lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1ccc(-c2cc(O)c(SCc3ccccc3)c(=O)o2)cc1
InChIKey: JKXWJXGTKZBEDD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV-1 protease(PR).
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 354.38, ALogP 4, HBA 5, HBD 2, PSA 87.74, QED 0.67
Compound (SMILES): O=c1cc(-c2ccccc2F)[nH]c2cc3c(cc12)OCO3
InChIKey: ZMYDAPJHGNEFGQ-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 283.26, ALogP 3.06, HBA 3, HBD 1, PSA 51.32, QED 0.75
Compound (SMILES): COc1ccc(-c2cc(O)c(SCc3ccccc3)c(=O)o2)cc1
InChIKey: LBSDTLGHJQKDCG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV-1 protease(PR).
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 340.4, ALogP 4.31, HBA 5, HBD 1, PSA 59.67, QED 0.7
Compound (SMILES): N=C(NCc1ccc(Cl)cc1)SCCCc1c[nH]cn1
InChIKey: UCAIEVHKDLMIFL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist potency against human histamine H3 receptor expressed in CHO cells was determined by GTPgamma-S-assay
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 308.84, ALogP 3.45, HBA 3, HBD 3, PSA 64.56, QED 0.43
Compound (SMILES): Oc1cc(-c2ccc3c(c2)OCO3)nc2cc3c(cc12)OCO3
InChIKey: UJFDVDLODPAIOW-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 309.28, ALogP 3.06, HBA 6, HBD 1, PSA 70.04, QED 0.74
Compound (SMILES): Cc1ccccc1CSc1c(O)cc(-c2ccccc2)oc1=O
InChIKey: VVTGJNZHDOHNMD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV-1 protease(PR).
Measurement: IC50 = 5370 nM (pChEMBL 5.269999980926514)
Descriptors: MW 324.4, ALogP 4.61, HBA 4, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): COC(=O)c1ccc(CSc2c(O)cc(-c3ccccc3)oc2=O)cc1
InChIKey: ATCBDXYOSWJKFZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV-1 protease(PR).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.41, ALogP 4.09, HBA 6, HBD 1, PSA 76.74, QED 0.54
Compound (SMILES): O=C(OC1CCCC1)c1ccccc1CSc1c(O)oc(-c2ccccc2)cc1=O
InChIKey: PACPPYWZVIEFQS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV-1 protease(PR).
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 422.5, ALogP 5.4, HBA 6, HBD 1, PSA 76.74, QED 0.42
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCCNC(=O)C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: WSIGXVIJXZJQQB-IPIYZFISSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]U-69593 binding to Opioid receptor kappa 1 of plasma membrane homogenates of guinea pig brain
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1373.67
Compound (SMILES): O=C(O)c1ccc(CSc2c(O)cc(-c3ccccc3)oc2=O)cc1
InChIKey: CMSRVCROZCDHEB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV-1 protease(PR).
Measurement: IC50 = 10210 nM (pChEMBL 4.989999771118164)
Descriptors: MW 354.38, ALogP 4, HBA 5, HBD 2, PSA 87.74, QED 0.67
Compound (SMILES): CCCN(CCC)[C@H]1Cc2c(O)cccc2C[C@H]1C
InChIKey: YRGIQICNKWCKCO-CJNGLKHVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro Inhibitory activity tested at 5-hydroxytryptamine 1A receptor binding site in rat
Measurement: IC50 = 774 nM (pChEMBL 6.110000133514404)
Descriptors: MW 261.41, ALogP 3.62, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): COc1cccc(-c2cc(O)c(SCc3ccccc3)c(=O)o2)c1
InChIKey: NVZVGKLRFXDTRT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV-1 protease(PR).
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 340.4, ALogP 4.31, HBA 5, HBD 1, PSA 59.67, QED 0.7
Compound (SMILES): CCc1cccc(-c2cc(O)c(SCc3ccccc3)c(=O)o2)c1
InChIKey: RLTSKEATBHZHGG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV-1 protease(PR).
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 338.43, ALogP 4.87, HBA 4, HBD 1, PSA 50.44, QED 0.67
Compound (SMILES): CC(C)COC(=O)c1ccccc1CSc1c(O)cc(-c2ccccc2)oc1=O
InChIKey: VPHUDHGCGKHEHT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV-1 protease(PR).
Measurement: IC50 = 619 nM (pChEMBL 6.210000038146973)
Descriptors: MW 410.49, ALogP 5.12, HBA 6, HBD 1, PSA 76.74, QED 0.43
Compound (SMILES): CC(C)(C)c1cc(C(=O)CCCC2CC2)cc2c1OCCC2(C)C
InChIKey: PGIRHMOXRXNJAD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 (COX-1).
