lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: OPOYAWWWOKBVEB-UJDBECHCSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 659.63
Compound (SMILES): NCCc1c(NC(=O)[C@H](CC#Cc2ccc(F)cc2F)NCP(=O)(O)O)[nH]c2ccccc12
InChIKey: GHDFGPQHLSHHMQ-FQEVSTJZSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory activity was assessed on CHO cells expressing recombinant human Endothelin-converting enzyme 1 (ECE-1).
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 476.42, ALogP 2.42, HBA 4, HBD 6, PSA 140.47, QED 0.22
Compound (SMILES): O=C([O-])c1ccccc1CCCn1cnc2c1NC=NCC2O.[Na+]
InChIKey: WRYNUGRMWMGKHS-UHFFFAOYSA-M
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against calf intestinal Adenosine deaminase (ADA)
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 314.35, ALogP 1.7, HBA 6, HBD 3, PSA 99.74, QED 0.78
Compound (SMILES): CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccccc1[N+](=O)[O-]
InChIKey: ZQIOEYNQFIXWJE-SFQUDFHCSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibition of [125I]AII specific binding towards Angiotensin II receptor in rat mesenteric membranes.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 425.51, ALogP 4.95, HBA 6, HBD 1, PSA 98.26, QED 0.28
Compound (SMILES): CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccccc1Cl
InChIKey: SNEASOMYEIJPCK-SFQUDFHCSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Tested for binding affinity to Angiotensin II receptor, type 1
Measurement: IC50 = 4530 nM (pChEMBL 5.340000152587891)
Descriptors: MW 414.96, ALogP 5.7, HBA 4, HBD 1, PSA 55.12, QED 0.46
Compound (SMILES): O=C1N(Cc2ccc3c[nH]nc3c2)[C@H](CCc2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2c[nH]nc2c1
InChIKey: HJBJOSQKBXBTER-CKOYEXALSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant of HIV protease inhibitors
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 570.7, ALogP 5.85, HBA 4, HBD 3, PSA 101.14, QED 0.2
Compound (SMILES): O=C1N(Cc2ccc3[nH]ncc3c2)[C@H](CCc2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2[nH]ncc2c1
InChIKey: XYUHJAIPECDEBR-CKOYEXALSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 0.023 nM (pChEMBL 10.640000343322754)
Descriptors: MW 570.7, ALogP 5.85, HBA 4, HBD 3, PSA 101.14, QED 0.2
Compound (SMILES): O=C1N(Cc2cccc(-c3cc[nH]n3)c2)[C@H](CCc2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(-c2cc[nH]n2)c1
InChIKey: JWGRPULBGOAZNR-UJTUJTOWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant of HIV protease inhibitors
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 622.77, ALogP 6.88, HBA 4, HBD 3, PSA 101.14, QED 0.15
Compound (SMILES): Cc1ccc(C(=O)O)c(CCCn2cnc3c2NC=NCC3O)c1
InChIKey: NXCSBXVIDCOCGM-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against calf intestinal Adenosine deaminase (ADA)
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 328.37, ALogP 2.01, HBA 6, HBD 3, PSA 99.74, QED 0.78
Compound (SMILES): CN(C)C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1F)c1cccc(C(=N)N)c1
InChIKey: OAOGFWYBMSRFSA-FCDQGJHFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 513.57, ALogP 3.31, HBA 5, HBD 4, PSA 142.37, QED 0.21
Compound (SMILES): CS(=O)(=O)C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(=N)N)c1
InChIKey: PCEHVXTUZMBRAE-LSDHQDQOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 530.6, ALogP 2.65, HBA 6, HBD 4, PSA 173.27, QED 0.2
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O
InChIKey: PXGPLTODNUVGFL-YNNPMVKQSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Mus musculus
UniProt: P43117
Assay: Agonist activity at FP receptor in mouse 3T3 fibroblast cells assessed as intracellular calcium mobilization by FLIPR
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 354.49, ALogP 3.04, HBA 4, HBD 4, PSA 97.99, QED 0.32
Compound (SMILES): O=P(O)(O)CN[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nn[nH]n1
InChIKey: UUMKQZVEZSXWBY-HNNXBMFYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition against recombinant human Endothelin converting enzyme 1 activity
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 359.33, ALogP 1.88, HBA 5, HBD 4, PSA 124.02, QED 0.47
Compound (SMILES): c1ccc(Nc2ncnc3ccccc23)cc1
InChIKey: MTSNDBYBIZSILH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Evaluation of inhibitory activity against phospholipase C-gamma1 phosphorylation by Epidermal growth factor receptor enzyme isolated from A431 cells.
