lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): FCC1Cc2ccc(I)cc2CN1
InChIKey: VNLSZKOFVZLVCH-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibitory constant against human phenylethanolamine N-methyl-transferase over-expressed in Escherichia coli
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 291.11, ALogP 2.28, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): FCC1Cc2ccc(Br)cc2CN1
InChIKey: KJOCLAIPXOCSLQ-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibitory constant against human phenylethanolamine N-methyl-transferase over-expressed in Escherichia coli
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 244.11, ALogP 2.43, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): C=C(Cl)C(=O)N[C@@H]1CCC2C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)[C@H]1O5
InChIKey: UDQTWCPWUCXLPN-CUUMVBPWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was tested for Inhibition of 9 (1 nM) binding to Opioid receptor delta 1 from bovine striatal Membranes
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 414.93, ALogP 3.08, HBA 4, HBD 2, PSA 61.8, QED 0.74
Compound (SMILES): CC(C)(C)NC(=O)NC[C@@H]1Cc2ccccc2CN1/C(S)=N/C[C@@H]1CCCO1
InChIKey: JASMTTLIMCQUTI-ROUUACIJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for delta opioid receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 404.58, ALogP 2.98, HBA 3, HBD 3, PSA 65.96, QED 0.41
Compound (SMILES): Nc1cccc(-c2ccc(OCCN3CCCC3)c3ccccc23)n1
InChIKey: YGNDGXONMOELRB-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: In vitro inhibition of human endothelial nitric oxide synthase
Measurement: IC50 = 3713 nM (pChEMBL 5.429999828338623)
Descriptors: MW 333.44, ALogP 3.96, HBA 4, HBD 1, PSA 51.38, QED 0.77
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCN(C)c1ccccc1
InChIKey: AKLDTUYECWDWIE-MQNAVGNWSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]DTG from sigma 2 receptor (unknown origin) assessed as inhibition constant incubated for 120 mins in presence of (+)-SKF10047 by radioligand binding assay
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 350.51, ALogP 4.05, HBA 3, HBD 1, PSA 26.71, QED 0.9
Compound (SMILES): C=C(Cl)C(=O)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4C31CCN(CC1CC1)C2C5
InChIKey: MVSBLZZXOLNTIU-NGCYQRTHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was tested for Inhibition of 9 (1 nM) binding to Opioid receptor delta 1 from bovine striatal Membranes
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 428.92, ALogP 2.4, HBA 5, HBD 2, PSA 78.87, QED 0.72
Compound (SMILES): C=C(Cl)C(=O)N[C@@H]1CCC2C3Cc4ccc(O)c5c4C2(CCN3C)[C@H]1O5
InChIKey: VGEFGSWMGRTTKI-SDXGEFGESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was tested for Inhibition of 9 (1 nM) binding to Opioid receptor delta 1 from bovine striatal Membranes
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 374.87, ALogP 2.3, HBA 4, HBD 2, PSA 61.8, QED 0.78
Compound (SMILES): N=C(N)c1ccc(CN(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1
InChIKey: KFGUVXFIUYMGHH-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of trypsin
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 465.58, ALogP 3.43, HBA 4, HBD 3, PSA 119.59, QED 0.29
Compound (SMILES): CC1CCCCN1C(=O)N(Cc1ccc(C(=N)NO)cc1)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: BAHWCCUGNLIIBV-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of trypsin
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 495.61, ALogP 3.83, HBA 5, HBD 4, PSA 125.83, QED 0.23
Compound (SMILES): CC(C)(C)NC(=O)NC[C@@H]1Cc2ccccc2CN1C(=S)NC[C@H]1CCCN1
InChIKey: IHUDYFAESCLJTD-MSOLQXFVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for delta opioid receptor
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 403.6, ALogP 2.14, HBA 3, HBD 4, PSA 68.43, QED 0.58
Compound (SMILES): CC(C)(C)NC(=O)NC[C@@H]1Cc2ccccc2CN1C(=O)NC[C@H]1CCCO1
InChIKey: OGGKHNKZMNJZRQ-ZWKOTPCHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for delta opioid receptor
Measurement: Ki = 649 nM (pChEMBL 6.190000057220459)
Descriptors: MW 388.51, ALogP 2.4, HBA 3, HBD 3, PSA 82.7, QED 0.74
Compound (SMILES): CC(C)(C)NC(=O)NC[C@@H]1Cc2ccccc2CN1/C(S)=N/C[C@H]1CCCO1
InChIKey: JASMTTLIMCQUTI-ZWKOTPCHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for delta opioid receptor
Measurement: Ki = 52.7 nM (pChEMBL 7.28000020980835)
Descriptors: MW 404.58, ALogP 2.98, HBA 3, HBD 3, PSA 65.96, QED 0.41
Compound (SMILES): CN(C)C1CCN(CCOc2ccc(-c3cccc(N)n3)c3ccccc23)CC1
InChIKey: GOZHUVSZDFEZQU-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: In vitro inhibition of human endothelial nitric oxide synthase
Measurement: IC50 = 7025 nM (pChEMBL 5.150000095367432)
Descriptors: MW 390.53, ALogP 3.89, HBA 5, HBD 1, PSA 54.62, QED 0.69
Compound (SMILES): Nc1cccc(-c2ccc(OCC3CC4CCN3CC4)c3ccccc23)n1
InChIKey: LVAYROCXCGELAH-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: In vitro inhibition of human endothelial nitric oxide synthase
Measurement: IC50 = 3767 nM (pChEMBL 5.420000076293945)
Descriptors: MW 359.47, ALogP 4.35, HBA 4, HBD 1, PSA 51.38, QED 0.75
Compound (SMILES): CCCN(CCC)C1COc2c(cccc2-c2ccoc2)C1
