lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)C(=O)O.c1cn(-c2ccc(OCc3ccc(CN4CCCCC4)cc3)cc2)cn1
InChIKey: NBXLVKXFMQFVSZ-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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 347.46, ALogP 4.44, HBA 4, HBD 0, PSA 30.29, QED 0.66
Compound (SMILES): CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: JWMHYNYBFJTPHE-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 = 1 nM (pChEMBL 9)
Descriptors: MW 543.69, ALogP 5.72, HBA 5, HBD 1, PSA 95.91, QED 0.37
Compound (SMILES): CCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: OIPITIRPAHRTNW-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 529.66, ALogP 5.33, HBA 5, HBD 1, PSA 95.91, QED 0.43
Compound (SMILES): NCCc1c[nH]c2ccc(Cc3nc(N)no3)cc12
InChIKey: MQYFTEBJWOVBLK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Displacement of radioligand [3H]5-HT binding to 5-hydroxytryptamine 1D receptor in pig caudate membrane
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 257.3, ALogP 1.23, HBA 5, HBD 3, PSA 106.75, QED 0.65
Compound (SMILES): CCCCn1c(Sc2ccccc2)c(C)c(=O)[nH]c1=O
InChIKey: LRAWIWVJQCNVJX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 290.39, ALogP 2.8, HBA 4, HBD 1, PSA 54.86, QED 0.86
Compound (SMILES): Oc1ccc(/C=C/c2ccc3c(Cl)cc(Cl)c(O)c3n2)cc1O
InChIKey: GKVMHOHBRUCKOQ-HNQUOIGGSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.19, ALogP 4.83, HBA 4, HBD 3, PSA 73.58, QED 0.58
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1nnc(S)s1
InChIKey: WFELCPTZICREII-QMMMGPOBSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity for matrix metalloprotease-3
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 323.4, ALogP 1.04, HBA 6, HBD 4, PSA 110, QED 0.49
Compound (SMILES): CNC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)Nc1nnc(S)s1
InChIKey: ZRGXZRGPZWOKOK-VIFPVBQESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity for matrix metalloprotease-3
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 382.43, ALogP 1.21, HBA 8, HBD 4, PSA 139.15, QED 0.26
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)c1ncco1
InChIKey: WWYUNXGFLPTVRR-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory activity against fatty acid amide hydrolase (FAAH)
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 333.52, ALogP 6.89, HBA 3, HBD 0, PSA 43.1, QED 0.19
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCc1nc2ncccc2o1
InChIKey: HISAHICCDRUHQQ-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory activity against fatty acid amide hydrolase (FAAH)
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 370.58, ALogP 7.8, HBA 3, HBD 0, PSA 38.92, QED 0.22
Compound (SMILES): Brc1cccc(Nc2ncnc3ccccc23)c1
InChIKey: SUTRLYZWRGPLSJ-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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 300.16, ALogP 4.14, HBA 3, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(O)c1nc2ncccc2o1
InChIKey: PKMYSWQFDKBDFK-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory activity against fatty acid amide hydrolase (FAAH)
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 386.58, ALogP 7.29, HBA 4, HBD 1, PSA 59.15, QED 0.24
Compound (SMILES): CCCCCCCC/C=C\CCCCCCC(C)C(=O)c1nc2cccnc2o1
InChIKey: XQOJMGIYYNNYFD-KHPPLWFESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory activity against fatty acid amide hydrolase (FAAH)
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 398.59, ALogP 7.69, HBA 4, HBD 0, PSA 55.99, QED 0.17
Compound (SMILES): CC1(C)C2CC1[C@]1(C)OB(C(CCC3OCCO3)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)NC(=O)OCc3ccccc3)O[C@@H]1C2
InChIKey: MDUFXZQIMRWMBO-DSCWFIDJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 687.64
Compound (SMILES): CCC(C)(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)OCc1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: XMSAWCPABLSFFM-ATKGNVCISA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against alpha thrombin
Measurement: Ki = 0.082 nM (pChEMBL 10.09000015258789)
Descriptors: MW 707.72
Compound (SMILES): CCN(CC)CCOC(=O)C(C)(c1ccccc1)c1ccc(OC(=O)NC)cc1
InChIKey: LMNLCZMPOVGXTB-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 Muscarinic acetylcholine receptor M2 subtype.