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 328.5, ALogP 5.81, HBA 2, HBD 0, PSA 26.3, QED 0.64
Compound (SMILES): CCCC#CCCc1c[nH]cn1
InChIKey: UDXIRDIVFQGLKT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Inhibition of [3H]- N-alpha-methylhistamine from histamine H3 receptor
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 162.24, ALogP 2.15, HBA 1, HBD 1, PSA 28.68, QED 0.68
Compound (SMILES): C(#CCCC1CCCC1)CCc1c[nH]cn1
InChIKey: XFHACGZTJUJXHB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Inhibition of [3H]- N-alpha-methylhistamine from histamine H3 receptor
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 216.33, ALogP 3.32, HBA 1, HBD 1, PSA 28.68, QED 0.77
Compound (SMILES): C(#CCCc1c[nH]cn1)CCCCc1ccccc1
InChIKey: MSBRTBBFZFRZEJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Inhibition of [3H]- N-alpha-methylhistamine from histamine H3 receptor
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 252.36, ALogP 3.76, HBA 1, HBD 1, PSA 28.68, QED 0.62
Compound (SMILES): CC(C)(C)CCC#CCCc1c[nH]cn1
InChIKey: CNQBABLURIQXNU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Inhibition of [3H]- N-alpha-methylhistamine from histamine H3 receptor
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 204.32, ALogP 3.17, HBA 1, HBD 1, PSA 28.68, QED 0.75
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCCNC(=O)C[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: WSIGXVIJXZJQQB-IKCYIKGESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]U-69593 binding to Opioid receptor kappa 1 of plasma membrane homogenates of guinea pig brain
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 1373.67
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCNC(=O)C[C@@H](NC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCN=C(N)N)C(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: DTOXTAPVGGMSBI-DVDZSZLESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]U-69593 binding to Opioid receptor kappa 1 of plasma membrane homogenates of guinea pig brain
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1373.67
Compound (SMILES): Cc1ccc(CSc2c(O)cc(-c3ccccc3)oc2=O)cc1
InChIKey: PTTRVYOYJOLXDP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV-1 protease(PR).
Measurement: IC50 = 4580 nM (pChEMBL 5.340000152587891)
Descriptors: MW 324.4, ALogP 4.61, HBA 4, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): O=c1cc(-c2ccccc2)oc(O)c1SCc1ccc2c(c1)OCCO2
InChIKey: GGCDFMJEDCGRMB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV-1 protease(PR).
Measurement: IC50 = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 368.41, ALogP 4.08, HBA 6, HBD 1, PSA 68.9, QED 0.7
Compound (SMILES): COC(=O)c1cccc(CSc2c(O)cc(-c3ccccc3)oc2=O)c1
InChIKey: JZOSCTVIJMKEOM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV-1 protease(PR).
Measurement: IC50 = 19330 nM (pChEMBL 4.710000038146973)
Descriptors: MW 368.41, ALogP 4.09, HBA 6, HBD 1, PSA 76.74, QED 0.54
Compound (SMILES): O=c1cc(-c2ccc3c(c2)OCO3)oc(O)c1SCc1ccccc1
InChIKey: RZFDFYFFZDAYTQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV-1 protease(PR).
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 354.38, ALogP 4.03, HBA 6, HBD 1, PSA 68.9, QED 0.71
Compound (SMILES): CCCN(CCC)[C@H]1Cc2c(O)cccc2C[C@@H]1C
InChIKey: YRGIQICNKWCKCO-BBRMVZONSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory activity tested in vitro at 5-hydroxytryptamine 1A receptor binding site in rat
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 261.41, ALogP 3.62, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CC[C@@H](C)[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H](N)Cc2ccc(O)cc2)CCCCNC(=O)C[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](CCCCN)C(N)=O)NC1=O
InChIKey: AAMCVRWFZKNHTH-AKSNCSMTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]U-69593 binding to Opioid receptor kappa 1 of plasma membrane homogenates of guinea pig brain
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1317.57
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCNC(=O)C[C@H](NC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCN=C(N)N)C(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: DTOXTAPVGGMSBI-OCVCKPGLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]U-69593 binding to Opioid receptor kappa 1 of plasma membrane homogenates of guinea pig brain
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 1373.67
Compound (SMILES): O=c1cc(-c2cccc(Cl)c2)oc(O)c1SCc1ccccc1
InChIKey: YORJVJGEHDBEKQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV-1 protease(PR).
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 344.82, ALogP 4.96, HBA 4, HBD 1, PSA 50.44, QED 0.68
Compound (SMILES): Cc1cccc(-c2cc(O)c(SCc3ccccc3)c(=O)o2)c1
InChIKey: LXFQYMRGGBXRFR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV-1 protease(PR).
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 324.4, ALogP 4.61, HBA 4, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): C(#CCCC1CCCCC1)CCc1c[nH]cn1
InChIKey: LATXTZVCBBIDBM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Inhibition of [3H]- N-alpha-methylhistamine from histamine H3 receptor
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 230.35, ALogP 3.71, HBA 1, HBD 1, PSA 28.68, QED 0.78
Compound (SMILES): Cc1cccc(CSc2c(O)cc(-c3ccccc3)oc2=O)c1
InChIKey: WMSBSVNHGFBMSQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV-1 protease(PR).
Measurement: IC50 = 8540 nM (pChEMBL 5.070000171661377)
Descriptors: MW 324.4, ALogP 4.61, HBA 4, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): CC(C)OC(=O)c1ccccc1CSc1c(O)cc(-c2ccccc2)oc1=O
InChIKey: OFYLNXRFGPWUMR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV-1 protease(PR).