InChIKey: PYRDKFKAOMQLLU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro ability to inhibit [3H]raclopride binding to cloned human D2A receptors expressed in mouse fibroblast (LtK-) cells
Measurement: Ki = 47.5 nM (pChEMBL 7.320000171661377)
Descriptors: MW 299.41, ALogP 4.37, HBA 3, HBD 0, PSA 25.61, QED 0.79
Compound (SMILES): CCCN(CCC)C1COc2c(O)cccc2C1
InChIKey: PXSSMALRVSYAFM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to inhibit [3H]-8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor in rat cortical membranes
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 249.35, ALogP 2.82, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): CC1(C)OC[C@@H]([C@H]2OC(O)=C(O)C2=O)O1
InChIKey: KLQRPFQLSOJOQI-MHTLYPKNSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00689
Assay: Inhibitory constant against Alpha-amylase
Measurement: Ki < 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 216.19, ALogP 0.39, HBA 6, HBD 2, PSA 85.22, QED 0.66
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC(=O)N1
InChIKey: ZETOYWKJNIJFCR-KKUMJFAQSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21761
Assay: Effective concentration required to activate TRH-R receptor in AtT-20 mouse pituitary tumor cells
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 372.43, ALogP -0.53, HBA 4, HBD 3, PSA 121.6, QED 0.62
Compound (SMILES): O=C1c2ccccc2CN1CCN1CCN(c2nsc3ccccc23)CC1
InChIKey: UQLCGVMANUPFJO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding at serotonin 5-hydroxytryptamine 1A receptor from rat hippocampus tissue.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 378.5, ALogP 3.07, HBA 5, HBD 0, PSA 39.68, QED 0.7
Compound (SMILES): C=C(Cl)C(=O)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4C31CCN(C)C2C5
InChIKey: PTGZFXLUQBYANI-TVXOJQFASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was tested for Inhibition of 9 (1 nM) binding to Opioid receptor delta 1 from bovine striatal Membranes
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 388.85, ALogP 1.62, HBA 5, HBD 2, PSA 78.87, QED 0.75
Compound (SMILES): Cc1cn([C@H]2C[C@H](O)[C@@H](OCCCc3ccccc3)O2)c(=O)[nH]c1=O
InChIKey: ZTDSDOIIMFFBIT-UXLLHSPISA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Binding affinity against HSV-1 Thymidine kinase
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 346.38, ALogP 1.1, HBA 6, HBD 2, PSA 93.55, QED 0.76
Compound (SMILES): CN(C)CCOc1ccc(-c2cccc(N)n2)c2ccccc12
InChIKey: WPECHTREAJBIKW-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: In vitro inhibition of human endothelial nitric oxide synthase
Measurement: IC50 = 5785 nM (pChEMBL 5.239999771118164)
Descriptors: MW 307.4, ALogP 3.42, HBA 4, HBD 1, PSA 51.38, QED 0.78
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCNc1ccccc1
InChIKey: WWOVBVYUUUDWEQ-URZJWIJPSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]DTG from sigma 2 receptor (unknown origin) assessed as inhibition constant incubated for 120 mins in presence of (+)-SKF10047 by radioligand binding assay
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 336.48, ALogP 4.03, HBA 3, HBD 2, PSA 35.5, QED 0.88
Compound (SMILES): CCCN(CCC)C1COc2c(cccc2-c2ccc(C(F)(F)F)cc2)C1
InChIKey: OSFSWZUCOBPVDJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro ability to inhibit [3H]raclopride binding to cloned human D2A receptors expressed in mouse fibroblast (LtK-) cells
Measurement: Ki = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 377.45, ALogP 5.8, HBA 2, HBD 0, PSA 12.47, QED 0.63
Compound (SMILES): CCCN(CCC)C1COc2c(cccc2C(=O)c2ccc(C(C)=O)cc2)C1
InChIKey: GDCQIEHJIRJTNW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro ability to inhibit [3H]raclopride binding to cloned human D2A receptors expressed in mouse fibroblast (LtK-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 379.5, ALogP 4.55, HBA 4, HBD 0, PSA 46.61, QED 0.63
Compound (SMILES): CCCN(CCC)C1COc2c(cccc2C(=O)c2ccc(C(F)(F)F)cc2)C1
InChIKey: ONJLWYBUUWLSBG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro ability to inhibit [3H]raclopride binding to cloned human D2A receptors expressed in mouse fibroblast (LtK-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 405.46, ALogP 5.36, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): O=C1c2ccccc2CN1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: ZPAUMFOJNAADJN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity was measured on serotonergic 5-hydroxytryptamine 1A receptor by displacement of [3H]- tetralin
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 406.56, ALogP 3.85, HBA 5, HBD 0, PSA 39.68, QED 0.58
Compound (SMILES): Oc1cccc(Cl)c1
InChIKey: HORNXRXVQWOLPJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 128.56, ALogP 2.05, HBA 1, HBD 1, PSA 20.23, QED 0.57
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: YSPOTMDNGADFCJ-WUVHBKSUSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Ability to displace [3H]prazosin from cloned human Alpha-1B adrenergic receptor
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 609.72, ALogP 6.86, HBA 8, HBD 1, PSA 114.5, QED 0.09
Compound (SMILES): O=C1c2ccccc2CN1CCCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: DODCYUIQFWNTQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding at serotonin 5-hydroxytryptamine 1A receptor from rat hippocampus tissue.