Measurement: Kd = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 398.5, ALogP 3.6, HBA 5, HBD 1, PSA 67.87, QED 0.65
Compound (SMILES): O=C(NCCCCc1ccccc1)Nc1nnc(S)s1
InChIKey: BFEUMQAVESBAEM-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against Matrix metalloprotease-3
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 308.43, ALogP 2.97, HBA 5, HBD 3, PSA 66.91, QED 0.44
Compound (SMILES): COc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)Nc2nnc(S)s2)cc1OC
InChIKey: FRFIXEYGXTUTBO-HNNXBMFYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity for matrix metalloprotease-3
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 473.58, ALogP 2.89, HBA 8, HBD 4, PSA 114.47, QED 0.28
Compound (SMILES): Cn1c(=O)c2c(cc(/C=C/c3ccccc3)n2O)n(C)c1=O
InChIKey: XZFRPJNOYJFZRJ-CMDGGOBGSA-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 = 560 nM (pChEMBL 6.25)
Descriptors: MW 297.31, ALogP 1.45, HBA 6, HBD 1, PSA 69.16, QED 0.73
Compound (SMILES): Cn1c(=O)c2c(cc(-c3cccc4ccccc34)n2O)n(C)c1=O
InChIKey: WHNGMMXENLSAGV-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 321.34, ALogP 2.1, HBA 6, HBD 1, PSA 69.16, QED 0.55
Compound (SMILES): O=C(O)c1ccc2ccc(/C=C/c3cc(O)cc(O)c3)nc2c1O
InChIKey: WZCUUBHCFIUECD-DAFODLJHSA-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 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 323.3, ALogP 3.22, HBA 5, HBD 4, PSA 110.88, QED 0.59
Compound (SMILES): O=C(O)c1ccc2ccc(/C=C/c3cc(Br)c(O)c(Br)c3)nc2c1O
InChIKey: KMJJJIOBTAPKHD-DAFODLJHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 Integrase in 3'-end- processing
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 465.1, ALogP 5.04, HBA 4, HBD 3, PSA 90.65, QED 0.5
Compound (SMILES): CN(CC(=O)O)Cc1c[nH]c2cc3ncnc(Nc4cccc(Br)c4)c3cc12
InChIKey: DBSQOKFNDAENBI-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 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 440.3, ALogP 4.13, HBA 5, HBD 3, PSA 94.14, QED 0.42
Compound (SMILES): CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SCC(=O)O)[C@@H](O)CCCC(=O)O
InChIKey: SBJCECYKAMVTDR-XYDKVVAXSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Compound was evaluated for its binding affinity on guinea-pig ileum
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 410.58, ALogP 4.98, HBA 4, HBD 3, PSA 94.83, QED 0.18
Compound (SMILES): COC(=O)CN(C)Cc1c[nH]c2cc3ncnc(Nc4cccc(Br)c4)c3cc12
InChIKey: OHXRQVMKFRLRKO-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 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 454.33, ALogP 4.22, HBA 6, HBD 2, PSA 83.14, QED 0.42
Compound (SMILES): Nc1nc(O)c2c(n1)CCC(CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)N2
InChIKey: HLQVKHILGYCUSU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against dihydrofolate reductase of Lactobacillus casei
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 444.45, ALogP 0.65, HBA 9, HBD 7, PSA 199.79, QED 0.29
Compound (SMILES): CCCCCCCC/C=C\CCCCCCC(C)(C)C(=O)c1nc2ccccc2o1
InChIKey: MVCOTBPZLONRSJ-QXMHVHEDSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory activity against fatty acid amide hydrolase (FAAH)
Measurement: Ki = 37100 nM (pChEMBL 4.429999828338623)
Descriptors: MW 411.63, ALogP 8.68, HBA 3, HBD 0, PSA 43.1, QED 0.16
Compound (SMILES): CC(=O)c1ccc(OCc2ccc(CN3CCCCC3)cc2)cc1.O=C(O)C(=O)O
InChIKey: ORKZENVLWQBZGR-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 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 323.44, ALogP 4.45, HBA 3, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): CCCCCCCC/C=C\CCCCCCC(C)C(=O)c1nc2ccccc2o1
InChIKey: IVWLUOWCOHHTHG-KHPPLWFESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory activity against fatty acid amide hydrolase (FAAH)
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 397.6, ALogP 8.29, HBA 3, HBD 0, PSA 43.1, QED 0.16
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)c1nc2ccccc2o1
InChIKey: APIPEDDJLOMNRC-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory activity against fatty acid amide hydrolase (FAAH)
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 383.58, ALogP 8.05, HBA 3, HBD 0, PSA 43.1, QED 0.17
Compound (SMILES): O=C(C[C@@H]1CCc2cc(Br)cc3[nH]c(=O)c(=O)n1c23)Nc1ccccc1