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 396.46, ALogP 4.87, HBA 6, HBD 1, PSA 76.74, QED 0.47
Compound (SMILES): O=c1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)oc(O)c1SCc1ccccc1
InChIKey: GTGDVPXESDYKTH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV-1 protease(PR).
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 446.37, ALogP 6.34, HBA 4, HBD 1, PSA 50.44, QED 0.38
Compound (SMILES): Cc1cc(C)cc(-c2cc(O)c(SCc3ccccc3)c(=O)o2)c1
InChIKey: WTBSHZPSBBMFFV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV-1 protease(PR).
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 338.43, ALogP 4.92, HBA 4, HBD 1, PSA 50.44, QED 0.69
Compound (SMILES): c1ccc(Cc2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: JQTXWEHBUDESJC-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined against Leukotriene A4 hydrolase
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 281.4, ALogP 3.75, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CCCCC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CCN2C
InChIKey: VVYDUAYNVQZALE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 (COX-1).
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 315.5, ALogP 5.47, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): O=C(O)c1cccc(CSc2c(O)cc(-c3ccccc3)oc2=O)c1
InChIKey: KXQAQVRISJETLZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV-1 protease(PR).
Measurement: IC50 = 6150 nM (pChEMBL 5.210000038146973)
Descriptors: MW 354.38, ALogP 4, HBA 5, HBD 2, PSA 87.74, QED 0.67
Compound (SMILES): Cc1ccccc1-c1cc(O)c(SCc2ccccc2)c(=O)o1
InChIKey: VENKRQMGDZPEIV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV-1 protease(PR).
Measurement: IC50 = 14160 nM (pChEMBL 4.849999904632568)
Descriptors: MW 324.4, ALogP 4.61, HBA 4, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): c1ccc2c(NCCN3CCCCC3)ccnc2c1
InChIKey: KPSFNCKPJLRCDE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Affinity for displacement of [125I]iodoproxyfan from human histamine H3 receptors stably expressed in CHO cells
Measurement: Ki = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 255.36, ALogP 3.13, HBA 3, HBD 1, PSA 28.16, QED 0.91
Compound (SMILES): COC(=O)c1ccccc1CSc1c(O)cc(-c2ccccc2)oc1=O
InChIKey: NFAHMRNMLQFERA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV-1 protease(PR).
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 368.41, ALogP 4.09, HBA 6, HBD 1, PSA 76.74, QED 0.54
Compound (SMILES): O=C(O)[C@@H]1C[C@H]2C[C@@H](CCc3nn[nH]n3)CC[C@H]2CN1
InChIKey: ZXFRFPSZAKNPQQ-YTWAJWBKSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Ability to displace binding of [3H]AMPA to recombinant human Ionotropic glutamate receptor AMPA 1
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 279.34, ALogP 0.61, HBA 5, HBD 3, PSA 103.79, QED 0.75
Compound (SMILES): CC1(C)COc2c(C3CCCC3)cc(C(=O)CCCC3CC3)cc21
InChIKey: DQBUVASGOMAQID-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 (COX-1).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.48, ALogP 5.78, HBA 2, HBD 0, PSA 26.3, QED 0.62
Compound (SMILES): CCC1(C)COc2ccc(C(=O)CCCC3CC3)cc21
InChIKey: JPIGIUVXKZACAJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 (COX-1).
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 272.39, ALogP 4.51, HBA 2, HBD 0, PSA 26.3, QED 0.71
Compound (SMILES): O=C(O)c1ccccc1CSc1c(O)cc(-c2ccccc2)oc1=O
InChIKey: MXCYPPNQAULBAA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV-1 protease(PR).
Measurement: IC50 = 24760 nM (pChEMBL 4.610000133514404)
Descriptors: MW 354.38, ALogP 4, HBA 5, HBD 2, PSA 87.74, QED 0.67
Compound (SMILES): O=c1cc(-c2cccc(OC(F)(F)F)c2)oc(O)c1SCc1ccccc1
InChIKey: ZAEXJVOWDRJUDP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV-1 protease(PR).
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 394.37, ALogP 5.2, HBA 5, HBD 1, PSA 59.67, QED 0.6
Compound (SMILES): O=c1cc(-c2cccc(C(F)(F)F)c2)oc(O)c1SCc1ccccc1
InChIKey: LUSJLLQHBPFMCF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV-1 protease(PR).
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 378.37, ALogP 5.32, HBA 4, HBD 1, PSA 50.44, QED 0.62
Compound (SMILES): O=c1cc(-c2ccccc2Cl)oc(O)c1SCc1ccccc1
InChIKey: SFDZAIDMCIPPMR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV-1 protease(PR).