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 420.58, ALogP 4.24, HBA 5, HBD 0, PSA 39.68, QED 0.54
Compound (SMILES): O=C1c2ccccc2CN1CCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: IXZQIGXIYXCIQZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding at serotonin 5-hydroxytryptamine 1A receptor from rat hippocampus tissue.
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 392.53, ALogP 3.46, HBA 5, HBD 0, PSA 39.68, QED 0.67
Compound (SMILES): Cc1ccc(C(OCCn2c([N+](=O)[O-])cnc2C)c2ccccc2)cc1
InChIKey: DIQGJQZUFCSLAC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: EC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 351.41, ALogP 4.21, HBA 5, HBD 0, PSA 70.19, QED 0.47
Compound (SMILES): N=C(N)c1cccc(CN(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCC2)c1
InChIKey: CEAMGXQGUYMUIE-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of trypsin
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 479.61, ALogP 3.82, HBA 4, HBD 3, PSA 119.59, QED 0.28
Compound (SMILES): N/C(=N\O)c1cccc(CN(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCC2)c1
InChIKey: GJDCYHGXHQTSHH-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of trypsin
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 495.61, ALogP 3.63, HBA 5, HBD 3, PSA 128.33, QED 0.21
Compound (SMILES): CN1CCN(CCOc2ccc(-c3cccc(N)n3)c3c2CCC3)CC1
InChIKey: AARJQDPYTYPQGF-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: In vitro inhibition of human endothelial nitric oxide synthase
Measurement: IC50 = 3033 nM (pChEMBL 5.519999980926514)
Descriptors: MW 352.48, ALogP 2.45, HBA 5, HBD 1, PSA 54.62, QED 0.9
Compound (SMILES): NC1C2CCC1c1c2cccc1C(F)(F)F
InChIKey: HHIJEPNAHYLKPE-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibitory constant against bovine phenylethanolamine N-methyl-transferase
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 227.23, ALogP 3.01, HBA 1, HBD 1, PSA 26.02, QED 0.72
Compound (SMILES): CC(N)c1cccc(Cl)c1Cl
InChIKey: CZJMQTZQSNUDNV-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibitory constant against human phenylethanolamine N-methyl-transferase over-expressed in Escherichia coli
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 190.07, ALogP 3.01, HBA 1, HBD 1, PSA 26.02, QED 0.72
Compound (SMILES): Clc1ccc2c(c1Cl)CNCCC2
InChIKey: IADAQXMUWITWNG-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Binding affinity to human wild type his-tagged PNMT
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 216.11, ALogP 3.03, HBA 1, HBD 1, PSA 12.03, QED 0.7
Compound (SMILES): CCOC(=O)c1cnc2cc(C(F)(F)F)ccc2c1NCc1ccc(OC)c(Cl)c1
InChIKey: XXAGNOMNFKSMBE-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of phosphodiesterase 2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 438.83, ALogP 5.7, HBA 5, HBD 1, PSA 60.45, QED 0.5
Compound (SMILES): Nc1cccc(-c2ccc(OCCN3CCCC3)c3c2CCC3)n1
InChIKey: LKMDSVRPEYBFHA-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: In vitro inhibition of human endothelial nitric oxide synthase
Measurement: IC50 = 785 nM (pChEMBL 6.110000133514404)
Descriptors: MW 323.44, ALogP 3.29, HBA 4, HBD 1, PSA 51.38, QED 0.92
Compound (SMILES): CN(C)CCOc1ccc(-c2cccc(N)n2)c2c1CCC2
InChIKey: ASCIWHQKWHDNRB-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: In vitro inhibition of human endothelial nitric oxide synthase
Measurement: IC50 = 1572 nM (pChEMBL 5.800000190734863)
Descriptors: MW 297.4, ALogP 2.76, HBA 4, HBD 1, PSA 51.38, QED 0.92
Compound (SMILES): CN1CCC(Oc2ccc(-c3cccc(N)n3)c3ccccc23)C1
InChIKey: KULJYMFZZGRXIP-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: In vitro inhibition of human endothelial nitric oxide synthase
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 319.41, ALogP 3.57, HBA 4, HBD 1, PSA 51.38, QED 0.8
Compound (SMILES): CN1CCCC1COc1ccc(-c2cccc(N)n2)c2ccccc12
InChIKey: GNKJVGOVADALEV-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: In vitro inhibition of human endothelial nitric oxide synthase
Measurement: IC50 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 333.44, ALogP 3.96, HBA 4, HBD 1, PSA 51.38, QED 0.79
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: AGZPUSHGNOUMEV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding at serotonin 5-hydroxytryptamine 1A receptor from rat hippocampus tissue.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 434.57, ALogP 3.88, HBA 6, HBD 0, PSA 56.75, QED 0.42
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: YKKGANFNJXSMSN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity was measured on serotonergic 5-hydroxytryptamine 1A receptor by displacement of [3H]- tetralin
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 420.54, ALogP 3.49, HBA 6, HBD 0, PSA 56.75, QED 0.45
Compound (SMILES): CCOc1ccc(Cc2nc3cc(NC(=O)CBr)ccc3n2CCN(CC)CC)cc1
InChIKey: BHQGYLBZJOENGC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: The binding affinity was evaluated against [3H]dalamid binding to rat brain membranes (mu opiate receptors).
