lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CC2C(CC[C@@]3(C)C2CC[C@@H]3C(=O)NC23CC4CC(CC(C4)C2)C3)[C@@]2(C)C=CC(=O)C=C12
InChIKey: PZQBEQJPTLKNCJ-IYGWWRMHSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibitory activity against human type 2 5-alpha reductase
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 462.68, ALogP 5.1, HBA 3, HBD 1, PSA 49.41, QED 0.62
Compound (SMILES): CON(C)C(=O)[C@H]1CCC2C3CNC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: KCOSTVZZMPPIOT-TTYNRZOGSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of recombinant human 5-alpha reductase-2 at a concentration of 5 microL after pre-incubation for 10 minutes
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 360.5, ALogP 2.92, HBA 4, HBD 1, PSA 58.64, QED 0.77
Compound (SMILES): N=C(NCCCCCN1CCCC1)NCCc1ccc(Cl)cc1
InChIKey: YQVWZXWPAGWKNS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Sigma-1 binding assay was performed using [3H](+)-pentazocine to label sigma-1 binding sites, in guinea pig cerebral cortex
Measurement: Ki = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 336.91, ALogP 3.26, HBA 2, HBD 3, PSA 51.15, QED 0.37
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: NHLAELFPWRAGHL-YTCPBCGMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa)
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 724.31, ALogP 3.19, HBA 8, HBD 6, PSA 196.23, QED 0.04
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c2nccs2)c1
InChIKey: YNNVWEQXPMIAIP-OIFRRMEBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 703.89, ALogP 2.63, HBA 8, HBD 5, PSA 198.73, QED 0.05
Compound (SMILES): Cc1ccccc1C[C@H](NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
InChIKey: KTWWZCFNAMULCW-OIFRRMEBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa)
Measurement: IC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 703.89, ALogP 2.63, HBA 8, HBD 5, PSA 198.73, QED 0.05
Compound (SMILES): N=C(NCCCCN1CCCC1)NCCc1ccc(Cl)cc1
InChIKey: DOBBEXOPHGZHJW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Sigma-1 binding assay was performed using [3H](+)-pentazocine to label sigma-1 binding sites, in guinea pig cerebral cortex
Measurement: Ki = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 322.88, ALogP 2.87, HBA 2, HBD 3, PSA 51.15, QED 0.39
Compound (SMILES): C[C@H](N)CN1CCc2cc(F)c(C(F)(F)F)cc21
InChIKey: HMGZRIYJGAGANE-ZETCQYMHSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Functional activity against human 5-hydroxytryptamine 2B receptor expressed in CHO cells using fluorometric imaging plate reader
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 262.25, ALogP 2.55, HBA 2, HBD 1, PSA 29.26, QED 0.83
Compound (SMILES): CCSc1cc2c(cc1F)CCN2C[C@H](C)N
InChIKey: KAWSTPLVSKOAGD-VIFPVBQESA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Functional activity against human 5-hydroxytryptamine 2B receptor expressed in CHO cells using fluorometric imaging plate reader
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 254.37, ALogP 2.65, HBA 3, HBD 1, PSA 29.26, QED 0.84
Compound (SMILES): C[C@H](N)CN1CCc2ccc3c(c21)CCCO3
InChIKey: LCJLJRDYLZEDEL-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Functional activity against human 5-hydroxytryptamine 2B receptor expressed in CHO cells using fluorometric imaging plate reader
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 232.33, ALogP 1.72, HBA 3, HBD 1, PSA 38.49, QED 0.84
Compound (SMILES): Cc1ccccc1-c1cccc2c1N1CCNCCC1C2
InChIKey: KGLKDEULNFYNPR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor using [125I]DOI radioligand.
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 278.4, ALogP 3.39, HBA 2, HBD 1, PSA 15.27, QED 0.86
Compound (SMILES): CN1CC2C(CC[C@@]3(C)C2CC[C@@H]3C(=O)NC23CC4CC(CC(C4)C2)C3)[C@@]2(C)CCC(=O)C(Br)=C12
InChIKey: DOEJDCHCRADDKZ-GAPWEVFUSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibitory activity against human type 2 5-alpha reductase
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 543.59, ALogP 6.05, HBA 3, HBD 1, PSA 49.41, QED 0.46
Compound (SMILES): C[C@]12CCC(=O)C(Br)=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: IIXOYJWSDYPJCP-XKVQQJPUSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibitory activity against human type 2 5-alpha reductase
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 529.56, ALogP 5.71, HBA 3, HBD 2, PSA 58.2, QED 0.48
Compound (SMILES): C[C@H](N)Cn1ccc2cc(F)c(Cl)cc21
InChIKey: XJJZQXUGLLXTHO-ZETCQYMHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 226.68, ALogP 2.78, HBA 2, HBD 1, PSA 30.95, QED 0.84
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1cccc(C(F)(F)F)c1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: LXTUIXZKXFFKAT-YTCPBCGMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa)
Measurement: IC50 = 84900 nM (pChEMBL 4.070000171661377)
Descriptors: MW 757.86, ALogP 3.55, HBA 8, HBD 6, PSA 196.23, QED 0.04
Compound (SMILES): C[C@H](N)CN1CCc2ccc3c(c21)CCO3
InChIKey: OBQZQQHWYDPMDY-VIFPVBQESA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Functional activity against human 5-hydroxytryptamine 2B receptor expressed in CHO cells using fluorometric imaging plate reader
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 218.3, ALogP 1.33, HBA 3, HBD 1, PSA 38.49, QED 0.81
Compound (SMILES): CCOc1cccc(-c2cc(Cl)cc3c2N2CCNCCC2C3)c1
InChIKey: JMEVPTRTECFJNZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor using [125I]DOI radioligand.