Measurement: IC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 221.26, ALogP 3.37, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): Brc1cccc(Nc2ncnc3cc4c(cnn4CCN4CCOCC4)cc23)c1
InChIKey: ZNHHYTFVIUDETO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of the phosphorylation of a random polyglutamic acid/tyrosine copolymer by human epidermal growth factor receptor(EGFR) prepared from human A431 carcinoma cells
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 453.34, ALogP 3.82, HBA 7, HBD 1, PSA 68.1, QED 0.5
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H]1CCCCNC(=O)C[C@H](NC(=O)[C@@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(N)=O
InChIKey: OZQPRMAYOQICHP-LOBOJTKKSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Effective concentration required for maximum agonist response at melanocortin 1 receptor from frog skin.
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 1117.28
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(N)=O
InChIKey: DUYUSGKRSDSGJV-WFESNETRSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Effective concentration required for maximum agonist response at melanocortin 1 receptor from frog skin.
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1114.3
Compound (SMILES): CC(=O)c1ccc(COCCCc2c[nH]cn2)cc1
InChIKey: JDEZQQMJTFLAHJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressing CHO cells
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 258.32, ALogP 2.76, HBA 3, HBD 1, PSA 54.98, QED 0.61
Compound (SMILES): CCC(=O)C1C(c2ccc3cc(C(C)C)ccc3c2)CC2CCC1N2C
InChIKey: OBQNBIYHGKLYKZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity in displacing [125I]- RTI-55 binding to dopamine transporter in rat striatal membranes
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 349.52, ALogP 5.51, HBA 2, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): CCC(=O)C1C(c2ccc3cc(I)ccc3c2)CC2CCC1N2C
InChIKey: HPOGLTQFYAJYLV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity in displacing [125I]- RTI-55 binding to dopamine transporter in rat striatal membranes
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 433.33, ALogP 4.99, HBA 2, HBD 0, PSA 20.31, QED 0.64
Compound (SMILES): CC1=C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: XJOOMMHNYOJWCZ-UKRRQHHQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Competition in vitro with the dopamine receptor D2 antagonist [3H]spiperone, for binding sites on calf caudate membranes.
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 238.33, ALogP 3.07, HBA 1, HBD 1, PSA 19.03, QED 0.7
Compound (SMILES): C=C(C)c1c(OC)ccc2cc(C3CC4CCC(C3C(=O)CC)N4C)ccc12
InChIKey: HNDBRFIOUNWISY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity in displacing [125I]- RTI-55 binding to dopamine transporter in rat striatal membranes
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 377.53, ALogP 5.43, HBA 3, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): CCC(=O)C1C(c2ccc3c(CC)c(OC)ccc3c2)CC2CCC1N2C
InChIKey: AEOXYMZMDLKZPQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity in displacing [125I]- RTI-55 binding to dopamine transporter in rat striatal membranes
Measurement: IC50 = 30.8 nM (pChEMBL 7.510000228881836)
Descriptors: MW 365.52, ALogP 4.96, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): O=C1N(Cc2ccccc2)[C@H](CCc2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccccc1
InChIKey: DZTSJPNBPICINL-XWHIBYANSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV protease
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 490.65, ALogP 6.1, HBA 2, HBD 1, PSA 43.78, QED 0.31
Compound (SMILES): O=C1N[C@H](CCc2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccccc1
InChIKey: OVTFTTYZDSKPMS-UBFVSLLYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for the inhibitory activity against HIV-protease
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 400.52, ALogP 4.19, HBA 2, HBD 2, PSA 52.57, QED 0.62
Compound (SMILES): O=C1N(CC2CC2)[C@H]([C@@H](O)Cc2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N1CC1CC1
InChIKey: PQMBODHCTIXNLD-ZJSPYRCASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant of HIV protease inhibitors
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 434.58, ALogP 3.49, HBA 3, HBD 2, PSA 64.01, QED 0.64
Compound (SMILES): COc1ccc(-c2cccs2)cc1/C=C/C(=O)c1ccc(OCc2ccc(N)cc2)c(OC)c1
InChIKey: DTRWXAZXRNPNON-KPKJPENVSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha-induced VCAM-1 expression
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 471.58, ALogP 6.49, HBA 6, HBD 1, PSA 70.78, QED 0.17
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCNCc1ccoc1
InChIKey: RUJDAYLPXBMWEC-DOFZRALJSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of fatty acid amide hydrolase (FAAH) was determined using rat brain homogenates as the enzyme source and [3H]anandamide as substrate