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 487.44, ALogP 4.7, HBA 5, HBD 1, PSA 59.39, QED 0.4
Compound (SMILES): C[C@H](Cc1ccc(OCP(=O)(O)O)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: MXQILORYEGTCPD-ACJLOTCBSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Ability to bind to human Beta-2 adrenergic receptor using membranes of stably transfected CHO cells
Measurement: Ki = 39700 nM (pChEMBL 4.400000095367432)
Descriptors: MW 399.81, ALogP 3.11, HBA 4, HBD 4, PSA 99.02, QED 0.48
Compound (SMILES): C[C@H](Cc1ccc(OCCO)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: FSOBGMBQSLWEPZ-KUHUBIRLSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Ability to bind to human Beta-2 adrenergic receptor using membranes of stably transfected CHO cells
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 349.86, ALogP 2.97, HBA 4, HBD 3, PSA 61.72, QED 0.65
Compound (SMILES): NC1C2CCC1c1cc(C(F)(F)F)ccc12
InChIKey: QFRCSJBYSNCGPY-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Activity of human PNMT D267A mutant assessed as phenylethanolamine methylation
Measurement: Kd = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 227.23, ALogP 3.01, HBA 1, HBD 1, PSA 26.02, QED 0.72
Compound (SMILES): COc1ccc2cc(S(=O)(=O)NN(Cc3cccc(C(=N)N)c3)C(=O)N3CCCCCC3)ccc2c1
InChIKey: LMZXSQIAAPRXML-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of trypsin
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 509.63, ALogP 3.82, HBA 5, HBD 3, PSA 128.82, QED 0.25
Compound (SMILES): COc1ccc2cc(S(=O)(=O)NN(Cc3cccc(C(=N)NO)c3)C(=O)N3CCCCCC3)ccc2c1
InChIKey: UZDLVNRFMPETNI-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of trypsin
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 525.63, ALogP 3.84, HBA 6, HBD 4, PSA 135.06, QED 0.21
Compound (SMILES): N/C(=N\O)c1ccc(CN(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCC2)cc1
InChIKey: CDNXXXVILORSOE-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of trypsin
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 495.61, ALogP 3.63, HBA 5, HBD 3, PSA 128.33, QED 0.21
Compound (SMILES): COc1ccc2cc(S(=O)(=O)NN(Cc3ccc(C(=N)NO)cc3)C(=O)N3CCC(C)CC3)ccc2c1
InChIKey: JCJFSVQMDSAIRQ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of trypsin
Measurement: Ki > 68000 nM (pChEMBL 4.166999816894531)
Descriptors: MW 525.63, ALogP 3.7, HBA 6, HBD 4, PSA 135.06, QED 0.21
Compound (SMILES): CC1CCCCN1C(=O)N(Cc1ccc(C(=N)N)cc1)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: GEBTZAHBWZLPGP-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of trypsin
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 479.61, ALogP 3.81, HBA 4, HBD 3, PSA 119.59, QED 0.28
Compound (SMILES): C[C@H](Cc1ccc(OCP(C)(=O)O)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: WCBKVLZYARZHND-KUHUBIRLSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Ability to bind to human Beta-3 adrenergic receptor using membranes of stably transfected CHO cells
Measurement: Ki = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 397.84, ALogP 3.83, HBA 4, HBD 3, PSA 78.79, QED 0.56
Compound (SMILES): C[C@H](Cc1ccc(OCC(N)=O)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: MDPGYFIGIJWUFG-ACJLOTCBSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Ability to bind to human Beta-2 adrenergic receptor using membranes of stably transfected CHO cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 362.86, ALogP 2.46, HBA 4, HBD 3, PSA 84.58, QED 0.64
Compound (SMILES): CCOC(C)=O.O=C(N[C@H]1CS[C@H]2CCC[C@@H](C(=O)O)N2C1=O)[C@@H](S)Cc1ccccc1
InChIKey: APDQUDDZPYGKRR-WFGXUCIJSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of ACE (Angiotensin I converting enzyme) isolated from rabbit lung extract
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 394.52, ALogP 1.55, HBA 5, HBD 3, PSA 86.71, QED 0.66
Compound (SMILES): O=C(N[C@H]1CCC[C@H]2CCC[C@@H](C(=O)O)N2C1=O)[C@@H](S)Cc1ccccc1
InChIKey: CFRAYRSPNYPQEU-QAETUUGQSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme isolated from rabbit lung extract.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 390.51, ALogP 2.03, HBA 4, HBD 3, PSA 86.71, QED 0.67
Compound (SMILES): CCOC(C)=O.O=C(N[C@H]1CCO[C@H]2CCC[C@@H](C(=O)O)N2C1=O)[C@@H](S)Cc1ccccc1
InChIKey: PHOVHRRRHYOFDL-ORGRJDPGSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of ACE (Angiotensin I converting enzyme) isolated from rabbit lung extract
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 392.48, ALogP 1.22, HBA 5, HBD 3, PSA 95.94, QED 0.66
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(NC(=O)CSSCC(=O)N[C@@]23CCC(=O)[C@@H]4Oc6c(O)ccc7c6[C@@]42CCN(C)[C@@H]3C7)[C@H]1C5
InChIKey: AJDLRTLLEAPIOA-ZQUSMLRHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Evaluation for the inhibition of delta opioid binding to bovine striatal membranes by the affinity ligand 0.2 nM [3H]-p-Cl-DPDPE radiolabeled opioid
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 746.91, ALogP 2.13, HBA 12, HBD 4, PSA 157.74, QED 0.24
