lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCc1c(OCCCOc2ccc3c(ccn3CC(=O)O)c2)ccc2c(C#N)c[nH]c12
InChIKey: UQTWKTKHAGSRJD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPAR gamma by SPA assay
Measurement: IC50 = 759 nM (pChEMBL 6.119999885559082)
Descriptors: MW 431.49, ALogP 4.88, HBA 5, HBD 2, PSA 100.27, QED 0.35
Compound (SMILES): COc1cc2c(cc1OC)-c1n[nH]c(Nc3ccc(Cl)cc3)c1C2
InChIKey: XRRBNRLNVPJQKM-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity against PDGFRbeta kinase
Measurement: IC50 = 659 nM (pChEMBL 6.179999828338623)
Descriptors: MW 341.8, ALogP 4.4, HBA 4, HBD 2, PSA 59.17, QED 0.58
Compound (SMILES): COc1cc2c(cc1OC)-c1n[nH]c(Nc3cc(Cl)ccc3Cl)c1C2
InChIKey: GMKFVPVPKCTMCO-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity against PDGFRbeta kinase
Measurement: IC50 = 6220 nM (pChEMBL 5.210000038146973)
Descriptors: MW 376.24, ALogP 5.05, HBA 4, HBD 2, PSA 59.17, QED 0.52
Compound (SMILES): CCCc1c(OCCCOc2ccc3c(ccn3CC(=O)O)c2)ccc2c(C(=O)C(F)(F)F)c[nH]c12
InChIKey: GHGWDIVXERLYFN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPAR gamma by SPA assay
Measurement: IC50 = 2405 nM (pChEMBL 5.619999885559082)
Descriptors: MW 502.49, ALogP 5.75, HBA 5, HBD 2, PSA 93.55, QED 0.2
Compound (SMILES): CCCc1c(OCCCOc2cccc3c2ccn3CC(=O)O)ccc2cc(-c3ccccc3)[nH]c12
InChIKey: YRFJWRCVNFMVHJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPAR gamma by SPA assay
Measurement: IC50 = 1679 nM (pChEMBL 5.78000020980835)
Descriptors: MW 482.58, ALogP 6.67, HBA 4, HBD 2, PSA 76.48, QED 0.21
Compound (SMILES): COc1cc2c(cc1OC)-c1n[nH]c(Nc3ccc(Cl)cc3Cl)c1C2
InChIKey: OEYHUXZATDICNL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity against PDGFRbeta kinase
Measurement: IC50 = 5420 nM (pChEMBL 5.269999980926514)
Descriptors: MW 376.24, ALogP 5.05, HBA 4, HBD 2, PSA 59.17, QED 0.52
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC(CCCCCCCCCCC(=O)OC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)[C@@H]2O
InChIKey: DPLBFKGCEFASTL-FNFZMYQISA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibitory activity against type 1 17beta-HSD expressed in transfected HEK293 cells
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 705.9, ALogP 5.32, HBA 12, HBD 5, PSA 186.07, QED 0.11
Compound (SMILES): CCOC(=O)Cn1c(CNC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)nc2ccccc21
InChIKey: PZVVDRYHHWKNGZ-WNJJXGMVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin II from rat delta opioid receptor in brain P2 synaptosomes
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 583.69, ALogP 3.06, HBA 8, HBD 3, PSA 139.78, QED 0.26
Compound (SMILES): COc1ccc2[nH]c(-c3cnc4ccccc4n3)nc2c1
InChIKey: PQWHSWHSLXLDCB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 276.3, ALogP 3.18, HBA 4, HBD 1, PSA 63.69, QED 0.61
Compound (SMILES): Oc1c2nnnc-2nc2n1CCS2
InChIKey: NVDLXXNQSLZJIY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 195.21, ALogP -0.02, HBA 7, HBD 1, PSA 76.72, QED 0.6
Compound (SMILES): NC(=O)C1CCc2c1[nH]c1ccc(Cl)cc21
InChIKey: DEAPWAXHFACEKU-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibitory activity against recombinant human SIRT1 expressed in Escherichia coli by fluorimetric assay
Measurement: IC50 = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 234.69, ALogP 2.34, HBA 1, HBD 2, PSA 58.88, QED 0.78
Compound (SMILES): NC(=O)C1CCc2c1[nH]c1ccccc21
InChIKey: UMEZZQGXYXSVLK-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibitory activity against recombinant human SIRT1 expressed in Escherichia coli by fluorimetric assay
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 200.24, ALogP 1.68, HBA 1, HBD 2, PSA 58.88, QED 0.72
Compound (SMILES): NC(=O)C1CCCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: ABIVOOWWGYJNLV-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibitory activity against recombinant human SIRT1 expressed in Escherichia coli by fluorimetric assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 262.74, ALogP 3.12, HBA 1, HBD 2, PSA 58.88, QED 0.76
Compound (SMILES): CCCc1c(OCCC(C)CCOc2cccc3c2ccn3CC(=O)O)ccc2c(C(F)(F)F)noc12
InChIKey: OZQNBEMTLPTJIG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPAR gamma by SPA assay
Measurement: IC50 = 1452 nM (pChEMBL 5.840000152587891)
Descriptors: MW 518.53, ALogP 6.71, HBA 6, HBD 1, PSA 86.72, QED 0.22
Compound (SMILES): Cc1cc2nc(-c3cnc4ccccc4n3)[nH]c2cc1C
InChIKey: CINPIEHCQFOLGK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 274.33, ALogP 3.79, HBA 3, HBD 1, PSA 54.46, QED 0.57