Measurement: Ki = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 342.87, ALogP 4.13, HBA 3, HBD 1, PSA 24.5, QED 0.91
Compound (SMILES): CCOc1ccccc1-c1cc(Cl)cc2c1N1CCNCCC1C2
InChIKey: MWDZHASMPATZME-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor using [125I]DOI radioligand.
Measurement: Ki = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 342.87, ALogP 4.13, HBA 3, HBD 1, PSA 24.5, QED 0.91
Compound (SMILES): CCN(CC)C(=O)[C@H]1CCC2C3CN(C(C)=O)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: ZQMYUEJYYSQCSA-KFFMOSLCSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibitory activity against human type 2 5-alpha reductase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 414.59, ALogP 4.03, HBA 3, HBD 0, PSA 57.69, QED 0.7
Compound (SMILES): Oc1ccc(CCNCCCCCCNCCc2ccccc2)cc1O
InChIKey: RYBJORHCUPVNMB-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 356.51, ALogP 3.62, HBA 4, HBD 4, PSA 64.52, QED 0.33
Compound (SMILES): CNCCc1ccc(OC(=O)C(C)C)c(OC(=O)C(C)C)c1
InChIKey: WDKXLLJDNUBYCY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.39, ALogP 2.57, HBA 5, HBD 1, PSA 64.63, QED 0.62
Compound (SMILES): C#CCC(Cc1cccnc1)(C(=O)NO)S(=O)(=O)c1ccc(OC)cc1
InChIKey: FVYBFRCALRJYHO-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of matrix metalloprotease-9
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 374.42, ALogP 1.37, HBA 6, HBD 2, PSA 105.59, QED 0.43
Compound (SMILES): Clc1ccc(Cl)c(-c2cc(Cl)cc3c2N2CCNCCC2C3)c1
InChIKey: DLYJFSUJZUIZRA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor using [125I]DOI radioligand.
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 367.71, ALogP 5.04, HBA 2, HBD 1, PSA 15.27, QED 0.76
Compound (SMILES): FC(F)(F)c1ccccc1-c1cccc2c1N1CCNCCC1C2
InChIKey: TVGKTMDQLDJGTD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor using [125I]DOI radioligand.
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 332.37, ALogP 4.1, HBA 2, HBD 1, PSA 15.27, QED 0.85
Compound (SMILES): C=CCc1c(OC)ccc2ccc(=O)oc12
InChIKey: GSJJPFOIZRCDPP-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 216.24, ALogP 2.53, HBA 3, HBD 0, PSA 39.44, QED 0.58
Compound (SMILES): C=CCc1c(OC(C)(C)C=C)ccc2ccc(=O)oc12
InChIKey: NRWXKUNIMMFBEZ-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory activity against 5-alpha-reductase type 1 in cell culture system using LNCaP cells (androgen-sensitive human prostatic cancer cell line)
Measurement: IC50 = 50300 nM (pChEMBL 4.300000190734863)
Descriptors: MW 270.33, ALogP 3.86, HBA 3, HBD 0, PSA 39.44, QED 0.61
Compound (SMILES): O=C(O)Cc1cc(O)ccc1Nc1c(Cl)cccc1Cl
InChIKey: VNQURRWYKFZKJZ-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Displacement of [3H]HOCPCA from native CaMK2alpha in rat brain cortical membrane homogenates measured after 1 hr by TopCount scintillation counting method
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 312.15, ALogP 4.07, HBA 3, HBD 3, PSA 69.56, QED 0.74
Compound (SMILES): C=CCc1c(OC(C)=O)ccc2ccc(=O)oc12
InChIKey: SVCVRRCALFDFGG-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory activity against 5-alpha-reductase type 1 in cell culture system using LNCaP cells (androgen-sensitive human prostatic cancer cell line)
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 244.25, ALogP 2.45, HBA 4, HBD 0, PSA 56.51, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)C(C)(Cc2ccc(OCCN3CCCCCC3)cc2)C(=O)NO)cc1
InChIKey: VKCIBOBTIOCYLR-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 490.62, ALogP 3.23, HBA 7, HBD 2, PSA 105.17, QED 0.39
Compound (SMILES): CCN(CC)C(=O)[C@H]1CCC2C3CNC4=C(C)C(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: OJXBUKBKWQOFGZ-FNGIOQARSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibitory activity against human type 2 5-alpha reductase
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 386.58, ALogP 4.16, HBA 3, HBD 1, PSA 49.41, QED 0.79
Compound (SMILES): CN1CC2C(CC[C@@]3(C)C2CC[C@@H]3C(=O)NC(C)(C)C)[C@@]2(C)C=CC(=O)C=C12
InChIKey: RUCGACIRHPJZEV-FNGIOQARSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibitory activity against human type 2 5-alpha reductase
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 384.56, ALogP 3.93, HBA 3, HBD 1, PSA 49.41, QED 0.75
Compound (SMILES): CN1CC2C(CC[C@@]3(C)C2CC[C@@H]3C(=O)NC(C)(C)C)[C@@]2(C)CCC(=O)C=C12