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 344.82, ALogP 4.96, HBA 4, HBD 1, PSA 50.44, QED 0.68
Compound (SMILES): c1ccc(Cc2ccc(OCCn3cnc4ncccc43)cc2)cc1
InChIKey: HLOMVSNDAIQETB-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: In vitro inhibition of recombinant human leukotriene A4 hydrolase.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 329.4, ALogP 4.1, HBA 4, HBD 0, PSA 39.94, QED 0.53
Compound (SMILES): c1ccc(Cc2ccc(OCCn3cnc4ccncc43)cc2)cc1
InChIKey: MDMHJPYAEOUPIP-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: In vitro inhibition of recombinant human leukotriene A4 hydrolase.
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 329.4, ALogP 4.1, HBA 4, HBD 0, PSA 39.94, QED 0.53
Compound (SMILES): O=c1cc(-c2ccccc2O)oc(O)c1SCc1ccccc1
InChIKey: ZVKLXBGAMYJVLE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV-1 protease(PR).
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 326.37, ALogP 4.01, HBA 5, HBD 2, PSA 70.67, QED 0.71
Compound (SMILES): Cc1cnc2ccccc2c1NCCCN1CCCCC1
InChIKey: AEFHCZSZYOUTHK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Affinity for displacement of [125I]iodoproxyfan from human histamine H3 receptors stably expressed in CHO cells
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 283.42, ALogP 3.83, HBA 3, HBD 1, PSA 28.16, QED 0.85
Compound (SMILES): CN(CCCN1CCCCC1)c1c2c(nc3ccccc13)CCCC2
InChIKey: OPIYSQMEONMIPR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Affinity for displacement of [125I]iodoproxyfan from human histamine H3 receptors stably expressed in CHO cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 337.51, ALogP 4.43, HBA 3, HBD 0, PSA 19.37, QED 0.8
Compound (SMILES): c1ccc2c(NCCN3CCCCC3)c3c(nc2c1)CCCC3
InChIKey: WGEJVJPDALKEOC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Affinity for displacement of [125I]iodoproxyfan from human histamine H3 receptors stably expressed in CHO cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 309.46, ALogP 4.01, HBA 3, HBD 1, PSA 28.16, QED 0.92
Compound (SMILES): O=C(NCCCCOc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1)C(F)(F)F
InChIKey: BVASVOATLGXWDS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 510.52, ALogP 5.79, HBA 6, HBD 2, PSA 85.37, QED 0.25
Compound (SMILES): c1ccc(Cc2ccc(OCCn3cnc4cncnc43)cc2)cc1
InChIKey: ALHGETGEYIKBER-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: In vitro inhibition of recombinant human leukotriene A4 hydrolase.
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 330.39, ALogP 3.5, HBA 5, HBD 0, PSA 52.83, QED 0.54
Compound (SMILES): c1ccc(Cc2ccc(OCCn3ccnc3)cc2)cc1
InChIKey: MWFRKGOVHDYIDY-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: In vitro inhibition of recombinant human leukotriene A4 hydrolase.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 278.36, ALogP 3.55, HBA 3, HBD 0, PSA 27.05, QED 0.69
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CCOCC1
InChIKey: STNFCUFBMSVMBL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory activity against Epidermal growth factor receptor (EGFR-TK) from A431 vulval squamous carcinoma cells using TKI assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 432.88, ALogP 3.89, HBA 7, HBD 1, PSA 68.74, QED 0.61
Compound (SMILES): c1ccc(Cc2ccc(OCCn3ccc4ncnc-4c3)cc2)cc1
InChIKey: WQQHDNYIFNAYIU-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: In vitro inhibition of recombinant human leukotriene A4 hydrolase.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 329.4, ALogP 4.05, HBA 4, HBD 0, PSA 39.94, QED 0.54
Compound (SMILES): Cc1onc(O)c1C[C@@H](N)C(=O)O
InChIKey: UUDAMDVQRQNNHZ-RXMQYKEDSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 186.17, ALogP -0.36, HBA 5, HBD 3, PSA 109.58, QED 0.59
Compound (SMILES): Clc1ccc2c(NCCCCCN3CCCCC3)ccnc2c1
InChIKey: OYIDGNVXLKBYMS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Affinity for displacement of [125I]iodoproxyfan from human histamine H3 receptors stably expressed in CHO cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 331.89, ALogP 4.96, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): c1ccc2c(NCCCN3CCCCC3)c3c(nc2c1)CCCC3
InChIKey: SYYDKSAZFGXESM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Affinity for displacement of [125I]iodoproxyfan from human histamine H3 receptors stably expressed in CHO cells
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 323.48, ALogP 4.4, HBA 3, HBD 1, PSA 28.16, QED 0.83
Compound (SMILES): Clc1ccc2c(Nc3ccc(OCCCN4CCCCC4)cc3)ccnc2c1
InChIKey: KQQJOBYYDOVVTN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Affinity for displacement of [125I]iodoproxyfan from human histamine H3 receptors stably expressed in CHO cells
Measurement: Ki = 0.086 nM (pChEMBL 10.069999694824219)