InChIKey: KPMYRXGASZVFJC-AWEZNQCLSA-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 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 414.26, ALogP 2.97, HBA 4, HBD 2, PSA 83.96, QED 0.65
Compound (SMILES): CC(=O)NC[C@H]1CN(c2ccc(N3CCSCC3)c(F)c2)C(=O)O1
InChIKey: FNDDDNOJWPQCBZ-ZDUSSCGKSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA expressed in baculovirus infected insect cells using kynuramine as substrate measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 353.42, ALogP 1.84, HBA 5, HBD 1, PSA 61.88, QED 0.89
Compound (SMILES): N#Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1
InChIKey: YPQJRBBAWFXRRS-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 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 277.29, ALogP 2.21, HBA 5, HBD 1, PSA 81.91, QED 0.86
Compound (SMILES): O=C1Nc2c(CO)ccnc2N(C2CC2)c2ncccc21
InChIKey: SEBABOMFNCVZGF-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 282.3, ALogP 1.84, HBA 5, HBD 2, PSA 78.35, QED 0.88
Compound (SMILES): CSCN1c2ncccc2C(=O)N(C)c2cccnc21
InChIKey: CCPGFAZDSIYHBB-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 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 286.36, ALogP 2.53, HBA 5, HBD 0, PSA 49.33, QED 0.85
Compound (SMILES): O=c1cc(C2CCCC2)oc2ccc(OCCCCCCN3CCCCC3)cc12
InChIKey: KGKQZJYUVGMBOX-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 397.56, ALogP 5.88, HBA 4, HBD 0, PSA 42.68, QED 0.5
Compound (SMILES): O=c1cc(C2CCC2)oc2ccc(OCCCCCCN3CCCCC3)cc12
InChIKey: CUWDNZRRHPYUSF-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 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 383.53, ALogP 5.49, HBA 4, HBD 0, PSA 42.68, QED 0.54
Compound (SMILES): O=c1cc(C2CCCCC2)oc2ccc(OCCCCCCN3CCOCC3)cc12
InChIKey: CWRBRGDSLCSBPC-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 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 413.56, ALogP 5.11, HBA 5, HBD 0, PSA 51.91, QED 0.53
Compound (SMILES): O=C(OCc1ccccc1)C(CCCCn1cnc2c1NC=NCC2O)(Cc1ccccc1C(F)(F)F)C(=O)OCc1ccccc1
InChIKey: LEOPXRJBSSRVGZ-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 648.68, ALogP 6.28, HBA 9, HBD 2, PSA 115.04, QED 0.1
Compound (SMILES): O=C(O)CN1C(=O)[C@@H](NC(CCc2ccccc2)C(=O)O)C[S+]([O-])c2ccccc21
InChIKey: IRIGUIXBPNPXDH-YNYGKCPBSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibition of Angiotensin I converting enzyme in rat
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 430.48, ALogP 1.27, HBA 5, HBD 3, PSA 130, QED 0.54
Compound (SMILES): O=C(O)C(=O)O.O=C(c1ccc(OCc2ccc(CN3CCCCC3)cc2)cc1)C1CC1
InChIKey: KVQFRKOHONLFRJ-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 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 349.47, ALogP 4.84, HBA 3, HBD 0, PSA 29.54, QED 0.67
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC1(C)C)C(N)=O
InChIKey: WGCQEKFJVKJRQS-BUVIFOQVSA-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 1173.44
Compound (SMILES): O=C(O)C(=O)O.c1ccc(COc2ccc(OCc3ccc(CN4CCCCC4)cc3)cc2)cc1
InChIKey: ZVHRHOXVJPAUGE-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 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 387.52, ALogP 5.83, HBA 3, HBD 0, PSA 21.7, QED 0.49
Compound (SMILES): O=C(Cc1ccncc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: KIFXOXSGYMUANJ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]farnesyl pyrophosphate binding to human farnesyltransferase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 429.95, ALogP 4.9, HBA 3, HBD 0, PSA 46.09, QED 0.58
Compound (SMILES): CCCC1=NC(C)(C)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: BTNHDTOLKAXRBA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 388.48, ALogP 3.85, HBA 5, HBD 1, PSA 87.13, QED 0.69
Compound (SMILES): CCCC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: RRPVQZQXENNPPY-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 512.62, ALogP 6.02, HBA 5, HBD 1, PSA 87.13, QED 0.28
Compound (SMILES): CCCC1=NC2(CCSCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: QRRBUEQLWDWBFT-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: The compound was tested for the ability to displace 50% of totally specifically bound [125I]- Ang II from Angiotensin II receptor, type 1 site
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 446.58, ALogP 4.34, HBA 6, HBD 1, PSA 87.13, QED 0.61
Compound (SMILES): C[C@H]1C[C@@H](CC(=O)Nc2ccccc2)n2c(=O)c(=O)[nH]c3cc(Br)cc1c32