InChIKey: FFRHRLXRJVZSBS-FNGIOQARSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibitory activity against human type 2 5-alpha reductase
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 386.58, ALogP 4.16, HBA 3, HBD 1, PSA 49.41, QED 0.74
Compound (SMILES): N=C(N)Nc1ccc(CNC(=O)CCCC(=O)NCc2ccc(CNC(=O)CCCC(=O)NCc3ccc(NC(=N)N)cc3)cc2)cc1
InChIKey: MQFPKMGNYBQKII-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory potency against trypsin
Measurement: Ki = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 656.79, ALogP 2.5, HBA 6, HBD 10, PSA 240.2, QED 0.07
Compound (SMILES): Cc1cccc(NC(=O)N(C)C)c1
InChIKey: JUMFQCKSVYYQJC-UHFFFAOYSA-N
Target: Photosystem II protein D1 (SINGLE PROTEIN), Spinacia oleracea
UniProt: P69560
Assay: Inhibition of photosystem II mediated electron transport in Spinacia oleracea (spinach) thylakoids assessed as reduction of 2,6-dichloropheno indophenol dye
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 178.24, ALogP 2.09, HBA 1, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): C=CCc1c(OC(=O)c2ccccc2)ccc2ccc(=O)oc12
InChIKey: AAZOBYFNWROZDK-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory activity against 5-alpha-reductase type 1 in cell culture system using LNCaP cells (androgen-sensitive human prostatic cancer cell line)
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 306.32, ALogP 3.74, HBA 4, HBD 0, PSA 56.51, QED 0.32
Compound (SMILES): O=C(N[C@@H]1COCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: FYHDYXSOJZTOJN-XMSQKQJNSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory concentration against recombinant human Protein kinase C beta 1 isozyme
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 551.5, ALogP 2.57, HBA 10, HBD 6, PSA 199.92, QED 0.19
Compound (SMILES): CC1=C2NCC3C(CC[C@@]4(C)C3CC[C@@H]4C(=O)NC(c3ccccc3)c3ccccc3)[C@@]2(C)CCC1=O
InChIKey: IAOYQLOKTBWIQA-AUQMWIRBSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibitory activity against human type 2 5-alpha reductase
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 496.7, ALogP 6.2, HBA 3, HBD 2, PSA 58.2, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)C(C)(Cc2ccc(OCCN3CCCCC3)cc2)C(=O)NO)cc1
InChIKey: FLIOXLIZONFFSH-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 476.6, ALogP 2.84, HBA 7, HBD 2, PSA 105.17, QED 0.4
Compound (SMILES): CCN(CC)C(=O)[C@H]1CCC2C3CN(C)C4=CC(=O)C=C[C@]4(C)C3CC[C@@]21C
InChIKey: JOBVBQZNOJHMNA-DCRVZYSOSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibitory activity against human type 2 5-alpha reductase
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 384.56, ALogP 3.89, HBA 3, HBD 0, PSA 40.62, QED 0.74
Compound (SMILES): CCCCN1CC2C(CC[C@@]3(C)C2CC[C@@H]3C(=O)N(CC)CC)[C@@]2(C)CCC(=O)C=C12
InChIKey: GCNIAMGXSPUREJ-OLWIUDOOSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibitory activity against human type 2 5-alpha reductase
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 428.66, ALogP 5.28, HBA 3, HBD 0, PSA 40.62, QED 0.58
Compound (SMILES): CCN(CC)C(=O)[C@H]1CCC2C3CN(C(C)C)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: DGKMZDMTSACCSM-AIUGTSNISA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibitory activity against human type 2 5-alpha reductase
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 414.63, ALogP 4.89, HBA 3, HBD 0, PSA 40.62, QED 0.66
Compound (SMILES): N=C(N)Nc1ccc(CNC(=O)NCC(=O)O[C@H]2CCC[C@@H](OC(=O)CNC(=O)NCc3ccc(NC(=N)N)cc3)CCC2)cc1
InChIKey: GFCDSLGQAHTBKQ-PSWAGMNNSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory potency against trypsin
Measurement: Ki = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 638.73, ALogP 1.77, HBA 8, HBD 10, PSA 258.66, QED 0.09
Compound (SMILES): O=C(NC1CCCCC1)Oc1ccc(-c2ccccc2)cc1
InChIKey: ZJOXCKDWDMWPSY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of [3H]anandamide binding to fatty acid amide hydrolase of rat brain membrane
Measurement: IC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 295.38, ALogP 4.77, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): CCCCCCCCC(c1ccccc1)S(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: RIYJULMTPHMTNI-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Compound at 5 uM concentration was tested in vitro for inhibition of Acyl-CoA: Cholesterol Acyltransferase (ACAT) in intestinal microsomes of cholesterol fed rabbits