Compound (SMILES): O=C(N[C@H]1CCS[C@H]2CC[C@@H](C(=O)O)N2C1=O)[C@@H](S)Cc1ccccc1
InChIKey: NXSFASPBRGQMMG-AJNGGQMLSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of ACE (Angiotensin I converting enzyme) isolated from rabbit lung extract
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 394.52, ALogP 1.55, HBA 5, HBD 3, PSA 86.71, QED 0.66
Compound (SMILES): N=C(N)c1ccc(CN(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)C(=O)N2CCCCCC2)cc1
InChIKey: HKQWJPPYHAXFFW-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of trypsin
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 505.64, ALogP 4.33, HBA 4, HBD 3, PSA 119.59, QED 0.25
Compound (SMILES): CCCN(CCC)C1COc2c(cccc2-c2ccc(OC)cc2)C1
InChIKey: QWKYFMXJKILTAJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro ability to inhibit [3H]raclopride binding to cloned human D2A receptors expressed in mouse fibroblast (LtK-) cells
Measurement: Ki = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 339.48, ALogP 4.79, HBA 3, HBD 0, PSA 21.7, QED 0.72
Compound (SMILES): O=C(N[C@H]1CCC[C@H]2CC[C@@H](C(=O)O)N2C1=O)[C@@H](S)Cc1ccccc1
InChIKey: XPNWKIYXGJWNLW-VGWMRTNUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme isolated from rabbit lung extract.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 376.48, ALogP 1.64, HBA 4, HBD 3, PSA 86.71, QED 0.68
Compound (SMILES): COc1ccc(C2C(C(=O)OCCN(C)C)=C(C)N=C3SC(c4c(Cl)cccc4Cl)=CN32)cc1
InChIKey: XNDRHSZPAQLJFC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Inhibition of 1S,3R-ACPD (10 uM) -stimulated GTP gamma 35S binding on rat Metabotropic glutamate receptor 2 transfected in CHO cells
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 518.47, ALogP 5.84, HBA 7, HBD 0, PSA 54.37, QED 0.43
Compound (SMILES): CC1OCC2(CCN(C)CC2)O1
InChIKey: VHBBMEXIWWKUNY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro 100 nM cortex affinity to displace [3H]- -pirenzepine providing a measure of muscarinic m1 receptor antagonist affinity
Measurement: Ki = 5825 nM (pChEMBL 5.239999771118164)
Descriptors: MW 171.24, ALogP 0.84, HBA 3, HBD 0, PSA 21.7, QED 0.54
Compound (SMILES): CCC1CCN(C(=O)C(Cc2nc3ccccc3s2)NS(=O)(=O)c2cccc3c2NCC(C)(C)C3)CC1
InChIKey: VFAFHVAMVOWFAO-UHFFFAOYSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Compound was evaluated for its inhibitory activity against Serine protease chymotrypsin
Measurement: Ki = 4910 nM (pChEMBL 5.309999942779541)
Descriptors: MW 540.76, ALogP 4.83, HBA 6, HBD 2, PSA 91.4, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)c2ccc(F)c(C)c2)c2ccccn2)CC1
InChIKey: MWCWNEWLVWIYOH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Mus musculus
UniProt: Q61224
Assay: Receptor-linked G protein activation at 5-hydroxytryptamine receptor was determined by measuring the stimulation of [35S]GTP-gamma-S, binding (Experiment 2)
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 448.54, ALogP 4.01, HBA 5, HBD 0, PSA 48.91, QED 0.55
Compound (SMILES): CN(C)CCOc1ccc(-c2cccc(N)n2)c2c1CCCC2
InChIKey: CNRQNFFMXHNVBU-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: In vitro inhibition of human endothelial nitric oxide synthase
Measurement: IC50 = 3533 nM (pChEMBL 5.449999809265137)
Descriptors: MW 311.43, ALogP 3.15, HBA 4, HBD 1, PSA 51.38, QED 0.92
Compound (SMILES): CC1CCCCN1C(=O)N(Cc1cccc(C(=N)NO)c1)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: FJIYDNIQKFTEOQ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of trypsin
Measurement: Ki = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 495.61, ALogP 3.83, HBA 5, HBD 4, PSA 125.83, QED 0.23
Compound (SMILES): CC(C)=CC(=O)O[C@@H](CO)COC(=O)CC(C(C)C)C(C)C
InChIKey: FEZJCRRFSLCOIK-AWEZNQCLSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Bos taurus
UniProt: P04409
Assay: Ability to displace bound [20-3H]-PDBU from a recombinant single isozyme (PKCalpha) in the presence of phosphatidylserine
Measurement: Ki = 39.9 nM (pChEMBL 7.400000095367432)
Descriptors: MW 314.42, ALogP 2.72, HBA 5, HBD 1, PSA 72.83, QED 0.52
Compound (SMILES): CC(C)CC(=O)OC[C@H](CO)OC(=O)C=C(C(C)C)C(C)C
InChIKey: WZTJTDWMNKHJMP-AWEZNQCLSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Bos taurus
UniProt: P04409
Assay: Ability to displace bound [20-3H]-PDBU from a recombinant single isozyme (PKCalpha) in the presence of phosphatidylserine
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 314.42, ALogP 2.72, HBA 5, HBD 1, PSA 72.83, QED 0.52
Compound (SMILES): CCCc1nc2c(C)ccnc2n1Cc1ccc(OC(C(=O)O)c2ccccc2Cl)cc1
InChIKey: GXYPCQWGCDUYBJ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Tested in vitro for Angiotensin II receptor, type 2 binding affinity using rabbit aorta binding assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 449.94, ALogP 5.6, HBA 5, HBD 1, PSA 77.24, QED 0.38
Compound (SMILES): CS(=O)(=O)Nc1n[nH]c2ncc(-c3ccccc3)cc12
