oxidation of arachidonic acid by human recombinant 5-Lipoxygenase using a spectrophotometric assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 426.47, ALogP 4.94, HBA 6, HBD 1, PSA 88.51, QED 0.49
Compound (SMILES): N#Cc1cc(-c2ccoc2)c2ccc(OCc3ccnc(C4(O)CCOCC4)c3)cc2c1
InChIKey: TZFLBFLRYWTQON-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Compound was evaluated for the potency to inhibit oxidation of arachidonic acid by human recombinant 5-Lipoxygenase using a spectrophotometric assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 426.47, ALogP 4.94, HBA 6, HBD 1, PSA 88.51, QED 0.49
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2C[C@H](c3ccccc3)C[C@H](c3cccc(C)c3)N(CC(=O)NC(C)(C)C)C2=O)c1
InChIKey: DXRCYRRBLUBBSH-WIIGKZCBSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity against cholecystokinin-B (CCK-B) receptor in cortex of male hartley guinea pig.
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 540.71, ALogP 5.86, HBA 3, HBD 3, PSA 90.54, QED 0.37
Compound (SMILES): Cc1ccc([C@@H]2C[C@H](c3ccccc3)N(CC(=O)NC(C)(C)C)C(=O)[C@H](NC(=O)Nc3cccc(C)c3)C2)cc1
InChIKey: RSXHCVGPXZSMBO-WIIGKZCBSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity against cholecystokinin-B (CCK-B) receptor in cortex of male hartley guinea pig.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 540.71, ALogP 5.86, HBA 3, HBD 3, PSA 90.54, QED 0.37
Compound (SMILES): O=C(c1ccccc1)c1oc2cc(O)ccc2c1-c1ccccc1
InChIKey: ALXVQIDUDZUKOQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06211
Assay: Binding to Estrogen receptor- alpha (ER alpha) receptor
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 314.34, ALogP 5.04, HBA 3, HBD 1, PSA 50.44, QED 0.54
Compound (SMILES): COc1cc(NC(=O)/C=C/c2ccccc2)ccc1-c1cnco1
InChIKey: GOQLBHMOLKQZSB-JXMROGBWSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity of compound was evaluated against the Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 320.35, ALogP 4, HBA 4, HBD 1, PSA 64.36, QED 0.72
Compound (SMILES): CC(C)(CS[C@H](CCc1ccccc1C(C)(C)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)CC(=O)O
InChIKey: AQCSHUUQIJHHLI-FQUAKNSKSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Concentration required for inhibition of binding of [3H]LTD4 to guinea pig lung membranes
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 588.21, ALogP 9.19, HBA 4, HBD 2, PSA 70.42, QED 0.17
Compound (SMILES): CC(CS[C@H](CCc1ccccc1C(C)(C)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)CC(=O)O
InChIKey: LYCPHHZEVQVAHK-WKGUZRRGSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Concentration required for inhibition of binding of [3H]LTD4 to guinea pig lung membranes
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 574.19, ALogP 8.8, HBA 4, HBD 2, PSA 70.42, QED 0.18
Compound (SMILES): CC(C)n1c(=O)n(C(=O)NN2CCN(C)CC2)c2ccccc21
InChIKey: LCRCZLMASNJEJA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR-113808 from 5-hydroxytryptamine 4 receptor in guinea pig striatum
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 317.39, ALogP 1.1, HBA 6, HBD 1, PSA 62.51, QED 0.9
Compound (SMILES): CN1CCN(CCCNC(=O)n2c(=O)n(C3CC3)c3ccccc32)CC1
InChIKey: NXDFWTVRBGJHMG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Binding affinity against 5-hydroxytryptamine 4 receptor in guinea pig striatum using [3H]GR-113808 as radioligand
Measurement: Ki = 39.7 nM (pChEMBL 7.400000095367432)
Descriptors: MW 357.46, ALogP 1.33, HBA 6, HBD 1, PSA 62.51, QED 0.82
Compound (SMILES): CN1CCN(CNC(=O)n2c(=O)n(C3CC3)c3ccccc32)CC1