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 486.72, ALogP 7.88, HBA 3, HBD 2, PSA 75.27, QED 0.28
Compound (SMILES): CCCCCCCCNC(=O)Cc1ccc(O)c(O)c1
InChIKey: DYRDUJSGNQFEPX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at recombinant TRPV1 (unknown origin) expressed in HEK293 cells assessed as induction of calcium flux administered for 1 min followed by compound washout via perfusion for 1 min by FURA-2AM-dye based fluorescence assay
Measurement: EC50 = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 279.38, ALogP 3.12, HBA 3, HBD 3, PSA 69.56, QED 0.48
Compound (SMILES): C[C@]12CCC(=O)C=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)NC(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: WDWHBFUASPPEKR-XXRHFDIKSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of recombinant human 5-alpha reductase-2 at a concentration of 5 microL after pre-incubation for 10 minutes
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 518.65, ALogP 6.09, HBA 3, HBD 2, PSA 58.2, QED 0.52
Compound (SMILES): CC(C)[C@H](CO)Nc1nc(Nc2ccc(Cl)c(C(=O)O)c2)c2ncn(C(C)C)c2n1
InChIKey: HNDBWQVNHAAPRA-HNNXBMFYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: PUBCHEM_BIOASSAY: Development of CDK5 inhibitors Measured in Biochemical System Using Plate Reader - 2083-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488916]
Measurement: AC50 = 9438 nM (pChEMBL 5.03000020980835)
Descriptors: MW 432.91, ALogP 3.93, HBA 8, HBD 4, PSA 125.19, QED 0.42
Compound (SMILES): CC(C)C(NC(=O)OCc1ccccc1)C(=O)N1CO[C@@H](O)[C@@H]1Cc1ccccc1
InChIKey: RQJMBUCEYHNCIW-PWKISDLSSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Tested for inhibitory activity against bovine cathepsin B.
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 412.49, ALogP 2.68, HBA 5, HBD 2, PSA 88.1, QED 0.73
Compound (SMILES): O=[N+]([O-])c1ccc(OCCCN2CCC(Nc3nc4ccccc4s3)CC2)cc1
InChIKey: OQQHIMYQQGMURL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Compound was tested in vitro against histamine H3 receptor mediated inhibition of cholinergic neurogenic contractions in isolated guinea pig ileum
Measurement: Kd = 21.38 nM (pChEMBL 7.670000076293945)
Descriptors: MW 412.52, ALogP 4.55, HBA 7, HBD 1, PSA 80.53, QED 0.33
Compound (SMILES): O=C([O-])C[C@]1(O)CCC[C@H](/C=C/C(O)CCCCc2ccccc2)C1.[Na+]
InChIKey: MJGHSHZZATUGPV-AQALUVCDSA-M
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Compound was evaluated for inhibitory activity against LTB4 receptor in human neutrophil membranes using [3H]- LTB4 as radioligand
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 346.47, ALogP 3.71, HBA 3, HBD 3, PSA 77.76, QED 0.47
Compound (SMILES): O=C(Cc1ccccc1)NC1CCN(Cc2ccccc2)CC1
InChIKey: DCWZTDBABTVENH-UHFFFAOYSA-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 by liquid scintillation counting analysis
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 308.43, ALogP 3.01, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): COc1cc2ncn(-c3ccccc3)c2cc1C=O
InChIKey: RIWYYSANHUHQRG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by human fibroblast growth factor receptor 1
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 252.27, ALogP 2.85, HBA 4, HBD 0, PSA 44.12, QED 0.67
Compound (SMILES): COc1ccc2c(c1)ncn2-c1ccc(N)cc1
InChIKey: KLJLVCKIKCKKEA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by human fibroblast growth factor receptor 1
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 239.28, ALogP 2.62, HBA 4, HBD 1, PSA 53.07, QED 0.7
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2c(=O)n1O
InChIKey: CRTPJJNXJPKDEZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 69.7 nM (pChEMBL 7.159999847412109)
Descriptors: MW 212.59, ALogP 0.58, HBA 4, HBD 2, PSA 75.09, QED 0.63
Compound (SMILES): OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: LXBIFEVIBLOUGU-JGWLITMVSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: Compound tested for inhibition of alpha-galactosidase from Aspergillus niger
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.28
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)C1CCCCC1
InChIKey: SXNUNNAPZNTPQV-RYUDHWBXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidylpeptidase IV [DPP-IV]
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 235.33, ALogP 1.41, HBA 3, HBD 1, PSA 70.12, QED 0.79
Compound (SMILES): N=C(N)N(CCCCCCCCN1CCCC1)Cc1ccc(Cl)cc1