Descriptors: MW 395.93, ALogP 5.89, HBA 4, HBD 1, PSA 37.39, QED 0.51
Compound (SMILES): Clc1ccc2c(NCCCCCCN3CCCCC3)ccnc2c1
InChIKey: MZYVSWGTJQFSPP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Affinity for displacement of [125I]iodoproxyfan from human histamine H3 receptors stably expressed in CHO cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 345.92, ALogP 5.35, HBA 3, HBD 1, PSA 28.16, QED 0.65
Compound (SMILES): O=C(c1ccc(OCCCc2c[nH]cn2)cc1)C1CC1
InChIKey: ACQBHJXEAYTHCY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist potency against human histamine H3 receptor expressed in CHO cells was determined by GTPgamma-S-assay
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 270.33, ALogP 3.01, HBA 3, HBD 1, PSA 54.98, QED 0.62
Compound (SMILES): Clc1ccc2c(NCCCCCCCCCCN3CCCCC3)ccnc2c1
InChIKey: HBQMAHGGHPNVQS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Affinity for displacement of [125I]iodoproxyfan from human histamine H3 receptors stably expressed in CHO cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 402.03, ALogP 6.91, HBA 3, HBD 1, PSA 28.16, QED 0.39
Compound (SMILES): c1ccc2c(NCCCN3CCCCC3)ccnc2c1
InChIKey: BVSJYYGMUXJMTE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Affinity for displacement of [125I]iodoproxyfan from human histamine H3 receptors stably expressed in CHO cells
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 269.39, ALogP 3.52, HBA 3, HBD 1, PSA 28.16, QED 0.84
Compound (SMILES): c1ccc2c(NCCCc3ccc(OCCCN4CCCCC4)cc3)c3c(nc2c1)CCCC3
InChIKey: RUKMQESGYBPCTL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Affinity for displacement of [125I]iodoproxyfan from human histamine H3 receptors stably expressed in CHO cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 457.66, ALogP 6.41, HBA 4, HBD 1, PSA 37.39, QED 0.36
Compound (SMILES): c1ccc(Cc2ccc(OCCn3cnc4cnccc43)cc2)cc1
InChIKey: HRSCJJRUTINXNA-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: In vitro inhibition of recombinant human leukotriene A4 hydrolase.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 329.4, ALogP 4.1, HBA 4, HBD 0, PSA 39.94, QED 0.53
Compound (SMILES): [O-][n+]1ccc2c(c1)ncn2CCOc1ccc(Cc2ccccc2)cc1
InChIKey: ICTVSDYXPCZKDH-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: In vitro inhibition of recombinant human leukotriene A4 hydrolase.
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 345.4, ALogP 3.34, HBA 4, HBD 0, PSA 53.99, QED 0.4
Compound (SMILES): [O-][n+]1ccc2ncn(CCOc3ccc(Cc4ccccc4)cc3)c2c1
InChIKey: OBCNLXQJCDOCAL-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: In vitro inhibition of recombinant human leukotriene A4 hydrolase.
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 345.4, ALogP 3.34, HBA 4, HBD 0, PSA 53.99, QED 0.4
Compound (SMILES): c1ccc2c(NCCCCc3ccc(OCCCN4CCCCC4)cc3)c3c(nc2c1)CCCC3
InChIKey: BLTJGVWWJCNJJL-UHFFFAOYSA-N
Target: Histamine N-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01984
Assay: Inhibition of rat kidney Histamine N-Methyltransferase (HMT) activity determined by the formation of N-methyl-histamine
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 471.69, ALogP 6.8, HBA 4, HBD 1, PSA 37.39, QED 0.31
Compound (SMILES): c1ccc(Cc2ccc(OCCn3cccc4ncnc3-4)cc2)cc1
InChIKey: JPJGXLPIGIIQQS-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: In vitro inhibition of recombinant human leukotriene A4 hydrolase.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 329.4, ALogP 4.05, HBA 4, HBD 0, PSA 39.94, QED 0.54
Compound (SMILES): c1ccc(Cc2ccc(OCCn3cnc4ccccc43)cc2)cc1
InChIKey: BLAISEDTHHUALY-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: In vitro inhibition of recombinant human leukotriene A4 hydrolase.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 328.42, ALogP 4.71, HBA 3, HBD 0, PSA 27.05, QED 0.51
Compound (SMILES): c1ccc2c(NCCCCCCN3CCCCC3)c3c(nc2c1)CCCC3
InChIKey: QZXLFYRPFVFZIY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Affinity for displacement of [125I]iodoproxyfan from human histamine H3 receptors stably expressed in CHO cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 365.57, ALogP 5.57, HBA 3, HBD 1, PSA 28.16, QED 0.62
Compound (SMILES): c1ccc2c(NCCCCN3CCCCC3)ccnc2c1
InChIKey: XPGYGUPYXYKRIT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Affinity for displacement of [125I]iodoproxyfan from human histamine H3 receptors stably expressed in CHO cells
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 283.42, ALogP 3.91, HBA 3, HBD 1, PSA 28.16, QED 0.81
Compound (SMILES): c1ccc(Cc2ccc(OCCn3cnc4ncncc43)cc2)cc1
InChIKey: LGNCOJQLGUGHLV-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: In vitro inhibition of recombinant human leukotriene A4 hydrolase.