InChIKey: FROZKLBPRFBBJD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 3572 nM (pChEMBL 5.449999809265137)
Descriptors: MW 288.33, ALogP 2, HBA 4, HBD 2, PSA 87.74, QED 0.77
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)[O-])c5cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c45)ccc3C)c2)c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: VAPNKLKDKUDFHK-UHFFFAOYSA-H
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 1297.3
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCN1CCOCC1
InChIKey: GKIYTUZZUSXSMR-UIAACRFSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane assessed as inhibition constant measured for 150 mins in presence of haloperidol
Measurement: Ki = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 330.47, ALogP 2.25, HBA 4, HBD 1, PSA 35.94, QED 0.92
Compound (SMILES): CCCc1nc2c(n1Cc1ccc(-c3ccccc3-c3nnn[nH]3)cc1)C(=O)CCCC2
InChIKey: KCTFTBCZZUBAKN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at angiotensin AT1 receptor in rabbit aorta
Measurement: Kd = 0.0912 nM (pChEMBL 10.039999961853027)
Descriptors: MW 426.52, ALogP 4.64, HBA 6, HBD 1, PSA 89.35, QED 0.45
Compound (SMILES): Nc1c[nH]c2ncc(-c3ccccc3)cc12
InChIKey: FABOGBCGXOXMKJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 209.25, ALogP 2.81, HBA 2, HBD 2, PSA 54.7, QED 0.65
Compound (SMILES): Nc1noc2ncc(-c3ccccc3)cc12
InChIKey: FDGRAWJKMFJLQE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 211.22, ALogP 2.47, HBA 4, HBD 1, PSA 64.94, QED 0.67
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(CC(=O)O)cc2Cl)ccc1O
InChIKey: OZYQIQVPUZANTM-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]T3 from recombinant thyroid hormone receptor beta expressed in sf9 cells by scintillation proximity assay
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 355.22, ALogP 5.24, HBA 3, HBD 2, PSA 66.76, QED 0.77
Compound (SMILES): Cn1nc(N)c2cc(-c3ccccc3)cnc21
InChIKey: NMRWJHKJBDKAHW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 224.27, ALogP 2.22, HBA 4, HBD 1, PSA 56.73, QED 0.69
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCN1CCCCC1
InChIKey: PCYNRFPIZWFFRC-TYCQWZJGSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of [3H]N-methylscopolamine binding to Muscarinic acetylcholine receptor M2 of rat heart membranes
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 328.5, ALogP 3.4, HBA 3, HBD 1, PSA 26.71, QED 0.92
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCN1CCCC1
InChIKey: KBVYTXIGZVJMDH-UIAACRFSSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of [3H]N-methylscopolamine binding to Muscarinic acetylcholine receptor M2 of rat heart membranes
Measurement: Ki = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 314.47, ALogP 3.01, HBA 3, HBD 1, PSA 26.71, QED 0.93
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc(CC(=O)O)cc2Br)ccc1O
InChIKey: FDLOBNTWQDSHPF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Concentration required to inhibit 50% of I-T3 binding to hTR1 (Thyroid hormone receptor beta) was determined
Measurement: IC50 = 0.095 nM (pChEMBL 10.020000457763672)
Descriptors: MW 444.12, ALogP 5.46, HBA 3, HBD 2, PSA 66.76, QED 0.64
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)CNCC2
InChIKey: MRSVQJXDOIUUPY-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibition of Phenylethanolamine N-methyl-transferase (PNMT)
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 226.3, ALogP 0.24, HBA 3, HBD 2, PSA 58.2, QED 0.76
Compound (SMILES): NC12CCC(c3ccccc3)(CC1)CC2
InChIKey: JXMVQBDHMBOHDH-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibitory constant against human phenylethanolamine N-methyl-transferase over-expressed in Escherichia coli
Measurement: Ki = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 201.31, ALogP 2.99, HBA 1, HBD 1, PSA 26.02, QED 0.74
Compound (SMILES): O=C(NC[C@@H]1Cc2ccccc2CN1C(=S)NC[C@H]1CCCN1)Nc1ccccc1
InChIKey: SFOPYGCNCVLSTB-RTWAWAEBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for delta opioid receptor
Measurement: Ki = 554 nM (pChEMBL 6.260000228881836)
Descriptors: MW 423.59, ALogP 2.86, HBA 3, HBD 4, PSA 68.43, QED 0.56
Compound (SMILES): CC(C)(C)NC(=O)NC[C@@H]1Cc2ccccc2CN1/C(S)=N/C[C@H]1CCCN1C(=O)OC(C)(C)C
InChIKey: LKQZEJBBPOCVHU-RTWAWAEBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for delta opioid receptor
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 503.71, ALogP 4.2, HBA 4, HBD 3, PSA 86.27, QED 0.33
Compound (SMILES): Cc1cc(O)cc(C)c1C(NC(=O)C1Cc2ccccc2CN1)C(=O)O
InChIKey: ONMKFGZUBQSUFN-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for delta opioid receptor
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 354.41, ALogP 1.97, HBA 4, HBD 4, PSA 98.66, QED 0.67
Compound (SMILES): Nc1nc2ccccc2n1N
InChIKey: JPVWRXBVNNXNND-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Tested to inhibit the conversion of [3H]L-arginine to [3H]L-citrulline catalyzed by inducible NOS from human DLD-1 cells.