Compound (SMILES): Cc1cc(Cl)cc2[nH]c(-c3cnc4ccccc4n3)nc12
InChIKey: XDMKSMUNVABQNX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 294.75, ALogP 4.13, HBA 3, HBD 1, PSA 54.46, QED 0.57
Compound (SMILES): Clc1cc(Cl)c2[nH]c(-c3cnc4ccccc4n3)nc2c1
InChIKey: WDSMKZXZLZTCFS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 315.16, ALogP 4.48, HBA 3, HBD 1, PSA 54.46, QED 0.56
Compound (SMILES): NC(=O)[C@H]1CCCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: ABIVOOWWGYJNLV-JTQLQIEISA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibitory activity against recombinant human SIRT1 expressed in Escherichia coli by fluorimetric assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 262.74, ALogP 3.12, HBA 1, HBD 2, PSA 58.88, QED 0.76
Compound (SMILES): NC(=O)[C@@H]1CCCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: ABIVOOWWGYJNLV-SNVBAGLBSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibitory activity against recombinant human SIRT1 expressed in Escherichia coli by fluorimetric assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 262.74, ALogP 3.12, HBA 1, HBD 2, PSA 58.88, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@H](CCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)[C@@H]2O
InChIKey: BSSSXFOHTFMIBW-OITWSRPRSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibitory activity against type 1 17beta-HSD expressed in transfected HEK293 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 719.92, ALogP 5.71, HBA 12, HBD 5, PSA 186.07, QED 0.1
Compound (SMILES): CCCc1c(OCCC(C)CCOc2ccc3c(ccn3CC(=O)O)c2)ccc2c(C(F)(F)F)noc12
InChIKey: CLHNZVNBTRJSNX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPAR gamma by SPA assay
Measurement: IC50 = 1368 nM (pChEMBL 5.860000133514404)
Descriptors: MW 518.53, ALogP 6.71, HBA 6, HBD 1, PSA 86.72, QED 0.22
Compound (SMILES): CCCc1c(OCCCOc2cccc3c2ccn3CCC(=O)O)ccc2c(C(F)(F)F)noc12
InChIKey: IHORVCQOZNLXQR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPAR gamma by SPA assay
Measurement: IC50 = 1098 nM (pChEMBL 5.960000038146973)
Descriptors: MW 490.48, ALogP 6.08, HBA 6, HBD 1, PSA 86.72, QED 0.26
Compound (SMILES): CC(C)(C)c1cccc2c1OP(=O)(COCCn1cnc3c(N)ncnc31)OC2
InChIKey: CUQAEQOOMMNBKX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory activity against human butyryl cholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 417.41, ALogP 3.48, HBA 9, HBD 1, PSA 114.38, QED 0.5
Compound (SMILES): CC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(=O)(COCCn1cnc3c(N)ncnc31)OC2
InChIKey: SHYJAJVCEXLKIR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory activity against human butyryl cholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 473.51, ALogP 4.78, HBA 9, HBD 1, PSA 114.38, QED 0.42
Compound (SMILES): Nc1ncnc2c1ncn2CCOCP1(=O)OCc2ccccc2O1
InChIKey: LJCOOTYYOAYVGD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory activity against human butyryl cholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 361.3, ALogP 2.18, HBA 9, HBD 1, PSA 114.38, QED 0.54
Compound (SMILES): Cc1cccc2c1OP(=O)(COCCn1cnc3c(N)ncnc31)OC2
InChIKey: BVWDWGIOTQCKMK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory activity against human butyryl cholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 375.33, ALogP 2.49, HBA 9, HBD 1, PSA 114.38, QED 0.53
Compound (SMILES): COc1ccc(C(=O)c2ccccc2)cc1
InChIKey: SWFHGTMLYIBPPA-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based screening assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: IC50 > 67561 nM (pChEMBL 4.170000076293945)
Descriptors: MW 212.25, ALogP 2.93, HBA 2, HBD 0, PSA 26.3, QED 0.73
Compound (SMILES): Nc1ncnc2c1ncn2CCOCP1(=O)Nc2cccc(F)c2CO1
InChIKey: BXLGWHJTULIGEH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory activity against human butyryl cholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 378.3, ALogP 2.36, HBA 8, HBD 2, PSA 117.18, QED 0.51
Compound (SMILES): Nc1ncnc2c1ncn2CCOCP1(=O)Nc2ccccc2CO1
InChIKey: RELNQNWDRHOCQJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory activity against human butyryl cholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 360.31, ALogP 2.22, HBA 8, HBD 2, PSA 117.18, QED 0.53
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCC(O)CNC(=O)/C(C#N)=C/c1ccc(O)c(O)c1
InChIKey: GVQCWBDXMLATSX-IAGONARPSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 464.43, ALogP 0.62, HBA 9, HBD 7, PSA 206.93, QED 0.17