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 369.59, ALogP 7.51, HBA 2, HBD 1, PSA 25.17, QED 0.23
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCc1ccoc1
InChIKey: FZNNBSHTNRBBBD-DOFZRALJSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 383.58, ALogP 7.04, HBA 2, HBD 1, PSA 42.24, QED 0.25
Compound (SMILES): Brc1cccc(Nc2ncnc3cc4[nH]ccc4cc23)c1
InChIKey: BBFWQWIFLDQYQQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of epidermal growth factor receptor prepared from human A431 carcinoma cells.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 339.2, ALogP 4.62, HBA 3, HBD 2, PSA 53.6, QED 0.56
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)SCc1ccco1
InChIKey: PZFYXVJBUZGUQW-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity against G protein coupled Cannabinoid receptor 1 using [3H]WIN-55212-2 in rat cerebellum membranes
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 400.63, ALogP 8.19, HBA 3, HBD 0, PSA 30.21, QED 0.21
Compound (SMILES): Cc1ccc(CC[C@H](O)CC[C@@H]2[C@@H](CCCCCCC(=O)O)[C@@H](O)C[C@H]2O)cc1
InChIKey: MPWQKOQJCWHXTK-BVAFDOMYSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Displacement of [3H]PGF-2 from human FP-receptor expressed in CHO-KI cells
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 406.56, ALogP 3.85, HBA 4, HBD 4, PSA 97.99, QED 0.37
Compound (SMILES): Cc1ccccc1CC[C@H](O)CC[C@@H]1[C@@H](CCCCCCC(=O)O)[C@@H](O)C[C@H]1O
InChIKey: KPGHPIKMOMXLLY-BVAFDOMYSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Displacement of [3H]PGF-2 from human FP-receptor expressed in CHO-KI cells
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 406.56, ALogP 3.85, HBA 4, HBD 4, PSA 97.99, QED 0.37
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@H](Cc2ccc(I)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]([C@@H](C)O)C(=O)N1)C(N)=O
InChIKey: JXENZCFMNWMJQA-NWKLPLIKSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibition of 1 nM alpha melanocortin stimulating hormone (MSH) from frog skin
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1186.17
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: XZLFSKMZGRMIHM-OGBCTUIFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibitory activity against Beta-secretase 1 was determined
Measurement: IC50 = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 999.09, ALogP -1.44, HBA 13, HBD 13, PSA 399.15, QED 0.04
Compound (SMILES): CCC(=O)C1C(c2ccc(C(C)C)c3ccccc23)CC2CCC1N2C
InChIKey: RBRMVWHMOIEQRO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity in displacing [125I]- RTI-55 binding to dopamine transporter in rat striatal membranes
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 349.52, ALogP 5.51, HBA 2, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): CNc1cccc(CN2C(=O)N(Cc3cccc(NC)c3)[C@H](Cc3ccccc3)[C@H](O)[C@H]2CCc2ccccc2)c1
InChIKey: ZCFIQBOFDHNLOI-CKOYEXALSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV protease
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 548.73, ALogP 6.18, HBA 4, HBD 3, PSA 67.84, QED 0.21
Compound (SMILES): C/C(=C/C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(=N)N)c1
InChIKey: LGNGQSDWPUDDDJ-SQFISAMPSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 434.52, ALogP 3.33, HBA 4, HBD 4, PSA 139.13, QED 0.27
Compound (SMILES): CN1C[C@H](CO)C=C2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: BIXJFIJYBLJTMK-MEBBXXQBSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 254.33, ALogP 2.03, HBA 2, HBD 2, PSA 39.26, QED 0.82
Compound (SMILES): COc1ccc(C(=N)N)cc1/C=C\C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1
InChIKey: DYUWTORSPIIWQO-LCYFTJDESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 450.52, ALogP 2.95, HBA 5, HBD 4, PSA 148.36, QED 0.25
Compound (SMILES): O=C1N(Cc2ccccc2)[C@H]([C@@H](Br)Cc2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccccc1
InChIKey: HZQKKLCDSRMIMN-BVEPWEIPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant of HIV protease inhibitors
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 569.54, ALogP 6.47, HBA 2, HBD 1, PSA 43.78, QED 0.23
Compound (SMILES): O=C1N[C@H]([C@@H](O)Cc2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccccc1
InChIKey: QSKGZBATWUYUIC-RCTAOEEJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant of HIV protease inhibitors
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 416.52, ALogP 3.16, HBA 3, HBD 3, PSA 72.8, QED 0.55
Compound (SMILES): CC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: IFIIAOWTABNCGN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]- Ang II from type 1 Angiotensin II receptor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 484.56, ALogP 5.24, HBA 5, HBD 1, PSA 87.13, QED 0.36
Compound (SMILES): O=C(O)CCCCCC[C@@H]1[C@@H](CC[C@@H](O)CCc2ccc(C(F)(F)F)cc2)[C@H](O)C[C@@H]1O
InChIKey: CLZNYVHQDWXKEA-AHJNKEMKSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Displacement of [3H]PGF-2 from human FP-receptor expressed in CHO-KI cells