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 148.17, ALogP 0.33, HBA 4, HBD 2, PSA 69.86, QED 0.53
Compound (SMILES): NCc1cccc2c1Cc1ccccc1-2
InChIKey: BJTMBKVDGWKSBR-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibitory constant against bovine phenylethanolamine N-methyl-transferase
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 195.26, ALogP 2.72, HBA 1, HBD 1, PSA 26.02, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)CNC(CO)C2
InChIKey: NCMRRZQCMRUVIY-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: In vitro binding affinity against human phenylethanolamine N-Methyltransferase
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 242.3, ALogP -0.66, HBA 4, HBD 3, PSA 92.42, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)CNC(CO)C2
InChIKey: WOWGEBWXJOUBNT-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibition of bovine adrenal Phenylethanolamine N-Methyltransferase
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 241.31, ALogP 0.1, HBA 4, HBD 2, PSA 66.4, QED 0.77
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccccc2)O[C@H](C)[C@@H](C)O1
InChIKey: LUBRBIXAPOXZGB-RTBURBONSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibitory activity against acyl-CoA: cholesterol acyltransferase (ACAT) in microsomes from cholesterol-fed rabbit intestinal mucosa
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 410.56, ALogP 5.73, HBA 3, HBD 2, PSA 59.59, QED 0.64
Compound (SMILES): COc1ccc2c(ccn2CCN(C)C)c1
InChIKey: HRCTXPIFQNOZCQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]DOB from human 5-hydroxytryptamine 2A receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 218.3, ALogP 2.21, HBA 3, HBD 0, PSA 17.4, QED 0.78
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIKey: TZRRVSCDIPHXHN-RRUVMKMCSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli K12 assessed as inhibition of enzyme activity
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 766.94, ALogP 5.07, HBA 8, HBD 6, PSA 175.32, QED 0.08
Compound (SMILES): CC(C)(C)NC(=O)NC[C@@H]1Cc2ccccc2CN1/C(S)=N/C[C@H]1CCCN1C(C)(C)C
InChIKey: NOXBXXMBNRACPR-RTWAWAEBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for delta opioid receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 459.7, ALogP 4.06, HBA 3, HBD 3, PSA 59.97, QED 0.36
Compound (SMILES): CC(C)C(=CC(=O)O[C@@H](CO)COC(=O)CC(C(C)C)C(C)C)C(C)C
InChIKey: OKIBGIFZZLLBIL-KRWDZBQOSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Bos taurus
UniProt: P04409
Assay: Ability to displace bound [20-3H]-PDBU from a recombinant single isozyme (PKCalpha) in the presence of phosphatidylserine
Measurement: Ki = 31.1 nM (pChEMBL 7.510000228881836)
Descriptors: MW 370.53, ALogP 3.99, HBA 5, HBD 1, PSA 72.83, QED 0.44
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCNC1CCCCC1
InChIKey: YPBUSZBTDZOKNZ-URZJWIJPSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of [3H]N-methylscopolamine binding to Muscarinic acetylcholine receptor M2 of rat heart membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 342.53, ALogP 3.84, HBA 3, HBD 2, PSA 35.5, QED 0.87
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCN(C)C
InChIKey: RGGGRGFCVIHGAI-JEBQAFNWSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of [3H]N-methylscopolamine binding to Muscarinic acetylcholine receptor M2 of rat heart membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 288.44, ALogP 2.48, HBA 3, HBD 1, PSA 26.71, QED 0.93
Compound (SMILES): CCN(CC)CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C
InChIKey: XEFAZJTWHJDIME-UIAACRFSSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of [3H]N-methylscopolamine binding to Muscarinic acetylcholine receptor M2 of rat heart membranes
Measurement: Ki = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 316.49, ALogP 3.26, HBA 3, HBD 1, PSA 26.71, QED 0.9
Compound (SMILES): CC(N)Cn1ccc2ccc3ccccc3c21
InChIKey: CHMOSHFVZGKONH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human 5-hydroxytryptamine 2C receptor.