InChIKey: VOURPNBEHYEEGV-FZMZJTMJSA-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 = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 428.29, ALogP 3.53, HBA 4, HBD 2, PSA 83.96, QED 0.63
Compound (SMILES): CC(C)[C@H]1Cc2cc(Br)cc3[nH]c(=O)c(=O)n(c23)[C@@H]1CC(=O)O
InChIKey: YDHNAWLMNDHFJV-ZYHUDNBSSA-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 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 381.23, ALogP 2.3, HBA 4, HBD 2, PSA 92.16, QED 0.8
Compound (SMILES): CNC(=O)c1ccc(-c2noc(Cc3ccc4[nH]cc(CCN(C)C)c4c3)n2)cc1
InChIKey: PRTCSIDNPRTJHA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Displacement of radioligand [3H]5-HT binding to 5-hydroxytryptamine 1D receptor in pig caudate membrane
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 403.49, ALogP 3.27, HBA 5, HBD 2, PSA 87.05, QED 0.49
Compound (SMILES): CCc1ccnc2c1N(C)C(=O)c1cccnc1N2CC
InChIKey: GLSPGLMRBMCTDI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase at 37 degree Centigrade
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 282.35, ALogP 2.79, HBA 4, HBD 0, PSA 49.33, QED 0.85
Compound (SMILES): O=C(O)c1ccc2ccc(/C=C/c3ccc(O)cc3)nc2c1O
InChIKey: DXDQPFWGDWVGIG-LZCJLJQNSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 307.31, ALogP 3.51, HBA 4, HBD 3, PSA 90.65, QED 0.69
Compound (SMILES): CC(C)Cc1cc(=O)c2cc(OCCCCCN3CCC(O)CC3)ccc2o1
InChIKey: SIQDVGDODFEIPG-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 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 387.52, ALogP 4, HBA 5, HBD 1, PSA 62.91, QED 0.66
Compound (SMILES): CC(=O)Nc1ccc(/C=C/c2ccc3ccc(C(=O)O)c(O)c3n2)cc1
InChIKey: ICNAZHXCHRZCEK-RUDMXATFSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 Integrase in 3'-end- processing
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 348.36, ALogP 3.77, HBA 4, HBD 3, PSA 99.52, QED 0.67
Compound (SMILES): Cc1c(C2CCCCC2)oc2ccc(OCCCCCCN3CCC(O)CC3)cc2c1=O
InChIKey: MJJLENAWKXKSDR-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 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 441.61, ALogP 5.55, HBA 5, HBD 1, PSA 62.91, QED 0.52
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(Cl)cc2)N1
InChIKey: NXSHAXRMBPQCIM-YVMONPNESA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta by ELISA
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 222.63, ALogP 1.52, HBA 2, HBD 2, PSA 58.2, QED 0.56
Compound (SMILES): CC(C)NC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1nnc(S)s1
InChIKey: IRBTZGUNVJTAPX-NSHDSACASA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity for matrix metalloprotease-3
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 365.48, ALogP 2.08, HBA 6, HBD 4, PSA 96.01, QED 0.47
Compound (SMILES): Cn1c(=O)c2c(cc(-c3ccc4ccccc4c3)n2O)n(C)c1=O
InChIKey: SFNDAMBVCCFFTH-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 321.34, ALogP 2.1, HBA 6, HBD 1, PSA 69.16, QED 0.55
Compound (SMILES): CCCn1c(=O)[nH]c2[nH]cnc2c1=O
InChIKey: IWBONKMODGBEOX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at Adenosine A1 receptor in rat brain cortical membrane using [3H]N6-R-phenylisopropyladenosine (R-PIA) as radioligand
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 194.19, ALogP -0.18, HBA 4, HBD 2, PSA 83.54, QED 0.7
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](Cc2ccccc2)C(=O)N(CCCN)CC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(N)=O
InChIKey: DWRYDXIVRLJQFS-KWGBNJDESA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 1054.27
Compound (SMILES): O=C(O)CN1C(=O)[C@@H](NC(CCc2ccccc2)C(=O)O)CCc2ccccc21
InChIKey: MADRIHWFJGRSBP-ZENAZSQFSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibition of Angiotensin I converting enzyme in rat
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 396.44, ALogP 2.09, HBA 4, HBD 3, PSA 106.94, QED 0.63
Compound (SMILES): CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](Sc1ccccc1C(=O)O)[C@@H](O)CCCC(=O)O
InChIKey: GBTQTBSJKSDTJV-FGPLLPNWSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Compound was evaluated for its binding affinity on guinea-pig ileum
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 472.65, ALogP 6.66, HBA 4, HBD 3, PSA 94.83, QED 0.1
Compound (SMILES): O=C(O)CCC[C@H](O)[C@@H](/C=C\CCc1ccccc1)Sc1ccc(C(=O)O)cc1