Measurement: IC50 = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 460.53, ALogP 4.56, HBA 4, HBD 4, PSA 97.99, QED 0.32
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(N(C)C)cc3)[nH]c2n(CCC)c1=O
InChIKey: RBGRULNDEDUAGX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against A1 adenosine receptors of the central nervous system
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 355.44, ALogP 2.44, HBA 6, HBD 1, PSA 75.92, QED 0.74
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc3c(c2)OC(O)(O)O3)cc(-c2cccs2)c1OC
InChIKey: FXAIBAOPZFCJOK-FNORWQNLSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha-induced VCAM-1 expression
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 426.45, ALogP 3.7, HBA 8, HBD 2, PSA 94.45, QED 0.35
Compound (SMILES): O=C([O-])c1cccc(OCCn2cnc3c2NC=NCC3O)c1.[Na+]
InChIKey: QLIYJMDAXXJSJV-UHFFFAOYSA-M
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against calf intestinal Adenosine deaminase (ADA)
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 316.32, ALogP 1.15, HBA 7, HBD 3, PSA 108.97, QED 0.76
Compound (SMILES): CC1(C)CCC(C)(C)c2cc3cc(-c4ccc(C(=O)O)cc4)ccc3cc21
InChIKey: KBUHKLGVLUHYJL-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity to retinoic acid receptor alpha using [3H]CD 367 as radioligand
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 358.48, ALogP 6.55, HBA 1, HBD 1, PSA 37.3, QED 0.56
Compound (SMILES): N#Cc1ccc(NC(=O)Nc2ccccc2Br)c2nn[nH]c12
InChIKey: SEDUMQWZEOMXSO-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 (unknown origin)
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 357.17, ALogP 3.24, HBA 4, HBD 3, PSA 106.49, QED 0.65
Compound (SMILES): CCCCCCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: GIZOLJFZRGOBAC-GKZAWMSCSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 699.74
Compound (SMILES): CC/C=N/OCC(O)CNC(C)(C)C.O=C(O)/C=C/C(=O)O
InChIKey: NDHYIUBMLSUCRK-SMUUFOEFSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Binding affinity against beta-1-adrenergic receptor in rat brain
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 202.3, ALogP 1.15, HBA 4, HBD 2, PSA 53.85, QED 0.5
Compound (SMILES): CC/C=N/OCC(O)CNC(C)C.O=C(O)/C=C/C(=O)O
InChIKey: TYGOTIAJLOOLSK-IERGNXEDSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Binding affinity against beta-1-adrenergic receptor in rat brain
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 188.27, ALogP 0.76, HBA 4, HBD 2, PSA 53.85, QED 0.46
Compound (SMILES): CCCC1=NC(C(F)(F)F)(C(F)(F)F)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: WDYSVLPLARKDGE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]- Ang II from type 1 Angiotensin II receptor
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 496.42, ALogP 4.94, HBA 5, HBD 1, PSA 87.13, QED 0.49
Compound (SMILES): CCCC1=NC2(CC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: PXIWCLNSWXRBLD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]- Ang II from type 1 Angiotensin II receptor
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 386.46, ALogP 3.61, HBA 5, HBD 1, PSA 87.13, QED 0.7
Compound (SMILES): O=C(O)CCCCCC[C@@H]1[C@@H](CC[C@@H](O)CCc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O
InChIKey: DSVAWVBHUBDAPY-AHJNKEMKSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Displacement of [3H]PGF2-alpha from human FP-receptor expressed in CHO-KI cells
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 460.53, ALogP 4.56, HBA 4, HBD 4, PSA 97.99, QED 0.32
Compound (SMILES): CC(=O)c1ccc(OCc2ccc(CN3CCCC3)cc2)cc1.O=C(O)C(=O)O
InChIKey: BELJCUQQCDVGKE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressing CHO cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 309.41, ALogP 4.06, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): COc1cc(C(=O)/C=C/c2cc(-c3cccs3)ccc2OC)ccc1O
InChIKey: WYGPQDZXWQAMBY-SOFGYWHQSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha-induced VCAM-1 expression
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 366.44, ALogP 5.03, HBA 5, HBD 1, PSA 55.76, QED 0.49
Compound (SMILES): CN(C)[C@H]1CC[C@@H](c2ccc(C(F)(F)F)cc2)c2ccccc21
InChIKey: IXRGQPNGUCFHMV-YJBOKZPZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in synaptosomal preparation in rat corpus striatum, using [3H]dopamine
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 319.37, ALogP 5.23, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): O=C(O)Cc1cccc(Cn2cnc3c2NC=NCC3O)c1
InChIKey: HEPOTXIVMPVHAR-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against calf intestinal Adenosine deaminase (ADA)
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 300.32, ALogP 1.05, HBA 6, HBD 3, PSA 99.74, QED 0.78
Compound (SMILES): O=C(O)CCCCCC[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2F)[C@H](O)C[C@@H]1O