Compound (SMILES): COc1ccc(/C=C(\C#N)C(=O)NCCCNC(=O)/C(C#N)=C/c2ccc(OC)c(O)c2)cc1O
InChIKey: JPABTWVGQZHSNN-XOBNHNQQSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 476.49, ALogP 2.25, HBA 8, HBD 4, PSA 164.7, QED 0.23
Compound (SMILES): CCCOC(CNC(=O)/C(C#N)=C/c1ccc(O)c(O)c1)CNC(=O)/C(C#N)=C/c1ccc(O)c(O)c1
InChIKey: OPOABFCDYMDJBS-GCBPPVMSSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 506.52, ALogP 2.05, HBA 9, HBD 6, PSA 195.93, QED 0.15
Compound (SMILES): C[C@@H](COc1ccc([C@@H]2c3ccc(O)cc3CC[C@@H]2c2ccccc2)cc1)N1CCCC1
InChIKey: SNURMSXWIAIOCJ-PEXXQYNDSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of binding to recombinant human ERalpha by scintillation proximity assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 427.59, ALogP 6.12, HBA 3, HBD 1, PSA 32.7, QED 0.51
Compound (SMILES): Cc1cccc2c1NP(=O)(COCCn1cnc3c(N)ncnc31)OC2
InChIKey: WUSUQKHDEJIFEV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory activity against human butyryl cholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 374.34, ALogP 2.53, HBA 8, HBD 2, PSA 117.18, QED 0.52
Compound (SMILES): CCCCCCCCc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIKey: HXBKPYIEQLLNBK-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transcriptional activity against RARbeta2
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 310.44, ALogP 5.95, HBA 1, HBD 1, PSA 37.3, QED 0.58
Compound (SMILES): C/C(=C\P(=O)(O)C(C)N)C(=O)O
InChIKey: VLBMUGTZQKDAFN-ONEGZZNKSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P04825
Assay: Inhibitory activity against aminopeptidase N (PepN) from Escherichia coli
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 193.14, ALogP 0.55, HBA 3, HBD 3, PSA 100.62, QED 0.45
Compound (SMILES): CCCCCCCCC(CP(=O)(O)C(C)N)C(=O)O
InChIKey: OWSWHFVHBUVQOR-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P04825
Assay: Inhibitory activity against aminopeptidase N (PepN) from Escherichia coli
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 293.34, ALogP 3.01, HBA 3, HBD 3, PSA 100.62, QED 0.4
Compound (SMILES): N#C/C(=C\c1ccc(C(=O)O)cc1)C(=O)NCCCNC(=O)/C(C#N)=C/c1ccc(C(=O)O)cc1
InChIKey: SGZOAEDQFHZHFU-ZIOPAAQOSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 472.46, ALogP 2.22, HBA 6, HBD 4, PSA 180.38, QED 0.23
Compound (SMILES): N#C/C(=C\c1cccc(O)c1)C(=O)NCCCCNC(=O)/C(C#N)=C/c1cccc(O)c1
InChIKey: CYQNGPBPHNJLAX-AYKLPDECSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.46, ALogP 2.62, HBA 6, HBD 4, PSA 146.24, QED 0.27
Compound (SMILES): N#C/C(=C\c1ccc(O)cc1)C(=O)NCCCCNC(=O)/C(C#N)=C/c1ccc(O)cc1
InChIKey: WOWPAYJMCOFDII-IWGRKNQJSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.46, ALogP 2.62, HBA 6, HBD 4, PSA 146.24, QED 0.27
Compound (SMILES): CCCCCCCCCc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIKey: JEDSQOLKNJLVRX-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transcriptional activity against RARbeta2
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 324.46, ALogP 6.34, HBA 1, HBD 1, PSA 37.3, QED 0.52
Compound (SMILES): CCCCOCCOc1nc(-c2ccc(C(=O)O)c(F)c2)sc1C
InChIKey: HSAOETBFVAWNRP-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transcriptional activity against RARbeta2
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 353.42, ALogP 4.15, HBA 5, HBD 1, PSA 68.65, QED 0.69
Compound (SMILES): COc1ccc(/C=C(\C#N)C(=O)NCCCCCNC(=O)/C(C#N)=C/c2ccc(OC)c(OC)c2)cc1OC
InChIKey: OIWOXICPDBWRDD-HOFJZWJUSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 532.6, ALogP 3.64, HBA 8, HBD 2, PSA 142.7, QED 0.21
Compound (SMILES): N#C/C(=C\c1ccccc1)C(=O)NCCCCNC(=O)/C(C#N)=C/c1ccccc1
InChIKey: DDMZQAXGSJKENC-YHARCJFQSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.47, ALogP 3.21, HBA 4, HBD 2, PSA 105.78, QED 0.38
Compound (SMILES): CN(C(=O)[C@H]1Cc2ccccc2O1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: PWERZIHXAWNERU-QKNQBKEWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonistic activity at kappa opioid receptor
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 366.46, ALogP 2.26, HBA 4, HBD 1, PSA 53.01, QED 0.88
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCC(CNC(=O)/C(C#N)=C/c1ccc(O)c(O)c1)OCc1ccccc1
InChIKey: KRMIQANAODJDQG-CZGKVYIXSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 554.56, ALogP 2.84, HBA 9, HBD 6, PSA 195.93, QED 0.12
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)NCCCCNC(=O)/C(C#N)=C/c2cc(O)c(O)c(OC)c2)cc(O)c1O