InChIKey: CUKXWMLXTIIQHF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Sigma-1 binding assay was performed using [3H](+)-pentazocine to label sigma-1 binding sites, in guinea pig cerebral cortex
Measurement: Ki = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 364.97, ALogP 4.47, HBA 2, HBD 2, PSA 56.35, QED 0.35
Compound (SMILES): CN(C)CCOc1ccc2c(c1)ncn2-c1ccccc1
InChIKey: WKHHTMXHSFWCIX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by human fibroblast growth factor receptor 1
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 281.36, ALogP 2.97, HBA 4, HBD 0, PSA 30.29, QED 0.72
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CC2=NOC(CN3CCCCC3=O)C2)CC1
InChIKey: JAUBBRVLQJATCN-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Compound was evaluated for its binding affinity towards COS cell membrane expressing the human Alpha-1B adrenergic receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 414.55, ALogP 2.75, HBA 6, HBD 0, PSA 57.61, QED 0.69
Compound (SMILES): C(#Cc1ccccc1)COCC1CCN(Cc2ccccc2)CC1
InChIKey: NBNYXJWRMQPRPT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine receptor D2 using [3H]spiperone as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 319.45, ALogP 3.97, HBA 2, HBD 0, PSA 12.47, QED 0.61
Compound (SMILES): C(COCC1CCN(Cc2ccccc2)CC1)=C(c1ccccc1)c1ccccc1
InChIKey: CBBXSFLTMNJOGU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine receptor D2 using [3H]spiperone as radioligand
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 397.56, ALogP 6.05, HBA 2, HBD 0, PSA 12.47, QED 0.43
Compound (SMILES): CCCc1nc2ccc(NC(=O)NC(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccc(CC)cc2F)cc1F
InChIKey: YMJWWFSMUSMMFX-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vivo inhibitory concentration against AT2 receptor of rat adrenal membrane
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 701.8, ALogP 6.55, HBA 7, HBD 3, PSA 139.26, QED 0.14
Compound (SMILES): Cc1ccc(CCC[C@H](CC(=O)NO)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCc2ccccc2)cc1
InChIKey: AHLWGTUBPHXANM-IZLXSDGUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of the collagenase enzyme.
Measurement: Ki = 921 nM (pChEMBL 6.039999961853027)
Descriptors: MW 521.7, ALogP 4.64, HBA 4, HBD 4, PSA 107.53, QED 0.21
Compound (SMILES): O=C(C[C@@H](CCCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1)NO
InChIKey: FMRZZWFHPADOAW-SXOMAYOGSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of the collagenase enzyme.
Measurement: Ki = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 507.68, ALogP 4.34, HBA 4, HBD 4, PSA 107.53, QED 0.23
Compound (SMILES): CCCn1c(=O)c2c(nc(/C=C/c3ccc(OC)cc3)n2C)n(CCC)c1=O
InChIKey: YADAAFDDAMXDEJ-FMIVXFBMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CHA from Adenosine A1 receptor of rat forebrain membranes (shielded from light)
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 382.46, ALogP 2.9, HBA 7, HBD 0, PSA 71.05, QED 0.63
Compound (SMILES): Cc1cc(C)[n+](-c2ccc(S(=O)(=O)Nc3nnc(S(N)(=O)=O)s3)cc2)c(C)c1C.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: GJODKCLLKMWGDQ-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition constant evaluated for the inhibition of bovine CA IV (Carbonic anhydrase IV)
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 454.58, ALogP 1.5, HBA 7, HBD 2, PSA 135.99, QED 0.56
Compound (SMILES): COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc2c1
InChIKey: JGUZGNYPMHHYRK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: IC50 was measured as concentration required to inhibit 50% of HIV-integrase integration
Measurement: IC50 = 28700 nM (pChEMBL 4.539999961853027)
Descriptors: MW 316.27, ALogP 2.29, HBA 7, HBD 4, PSA 120.36, QED 0.54
Compound (SMILES): CCc1nc2ccc(NC(=O)NC(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC2CC2)cc1F
InChIKey: GONBGRAZGKAXAL-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vivo inhibitory concentration against AT2 receptor of rat adrenal membrane
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 649.75, ALogP 5.56, HBA 8, HBD 3, PSA 148.49, QED 0.19
Compound (SMILES): O=C(C[C@@H](CCCc1ccc(Cl)cc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1)NO
InChIKey: OHBYAEPYMITRJA-VPUSJEBWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of the collagenase enzyme.