InChIKey: ZGXUCMQIVLIZTA-DMPNSMEDSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Displacement of [3H]PGF-2 from human FP-receptor expressed in CHO-KI cells
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 410.53, ALogP 3.68, HBA 4, HBD 4, PSA 97.99, QED 0.37
Compound (SMILES): C[C@@H]1Cc2cc(Br)cc3[nH]c(=O)c(=O)n(c23)[C@@H]1CC(=O)Nc1ccccc1
InChIKey: HHHFZDWACHYGEX-BDJLRTHQSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Affinity measured by using [3H]5,7-dichlorokynurenic acid (DCKA) for the glycine binding site of NMDA receptor
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 428.29, ALogP 3.21, HBA 4, HBD 2, PSA 83.96, QED 0.63
Compound (SMILES): O=C(O)CCCCCC[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2C(F)(F)F)[C@H](O)C[C@@H]1O
InChIKey: ZDNHOENPCVDEQT-DMPNSMEDSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Displacement of [3H]PGF-2 from human FP-receptor expressed in CHO-KI cells
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 460.53, ALogP 4.56, HBA 4, HBD 4, PSA 97.99, QED 0.32
Compound (SMILES): CC1=CC2Cc3nc(O)ccc3C3(C1)NCC(C)=C23
InChIKey: MDYWLSCGOQSWTQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibitory constant against fetal bovine serum (FBS) acetylcholinesterase
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 254.33, ALogP 2.42, HBA 3, HBD 2, PSA 45.15, QED 0.7
Compound (SMILES): CCCC1=NC(C)(C)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: NFZUQYMHANLXTF-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]- Ang II from type 1 Angiotensin II receptor
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 503.62, ALogP 4.79, HBA 5, HBD 1, PSA 95.91, QED 0.48
Compound (SMILES): CCCC1=NC2(CCCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: DXJWQOJWPCPPMJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]- Ang II from type 1 Angiotensin II receptor
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 428.54, ALogP 4.78, HBA 5, HBD 1, PSA 87.13, QED 0.61
Compound (SMILES): N#Cc1cccc(CC[C@H](O)CC[C@@H]2[C@@H](CCCCCCC(=O)O)[C@@H](O)C[C@H]2O)c1
InChIKey: IGPMAEAKYUTWSY-BVAFDOMYSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Displacement of [3H]PGF-2 from human FP-receptor expressed in CHO-KI cells
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 417.55, ALogP 3.42, HBA 5, HBD 4, PSA 121.78, QED 0.36
Compound (SMILES): CCc1cccc(CC[C@H](O)CC[C@@H]2[C@@H](CCCCCCC(=O)O)[C@@H](O)C[C@H]2O)c1
InChIKey: SFYIMOUYRJPZOY-UDIRQSBCSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Displacement of [3H]PGF-2 from human FP-receptor expressed in CHO-KI cells
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 420.59, ALogP 4.11, HBA 4, HBD 4, PSA 97.99, QED 0.34
Compound (SMILES): CCC(C)(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: GOBXSXIHPUGHDS-MDFDAHAVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 657.66
Compound (SMILES): O=C1N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C(c2ccccc2)=NC1(c1ccccc1)c1ccccc1
InChIKey: BJZSOIKHHJHEQZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]- Ang II from type 1 Angiotensin II receptor
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 546.63, ALogP 6.27, HBA 5, HBD 1, PSA 87.13, QED 0.26
Compound (SMILES): CC[C@H]1Cc2cc(Br)cc3[nH]c(=O)c(=O)n(c23)[C@@H]1CC(=O)Nc1ccccc1
InChIKey: DHIWARIOXGZEJJ-YVEFUNNKSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Affinity measured by using [3H]5,7-dichlorokynurenic acid (DCKA) for the glycine binding site of NMDA receptor
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 442.31, ALogP 3.6, HBA 4, HBD 2, PSA 83.96, QED 0.61
Compound (SMILES): C/C(=N\O)c1ccc(OCc2ccc(CN3CCCCC3)cc2)cc1
InChIKey: FZEPGCUMVPBMBP-OQKWZONESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressing CHO cells
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 338.45, ALogP 4.45, HBA 4, HBD 1, PSA 45.06, QED 0.48
Compound (SMILES): O=C(O)C[C@@H]1CCc2cc(Br)cc3[nH]c(=O)c(=O)n1c23
InChIKey: RDSPPHOSNHTINE-QMMMGPOBSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Affinity measured by using [3H]5,7-dichlorokynurenic acid (DCKA) for the glycine binding site of NMDA receptor
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 339.14, ALogP 1.41, HBA 4, HBD 2, PSA 92.16, QED 0.81
Compound (SMILES): CCN(CC)CCOC(=O)C(C)(c1ccc(OC(=O)N(C)C)cc1)c1ccc(OC(=O)N(C)C)cc1
InChIKey: RLHGSWGTSDGUJR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of anticholinesterase activity by their ability to inactivate human serum butyrylcholinesterase
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 499.61, ALogP 4, HBA 7, HBD 0, PSA 88.62, QED 0.46
Compound (SMILES): CCN(CC)CCOC(=O)C(C)(c1ccc(O)cc1)c1ccc(OC(=O)N(C)C)cc1
InChIKey: WSSHBIZVZFEFDX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antimuscarinic activity on the acetylcholine-induced inhibition of contraction of guinea pig ileum which has M2 muscarinic receptor subtype.