InChIKey: CLWVDIOYXBAMQX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Binding affinity against 5-hydroxytryptamine 4 receptor in guinea pig striatum using [3H]GR-113808 as radioligand
Measurement: Ki = 49.4 nM (pChEMBL 7.309999942779541)
Descriptors: MW 329.4, ALogP 0.9, HBA 6, HBD 1, PSA 62.51, QED 0.91
Compound (SMILES): COc1cc(NC(=O)/C=C/c2cccc(F)c2)ccc1-c1cnco1
InChIKey: PJWHGINWDORWEW-VMPITWQZSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity of compound was evaluated against the Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 338.34, ALogP 4.14, HBA 4, HBD 1, PSA 64.36, QED 0.71
Compound (SMILES): O=c1c2ccccc2sn1Cc1ccccc1
InChIKey: GTTHESNNWLOVLD-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 using Ac-LDEVD-AMC as substrate assessed as accumulation of 7-AMC incubated for 10 mins followed by substrate addition measured for 10 mins by fluorimetric analysis
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 241.32, ALogP 3.11, HBA 3, HBD 0, PSA 22, QED 0.68
Compound (SMILES): O=c1c2ccccc2sn1-c1ccc([N+](=O)[O-])cc1
InChIKey: TZTYWSXJWHDMBM-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV2 NS2B-NS3 protease using Bz-Nle-Lys-Arg-Arg-AMC as substrate by spectrofluorometer analysis
Measurement: IC50 = 52700 nM (pChEMBL 4.28000020980835)
Descriptors: MW 272.29, ALogP 2.96, HBA 5, HBD 0, PSA 65.14, QED 0.53
Compound (SMILES): COc1cc(NC(=O)/C=C/c2ccc(F)cc2)ccc1-c1cnco1
InChIKey: ZTHABKVHJZHMGZ-RUDMXATFSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity of compound was evaluated against the Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 338.34, ALogP 4.14, HBA 4, HBD 1, PSA 64.36, QED 0.71
Compound (SMILES): CC(C)c1nc2[nH]c(N3CCOCC3)nc(Nc3ccc(C(F)(F)F)cc3)c-2n1
InChIKey: JACKHHYIOBRCDQ-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]NKA from the cloned human Tachykinin receptor 2 which has been expressed in baculovirus infected insect sf21 cells
Measurement: Ki = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 406.41, ALogP 4.03, HBA 6, HBD 2, PSA 78.96, QED 0.68
Compound (SMILES): CC(C)c1nc2[nH]c(N3CCC(O)(c4ccccc4)CC3)nc(Nc3ccc(Cl)cc3)c-2n1
InChIKey: PHTKAQLLQBJLJT-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]NKA from the cloned human Tachykinin receptor 2 which has been expressed in baculovirus infected insect sf21 cells
Measurement: Ki = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 462.99, ALogP 5.31, HBA 6, HBD 3, PSA 89.96, QED 0.37
Compound (SMILES): COc1ccccc1N(C(=O)c1ccco1)C1CCN(CCn2cnnn2)CC1C
InChIKey: YYBOYVIZMAMBAX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Ability to displace [3H]naloxone from the Opioid receptor mu 1 isolated from the rat brain membranes.
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 410.48, ALogP 2.33, HBA 8, HBD 0, PSA 89.52, QED 0.59
Compound (SMILES): COc1ccccc1N(C(=O)c1ccco1)C1CCN(CCc2ccccc2)CC1C
InChIKey: HPFQTJINQTUEHG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Ability to displace [3H]naloxone from the Opioid receptor mu 1 isolated from the rat brain membranes.
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 418.54, ALogP 4.89, HBA 4, HBD 0, PSA 45.92, QED 0.55
Compound (SMILES): Cc1ccccc1[C@@H]1C[C@H](c2ccccc2)N(CC(=O)NC(C)(C)C)C(=O)[C@H](NC(=O)Nc2cccc([N+](=O)[O-])c2)C1
InChIKey: QCYMJCRFLUNCBF-MLKSZZLFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity against cholecystokinin-B (CCK-B) receptor in cortex of male hartley guinea pig.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 571.68, ALogP 5.46, HBA 5, HBD 3, PSA 133.68, QED 0.26