InChIKey: ZWHCAXNVPCSJIE-ZEELXFFVSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 522.51, ALogP 2.05, HBA 10, HBD 6, PSA 205.16, QED 0.11
Compound (SMILES): N#C/C(=C\c1ccccc1Cl)C(=O)NCCCCNC(=O)/C(C#N)=C/c1ccccc1Cl
InChIKey: MVMBYVQSQDBWNY-IWGRKNQJSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 467.36, ALogP 4.52, HBA 4, HBD 2, PSA 105.78, QED 0.32
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)NCCCNC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: WRSIYIWYCULGFM-KBXRYBNXSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Disaggregation of amyloid beta (1 to 42 residues) (unknown origin) preformed fibrils incubated with agitation for 1 min every hr measured over 80 hrs by thioflavin-T assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 398.42, ALogP 1.86, HBA 6, HBD 6, PSA 139.12, QED 0.23
Compound (SMILES): CN(C(=O)C1CCc2cc(NS(C)(=O)=O)ccc2O1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: YBAZUMJZTZPERU-ZOAFEQKISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonistic activity at kappa opioid receptor
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 473.6, ALogP 2.02, HBA 6, HBD 2, PSA 99.18, QED 0.64
Compound (SMILES): CN(C(=O)[C@@H]1Cc2ccccc2O1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: PWERZIHXAWNERU-ZVDOUQERSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonistic activity at kappa opioid receptor
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 366.46, ALogP 2.26, HBA 4, HBD 1, PSA 53.01, QED 0.88
Compound (SMILES): N#C/C(=C\c1cccc(Cl)c1)C(=O)NCCCCNC(=O)/C(C#N)=C/c1cccc(Cl)c1
InChIKey: GXRMLPQTZASFNI-AYKLPDECSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 467.36, ALogP 4.52, HBA 4, HBD 2, PSA 105.78, QED 0.32
Compound (SMILES): CN(C)CC1CCn2c(c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc32)C1
InChIKey: KAUXQCPPAWLYAB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Binding affinity to non phosphorylated PIM1
Measurement: Kd = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 438.53, ALogP 3.81, HBA 4, HBD 2, PSA 70.13, QED 0.48
Compound (SMILES): CCCCCCCN(CCCCCNc1cc(-c2ccccc2)cnn1)C(=O)Nc1ccc(F)cc1F
InChIKey: FSSUYZVDYFGHCK-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of ACAT expressed in rat liver microsomes
Measurement: IC50 = 36400 nM (pChEMBL 4.440000057220459)
Descriptors: MW 509.65, ALogP 7.51, HBA 4, HBD 2, PSA 70.15, QED 0.21
Compound (SMILES): COc1ccc(/C=C(\C#N)C(=O)NCCCCCNC(=O)/C(C#N)=C/c2ccc(OC)c(O)c2)cc1O
InChIKey: FSSRKBDGVKIOOD-ZIOPAAQOSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 504.54, ALogP 3.03, HBA 8, HBD 4, PSA 164.7, QED 0.19
Compound (SMILES): CN(C(=O)[C@H]1CCc2ccccc2O1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: WOIKPFROCVLXKE-TUNNFDKTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonistic activity at mu opioid receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 380.49, ALogP 2.65, HBA 4, HBD 1, PSA 53.01, QED 0.87
Compound (SMILES): CCCCCCCN(CCCCCNc1ccc(-c2ccccc2)nn1)C(=O)Nc1ccc(F)cc1F
InChIKey: LVXRNPYYYWSPQE-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of ACAT expressed in rat liver microsomes
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 509.65, ALogP 7.51, HBA 4, HBD 2, PSA 70.15, QED 0.21
Compound (SMILES): CN(C(=O)c1cc2ccccc2o1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: OBAUTCBNHLMCFH-RBUKOAKNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonistic activity at kappa opioid receptor
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 364.45, ALogP 3.31, HBA 4, HBD 1, PSA 56.92, QED 0.75
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NN(Cc1ccccc1)C[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: OPAJKFGNXKQUPP-KMWKJMJFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV1 protease expressed in Escherichia coli in a fluorometric assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 664.8, ALogP 4.22, HBA 7, HBD 5, PSA 140.23, QED 0.13
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NN(Cc1ccccc1)C[C@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: OPAJKFGNXKQUPP-ITMBJVNVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV1 protease expressed in Escherichia coli in a fluorometric assay
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 664.8, ALogP 4.22, HBA 7, HBD 5, PSA 140.23, QED 0.13
Compound (SMILES): N#C/C(=C\c1ccccc1Cl)C(=O)NCCCCCNC(=O)/C(C#N)=C/c1ccccc1Cl
InChIKey: CKAXZMNPUNRWBF-OZNQKUEASA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 481.38, ALogP 4.91, HBA 4, HBD 2, PSA 105.78, QED 0.29