Measurement: Ki = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 542.12, ALogP 4.99, HBA 4, HBD 4, PSA 107.53, QED 0.2
Compound (SMILES): O=C(O)C1CCCN(CCSC(c2ccccc2)(c2ccccc2)c2ccccc2)C1
InChIKey: JRHIZITXMGMVQP-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P48066
Assay: Inhibitory activity against human sodium and chloride dependent GABA transporter 3
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 431.6, ALogP 5.51, HBA 3, HBD 1, PSA 40.54, QED 0.48
Compound (SMILES): O=C1NCN(c2ccc(Cl)cc2)C12CCN(C1Cc3cccc4cccc1c34)CC2
InChIKey: QFAPNJQECYOFGS-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]naloxone from human kappa opioid receptor
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 417.94, ALogP 4.52, HBA 3, HBD 1, PSA 35.58, QED 0.67
Compound (SMILES): Cc1ccc(CCC[C@H](CC(=O)NO)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCC(=O)NCCNS(=O)(=O)N2CCOCC2)cc1
InChIKey: LHIMKPOFOYDWFM-IZLXSDGUSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory constant against matrix metalloprotease-3
Measurement: Ki = 2.75 nM (pChEMBL 8.5600004196167)
Descriptors: MW 680.87, ALogP 1.07, HBA 8, HBD 6, PSA 195.27, QED 0.07
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CCNC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CCCc2ccc(Cl)cc2)CC(=O)NO)cc1
InChIKey: BUFVDSAQIYWDGD-UHSQPCAPSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory constant against matrix metalloprotease-3
Measurement: Ki = 6.35 nM (pChEMBL 8.199999809265137)
Descriptors: MW 692.28, ALogP 3.14, HBA 7, HBD 6, PSA 196.79, QED 0.1
Compound (SMILES): CCCn1c(=O)c2c(nc(/C=C/c3ccc(Cl)cc3)n2C)n(CCC)c1=O
InChIKey: ZPJUNXOZGNTJJS-DHZHZOJOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from Adenosine A2a receptor of rat forebrain membranes (shielded from light)
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 386.88, ALogP 3.54, HBA 6, HBD 0, PSA 61.82, QED 0.65
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCc3ccccn3)cc2c(=O)n1-c1ccc(N)cc1.O=S(=O)(O)O
InChIKey: NVGOUBIJVPSVSL-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 567.6, ALogP 5.03, HBA 10, HBD 1, PSA 124.13, QED 0.19
Compound (SMILES): O=C(O)C1=CCCNC1
InChIKey: QTDZOWFRBNTPQR-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Inhibitory activity against human GABA transporter-1 (hGAT1)
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 127.14, ALogP -0.01, HBA 2, HBD 2, PSA 49.33, QED 0.52
Compound (SMILES): O=C(O)[C@@H]1CCCNC1
InChIKey: XJLSEXAGTJCILF-RXMQYKEDSA-N
Target: Sodium- and chloride-dependent GABA transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P48066
Assay: Inhibitory activity against human sodium and chloride dependent GABA transporter 3
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 129.16, ALogP 0.07, HBA 2, HBD 2, PSA 49.33, QED 0.53
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1OC
InChIKey: MRIAQLRQZPPODS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 402.4, ALogP 3.51, HBA 8, HBD 0, PSA 85.59, QED 0.59
Compound (SMILES): CC(=O)N(C)C(C)C#CCN1CCCC1
InChIKey: VHYUYQHTMPWAPK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity at [3H]CD radiolabeled muscarinic M2 receptor in rat cortex.
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 208.3, ALogP 0.95, HBA 2, HBD 0, PSA 23.55, QED 0.63
Compound (SMILES): C[N+]1(C)CCC(OC(=O)C(c2ccccc2)c2ccccc2)CC1.[I-]
InChIKey: WWJHRSCUAQPFQO-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Compound was tested for inhibiting [3H]N-Methyl-scopolamine Binding to Muscarinic receptor (M2) in Rat Heart
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 324.44, ALogP 3.6, HBA 2, HBD 0, PSA 26.3, QED 0.63
Compound (SMILES): CCCCC(CC(=O)NO)S(=O)(=O)C1CCCCC1
InChIKey: LUHJAOVICRNTRC-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory activity against Endothelin-converting enzyme 1
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 291.41, ALogP 2.19, HBA 4, HBD 2, PSA 83.47, QED 0.56
Compound (SMILES): CCNC(=O)Nc1ccc2nc(CC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)OCCC4CC4)cc3F)c(=O)c2c1
InChIKey: NPBJGLQTLJRBIP-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vivo inhibitory concentration against AT2 receptor of rat adrenal membrane
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 635.72, ALogP 5.17, HBA 8, HBD 3, PSA 148.49, QED 0.21
Compound (SMILES): CCCCc1nc2ccc(NC(=O)N(C)C(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC2CC2)cc1F
InChIKey: COFPUUSXDAODDA-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vivo inhibitory concentration against AT2 receptor of rat adrenal membrane
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 691.83, ALogP 6.68, HBA 8, HBD 2, PSA 139.7, QED 0.16
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCCC)nc3ccc(NC(=O)N(C)C(C)C)cc3c2=O)c(F)c1
InChIKey: YZRHNUCZSNUXFT-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vivo inhibitory concentration against AT2 receptor of rat adrenal membrane
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 679.81, ALogP 6.68, HBA 8, HBD 2, PSA 139.7, QED 0.15
Compound (SMILES): Cc1ccc(CCC[C@H](CC(=O)O)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCCCN2CCOCC2)cc1
InChIKey: RGTVFBJQARSWHO-IZLXSDGUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of the Collagenase enzyme was determined from purified NSO cells.
Measurement: Ki = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 543.75, ALogP 4.09, HBA 5, HBD 3, PSA 107.97, QED 0.27
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: XTNWQOXFVSNCOT-QNWIHAEASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Intracellular levels of cAMP in HEK 293 cells expressing human melanocortin 4 receptor (hMC4R)
Measurement: EC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 984.17, ALogP -0.71, HBA 10, HBD 11, PSA 347.29, QED 0.05
Compound (SMILES): COc1ccc(C(OCCN2CCCC(C(=O)O)C2)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1
InChIKey: HSSYPZBJVLXPLH-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Inhibition of human GABA transporter (hBGT-1) activity.