Measurement: Kd = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 428.53, ALogP 3.64, HBA 6, HBD 1, PSA 79.31, QED 0.61
Compound (SMILES): C[C@H](NC(CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: LZFZMUMEGBBDTC-JDLVMGNASA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 348.4, ALogP 1.13, HBA 4, HBD 3, PSA 106.94, QED 0.65
Compound (SMILES): Nc1ccc(CN2C(=O)N(Cc3ccc(N)c(F)c3)[C@H](Cc3ccccc3)[C@H](O)[C@H]2CCc2ccccc2)cc1F
InChIKey: FZEXAWHANIIKFQ-XWHIBYANSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV protease
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 556.66, ALogP 5.54, HBA 4, HBD 3, PSA 95.82, QED 0.24
Compound (SMILES): Nc1cc(CN2C(=O)N(Cc3ccc(F)c(N)c3)[C@H](Cc3ccccc3)[C@H](O)[C@H]2CCc2ccccc2)ccc1F
InChIKey: UVBAPKJSTSROOR-XWHIBYANSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV protease
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 556.66, ALogP 5.54, HBA 4, HBD 3, PSA 95.82, QED 0.24
Compound (SMILES): Nc1cccc(CN2C(=O)N(Cc3cccc(N)c3)[C@H](Cc3ccccc3)[C@H](O)[C@H]2CCc2ccccc2)c1
InChIKey: DEUMEBDEWJOWGT-XWHIBYANSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV protease
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 520.68, ALogP 5.26, HBA 4, HBD 3, PSA 95.82, QED 0.26
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCc1ccco1
InChIKey: GSAYXEIDCUNWNR-DOFZRALJSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of fatty acid amide hydrolase (FAAH) was determined using rat brain homogenates as the enzyme source and [3H]anandamide as substrate
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 384.56, ALogP 7.47, HBA 3, HBD 0, PSA 39.44, QED 0.17
Compound (SMILES): O=C(Cc1ccc(CSc2nnc(-c3ccncc3)o2)cc1)NCCc1ccccc1F
InChIKey: UFADFTFWLLEWHZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory concentration against human Glycogen synthase kinase-3
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 448.52, ALogP 4.46, HBA 6, HBD 1, PSA 80.91, QED 0.38
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC1(C)C)C(N)=O
InChIKey: QZTGYAVOYPDBEY-KGVZURNFSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibition of 1 nM alpha melanocortin stimulating hormone (MSH) from frog skin
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1090.3
Compound (SMILES): O=C1Nc2cccnc2N(C2CC2)c2ncccc21
InChIKey: OQFOUJNVZPKSNY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT)
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 252.28, ALogP 2.34, HBA 4, HBD 1, PSA 58.12, QED 0.85
Compound (SMILES): CN1C(=O)c2cccnc2N(CCF)c2ncccc21
InChIKey: VHWMCYSUONKRJA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT)
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 272.28, ALogP 2.17, HBA 4, HBD 0, PSA 49.33, QED 0.84
Compound (SMILES): CCN1c2ncccc2C(=O)Nc2c(Cl)ccnc21
InChIKey: AAWWSWAOXUPEEG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT)
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 274.71, ALogP 2.85, HBA 4, HBD 1, PSA 58.12, QED 0.87
Compound (SMILES): CCN1c2ncccc2C(=O)Nc2c(C)ccnc21
InChIKey: HDVZWQWXAQRFKJ-UHFFFAOYSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepacivirus C
UniProt: C1KIQ2
Assay: Binding affinity to HCV NS3 protease assessed as inhibition constant
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 254.29, ALogP 2.51, HBA 4, HBD 1, PSA 58.12, QED 0.85
Compound (SMILES): O=C(O)c1ccc2ccc(CCc3ccc(O)c(O)c3)nc2c1O
InChIKey: KKXJVJVTYASYEF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against Integrase in 3'-end- processing
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 325.32, ALogP 2.84, HBA 5, HBD 4, PSA 110.88, QED 0.55
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2cnc(CCC3CCCC3)o2)cc1
InChIKey: DWNSMKMERLQDIL-LJAQVGFWSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro efficacy at beta-3 adrenoceptors, quantified by measuring intracellular cAMP.