InChIKey: ZDMDUDMRTMWMGF-WLXWOJTHSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition of [3H]LTD4 binding to guinea-pig lung membranes
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 414.52, ALogP 4.65, HBA 4, HBD 3, PSA 94.83, QED 0.35
Compound (SMILES): CCOc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OCC
InChIKey: YXOXHAUUTIOBDA-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Concentration required to inhibit the human liver recombinant fructose-1,6-bisphosphatase.
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 388.26, ALogP 4.93, HBA 5, HBD 1, PSA 56.27, QED 0.65
Compound (SMILES): Brc1cccc(Nc2ccnc3ccccc23)c1
InChIKey: HANOGSNEKFKCMV-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 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 299.17, ALogP 4.74, HBA 2, HBD 1, PSA 24.92, QED 0.74
Compound (SMILES): Nc1ccc(/C=C/c2ccc3ccc(C(=O)O)c(O)c3n2)cc1
InChIKey: DWCMUMVTENZHNQ-FPYGCLRLSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 Integrase in 3'-end- processing
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 306.32, ALogP 3.39, HBA 4, HBD 3, PSA 96.44, QED 0.64
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCCCCCCCN3CCC(O)CC3)ccc12
InChIKey: VLRNLXJDYGVNIK-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 449.59, ALogP 5.64, HBA 5, HBD 1, PSA 62.91, QED 0.38
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCc1ccsc1
InChIKey: PVSHBXRDJJCMAB-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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 399.64, ALogP 7.51, HBA 2, HBD 1, PSA 29.1, QED 0.23
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCc1ccsc1
InChIKey: YOPBWSZRYHDZAA-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 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 400.63, ALogP 7.94, HBA 3, HBD 0, PSA 26.3, QED 0.16
Compound (SMILES): CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](Sc1cccc(C(=O)O)c1)[C@@H](O)CCCC(=O)O
InChIKey: UEVIESLXSSHPJZ-GVCWIHHKSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Compound was evaluated for its binding affinity on guinea-pig ileum
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 472.65, ALogP 6.66, HBA 4, HBD 3, PSA 94.83, QED 0.1
Compound (SMILES): O=C(O)C(=O)O.c1ccc(OCc2ccc(CN3CCCCC3)cc2)cc1
InChIKey: YJBPEYOBTVNPIG-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 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 281.4, ALogP 4.25, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): O=C(O)[C@H](CC#Cc1ccccc1F)NCP(=O)(O)O
InChIKey: PFOHNQZTJDQTGP-NSHDSACASA-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 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 301.21, ALogP 0.75, HBA 3, HBD 4, PSA 106.86, QED 0.47
Compound (SMILES): O=C(O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC#Cc1ccc(F)cc1F)NCP(=O)(O)O
InChIKey: RUFIIIBMKLELDY-OALUTQOASA-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 472.43, ALogP 2.34, HBA 4, HBD 5, PSA 135.96, QED 0.27
Compound (SMILES): O=C(O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CC#Cc1ccccc1F)NCP(=O)(O)O
InChIKey: CZZZCPCMXBFLPX-GOTSBHOMSA-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 498.45, ALogP 2.63, HBA 4, HBD 5, PSA 135.96, QED 0.23
Compound (SMILES): C[C@@H]1C[C@@H](CC(=O)O)n2c(=O)c(=O)[nH]c3cc(Br)cc1c32
InChIKey: QKYXKRPCPYZMEB-SVRRBLITSA-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 = 38.3 nM (pChEMBL 7.420000076293945)
Descriptors: MW 353.17, ALogP 1.98, HBA 4, HBD 2, PSA 92.16, QED 0.81
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](Cc2ncc[nH]2)C(=O)N[C@H](Cc2cccc3ccccc23)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(N)=O
InChIKey: ZZPIZTRTJLPEKP-FKSJIRLYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 1146.37
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSCC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ncc[nH]2)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: BZDZZDYEIZSVNL-XJUKQGPFSA-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 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 1110.34
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](CC#Cc1ccccc1F)NCP(=O)(O)O
InChIKey: QRJBXCBBMUHKDQ-DQEYMECFSA-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 524.49, ALogP 3.14, HBA 4, HBD 5, PSA 135.96, QED 0.2
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc(OCCCCCN3CCC(O)CC3)cc12