Compound (SMILES): CC(=O)Nc1ccc2c(c1)CC(C(=O)N(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1)O2
InChIKey: OOESVMPMXGNEHV-ZOAFEQKISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonistic activity at kappa opioid receptor
Measurement: Ki = 52.4 nM (pChEMBL 7.28000020980835)
Descriptors: MW 423.51, ALogP 2.21, HBA 5, HBD 2, PSA 82.11, QED 0.74
Compound (SMILES): COC(=O)Nc1ccc2c(c1)C[C@H](C(=O)N(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1)O2
InChIKey: VMJRNRWFFHGSDM-TUNNFDKTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonistic activity at kappa opioid receptor
Measurement: Ki = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 439.51, ALogP 2.43, HBA 6, HBD 2, PSA 91.34, QED 0.72
Compound (SMILES): NCC1CCn2c(c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc32)C1
InChIKey: WCPRHIKZZFXHSD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Binding affinity to non phosphorylated PIM1
Measurement: Kd = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 410.48, ALogP 3.21, HBA 4, HBD 3, PSA 92.91, QED 0.45
Compound (SMILES): O=C(CC1Sc2ccccc2NC1=O)Nc1cccc(C(=O)O)c1
InChIKey: ZPEIYPUOQMCHAO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3'-processing catalytic activity HIV1 integrase
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 342.38, ALogP 2.83, HBA 4, HBD 3, PSA 95.5, QED 0.79
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)NCCCCCCNC(=O)/C(C#N)=C/c2cc(O)c(O)c(OC)c2)cc(O)c1O
InChIKey: HDNWMSXOXCBYTA-LQGKIZFRSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 550.57, ALogP 2.83, HBA 10, HBD 6, PSA 205.16, QED 0.09
Compound (SMILES): N#C/C(=C\c1ccccc1Cl)C(=O)NCCCCCCNC(=O)/C(C#N)=C/c1ccccc1Cl
InChIKey: QDLLSAUPGXUKBW-YHARCJFQSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 495.41, ALogP 5.3, HBA 4, HBD 2, PSA 105.78, QED 0.25
Compound (SMILES): COc1ccc(/C=C(\C#N)C(=O)NCCCCCCNC(=O)/C(C#N)=C/c2ccc(OC)c(OC)c2)cc1OC
InChIKey: HFXZEJGXVYVIRY-DFEHQXHXSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 546.62, ALogP 4.03, HBA 8, HBD 2, PSA 142.7, QED 0.19
Compound (SMILES): COC(=O)NCc1ccc2c(c1)CC[C@@H](C(=O)N(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1)O2
InChIKey: PNDTYSVYFUUGGI-ZDXQCDESSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonistic activity at kappa opioid receptor
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 467.57, ALogP 2.5, HBA 6, HBD 2, PSA 91.34, QED 0.65
Compound (SMILES): COC(=O)CSC[C@@H]1CN(C)CC[C@H]1c1ccc(Cl)cc1
InChIKey: IZICDKSTJHYQIZ-ZFWWWQNUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit [3H]DA uptake through DAT in rat synaptosomes
Measurement: Ki = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 327.88, ALogP 3.28, HBA 4, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@H](CSCC(N)=O)C1
InChIKey: PGEIIWZORYQALB-JSGCOSHPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to inhibit [3H]DA uptake through DAT in rat synaptosomes
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 312.87, ALogP 2.59, HBA 3, HBD 1, PSA 46.33, QED 0.91
Compound (SMILES): CN(C(=O)[C@@H]1CCc2ccccc2O1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: WOIKPFROCVLXKE-VWPQPMDRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonistic activity at kappa opioid receptor
Measurement: Ki = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 380.49, ALogP 2.65, HBA 4, HBD 1, PSA 53.01, QED 0.87
Compound (SMILES): CC(=O)Nc1ccc2c(c1)CCC(C(=O)N(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1)O2
InChIKey: UZNYQBPYWSEMLM-JCVDRHSJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonistic activity at kappa opioid receptor
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 437.54, ALogP 2.6, HBA 5, HBD 2, PSA 82.11, QED 0.73
Compound (SMILES): O=C1C(=O)C(c2ccc(O)cc2O)Oc2cc(O)cc(O)c21
InChIKey: JUVPWBCCVAWDJF-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 302.24, ALogP 1.39, HBA 7, HBD 4, PSA 124.29, QED 0.59
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NC[C@H]4CC[C@H](C(=O)NCCN5C6CCC5[C@@H](C(=O)OC)[C@@H](c5ccc(Cl)c(Cl)c5)C6)CC4)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: NYBAGOILAMMUMR-NCHKHCDFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]dopamine from human DAT expressed in COS7 cells
Measurement: Ki = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 1037.14
Compound (SMILES): CC(C)(C)[C@H](NS(C)(=O)=O)C(=O)NN(Cc1ccccc1)C[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: ZDEXTHUJCUWMEJ-HKFRAXQBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV1 protease expressed in Escherichia coli in a fluorometric assay