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 224.31, ALogP 3.14, HBA 2, HBD 1, PSA 30.95, QED 0.71
Compound (SMILES): CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1
InChIKey: XJGVXQDUIWGIRW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 2.42 nM (pChEMBL 8.619999885559082)
Descriptors: MW 327.81, ALogP 3.77, HBA 4, HBD 0, PSA 28.07, QED 0.74
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(O)cc2)O[C@H](C)[C@@H](C)O1
InChIKey: BNHLITZQJDEFQG-QZTJIDSGSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibitory activity against acyl-CoA: cholesterol acyltransferase (ACAT) in microsomes from cholesterol-fed rabbit intestinal mucosa
Measurement: IC50 = 26.6 nM (pChEMBL 7.579999923706055)
Descriptors: MW 426.56, ALogP 5.44, HBA 4, HBD 3, PSA 79.82, QED 0.57
Compound (SMILES): CCCN(CCC)C1COc2c(cccc2-c2ccccc2OC)C1
InChIKey: VDFXNGPWAIBQSN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro ability to inhibit [3H]raclopride binding to cloned human D2A receptors expressed in mouse fibroblast (LtK-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 339.48, ALogP 4.79, HBA 3, HBD 0, PSA 21.7, QED 0.72
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCN1CCCCCC1
InChIKey: KHQLKMURGRQDRK-VOQZNFBZSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of [3H]N-methylscopolamine binding to Muscarinic acetylcholine receptor M2 of rat heart membranes
Measurement: Ki = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 342.53, ALogP 3.79, HBA 3, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): COc1c2n(c3ccc(Cl)cc13)CCNC2
InChIKey: JJJQHZGAEPDWLP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]DOB from human 5-hydroxytryptamine 2A receptor
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 236.7, ALogP 2.41, HBA 3, HBD 1, PSA 26.19, QED 0.82
Compound (SMILES): CCOP(=O)(O)CCC(NC(=O)c1ccc(NCc2cnc3nc(N)nc(O)c3c2)cc1)C(=O)O
InChIKey: FBRKPFQSNPGVGM-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: In vitro inhibition of human thymidylate synthase (TS)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 504.44, ALogP 1.72, HBA 10, HBD 6, PSA 209.88, QED 0.21
Compound (SMILES): COc1ccccc1CN1CCC[C@@H]1C/N=C(\S)N1Cc2ccccc2C[C@H]1CNC(=O)Nc1ccccc1
InChIKey: MQBFVOJTCPVYPE-IZLXSDGUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for delta opioid receptor
Measurement: Ki = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 543.74, ALogP 5.19, HBA 4, HBD 3, PSA 69.2, QED 0.21
Compound (SMILES): Nc1nc(O)c2cc(CNc3ccc(C(=O)NC(CCP(=O)(O)O)C(=O)O)cc3)cnc2n1
InChIKey: OIGOTHHCNXEMSX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: In vitro inhibition of human dihydrofolate reductase (DHFR)
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 476.39, ALogP 0.68, HBA 9, HBD 7, PSA 220.88, QED 0.21
Compound (SMILES): CC(N)Cc1c[nH]c2ccc3ccccc3c12
InChIKey: DARASKZDQXPLRX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Tested for binding affinity towards 5-hydroxytryptamine 2A receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 224.31, ALogP 3.21, HBA 1, HBD 2, PSA 41.81, QED 0.69
Compound (SMILES): CN(C)CCn1ccc2cc(F)c(F)cc21
InChIKey: WRKQSUFFRMEWEJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]DOB from human 5-hydroxytryptamine 2A receptor
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 224.25, ALogP 2.48, HBA 2, HBD 0, PSA 8.17, QED 0.78
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(OP(=O)(O)O)cc2)O[C@H](C)[C@@H](C)O1
InChIKey: WUEHURHTEPWPPO-QZTJIDSGSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibitory activity against acyl-CoA: cholesterol acyltransferase (ACAT) in microsomes from cholesterol-fed rabbit intestinal mucosa
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 506.54, ALogP 5.2, HBA 5, HBD 4, PSA 126.35, QED 0.36
Compound (SMILES): CCCN(CCC)C1COc2c(cccc2-c2ccccc2)C1
InChIKey: OYEKUFKQGCYWCG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro ability to inhibit [3H]raclopride binding to cloned human D2A receptors expressed in mouse fibroblast (LtK-) cells
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 309.45, ALogP 4.78, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): O=C1C(O)=C(O)O[C@@H]1[C@@H](O)CO
InChIKey: TYQCGQRIZGCHNB-JLAZNSOCSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 176.12, ALogP -1.41, HBA 6, HBD 4, PSA 107.22, QED 0.41
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21
InChIKey: IDYZIJYBMGIQMJ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.32, ALogP 0.66, HBA 6, HBD 2, PSA 87.46, QED 0.86
Compound (SMILES): Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc2c1C(=O)O
InChIKey: PHEZJEYUWHETKO-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant human DHODH by using blue indicator dye DCIP
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 375.37, ALogP 5.85, HBA 2, HBD 1, PSA 50.19, QED 0.49
Compound (SMILES): O=C1NC(=O)C2(CCCc3ccccc32)N1
InChIKey: OZYWLMZRNIFQPM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant AKR1B1 assessed as D,L-glyceraldehyde reduction incubated in sodium phosphate buffer at pH 6.2 in presence of NADPH
Measurement: IC50 = 80100 nM (pChEMBL 4.099999904632568)
Descriptors: MW 216.24, ALogP 1.06, HBA 2, HBD 2, PSA 58.2, QED 0.64