InChIKey: OFMBGQSIBSOXBL-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 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 407.51, ALogP 4.47, HBA 5, HBD 1, PSA 62.91, QED 0.56
Compound (SMILES): Cn1c(=O)c2[nH]ccc2n(C)c1=O
InChIKey: XLSXPKZIKMPZHK-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 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 179.18, ALogP -0.43, HBA 4, HBD 1, PSA 59.79, QED 0.6
Compound (SMILES): Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2
InChIKey: MOJZMWJRUKIQGL-XILRTYJMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human rheumatoid synovial fibroblasts gelatinase A after 30 mins by fluorescence plate reader
Measurement: IC50 = 31400 nM (pChEMBL 4.5)
Descriptors: MW 866.78, ALogP 4.44, HBA 18, HBD 15, PSA 331.14, QED 0.11
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2coc(COc3ccc(F)c(F)c3)n2)cc1
InChIKey: WVEGRPXRCYBMGU-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 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 606.65, ALogP 5.26, HBA 8, HBD 3, PSA 126.58, QED 0.16
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2coc(COc3ccc(F)cc3)n2)cc1
InChIKey: NETATFMPBITUKO-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 588.66, ALogP 5.12, HBA 8, HBD 3, PSA 126.58, QED 0.16
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2coc(Cc3ccc(F)c(F)c3)n2)cc1
InChIKey: ULLVAYMMOWPMRM-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 590.65, ALogP 5.27, HBA 7, HBD 3, PSA 117.35, QED 0.17
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc(OCCCCN3CCC(O)CC3)cc12
InChIKey: GUFWLMZMZSIYHJ-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 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 393.48, ALogP 4.08, HBA 5, HBD 1, PSA 62.91, QED 0.61
Compound (SMILES): O=C(Nc1nnc(S)s1)N[C@@H](Cc1ccccc1)C(=O)NCC1CCCCC1
InChIKey: QMRMTXPZBMQCIT-HNNXBMFYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity for matrix metalloprotease-3
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 419.58, ALogP 3.26, HBA 6, HBD 4, PSA 96.01, QED 0.41
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc(OCCCN3CCC(O)CC3)cc12
InChIKey: MBZZPQUBYDXAHT-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 379.46, ALogP 3.69, HBA 5, HBD 1, PSA 62.91, QED 0.66
Compound (SMILES): CC(C)c1ccc(/C=C2\NC(=O)NC2=O)cc1
InChIKey: BURKMABBGWIRER-XFFZJAGNSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 230.27, ALogP 1.99, HBA 2, HBD 2, PSA 58.2, QED 0.6
Compound (SMILES): Fc1ccc(OCc2ccc(CN3CCCCC3)cc2)cc1.O=C(O)C(=O)O
InChIKey: CTXJEWPOHNHACN-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 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 299.39, ALogP 4.39, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H]1CCSSC[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: BGHGOKPNEQCGCY-RSTNRAGRSA-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 1110.34
Compound (SMILES): C[C@@]1(CC(=O)O)CCc2cc(Br)cc3[nH]c(=O)c(=O)n1c23
InChIKey: LVGGEKQCXQQSAY-AWEZNQCLSA-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 = 451 nM (pChEMBL 6.349999904632568)
Descriptors: MW 353.17, ALogP 1.59, HBA 4, HBD 2, PSA 92.16, QED 0.8
Compound (SMILES): O=[N+]([O-])c1ccc(OCCCCCN2CCCC2)cc1
InChIKey: ITOJPDNONZGUKB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity to rat histamine H3 receptor
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 278.35, ALogP 3.24, HBA 4, HBD 0, PSA 55.61, QED 0.42
Compound (SMILES): CCCn1c(=O)c2[nH]c(N(C)C)cc2n(CCC)c1=O
InChIKey: NBDXDIPYGCJDHU-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 278.36, ALogP 1.38, HBA 5, HBD 1, PSA 63.03, QED 0.9
Compound (SMILES): Cn1c(=O)c2c(ccn2C)n(C)c1=O
InChIKey: VJEONQKOZGKCAK-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 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 193.21, ALogP -0.42, HBA 5, HBD 0, PSA 48.93, QED 0.57
Compound (SMILES): COC(=O)c1ccc2ccc(/C=C/c3ccc(O)c(O)c3)nc2c1O
InChIKey: YLBBHIUTKIEAIT-QHHAFSJGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 337.33, ALogP 3.31, HBA 6, HBD 3, PSA 99.88, QED 0.5
Compound (SMILES): O=C(O)c1ccc2ccc(/C=C/c3ccc(O)cc3O)nc2c1O
InChIKey: CPDSFOPJYPRZMV-ORCRQEGFSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: HIV integrase inhibitory potency was evaluated as IC50 on 3' processing of target DNA.