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 330.39, ALogP 3.5, HBA 5, HBD 0, PSA 52.83, QED 0.54
Compound (SMILES): c1ccc(Cc2ccc(OCCn3cnc4cccnc43)cc2)cc1
InChIKey: NWOUKUYIHNVVRG-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: In vitro inhibition of recombinant human leukotriene A4 hydrolase.
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 329.4, ALogP 4.1, HBA 4, HBD 0, PSA 39.94, QED 0.53
Compound (SMILES): c1ccc(Cc2ccc(OCCn3cncc4ncnc3-4)cc2)cc1
InChIKey: YLVHOIHLBUELSW-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: In vitro inhibition of recombinant human leukotriene A4 hydrolase.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 330.39, ALogP 3.45, HBA 5, HBD 0, PSA 52.83, QED 0.54
Compound (SMILES): c1ccc2c(NCCCCc3ccc(OCCCN4CCCCC4)cc3)ccnc2c1
InChIKey: IDIWNMVUKUTAIK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Affinity for displacement of [125I]iodoproxyfan from human histamine H3 receptors stably expressed in CHO cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 417.6, ALogP 5.92, HBA 4, HBD 1, PSA 37.39, QED 0.39
Compound (SMILES): COc1ccc2[nH]c(-c3ccccc3)c(CCNC(C)=O)c2c1
InChIKey: OFCLARYYBGKCHN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 308.38, ALogP 3.52, HBA 2, HBD 2, PSA 54.12, QED 0.76
Compound (SMILES): c1ccc2c(NCCCc3ccc(OCCCN4CCCCC4)cc3)ccnc2c1
InChIKey: CZZFMTVEVADYHA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Affinity for displacement of [125I]iodoproxyfan from human histamine H3 receptors stably expressed in CHO cells
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 403.57, ALogP 5.53, HBA 4, HBD 1, PSA 37.39, QED 0.45
Compound (SMILES): O=C(NCCc1c(-c2ccccc2)[nH]c2ccccc12)C1CCC1
InChIKey: DIPKDRNYKMLLCS-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity was measured against cloned human Melatonin receptor type 1A subtype stably expressed in rat fibroblasts NIH3T3 cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 318.42, ALogP 4.29, HBA 1, HBD 2, PSA 44.89, QED 0.72
Compound (SMILES): CN(CCN1CCCCC1)c1ccnc2ccccc12
InChIKey: ZPRYWHQVVOHBQV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Affinity for displacement of [125I]iodoproxyfan from human histamine H3 receptors stably expressed in CHO cells
Measurement: Ki = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 269.39, ALogP 3.16, HBA 3, HBD 0, PSA 19.37, QED 0.85
Compound (SMILES): Clc1ccc2c(NCCCCN3CCCCC3)ccnc2c1
InChIKey: BVJHQKCCYXTXLO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Affinity for displacement of [125I]iodoproxyfan from human histamine H3 receptors stably expressed in CHO cells
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 317.86, ALogP 4.57, HBA 3, HBD 1, PSA 28.16, QED 0.79
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1
InChIKey: AAKJLRGGTJKAMG-UHFFFAOYSA-N
Target: SRSF protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SB4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SRPK1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 393.44, ALogP 3.41, HBA 7, HBD 1, PSA 74.73, QED 0.42
Compound (SMILES): c1ccc(Cc2ccc(OCCn3cnc4ncnc-4c3)cc2)cc1
InChIKey: FKCQDIRDVPIYFO-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: In vitro inhibition of recombinant human leukotriene A4 hydrolase.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 330.39, ALogP 3.45, HBA 5, HBD 0, PSA 52.83, QED 0.54
Compound (SMILES): O=c1cc(-c2ccc3c(c2)OCCO3)oc(O)c1SCc1ccccc1
InChIKey: ZWZFDBPAUNAQSF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV-1 protease(PR).
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 368.41, ALogP 4.08, HBA 6, HBD 1, PSA 68.9, QED 0.7
Compound (SMILES): Cc1cc2c(s1)Nc1ccc(F)cc1N=C2N1CCN(C)CC1
InChIKey: JBHUBOISLBWHAR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to dopamine receptor D2 from rat brain striatum
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 330.43, ALogP 3.58, HBA 5, HBD 1, PSA 30.87, QED 0.8
Compound (SMILES): Clc1ccc2c(NCCCN3CCCCC3)ccnc2c1
InChIKey: XFJHUZRGYVDSES-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Affinity for displacement of [125I]iodoproxyfan from human histamine H3 receptors stably expressed in CHO cells
Measurement: Ki = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 303.84, ALogP 4.18, HBA 3, HBD 1, PSA 28.16, QED 0.84
Compound (SMILES): N#Cc1ccc2c(ncn2CCOc2ccc(Cc3ccccc3)cc2)n1
InChIKey: JWKUNIZVUVRCMJ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: In vitro inhibition of recombinant human leukotriene A4 hydrolase.