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 622.79, ALogP 2.23, HBA 7, HBD 5, PSA 148.07, QED 0.19
Compound (SMILES): CC(C)(C)[C@H](NC(=O)NCc1ccccc1)C(=O)NN(Cc1ccccc1)C[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: UIHOSKBIJUZHAQ-MCGMGUOFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV1 protease expressed in Escherichia coli in a fluorometric assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 677.85, ALogP 4.18, HBA 6, HBD 6, PSA 143.03, QED 0.12
Compound (SMILES): O=C(Cc1ccccc1)Nc1cc(C(=O)O)c(NC(=O)Cc2ccccc2)cc1C(=O)O
InChIKey: OJVKDQBWFVOYFA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3'-processing catalytic activity HIV1 integrase
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 432.43, ALogP 3.45, HBA 4, HBD 4, PSA 132.8, QED 0.43
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)N[C@H]1CCCC[C@@H]1NC(=O)/C(C#N)=C/c1ccc(O)c(O)c1
InChIKey: LLQAFRKQJAOAMO-CTCSNIDZSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 488.5, ALogP 2.57, HBA 8, HBD 6, PSA 186.7, QED 0.2
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1ccccc1
InChIKey: WXVLIIDDWFGYCV-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 241.25, ALogP 2.64, HBA 2, HBD 2, PSA 66.4, QED 0.87
Compound (SMILES): C[C@@H]1CCN(CCOc2ccc([C@@H]3c4ccc(O)cc4CC[C@@H]3c3ccccc3)cc2)C1
InChIKey: JAVIIUAYGNOEAR-NRZUKODWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of binding to recombinant human ERalpha by scintillation proximity assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 427.59, ALogP 5.97, HBA 3, HBD 1, PSA 32.7, QED 0.53
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCCCCc1nc(O)c(CCCNC(=O)C2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)nc1C
InChIKey: KHLLDLLKRUGXCV-FHRQCFKPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin-II from delta opioid receptor in rat brain synaptosomal membranes
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 939.17, ALogP 4.67, HBA 11, HBD 7, PSA 237.33, QED 0.06
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCCCCc1nc(C)c(CCCNC(=O)C2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)nc1O
InChIKey: CHKFIUAMEUVMNR-FHRQCFKPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin-II from delta opioid receptor in rat brain synaptosomal membranes
Measurement: Ki = 0.092 nM (pChEMBL 10.039999961853027)
Descriptors: MW 939.17, ALogP 4.67, HBA 11, HBD 7, PSA 237.33, QED 0.06
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2CC1C(=O)NCCCCCCNC(=O)C1Cc2ccccc2CN1C(=O)[C@H](Cc1c(C)cc(O)cc1C)N(C)C)N(C)C
InChIKey: WQLMNYRHCQXDKA-QYXCYUBVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin-II from delta opioid receptor in rat brain synaptosomal membranes
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 873.15, ALogP 5.68, HBA 8, HBD 4, PSA 145.76, QED 0.1
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2CC1C(=O)NCCCc1nc(O)c(CCCNC(=O)C2Cc3ccccc3CN2C(=O)[C@H](Cc2c(C)cc(O)cc2C)N(C)C)nc1C)N(C)C
InChIKey: GDJAYRWKBABTAT-VRNAFJHGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin-II from delta opioid receptor in rat brain synaptosomal membranes
Measurement: Ki = 0.287 nM (pChEMBL 9.539999961853027)
Descriptors: MW 981.25, ALogP 5.49, HBA 11, HBD 5, PSA 191.77, QED 0.07
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCCCCc1nc(O)c(CCNC(=O)C2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)nc1C
InChIKey: QSLVDGURDXVNRV-OYVXWBFTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin-II from delta opioid receptor in rat brain synaptosomal membranes
Measurement: Ki = 0.107 nM (pChEMBL 9.970000267028809)
Descriptors: MW 925.14, ALogP 4.28, HBA 11, HBD 7, PSA 237.33, QED 0.07
Compound (SMILES): COc1cccc(/C=C(\C#N)C(=O)NCCCNC(=O)/C(C#N)=C/c2cccc(OC)c2)c1
InChIKey: IXHKPBXHBVDCBO-ZIOPAAQOSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 444.49, ALogP 2.84, HBA 6, HBD 2, PSA 124.24, QED 0.33
Compound (SMILES): O=C(O)c1ccccc1NC(=O)C(c1ccccc1)c1ccccc1
InChIKey: NDZQPXFPOCTXEF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 331.37, ALogP 4.16, HBA 2, HBD 2, PSA 66.4, QED 0.74
Compound (SMILES): O=C(N/N=C/c1ccc(/C=N/NC(=O)c2cc(O)cc(O)c2)cc1)c1cc(O)cc(O)c1
InChIKey: GNITWRJZRGPYKV-ASIDMNOUSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3'-processing catalytic activity HIV1 integrase
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 434.41, ALogP 2.04, HBA 8, HBD 6, PSA 163.84, QED 0.26