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 560.72, ALogP 5.53, HBA 7, HBD 3, PSA 117.35, QED 0.18
Compound (SMILES): CC(C)(C)CCCc1ncc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)o1
InChIKey: YLXXVTQNENXHGV-NDEPHWFRSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro efficacy at beta-3 adrenoceptors, quantified by measuring intracellular cAMP.
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 562.74, ALogP 5.77, HBA 7, HBD 3, PSA 117.35, QED 0.18
Compound (SMILES): CCN1c2ncccc2NC(=O)c2cccnc21
InChIKey: XWNWRXNJXBUCDH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT)
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 240.27, ALogP 2.2, HBA 4, HBD 1, PSA 58.12, QED 0.83
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2c(C)ccnc21
InChIKey: ZNNMUOCGWLGZDZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 268.32, ALogP 2.53, HBA 4, HBD 0, PSA 49.33, QED 0.8
Compound (SMILES): Cn1c(=O)c2c(cc(-c3ccc4ccccc4c3)n2C)n(C)c1=O
InChIKey: PMROXYVFRHOXSS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to A1 adenosine receptor from rat cortical membrane in presence of [3H]R-(phenylisopropyl)-adenosine
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 319.36, ALogP 2.4, HBA 5, HBD 0, PSA 48.93, QED 0.54
Compound (SMILES): Cn1c(=O)c2c(cc(-c3cccc4ccccc34)n2C)n(C)c1=O
InChIKey: OYNAOIYNDULPHF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to A1 adenosine receptor from rat cortical membrane in presence of [3H]R-(phenylisopropyl)-adenosine
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 319.36, ALogP 2.4, HBA 5, HBD 0, PSA 48.93, QED 0.54
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2coc(Cc3ccc(F)cc3)n2)cc1
InChIKey: JLPKGMBSBXCEAC-PMERELPUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro efficacy at beta-3 adrenoceptors, quantified by measuring intracellular cAMP.
Measurement: EC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 572.66, ALogP 5.13, HBA 7, HBD 3, PSA 117.35, QED 0.18
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2cnc(CCCC3CCCC3)o2)cc1
InChIKey: SVSGFMKNOJDYEE-PMERELPUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro efficacy at beta-3 adrenoceptors, quantified by measuring intracellular cAMP.
Measurement: EC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 574.75, ALogP 5.92, HBA 7, HBD 3, PSA 117.35, QED 0.16
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2cnc(CC3CCCC3)o2)cc1
InChIKey: IELWQDWPXLFYSD-NDEPHWFRSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro efficacy at beta-3 adrenoceptors, quantified by measuring intracellular cAMP.
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 546.69, ALogP 5.14, HBA 7, HBD 3, PSA 117.35, QED 0.21
Compound (SMILES): CCCCCCc1ncc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)o1
InChIKey: CRWBQDZJYVFCLP-NDEPHWFRSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro efficacy at beta-3 adrenoceptors, quantified by measuring intracellular cAMP.
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 548.71, ALogP 5.53, HBA 7, HBD 3, PSA 117.35, QED 0.17
Compound (SMILES): CN(C)CCCCCCCOc1ccc2oc(-c3ccccc3)cc(=O)c2c1
InChIKey: JQMFSLWEODIEAO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 379.5, ALogP 5.35, HBA 4, HBD 0, PSA 42.68, QED 0.45
Compound (SMILES): O=C(Nc1nnc(S)s1)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1
InChIKey: WRCBYIDAMSAFKR-HNNXBMFYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity for matrix metalloprotease-3
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 413.53, ALogP 2.88, HBA 6, HBD 4, PSA 96.01, QED 0.35
Compound (SMILES): CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)Nc1nnc(S)s1
InChIKey: LUPLBSDRRWYFTC-JTQLQIEISA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity for matrix metalloprotease-3
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 351.46, ALogP 1.65, HBA 6, HBD 3, PSA 87.22, QED 0.56
Compound (SMILES): O=C(Nc1nnc(S)s1)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: KSBUMBLIXYZARX-QMMMGPOBSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity for matrix metalloprotease-3
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 324.39, ALogP 1.64, HBA 6, HBD 4, PSA 104.21, QED 0.49
Compound (SMILES): CCO/N=C/C(O)CNC(C)(C)C.O=C(O)/C=C/C(=O)O
InChIKey: CEDAETXCGKHVTR-AXGWIPDMSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Binding affinity against beta-1-adrenergic receptor in rat brain
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 188.27, ALogP 0.76, HBA 4, HBD 2, PSA 53.85, QED 0.49