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 323.3, ALogP 3.22, HBA 5, HBD 4, PSA 110.88, QED 0.59
Compound (SMILES): CN(C)CCCCCCCCCCOc1ccc2oc(-c3ccccc3)cc(=O)c2c1
InChIKey: BPNSQEIRCIDVME-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 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 421.58, ALogP 6.52, HBA 4, HBD 0, PSA 42.68, QED 0.29
Compound (SMILES): CN(C)CCCCCCCCCOc1ccc2oc(-c3ccccc3)cc(=O)c2c1
InChIKey: FWYUTSUWWZVOGD-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 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 407.55, ALogP 6.13, HBA 4, HBD 0, PSA 42.68, QED 0.34
Compound (SMILES): CN(C)CCCCCCCCOc1ccc2oc(-c3ccccc3)cc(=O)c2c1
InChIKey: KBVFWKXRUWFQFO-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 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 393.53, ALogP 5.74, HBA 4, HBD 0, PSA 42.68, QED 0.39
Compound (SMILES): O=C(CC1CCc2cc(I)cc3[nH]c(=O)c(=O)n1c23)Nc1ccccc1
InChIKey: LZUNCUOQZQEUMA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Affinity for the glycine binding site of the NMDA receptor using [3H]- 5,7- dichloro -kynurenic acid as radio-ligand
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 461.26, ALogP 2.81, HBA 4, HBD 2, PSA 83.96, QED 0.47
Compound (SMILES): C[C@H]1Cc2cc(Cl)cc3[nH]c(=O)c(=O)n(c23)C1CC(=O)O
InChIKey: OQRLRDJMCPBHGC-UOQJWNSWSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Affinity for the glycine binding site of the NMDA receptor using [3H]- 5,7- dichloro -kynurenic acid as radio-ligand
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 308.72, ALogP 1.55, HBA 4, HBD 2, PSA 92.16, QED 0.82
Compound (SMILES): O=C(O)CCC[C@H](O)[C@@H](/C=C\CCCCCCCCCCCCCc1ccccc1)Sc1ccc(C(=O)O)cc1
InChIKey: UFSQWQQJCSNFMA-BPRKMHPJSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition of [3H]LTD4 binding to guinea-pig lung membranes
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 568.82, ALogP 8.94, HBA 4, HBD 3, PSA 94.83, QED 0.07
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc(OCCCCCCN3CCCC(O)C3)cc12
InChIKey: HMQKIWOBTLZLLA-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 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 421.54, ALogP 4.86, HBA 5, HBD 1, PSA 62.91, QED 0.5
Compound (SMILES): O=c1cc(-c2cccs2)oc2ccc(OCCCCCCN3CCCCC3)cc12
InChIKey: ASAIZTYPKBAHRO-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 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 411.57, ALogP 5.95, HBA 5, HBD 0, PSA 42.68, QED 0.41
Compound (SMILES): O=c1cc(-c2ccccc2Cl)oc2ccc(OCCCCCCN3CCCCC3)cc12
InChIKey: KHUROPCMDYNJNA-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 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 439.98, ALogP 6.54, HBA 4, HBD 0, PSA 42.68, QED 0.35
Compound (SMILES): COc1ccc(/C=C/c2ccc3ccc(C(=O)O)c(O)c3n2)cc1O
InChIKey: FSLDLBJGAMZARH-QHHAFSJGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 Integrase in 3'-end- processing
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 337.33, ALogP 3.52, HBA 5, HBD 3, PSA 99.88, QED 0.67
Compound (SMILES): COc1cccc(Cc2noc(-c3ccc4[nH]cc(CCN)c4c3)n2)c1
InChIKey: XYSVDZDGDYOEQP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Displacement of radioligand [3H]5-HT binding to 5-hydroxytryptamine 1D receptor in pig caudate membrane
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 348.41, ALogP 3.32, HBA 5, HBD 2, PSA 89.96, QED 0.56