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 354.41, ALogP 3.97, HBA 5, HBD 0, PSA 63.73, QED 0.53
Compound (SMILES): CN(CCCN1CCCCC1)c1ccnc2ccccc12
InChIKey: KKGHRHPKAMJQRJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Affinity for displacement of [125I]iodoproxyfan from human histamine H3 receptors stably expressed in CHO cells
Measurement: Ki = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 283.42, ALogP 3.55, HBA 3, HBD 0, PSA 19.37, QED 0.84
Compound (SMILES): c1ccc2c(NCCc3ccc(OCCCN4CCCCC4)cc3)c3c(nc2c1)CCCC3
InChIKey: IBPWGZKZWJYGLA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Affinity for displacement of [125I]iodoproxyfan from human histamine H3 receptors stably expressed in CHO cells
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 443.64, ALogP 6.02, HBA 4, HBD 1, PSA 37.39, QED 0.41
Compound (SMILES): COc1ccc(C(=O)OC[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1
InChIKey: DTSMPTXIOQHBJW-OIKPOIBNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Evaluated for inhibition against thrombin
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 638.77, ALogP 2.52, HBA 8, HBD 4, PSA 187.67, QED 0.1
Compound (SMILES): CS(=O)(=O)CCNCCCOc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1
InChIKey: PFBNCPMUCGZALP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 506.63, ALogP 4.36, HBA 8, HBD 2, PSA 102.44, QED 0.26
Compound (SMILES): CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: BCFGMOOMADDAQU-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of His-tagged human HER2 (676 to 1255 residues) expressed in baculovirus after 1 hr by Z-lyte assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 581.07, ALogP 6.14, HBA 8, HBD 2, PSA 106.35, QED 0.18
Compound (SMILES): Cc1cnc2ccccc2c1NCCCCCCN1CCCCC1
InChIKey: DDWXFEAPUBSMTJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Affinity for displacement of [125I]iodoproxyfan from human histamine H3 receptors stably expressed in CHO cells
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 325.5, ALogP 5, HBA 3, HBD 1, PSA 28.16, QED 0.69
Compound (SMILES): c1ccc2c(NCCCCCCN3CCCCC3)ccnc2c1
InChIKey: VREKMFZBCCQMDZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Affinity for displacement of [125I]iodoproxyfan from human histamine H3 receptors stably expressed in CHO cells
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 311.47, ALogP 4.69, HBA 3, HBD 1, PSA 28.16, QED 0.72
Compound (SMILES): N#Cc1nccc2c1ncn2CCOc1ccc(Cc2ccccc2)cc1
InChIKey: SVQCCXKKUOSWOB-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: In vitro inhibition of recombinant human leukotriene A4 hydrolase.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 354.41, ALogP 3.97, HBA 5, HBD 0, PSA 63.73, QED 0.53
Compound (SMILES): Cc1cc(-c2cc(O)c(SCc3ccccc3)c(=O)o2)cc(C)c1O
InChIKey: AGGZKTQUDDBSTB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV-1 protease(PR).
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 354.43, ALogP 4.63, HBA 5, HBD 2, PSA 70.67, QED 0.67
Compound (SMILES): COc1ccc(-c2cc(O)c(SCc3ccccc3)c(=O)o2)cc1C
InChIKey: QLGTWJKXHLSDJJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV-1 protease(PR).
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 354.43, ALogP 4.62, HBA 5, HBD 1, PSA 59.67, QED 0.68
Compound (SMILES): Clc1ccc2c(NCCCCCCCCCCCCN3CCCCC3)ccnc2c1
InChIKey: CTBQWSSPGINCLL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Affinity for displacement of [125I]iodoproxyfan from human histamine H3 receptors stably expressed in CHO cells
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 430.08, ALogP 7.69, HBA 3, HBD 1, PSA 28.16, QED 0.31
Compound (SMILES): Clc1ccc2c(NCCc3ccc(OCCCN4CCCCC4)cc3)ccnc2c1
InChIKey: KFFMRYQMDWYABB-UHFFFAOYSA-N
Target: Histamine N-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01984
Assay: Inhibition of rat kidney Histamine N-Methyltransferase (HMT) activity determined by the formation of N-methyl-histamine
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 423.99, ALogP 5.8, HBA 4, HBD 1, PSA 37.39, QED 0.44
Compound (SMILES): CN(CCCOc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1)CCS(C)(=O)=O
InChIKey: XOQKZEMXCAEBHU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 520.66, ALogP 4.7, HBA 8, HBD 1, PSA 93.65, QED 0.25
Compound (SMILES): C=CCOc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1
InChIKey: PNZSTSKDYDRMIY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 383.45, ALogP 5.52, HBA 5, HBD 1, PSA 56.27, QED 0.41
Compound (SMILES): COc1ccc2[nH]cc(CCO)c2c1
InChIKey: QLWKTGDEPLRFAT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory effect on Bufuralol 1'-hydroxylation by human liver microsomes (Ki = apparent inhibition constant)
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 191.23, ALogP 1.71, HBA 2, HBD 2, PSA 45.25, QED 0.78
Compound (SMILES): Nc1ccc2c(=O)[nH][nH]c(=O)c2c1