Compound (SMILES): CCCO/N=C/C(O)CNC(C)C.O=C(O)/C=C/C(=O)O
InChIKey: BYJTXISEZVIXKQ-AXGWIPDMSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Binding affinity against beta-1-adrenergic receptor in rat brain
Measurement: Ki = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 188.27, ALogP 0.76, HBA 4, HBD 2, PSA 53.85, QED 0.35
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCc1ccco1
InChIKey: APIGNIKRTNRBHU-DOFZRALJSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of fatty acid amide hydrolase (FAAH) was determined using rat brain homogenates as the enzyme source and [3H]anandamide as substrate
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 383.58, ALogP 7.04, HBA 2, HBD 1, PSA 42.24, QED 0.25
Compound (SMILES): O=C(O)C(CCCCn1cnc2c1NC=NCC2O)C(=O)NCc1ccccc1
InChIKey: KDSWXWMNXZPLLK-UHFFFAOYSA-N
Target: AMP deaminase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01432
Assay: Inhibitory activity against porcine heart or recombinant human E-type AMPDA
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 399.45, ALogP 1.56, HBA 7, HBD 4, PSA 128.84, QED 0.37
Compound (SMILES): O=C(O)C(CCCCn1cnc2c1NC=NCC2O)C(=O)OCc1ccccc1
InChIKey: FAGUEBJXKGNLIE-UHFFFAOYSA-N
Target: AMP deaminase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01432
Assay: Inhibitory activity against porcine heart or recombinant human E-type AMPDA
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 400.44, ALogP 1.98, HBA 8, HBD 3, PSA 126.04, QED 0.33
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2coc(-c3ccc(F)c(F)c3)n2)cc1
InChIKey: DNCQXUOWEHOOQR-LJAQVGFWSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro efficacy at beta-3 adrenoceptors, quantified by measuring intracellular cAMP.
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 576.62, ALogP 5.35, HBA 7, HBD 3, PSA 117.35, QED 0.18
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2coc(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIKey: XLXGQVQLOQQNPQ-LJAQVGFWSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro efficacy at beta-3 adrenoceptors, quantified by measuring intracellular cAMP.
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 608.64, ALogP 6.09, HBA 7, HBD 3, PSA 117.35, QED 0.16
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2cc(Cl)cnc21
InChIKey: MDOUOYXTNAKLPW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 288.74, ALogP 2.88, HBA 4, HBD 0, PSA 49.33, QED 0.81
Compound (SMILES): O=C(O)C(CCCCn1cnc2c1NC=NCC2O)(Cc1cccc(C(F)(F)F)c1)C(=O)O
InChIKey: YFHPKJWCBJKRTG-UHFFFAOYSA-N
Target: AMP deaminase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01432
Assay: Inhibitory activity against porcine heart or recombinant human E-type AMPDA
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 468.43, ALogP 2.96, HBA 7, HBD 4, PSA 137.04, QED 0.33
Compound (SMILES): Cn1c(=O)c2c(cc(/C=C/c3ccccc3)n2C)n(C)c1=O
InChIKey: CPTGMMDIEVVMQA-MDZDMXLPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to A1 adenosine receptor from rat cortical membrane in presence of [3H]R-(phenylisopropyl)-adenosine
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 295.34, ALogP 1.75, HBA 5, HBD 0, PSA 48.93, QED 0.72
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2cc(C)cnc21
InChIKey: GWIIZHOTPUTOLU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT)
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 268.32, ALogP 2.53, HBA 4, HBD 0, PSA 49.33, QED 0.8
Compound (SMILES): COc1c(-c2ccccc2)oc2ccc(OCCCCCCN3CCC(O)CC3)cc2c1=O
InChIKey: GLPQOACEPRECSA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 451.56, ALogP 4.86, HBA 6, HBD 1, PSA 72.14, QED 0.44
Compound (SMILES): COc1cc(/C=C/c2ccc3ccc(C(=O)O)c(O)c3n2)cc(O)c1O
InChIKey: CLMLBXMNTZEJCB-GORDUTHDSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 353.33, ALogP 3.23, HBA 6, HBD 4, PSA 120.11, QED 0.53
Compound (SMILES): C[C@H](O)[C@@H](NC(=O)[C@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(N)=O
InChIKey: WZAMLQNJEPHSTH-JMCLYXOWSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Effective concentration required for maximum agonist response at melanocortin 1 receptor from frog skin.
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1130.76
Compound (SMILES): O=c1cc(-c2ccccc2)oc2c(OCCCCCCN3CCC(O)CC3)cccc12
InChIKey: AWSGYSUHPNLJPO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 421.54, ALogP 4.86, HBA 5, HBD 1, PSA 62.91, QED 0.5
Compound (SMILES): CN(C)CCOc1ccc2c(=O)cc(-c3ccccc3)oc2c1
InChIKey: SMIVWJCBSIJRRL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 309.37, ALogP 3.4, HBA 4, HBD 0, PSA 42.68, QED 0.72