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 514.45, ALogP 6.11, HBA 4, HBD 1, PSA 59, QED 0.35
Compound (SMILES): O=C1NCN(c2cccc(Br)c2)C12CCN(C1Cc3cccc4cccc1c34)CC2
InChIKey: AVSGXJXRFGUGTJ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]naloxone from human kappa opioid receptor
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 462.39, ALogP 4.63, HBA 3, HBD 1, PSA 35.58, QED 0.6
Compound (SMILES): O=C1NCN(c2cccc(F)c2)C12CCN(C1Cc3cccc4cccc1c34)CC2
InChIKey: CAJFOZGSDFEZSJ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]naloxone from human kappa opioid receptor
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 401.49, ALogP 4, HBA 3, HBD 1, PSA 35.58, QED 0.71
Compound (SMILES): CCCCC(CC(=O)NO)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: YPLGVMIJHPJLRA-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibitory activity against endopeptidase enzyme (NEP).
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 335.43, ALogP 3.07, HBA 4, HBD 2, PSA 83.47, QED 0.6
Compound (SMILES): Cc1oc(C2NCC(O)C2O)cc1C(=O)NC(C)C
InChIKey: VHRUAYMCMAKGDX-UHFFFAOYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibitory concentration against alpha-L-Fucosidase of human placenta
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 268.31, ALogP 0.09, HBA 5, HBD 4, PSA 94.73, QED 0.62
Compound (SMILES): O=C(O)CCNC(=O)CCNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCc1ccc(Cl)cc1)CC(=O)NO
InChIKey: JJZXSGSWLVQWHL-GGAORHGYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory constant against matrix metalloprotease-3
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 581.11, ALogP 2.73, HBA 6, HBD 6, PSA 173.93, QED 0.12
Compound (SMILES): Cc1c2cc(c(C)[n+]1-c1ccc(S(=O)(=O)Nc3nnc(S(N)(=O)=O)s3)cc1)CCCCCCCCC2.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: UTVSLTWGWRNBMS-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition constant evaluated for the inhibition of bovine CA IV (Carbonic anhydrase IV)
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 550.75, ALogP 3.71, HBA 7, HBD 2, PSA 135.99, QED 0.46
Compound (SMILES): Cc1c(-c2ccccc2)cc(C)[n+](-c2ccc(S(=O)(=O)Nc3nnc(S(N)(=O)=O)s3)cc2)c1C.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: NKVYJIUBXBSTFE-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition constant evaluated for the inhibition of bovine CA IV (Carbonic anhydrase IV)
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 516.65, ALogP 2.86, HBA 7, HBD 2, PSA 135.99, QED 0.38
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(-[n+]3c(-c4ccccc4)cccc3-c3ccccc3)cc2)s1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: UUUJIJRPADHFGP-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition constant evaluated for the inhibition of bovine CA IV (Carbonic anhydrase IV)
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 550.67, ALogP 3.6, HBA 7, HBD 2, PSA 135.99, QED 0.3
Compound (SMILES): CC(C)Nc1nc(Cl)c(-c2cc(N)cc(C(=O)O)c2)n(CC(=O)NCc2ccc(C(=N)N)cc2)c1=O
InChIKey: XDNNQWBDYFHHSY-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 511.97, ALogP 2.26, HBA 8, HBD 6, PSA 189.21, QED 0.14
Compound (SMILES): C[N+]1(C)CCC2(CC1)OC(=O)C(c1ccccc1)(c1ccccc1)O2.[I-]
InChIKey: FBPHTHKZWFXRBN-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Compound was tested for inhibiting [3H]N-Methyl-scopolamine Binding to Muscarinic receptor (M3) in Rat Submaxillary Gland
Measurement: Ki = 2.951 nM (pChEMBL 8.529999732971191)
Descriptors: MW 338.43, ALogP 3.07, HBA 3, HBD 0, PSA 35.53, QED 0.62
Compound (SMILES): Oc1ccc2[nH]cc(/C=N/Nc3ncc[nH]3)c2c1
InChIKey: JQSXLHFJQDVRNF-FRKPEAEDSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Agonistic activity against 5-hydroxytryptamine 2A receptor in rat cortex using [3H]ketanserin
Measurement: Ki = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 241.25, ALogP 2.04, HBA 4, HBD 4, PSA 89.09, QED 0.42
Compound (SMILES): CCCCC(CC(=O)NO)[S+]([O-])c1ccccc1
InChIKey: SQIUCETXNXHTSW-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory activity against Endothelin-converting enzyme 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 269.37, ALogP 2.25, HBA 3, HBD 2, PSA 72.39, QED 0.45
Compound (SMILES): N=C(N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NCCc3ccccc3)c2=O)cc1
InChIKey: DWXVAXFBBBGUFA-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 515.02, ALogP 3.82, HBA 6, HBD 4, PSA 125.89, QED 0.19
Compound (SMILES): Cc1cccc(C(C)c2c[nH]cn2)c1C
InChIKey: CUHVIMMYOGQXCV-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 200.28, ALogP 3.18, HBA 1, HBD 1, PSA 28.68, QED 0.79
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCOc2ccc(F)cc2)C[C@H]1OC
InChIKey: DCSUBABJRXZOMT-RBBKRZOGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG channel expressed in HEK293 cells at -80 mV holding potential by automated patch clamp method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 465.95, ALogP 3.36, HBA 6, HBD 2, PSA 86.05, QED 0.44
Compound (SMILES): O=C(C[C@@H](CCCCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1)NO
InChIKey: ZWZXXDZMSDNWNF-IZLXSDGUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of the collagenase enzyme.