Compound (SMILES): N#C/C(=C\c1cccc(Cl)c1)C(=O)NCCCCCNC(=O)/C(C#N)=C/c1cccc(Cl)c1
InChIKey: BKUJAVMBIRSZJW-ZIOPAAQOSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 481.38, ALogP 4.91, HBA 4, HBD 2, PSA 105.78, QED 0.29
Compound (SMILES): COc1cccc(/C=C(\C#N)C(=O)NCCCCCNC(=O)/C(C#N)=C/c2cccc(OC)c2)c1
InChIKey: BGHOFKSYNOJVHT-HOFJZWJUSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 472.55, ALogP 3.62, HBA 6, HBD 2, PSA 124.24, QED 0.28
Compound (SMILES): COc1ccc(/C=C(\C#N)C(=O)NCCCCNC(=O)/C(C#N)=C/c2ccc(OC)c(O)c2)cc1O
InChIKey: ZPZKMIJVPGOTQG-AYKLPDECSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 490.52, ALogP 2.64, HBA 8, HBD 4, PSA 164.7, QED 0.21
Compound (SMILES): N#C/C(=C\c1ccc(C(=O)O)cc1)C(=O)NCCCCNC(=O)/C(C#N)=C/c1ccc(C(=O)O)cc1
InChIKey: IGXWSZXUYLRHJU-JFMUQQRKSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 486.48, ALogP 2.61, HBA 6, HBD 4, PSA 180.38, QED 0.21
Compound (SMILES): COc1cccc(/C=C(\C#N)C(=O)NCCCCNC(=O)/C(C#N)=C/c2cccc(OC)c2)c1
InChIKey: OZKAKFHCRCUTPY-JFMUQQRKSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 458.52, ALogP 3.23, HBA 6, HBD 2, PSA 124.24, QED 0.3
Compound (SMILES): COc1ccc(/C=C(\C#N)C(=O)NCCCCNC(=O)/C(C#N)=C/c2ccc(OC)cc2)cc1
InChIKey: FZOGQGBVIYGCOU-YHARCJFQSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 458.52, ALogP 3.23, HBA 6, HBD 2, PSA 124.24, QED 0.3
Compound (SMILES): CCCCCc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIKey: VRGQQLFRUKMDSW-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transcriptional activity against RARbeta2
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 268.36, ALogP 4.78, HBA 1, HBD 1, PSA 37.3, QED 0.77
Compound (SMILES): CCCCCCc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIKey: ROJCBWVSXWIGAL-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transcriptional activity against RARbeta2
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 282.38, ALogP 5.17, HBA 1, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): CCCCCCCc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIKey: XVROSBHWACAQRL-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transcriptional activity against RARbeta2
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 296.41, ALogP 5.56, HBA 1, HBD 1, PSA 37.3, QED 0.65
Compound (SMILES): COc1ccc(/C=C(\C#N)C(=O)NCCCCCNC(=O)/C(C#N)=C/c2ccc(OC)cc2)cc1
InChIKey: YXUIFJJBPHBDBY-LKNRODPVSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 472.55, ALogP 3.62, HBA 6, HBD 2, PSA 124.24, QED 0.28
Compound (SMILES): N#C/C(=C\c1cccc(Cl)c1)C(=O)NCCCCCCNC(=O)/C(C#N)=C/c1cccc(Cl)c1
InChIKey: OBUOKQOGCNVGOT-JFMUQQRKSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 495.41, ALogP 5.3, HBA 4, HBD 2, PSA 105.78, QED 0.25
Compound (SMILES): O=C1C(=O)C(c2cc(O)c(O)c(O)c2)Oc2cc(O)cc(O)c21
InChIKey: OMXQTMJPGOSGPN-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 318.24, ALogP 1.1, HBA 8, HBD 5, PSA 144.52, QED 0.39
Compound (SMILES): COc1ccc(/C=C(\C#N)C(=O)NCCCCNC(=O)/C(C#N)=C/c2ccc(OC)c(OC)c2)cc1OC
InChIKey: ADZAHZGYAFUHJU-JFMUQQRKSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 518.57, ALogP 3.25, HBA 8, HBD 2, PSA 142.7, QED 0.23
Compound (SMILES): O=C(O)c1ccccc1C(=O)c1ccccc1
InChIKey: FGTYTUFKXYPTML-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 226.23, ALogP 2.62, HBA 2, HBD 1, PSA 54.37, QED 0.82
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)N2CCNC(=O)CCCN1CCCc2cc3c(cc21)C(C)(C)C1=CC(=[N+](C)C)C=CC1=C3.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: OOXDSSIGOMBXFF-WKIMUTGTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]dopamine from human DAT expressed in COS7 cells
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 730.8, ALogP 7.34, HBA 5, HBD 1, PSA 64.89, QED 0.22
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)OCCCCCCOC(=O)/C(C#N)=C/c1ccc(O)c(O)c1
InChIKey: KJLSCXWRGNSNDI-AYKLPDECSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 492.48, ALogP 3.67, HBA 10, HBD 4, PSA 181.1, QED 0.12
Compound (SMILES): COc1cccc(/C=C(\C#N)C(=O)NCCCCCCNC(=O)/C(C#N)=C/c2cccc(OC)c2)c1
InChIKey: INJLRHDAAMBMRV-DFEHQXHXSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 486.57, ALogP 4.01, HBA 6, HBD 2, PSA 124.24, QED 0.25
Compound (SMILES): COc1ccc(/C=C(\C#N)C(=O)NCCCCCCNC(=O)/C(C#N)=C/c2ccc(OC)cc2)cc1
InChIKey: HQAODQRFPTYAQW-GJHDBBOXSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 486.57, ALogP 4.01, HBA 6, HBD 2, PSA 124.24, QED 0.25