InChIKey: HUDPLKWXRLNSPC-UHFFFAOYSA-N
Target: Queuine tRNA-ribosyltransferase (SINGLE PROTEIN), Zymomonas mobilis (strain ATCC 31821 / ZM4 / CP4)
UniProt: P28720
Assay: Inhibitory activity against eubacterial tRNA guanine transglycosylase (TGT) from Zymomonas mobilis
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 177.16, ALogP -0.2, HBA 3, HBD 3, PSA 91.74, QED 0.49
Compound (SMILES): Nc1nc(O)c2[nH]c(N3CCCCC3)nc2n1
InChIKey: HZLIBTWMOOVHAI-UHFFFAOYSA-N
Target: Queuine tRNA-ribosyltransferase (SINGLE PROTEIN), Zymomonas mobilis (strain ATCC 31821 / ZM4 / CP4)
UniProt: P28720
Assay: Inhibitory activity against eubacterial tRNA guanine transglycosylase (TGT) from Zymomonas mobilis
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 234.26, ALogP 0.63, HBA 6, HBD 3, PSA 103.95, QED 0.67
Compound (SMILES): Nc1cccc2cc3c(=O)[nH][nH]c(=O)c3cc12
InChIKey: QCRULUFDWHKDET-UHFFFAOYSA-N
Target: Queuine tRNA-ribosyltransferase (SINGLE PROTEIN), Zymomonas mobilis (strain ATCC 31821 / ZM4 / CP4)
UniProt: P28720
Assay: Inhibitory activity against eubacterial tRNA guanine transglycosylase (TGT) from Zymomonas mobilis
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 227.22, ALogP 0.95, HBA 3, HBD 3, PSA 91.74, QED 0.39
Compound (SMILES): O=c1[nH][nH]c(=O)c2c(O)c3sccc3nc12
InChIKey: RGYZJVTVTALEJJ-UHFFFAOYSA-N
Target: Queuine tRNA-ribosyltransferase (SINGLE PROTEIN), Zymomonas mobilis (strain ATCC 31821 / ZM4 / CP4)
UniProt: P28720
Assay: Inhibitory activity against eubacterial tRNA guanine transglycosylase (TGT) from Zymomonas mobilis
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 235.22, ALogP 0.53, HBA 5, HBD 3, PSA 98.84, QED 0.53
Compound (SMILES): O=C(CSSCC(=O)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CCC1)[C@@H]2C5)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CCC1)[C@@H]2C5
InChIKey: KDZXAOMQHWOCNV-NIRISHMOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79350
Assay: Compound was tested for binding activity against mu opioid receptor in bovine striatal membranes using 0.25 nM [3H]DAMGO as the radioligand.
Measurement: IC50 = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 855.09, ALogP 4.47, HBA 12, HBD 4, PSA 157.74, QED 0.19
Compound (SMILES): c1ccc2c(NCCc3ccc(OCCCN4CCCCC4)cc3)ccnc2c1
InChIKey: JQUOULNSBQUNHY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Affinity for displacement of [125I]iodoproxyfan from human histamine H3 receptors stably expressed in CHO cells
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 389.54, ALogP 5.14, HBA 4, HBD 1, PSA 37.39, QED 0.51
Compound (SMILES): CN(CCN1CCCCC1)c1c2c(nc3ccccc13)CCCC2
InChIKey: DAADVSWNWOBDON-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Affinity for displacement of [125I]iodoproxyfan from human histamine H3 receptors stably expressed in CHO cells
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 323.48, ALogP 4.04, HBA 3, HBD 0, PSA 19.37, QED 0.85
Compound (SMILES): CN(C)C(=O)N1Cc2c(-c3noc(C4CC4)n3)ncn2-c2ccccc21
InChIKey: PCKMQUISQMUBKK-UHFFFAOYSA-N
Target: GABA A receptor alpha-6/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]-Ro- 15-4513 from alpha-6 beta2 gamma2 subunits of Rat GABA-A receptor expressed in Sf-9 insect cell membranes
Measurement: Ki = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 350.38, ALogP 2.8, HBA 6, HBD 0, PSA 80.29, QED 0.71
Compound (SMILES): CC(C)N1CCC(c2ccccc2)(c2ccccc2)CC1
InChIKey: CFOOTBBXHJHHMT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory constant for cytochrome P450 2D6
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 279.43, ALogP 4.48, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CCCCc1nc2ccc(C(C)NC(C)=O)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: ZVNBXNXLGGJRQZ-UHFFFAOYSA-N
Target: Angiotensinogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: P01015
Assay: Inhibition of rat adrenal cortex angiotensin II
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 521.63, ALogP 4.83, HBA 7, HBD 2, PSA 118.45, QED 0.29
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: XTJXDIBDHVAUKE-RTQUJWAISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]U-69593 binding to Opioid receptor kappa 1 of plasma membrane homogenates of guinea pig brain
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 1335.58
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: UIMVBCHLURBLDP-ARLUFQQFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]U-69593 binding to Opioid receptor kappa 1 of plasma membrane homogenates of guinea pig brain
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 1391.69
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: UIMVBCHLURBLDP-NNCQYVRSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]U-69593 binding to Opioid receptor kappa 1 of plasma membrane homogenates of guinea pig brain
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 1391.69