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 521.7, ALogP 4.73, HBA 4, HBD 4, PSA 107.53, QED 0.15
Compound (SMILES): COc1ccc(CCC[C@H](CC(=O)NO)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCc2ccccc2)cc1
InChIKey: AAMWPNSLYMJRGM-IAPPQJPRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of the collagenase enzyme.
Measurement: Ki = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 537.7, ALogP 4.34, HBA 5, HBD 4, PSA 116.76, QED 0.2
Compound (SMILES): CSCCC(NC(=O)[C@@H](Cc1c(C)[nH]c2ccccc12)NC(=O)C(NC(=O)N1[C@H](C)CCC[C@@H]1C)C1CC1)C(=O)O
InChIKey: XUXCOWLSMHJSSY-OTQGITMZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards Endothelin A receptor in human neuroblastoma-derived cell line SK-N-MC membranes
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 585.77, ALogP 3.58, HBA 5, HBD 5, PSA 143.63, QED 0.26
Compound (SMILES): CCC(CC)Nc1cc(C(=O)O)ccc1N1C(=O)CCC1(CO)CO
InChIKey: BNIJJJRESBVRNB-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Udorn/307/1972 H3N2)
UniProt: P0DOF9
Assay: Inhibition of Influenza A virus (A/udorn/1972(H3N2)) neuraminidase using fluorogenic substrate 2'-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic acid preincubated with inhibitor for 30 mins measured after 15 mins by fluorescence analysis
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 350.42, ALogP 1.84, HBA 5, HBD 4, PSA 110.1, QED 0.57
Compound (SMILES): O=C(C[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1)NO
InChIKey: FCKWIYZMPDIGLV-FTJBHMTQSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of the collagenase enzyme.
Measurement: Ki = 618 nM (pChEMBL 6.210000038146973)
Descriptors: MW 493.65, ALogP 3.95, HBA 4, HBD 4, PSA 107.53, QED 0.25
Compound (SMILES): O=C(C[C@@H](CCCc1ccc(F)cc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1)NO
InChIKey: XQSIQJLWCRJICL-VPUSJEBWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of the collagenase enzyme.
Measurement: Ki = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 525.67, ALogP 4.47, HBA 4, HBD 4, PSA 107.53, QED 0.22
Compound (SMILES): CN(C)CCCCNC(=O)CCNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCc1ccc(Cl)cc1)CC(=O)NO
InChIKey: QCHJWCBHICZTTP-VPUSJEBWSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory constant against matrix metalloprotease-3
Measurement: Ki = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 608.22, ALogP 3.59, HBA 6, HBD 5, PSA 139.87, QED 0.09
Compound (SMILES): Cc1ccc(CCC[C@H](CC(=O)NO)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCC(=O)NCCCCN2CCOCC2)cc1
InChIKey: RHQDIPUHXQNFIY-IHLOFXLRSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory constant against matrix metalloprotease-3
Measurement: Ki = 2.61 nM (pChEMBL 8.579999923706055)
Descriptors: MW 629.84, ALogP 3.02, HBA 7, HBD 5, PSA 149.1, QED 0.09
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccccc2)s1
InChIKey: PWDGTQXZLNDOKS-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against Carbonic anhydrase IV isolated from bovine lung
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 320.38, ALogP -0.01, HBA 7, HBD 2, PSA 132.11, QED 0.81
Compound (SMILES): Cc1cc(C(C)(C)C)[n+](-c2ccc(S(=O)(=O)Nc3nnc(S(N)(=O)=O)s3)cc2)c(C(C)(C)C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: BDAIEWMPSNKUEP-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition constant evaluated for the inhibition of bovine CA IV (Carbonic anhydrase IV)
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 524.71, ALogP 3.17, HBA 7, HBD 2, PSA 135.99, QED 0.49
Compound (SMILES): CC(=O)N(CCCCN=C(N)N)C1CCC(N(CCc2c[nH]c3ccccc23)C(C)=O)CC1
InChIKey: HIPKOCIWMSCDNI-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor (hMC4R) using [125I]NDP-alpha-MSH as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.62, ALogP 2.77, HBA 3, HBD 3, PSA 120.81, QED 0.29
Compound (SMILES): O=C(N[C@@H](CC1CCCCC1)C(=O)NCCN1CCOCC1)[C@H](CCCc1ccccc1)CP(=O)(O)O
InChIKey: PENUYKDCGZXPRG-RPBOFIJWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of the Collagenase enzyme was determined from purified NSO cells.
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 537.64, ALogP 2.71, HBA 5, HBD 4, PSA 128.2, QED 0.27