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(Cc3nc(N)ns3)cc12
InChIKey: BEDGPDAVDXHRMR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Displacement of radioligand [3H]5-HT binding to 5-hydroxytryptamine 1D receptor in pig caudate membrane
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 301.42, ALogP 2.3, HBA 5, HBD 2, PSA 70.83, QED 0.76
Compound (SMILES): O=C(NCc1ccccc1)Nc1nnc(S)s1
InChIKey: MZMFSOYMXLYVMZ-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity for matrix metalloprotease-3
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 266.35, ALogP 2.15, HBA 5, HBD 3, PSA 66.91, QED 0.59
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(-c3nc(Cc4ccc(NS(C)(=O)=O)cc4)no3)cc12
InChIKey: DXMSFKTUXGYHFG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Displacement of radioligand [3H]5-HT binding to 5-hydroxytryptamine 1D receptor in pig caudate membrane
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 439.54, ALogP 3.28, HBA 6, HBD 2, PSA 104.12, QED 0.44
Compound (SMILES): Cc1oc2cc3sc4ccccc4c3c(-c3cc(I)c(O[C@H](Cc4ccccc4)C(=O)O)c(I)c3)c2c1C
InChIKey: HPFPSGLWBHMGHX-XMMPIXPASA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Compound was evaluated for the inhibitory activity against recombinant Protein-tyrosine phosphatase 1B using, phosphotyrosyl dodecapeptide [TRDI(P)YETD(P)Y(P)YRK] as substrate
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 744.39, ALogP 9.37, HBA 4, HBD 1, PSA 59.67, QED 0.17
Compound (SMILES): O=C(O)[C@@H](Cc1ccccc1)Oc1c(I)cc(-c2c3ccccc3cc3sc4ccccc4c23)cc1I
InChIKey: RRJCXTSVGUPFHD-RUZDIDTESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Compound was evaluated for the inhibitory activity against recombinant Protein-tyrosine phosphatase 1B using, phosphotyrosyl dodecapeptide [TRDI(P)YETD(P)Y(P)YRK] as substrate
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 726.37, ALogP 9.16, HBA 3, HBD 1, PSA 46.53, QED 0.17
Compound (SMILES): Cc1ccnc2c1N(C)C(=O)c1cccnc1N2C1CC1
InChIKey: AROAJCGIVIHNIF-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 280.33, ALogP 2.68, HBA 4, HBD 0, PSA 49.33, QED 0.81
Compound (SMILES): O=C(O)c1ccc2ccc(/C=C/c3ccc([N+](=O)[O-])cc3)nc2c1O
InChIKey: KWRMAQBKSXXWNB-LZCJLJQNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 Integrase in 3'-end- processing
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 336.3, ALogP 3.72, HBA 5, HBD 2, PSA 113.56, QED 0.55
Compound (SMILES): O=C(CC1CCc2cc(Br)cc3[nH]c(=O)c(=O)n1c23)Nc1ccccc1
InChIKey: KPMYRXGASZVFJC-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Affinity for the glycine binding site of the NMDA receptor using [3H]- 5,7- dichloro -kynurenic acid as radio-ligand
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 414.26, ALogP 2.97, HBA 4, HBD 2, PSA 83.96, QED 0.65
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc(OCCCCCCC3CCNC(CCO)C3)cc12
InChIKey: ILHCFXHHSGJCMQ-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 449.59, ALogP 5.54, HBA 5, HBD 2, PSA 71.7, QED 0.38
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)Nc1nnc(S)s1
InChIKey: NVYQUIXKTUPQLY-VIFPVBQESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity for matrix metalloprotease-3
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 353.43, ALogP 1.01, HBA 7, HBD 5, PSA 116.24, QED 0.41