Compound (SMILES): COc1ccc(/C=C(\C#N)C(=O)NCCCNC(=O)/C(C#N)=C/c2ccc(OC)cc2)cc1
InChIKey: BEQGWORDWFGHGC-OZNQKUEASA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 444.49, ALogP 2.84, HBA 6, HBD 2, PSA 124.24, QED 0.33
Compound (SMILES): COc1ccc(/C=C(\C#N)C(=O)NCCCNC(=O)/C(C#N)=C/c2ccc(OC)c(OC)c2)cc1OC
InChIKey: TYJQRAZVUQBOJH-ZIOPAAQOSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 504.54, ALogP 2.86, HBA 8, HBD 2, PSA 142.7, QED 0.26
Compound (SMILES): O=C(O)c1ccccc1C(=O)c1ccc(Br)cc1
InChIKey: NONNFIAFWRSPPY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 305.13, ALogP 3.38, HBA 2, HBD 1, PSA 54.37, QED 0.88
Compound (SMILES): CC(C)(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NN(Cc1ccccc1)C[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: IJSZWEWMVALCDK-MCGMGUOFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV1 protease expressed in Escherichia coli in a fluorometric assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 678.83, ALogP 4.61, HBA 7, HBD 5, PSA 140.23, QED 0.13
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCCCCNC(=O)C1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: JSRJJBASKHLXAZ-YZNAZWRISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin-II from delta opioid receptor in rat brain synaptosomal membranes
Measurement: Ki = 0.124 nM (pChEMBL 9.90999984741211)
Descriptors: MW 788.99, ALogP 3.69, HBA 8, HBD 6, PSA 191.32, QED 0.11
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCCCCCCNC(=O)C1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: VJIXEMXKNBJTQB-GCGBLBKRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin-II from delta opioid receptor in rat brain synaptosomal membranes
Measurement: Ki = 0.129 nM (pChEMBL 9.890000343322754)
Descriptors: MW 817.04, ALogP 4.47, HBA 8, HBD 6, PSA 191.32, QED 0.09
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCCCCCCCCCCNC(=O)C1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: WGSCXEFFOVZNEM-QCSGVJIWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin-II from delta opioid receptor in rat brain synaptosomal membranes
Measurement: Ki = 1.53 nM (pChEMBL 8.8100004196167)
Descriptors: MW 873.15, ALogP 6.03, HBA 8, HBD 6, PSA 191.32, QED 0.06
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c(O)c1)C(=O)NCCCCCCNC(=O)/C(C#N)=C/c1cc(O)c(O)c(O)c1
InChIKey: RKAWPPGSQKWAKM-ZEELXFFVSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 522.51, ALogP 2.23, HBA 10, HBD 8, PSA 227.16, QED 0.09
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)CCC(C(=O)N(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1)O2
InChIKey: ACGXEHCYMVMMDU-ZPVUCFGCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonistic activity at kappa opioid receptor
Measurement: Ki = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 473.6, ALogP 1.55, HBA 6, HBD 2, PSA 99.18, QED 0.63
Compound (SMILES): CC(=O)c1cc(C(=O)CC(=O)Nc2cccc([N+](=O)[O-])c2)sc1Nc1ccccc1
InChIKey: NWNIGFGHZZHXHB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3'-processing catalytic activity HIV1 integrase
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 423.45, ALogP 4.81, HBA 7, HBD 2, PSA 118.41, QED 0.23
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)Nc1ccc(O)c(-c2nc3ccccc3o2)c1
InChIKey: BDDJHJDPKGAPPZ-SDNWHVSQSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3'-processing catalytic activity HIV1 integrase
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 467.44, ALogP 6.02, HBA 7, HBD 2, PSA 131.64, QED 0.14
Compound (SMILES): O=C(O)c1cc(NC(=O)c2cccc3ccccc23)c(C(=O)O)cc1NC(=O)c1cccc2ccccc12
InChIKey: RTHKSIIZTFOIHL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3'-processing catalytic activity HIV1 integrase
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 504.5, ALogP 5.89, HBA 4, HBD 4, PSA 132.8, QED 0.23
Compound (SMILES): CCCS(=O)(=O)Nc1ccc2c(c1)CC[C@H](C(=O)N(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1)O2
InChIKey: CFVDZEBIIWCJDD-JBRSBNLGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonistic activity at kappa opioid receptor
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 501.65, ALogP 2.8, HBA 6, HBD 2, PSA 99.18, QED 0.55
Compound (SMILES): CN(C(=O)[C@@H]1Cc2cc(NS(C)(=O)=O)ccc2O1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: YQHGOBDJEDJFJK-VWPQPMDRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonistic activity at kappa opioid receptor
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 459.57, ALogP 1.63, HBA 6, HBD 2, PSA 99.18, QED 0.65